1.0 Version
**************************************************
The number of configurations
--------------------------------------------------
242
**************************************************
The maximum number of atom type
--------------------------------------------------
4
**************************************************
The atom types in the data file
--------------------------------------------------
Si O C
H
**************************************************
The maximum number of atoms per system
--------------------------------------------------
112
**************************************************
The maximum number of atoms per atom type
--------------------------------------------------
56
**************************************************
Reference atomic energy (eV)
--------------------------------------------------
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
**************************************************
Atomic mass
--------------------------------------------------
28.0850000000000 16.0000000000000 12.0110000000000
1.00000000000000
**************************************************
The numbers of basis sets per atom type
--------------------------------------------------
2058 2058 1083
2058
**************************************************
Basis set for Si
--------------------------------------------------
1 1
1 2
1 3
1 4
2 1
2 2
2 3
2 4
3 1
117 32
3 3
165 32
4 1
217 27
4 3
165 31
137 32
242 32
137 31
217 24
137 30
217 23
6 3
6 4
185 32
106 32
127 32
7 4
8 1
217 20
8 3
8 4
9 1
212 27
137 28
200 24
122 32
122 31
10 3
10 4
11 1
217 19
11 3
11 4
12 1
12 2
12 3
12 4
13 1
13 2
13 3
13 4
14 1
14 2
14 3
14 4
15 1
15 2
15 3
15 4
16 1
16 2
16 3
16 4
17 1
17 2
17 3
17 4
180 32
18 2
18 3
18 4
142 32
19 2
19 3
19 4
142 31
227 32
20 3
20 4
21 1
207 28
21 3
21 4
22 1
22 2
22 3
22 4
23 1
23 2
23 3
23 4
24 1
24 2
24 3
24 4
185 31
227 31
25 3
25 4
26 2
26 3
26 4
27 1
27 3
27 4
28 3
28 4
29 1
29 2
29 3
29 4
30 1
227 16
30 3
30 4
227 15
31 3
31 4
175 28
32 3
32 4
207 27
33 3
33 4
34 3
34 4
195 32
35 3
35 4
36 1
36 2
36 3
36 4
37 1
37 2
37 3
37 4
38 1
38 2
38 3
38 4
39 1
39 2
39 3
39 4
195 28
40 2
40 3
40 4
41 1
41 2
41 3
41 4
227 11
232 31
42 4
43 1
226 32
43 3
43 4
44 2
44 3
44 4
180 31
45 2
45 3
45 4
46 1
46 2
46 3
46 4
189 32
47 2
47 3
47 4
217 18
48 2
48 3
48 4
49 1
49 2
49 3
49 4
50 1
50 2
50 3
50 4
51 3
51 4
52 3
52 4
53 3
53 4
54 3
54 4
55 3
55 4
56 2
56 3
56 4
57 1
57 2
57 3
57 4
58 2
58 3
58 4
212 24
59 4
60 3
60 4
61 3
61 4
62 2
62 3
62 4
63 2
63 3
63 4
64 1
64 2
64 3
64 4
65 2
65 3
65 4
226 28
66 2
66 3
66 4
67 1
67 2
67 3
67 4
207 24
68 2
68 3
68 4
69 1
69 2
69 3
69 4
70 1
70 2
70 3
70 4
71 1
71 3
71 4
72 1
72 2
72 3
72 4
73 1
73 2
73 3
73 4
74 1
74 2
74 3
74 4
75 2
75 3
75 4
207 23
76 3
76 4
77 2
77 3
77 4
78 2
78 3
78 4
217 16
79 2
79 3
79 4
226 27
80 3
80 4
81 1
81 2
81 3
81 4
82 1
226 24
82 3
82 4
83 1
226 23
83 3
83 4
195 27
84 2
84 3
84 4
195 20
85 2
85 3
85 4
86 1
207 20
86 3
86 4
87 1
207 19
87 3
87 4
88 2
242 24
88 4
226 20
89 3
89 4
90 2
90 3
90 4
111 32
154 32
200 20
127 31
212 12
222 32
237 30
111 31
185 28
200 19
165 25
132 32
200 12
101 32
207 18
222 31
180 30
111 29
142 28
195 19
127 30
117 29
111 28
155 32
117 28
142 27
92 24
111 27
117 27
217 15
160 32
195 16
94 27
180 28
222 30
160 28
101 31
111 25
195 12
165 24
111 24
154 31
189 30
185 27
94 25
217 12
212 8
222 28
122 28
111 23
189 23
195 8
175 24
132 28
185 24
142 24
195 7
137 27
190 32
101 29
189 20
106 29
122 27
222 27
185 20
137 26
175 23
195 4
200 11
111 21
117 26
106 28
222 26
111 20
94 17
194 32
200 8
111 19
222 24
149 32
101 28
237 20
170 31
127 28
154 28
170 28
222 16
175 12
100 27
111 18
194 28
200 7
194 27
106 24
115 30
185 19
96 4
142 23
189 19
185 18
200 4
96 9
137 25
200 3
117 24
137 24
127 27
222 15
132 27
232 12
100 24
137 23
212 7
106 22
226 19
217 11
170 27
207 12
100 23
222 14
111 16
194 24
137 22
237 19
226 17
212 4
175 10
199 31
106 20
127 24
212 3
106 19
222 13
100 21
211 23
222 12
117 23
100 20
175 4
106 18
154 26
211 8
101 26
149 31
106 16
217 8
199 23
111 14
165 21
142 21
222 11
190 24
127 23
186 32
100 3
154 22
149 27
149 24
100 7
242 23
175 3
202 16
165 20
199 21
194 19
137 20
211 4
194 16
217 7
101 3
101 4
142 19
149 23
101 7
101 8
154 20
155 31
101 11
101 12
226 8
142 16
101 15
101 16
199 20
137 19
101 19
199 19
137 18
189 12
101 23
101 24
102 1
222 8
102 3
102 4
207 8
226 7
102 7
102 8
102 9
170 24
199 16
102 12
189 11
102 14
102 15
102 16
155 28
185 12
231 23
102 20
185 11
102 22
222 7
102 24
170 23
170 20
102 27
102 28
155 27
102 30
102 31
102 32
160 27
189 9
210 28
103 4
194 15
103 6
237 12
103 8
142 15
170 19
103 11
242 20
194 12
222 6
103 15
103 16
194 8
142 14
103 19
103 20
194 4
226 6
222 4
103 24
103 25
186 28
221 32
103 28
226 4
207 7
103 31
103 32
104 1
231 16
104 3
104 4
142 13
217 6
104 7
104 8
104 9
149 20
242 16
210 23
193 32
155 26
104 15
104 16
202 9
180 25
104 19
104 20
174 32
104 22
210 20
104 24
142 12
189 6
217 4
237 8
165 17
104 30
104 31
104 32
155 24
154 19
221 31
105 4
206 20
105 6
105 7
105 8
160 26
155 23
221 28
210 4
142 11
105 14
231 8
105 16
186 20
137 17
105 19
105 20
149 16
105 22
105 23
105 24
105 25
105 26
210 3
242 15
180 24
105 30
105 31
105 32
106 1
206 19
106 3
106 4
106 5
106 6
106 7
106 8
106 9
165 16
106 11
199 12
189 4
106 14
106 15
107 1
193 28
107 3
107 4
185 8
107 6
107 7
107 8
107 9
107 10
107 11
242 8
107 13
107 14
107 15
107 16
160 24
107 18
107 19
230 32
137 16
221 24
107 23
107 24
107 25
185 7
107 27
107 28
226 3
165 12
107 31
107 32
108 1
206 16
108 3
108 4
206 4
108 6
108 7
108 8
193 24
108 10
108 11
108 12
142 10
108 14
108 15
108 16
206 3
189 3
108 19
230 16
242 7
108 22
108 23
108 24
108 25
160 23
108 27
108 28
108 29
108 30
108 31
108 32
205 32
180 23
109 3
109 4
185 4
188 28
109 7
109 8
193 23
237 4
109 11
109 12
142 8
109 14
109 15
109 16
188 27
109 18
209 31
109 20
170 18
193 20
109 23
109 24
109 25
185 3
109 27
109 28
165 11
193 19
109 31
109 32
110 1
225 23
110 3
110 4
137 15
110 6
110 7
110 8
110 9
225 20
110 11
236 24
184 32
110 14
110 15
110 16
110 17
149 12
110 19
110 20
184 31
110 22
209 28
110 24
110 25
180 22
110 27
110 28
184 28
110 30
110 31
110 32
111 1
184 24
111 3
111 4
188 24
111 6
236 23
111 8
188 23
193 18
111 11
111 12
149 11
112 1
205 31
112 3
112 4
184 23
193 16
236 16
112 8
112 9
225 19
112 11
112 12
112 13
112 14
199 8
112 16
193 15
205 24
112 19
112 20
188 20
184 20
112 23
112 24
184 19
170 16
112 27
112 28
209 20
193 12
209 19
112 32
113 1
113 2
113 3
113 4
209 16
113 6
113 7
113 8
160 20
160 19
113 11
113 12
170 8
205 20
221 22
113 16
149 8
113 18
217 2
113 20
155 20
184 12
216 32
113 24
149 7
209 12
113 27
113 28
225 18
184 11
199 4
113 32
205 19
216 31
209 11
190 23
221 19
221 16
149 4
114 8
216 28
114 10
170 7
190 20
122 22
122 21
229 23
193 11
184 8
209 10
154 16
199 2
205 16
184 4
114 23
190 19
242 6
114 26
142 7
198 27
198 19
188 15
154 15
180 20
137 12
132 21
209 7
190 16
122 20
132 20
149 3
115 8
193 8
236 12
170 4
202 8
122 19
170 3
188 13
216 24
122 17
132 18
154 12
116 1
184 3
116 3
229 8
116 5
193 7
228 24
116 8
193 4
183 32
116 11
116 12
116 13
205 12
116 15
116 16
148 32
116 18
236 11
116 20
137 11
116 22
209 4
116 24
116 25
137 10
221 15
116 28
160 12
242 1
221 13
116 32
117 1
236 8
221 12
241 31
188 12
183 28
117 7
117 8
155 19
180 19
117 11
117 12
225 17
160 8
117 15
117 16
117 17
155 16
235 31
117 20
117 21
193 2
118 2
118 3
118 4
118 5
192 32
118 7
118 8
118 9
118 10
118 11
118 12
183 24
225 16
118 15
118 16
118 17
118 18
118 19
118 20
183 23
118 22
118 23
118 24
192 31
183 22
118 27
118 28
205 11
118 30
118 31
118 32
142 5
119 2
119 3
119 4
148 28
119 6
119 7
119 8
169 32
174 31
241 24
119 12
137 9
119 14
119 15
119 16
142 4
205 7
119 19
119 20
154 10
183 20
216 23
119 24
142 3
119 26
119 27
119 28
183 19
205 6
119 31
119 32
154 9
120 2
120 3
120 4
188 11
174 28
120 7
120 8
188 10
120 10
235 30
241 23
186 12
192 28
120 15
120 16
216 20
120 18
221 11
120 20
180 18
225 8
221 10
120 24
160 7
188 8
221 8
120 28
183 18
120 30
241 16
120 32
205 4
121 2
121 3
121 4
121 5
121 6
121 7
121 8
174 24
121 10
121 11
121 12
186 11
121 14
121 15
121 16
154 8
155 12
209 3
121 20
180 16
192 27
221 7
121 24
121 25
241 15
121 27
235 25
183 16
183 15
198 12
121 32
122 1
122 2
225 4
122 4
169 31
188 7
122 7
122 8
165 8
154 7
122 11
122 12
186 8
192 24
122 15
122 16
224 23
221 4
123 4
183 12
183 11
123 7
123 8
183 7
241 14
123 12
188 4
180 15
208 32
123 16
216 16
205 3
241 8
235 24
183 3
123 22
221 1
235 23
141 32
169 28
123 27
123 28
123 30
220 27
123 32
141 31
220 24
124 4
188 3
187 32
124 7
124 8
182 32
124 10
220 23
124 12
204 32
216 12
124 16
124 17
124 18
220 15
124 20
160 4
124 23
124 24
141 28
228 16
124 28
182 31
187 30
124 31
124 32
154 4
220 12
125 4
125 5
125 6
125 7
125 8
180 14
148 24
125 11
241 7
192 20
216 8
235 16
125 16
204 28
125 18
198 4
125 20
125 21
174 20
125 23
125 24
182 28
228 8
125 28
148 23
182 24
125 31
125 32
155 8
126 3
241 6
216 7
182 23
220 10
126 8
216 6
174 19
197 27
126 12
180 12
187 28
126 15
126 16
197 19
126 20
220 8
220 7
126 24
192 19
220 4
126 28
182 20
219 24
126 32
182 19
127 2
127 3
127 4
216 4
127 6
127 7
127 8
154 3
187 27
127 11
127 12
204 24
216 3
127 15
127 16
182 16
169 27
208 31
127 20
219 23
204 23
128 3
128 4
219 21
204 20
128 7
128 8
215 27
128 10
128 11
128 12
128 13
192 16
219 20
128 16
192 15
182 12
219 16
128 20
187 24
128 23
128 24
182 11
182 8
128 27
128 28
128 30
219 12
128 32
129 2
215 23
129 4
129 5
129 6
129 7
129 8
141 27
129 10
129 11
129 12
187 23
129 14
219 11
129 16
129 17
180 11
129 19
197 12
215 16
129 23
129 24
180 9
129 27
129 28
129 29
215 8
219 8
129 32
235 12
130 3
130 4
130 5
169 20
130 7
197 4
159 32
130 10
130 11
130 12
187 20
204 16
130 15
130 16
130 17
148 22
130 19
130 20
148 20
215 6
240 28
130 24
130 25
130 26
130 27
130 28
130 29
180 8
130 31
130 32
131 1
187 19
197 3
131 4
131 6
235 8
196 32
131 10
240 27
131 12
154 1
219 7
131 16
182 5
182 4
131 19
234 32
224 20
131 22
131 23
131 24
148 19
131 26
131 27
196 30
214 28
131 31
131 32
132 1
169 19
132 3
132 4
214 27
132 6
214 24
240 26
214 23
219 6
132 12
214 19
132 15
234 31
132 17
240 24
240 23
133 4
155 4
153 32
219 4
133 8
133 10
219 3
208 24
155 3
133 14
133 15
133 16
240 20
192 12
133 19
133 20
133 21
133 22
133 23
133 24
174 18
133 27
133 28
204 12
133 31
133 32
134 1
174 16
134 3
134 4
153 27
134 7
134 8
134 9
182 2
218 28
134 12
134 13
186 4
134 15
196 23
159 26
224 19
134 19
134 20
218 24
134 23
134 24
204 11
134 27
134 28
134 30
196 20
134 32
214 12
224 16
135 3
135 4
135 5
214 8
218 23
135 8
186 3
135 10
208 23
135 12
214 7
187 13
135 15
135 16
135 17
135 18
135 19
135 20
214 4
135 22
135 23
135 24
135 25
135 26
135 27
135 28
214 3
135 30
135 31
135 32
240 19
136 3
136 4
224 8
240 15
240 12
204 8
159 24
136 11
136 12
181 32
181 31
240 11
136 16
214 2
181 30
136 19
234 30
234 24
136 22
136 23
136 24
180 7
204 4
136 27
136 28
208 20
203 26
136 32
137 1
224 6
137 3
137 4
240 8
169 18
137 7
137 8
138 1
181 24
138 3
138 4
138 5
203 24
138 7
138 8
192 11
138 10
138 11
138 12
181 23
181 22
234 20
138 16
187 12
138 18
138 19
138 20
138 21
213 27
138 23
138 24
192 7
234 16
138 28
181 20
181 18
138 31
138 32
139 1
139 2
139 3
139 4
139 5
203 20
218 21
139 8
192 4
203 19
139 11
139 12
139 14
139 15
139 16
187 11
139 19
139 20
139 21
139 22
218 20
139 24
192 3
218 19
139 28
181 16
203 16
139 31
139 32
140 2
140 3
208 19
140 5
140 7
140 8
140 9
187 10
140 11
140 12
140 13
224 4
234 4
140 16
140 19
140 20
140 23
140 24
140 25
140 27
140 28
218 16
140 32
181 15
141 3
141 4
141 5
169 16
141 7
141 8
141 9
192 2
141 11
141 12
141 14
208 16
141 16
141 18
141 19
141 20
141 21
240 4
141 23
191 24
165 4
196 19
164 31
174 15
201 24
196 16
190 8
153 30
181 14
191 19
191 16
153 28
190 7
181 12
196 15
187 8
191 15
201 23
148 16
196 8
144 5
174 12
223 32
164 29
181 11
164 28
196 7
145 3
145 4
223 28
145 7
145 8
145 10
145 11
145 12
145 15
145 16
213 23
203 13
145 19
145 20
218 12
145 24
145 26
145 27
145 28
145 31
145 32
146 3
146 4
191 12
146 7
234 3
146 9
181 9
146 11
239 20
146 13
146 14
146 15
146 16
213 20
146 18
146 19
146 20
146 24
146 27
146 28
146 31
146 32
147 1
218 11
147 4
147 6
147 7
147 8
147 11
147 12
147 13
223 26
147 15
147 16
147 19
147 20
239 19
147 29
147 31
147 32
148 1
148 3
208 12
148 7
148 8
239 12
148 12
208 8
233 32
150 4
150 7
239 11
213 19
150 11
150 12
150 16
150 19
150 20
223 24
150 23
150 24
150 27
150 28
150 31
150 32
151 2
233 30
151 4
151 6
151 7
151 8
151 11
239 8
151 14
233 24
159 23
151 19
151 21
151 22
151 23
151 24
151 27
239 4
151 29
203 12
151 31
151 32
152 4
152 7
152 8
152 10
218 8
152 15
152 16
152 19
196 4
152 22
152 23
152 24
152 26
152 27
152 28
203 8
187 7
239 3
152 32
213 12
153 3
153 4
153 7
153 8
153 9
218 7
153 12
153 15
153 16
153 19
153 20
153 22
153 23
153 24
153 25
180 6
156 3
156 4
156 7
156 8
156 12
156 15
156 16
156 19
156 20
156 22
156 23
156 24
238 31
156 30
156 31
156 32
157 2
157 3
157 4
157 5
157 7
157 8
157 12
157 14
157 15
157 16
157 20
157 21
157 22
157 23
157 24
157 30
157 31
157 32
158 2
158 3
158 7
238 30
158 9
158 11
158 12
158 13
158 14
158 15
158 16
158 20
158 22
158 23
158 24
158 28
223 15
158 31
158 32
159 3
159 4
159 7
159 10
208 7
159 20
161 2
161 4
161 5
161 7
161 8
161 11
161 12
161 13
161 15
161 16
161 18
161 19
161 20
161 23
161 24
161 26
161 27
161 28
161 29
161 31
161 32
162 6
162 7
162 8
162 15
162 16
162 22
162 23
162 24
223 13
162 31
162 32
163 4
163 6
163 7
163 8
223 12
238 23
163 12
163 16
213 8
163 19
218 6
163 24
163 27
163 28
213 7
208 4
163 32
164 2
164 3
164 4
223 11
164 7
164 8
164 10
164 11
164 12
164 13
164 15
164 16
164 17
203 7
164 19
164 20
218 4
164 24
213 4
164 26
164 27
208 3
166 6
166 8
203 4
166 12
166 15
166 16
166 20
166 23
166 24
166 25
166 26
166 27
166 28
166 29
223 8
166 31
166 32
167 4
167 7
167 8
167 12
167 15
167 16
218 3
167 20
223 7
167 23
167 24
167 27
167 28
167 30
167 31
167 32
168 8
168 11
168 12
168 16
168 20
238 16
168 23
168 24
168 28
168 29
223 3
168 31
168 32
169 4
169 7
169 12
203 3
171 11
171 12
171 15
171 16
171 24
171 28
171 30
171 31
171 32
172 8
172 9
172 11
172 12
172 16
228 7
172 30
172 32
218 2
173 8
173 9
173 11
173 12
173 14
173 15
173 16
173 20
173 24
173 27
173 28
173 30
173 31
173 32
174 2
174 3
174 4
174 9
174 11
176 4
176 8
176 19
176 20
176 32
177 4
177 7
177 8
177 23
177 24
178 2
178 3
178 4
178 7
178 8
223 2
178 11
178 12
187 4
178 15
178 16
178 19
178 20
178 21
178 22
178 23
178 24
178 25
178 27
178 28
180 5
238 6
178 32
179 1
191 8
179 3
179 4
179 5
179 6
179 7
179 8
179 10
179 11
179 12
187 3
179 15
179 16
179 17
179 18
179 19
179 20
179 22
179 23
179 24
179 27
179 28
179 30
179 31
179 32
180 1
191 7
180 3
180 4
181 1
181 2
181 3
181 5
181 6
181 7
181 8
**************************************************
Basis set for O
--------------------------------------------------
1 5
1 6
217 75
1 8
1 9
1 10
1 11
2 5
2 6
137 88
2 8
132 85
2 10
132 84
3 5
3 6
132 83
175 69
222 87
180 86
132 82
4 5
137 87
185 88
132 79
4 9
4 10
111 88
5 5
142 86
154 87
132 77
175 51
222 86
5 11
6 5
6 6
132 76
106 86
165 85
132 75
185 86
7 5
7 6
175 50
227 83
127 82
190 83
180 85
8 5
132 70
207 78
132 68
127 80
8 10
222 85
237 67
180 83
160 85
132 65
132 64
132 63
106 85
142 83
132 62
185 85
142 82
127 78
101 87
195 75
11 5
11 6
11 7
180 82
11 9
11 10
212 62
12 5
12 6
12 7
12 8
12 9
12 10
12 11
13 5
13 6
13 7
13 8
13 9
13 10
13 11
14 5
14 6
14 7
14 8
14 9
14 10
14 11
15 5
15 6
15 7
15 8
15 9
15 10
15 11
16 5
16 6
16 7
16 8
16 9
16 10
132 56
17 5
17 6
17 7
17 8
217 65
17 10
17 11
18 5
18 6
18 7
18 8
18 9
18 10
18 11
227 67
19 6
217 64
19 8
142 79
195 50
227 47
20 5
20 6
165 82
20 8
20 9
137 80
226 75
21 5
195 48
21 7
21 8
21 9
160 75
21 11
22 5
22 6
22 7
22 8
22 9
217 62
22 11
23 5
222 83
23 7
23 8
23 9
23 10
23 11
24 5
222 76
24 7
24 8
24 9
180 78
24 11
25 5
189 57
25 7
25 8
25 9
25 10
25 11
26 5
26 6
26 8
180 73
27 5
27 6
27 7
27 8
207 76
190 72
28 5
189 54
28 8
28 9
28 10
195 46
29 5
29 6
185 71
29 8
29 9
137 76
29 11
30 5
195 44
165 81
30 8
242 83
30 10
30 11
31 5
31 6
160 72
31 8
31 9
31 11
32 5
32 6
32 8
32 9
242 74
33 6
33 7
180 72
33 9
33 11
195 43
200 47
34 8
34 9
242 68
35 6
35 7
180 70
35 9
36 5
36 6
36 7
36 8
36 9
36 10
36 11
37 5
37 6
37 7
37 8
37 9
160 65
37 11
38 5
38 6
38 7
38 8
38 9
132 52
38 11
39 5
39 6
39 7
39 8
39 9
39 10
39 11
40 5
40 6
40 7
40 8
40 9
40 10
40 11
41 5
41 6
41 7
41 8
41 9
41 11
165 72
42 6
42 8
170 79
43 5
43 6
43 7
43 8
43 9
43 10
43 11
165 71
44 6
44 8
44 9
160 64
142 65
165 70
45 6
185 69
45 8
165 69
45 10
45 11
46 5
46 6
46 7
46 8
149 81
46 10
46 11
165 68
185 55
154 82
217 60
149 77
47 11
48 5
48 6
137 69
48 8
222 75
137 67
48 11
49 5
207 72
49 7
49 8
222 71
137 66
49 11
50 5
50 6
50 7
50 8
50 9
50 10
50 11
51 5
51 6
212 50
51 9
52 5
52 8
52 9
52 11
53 5
53 6
53 8
53 9
53 11
54 5
54 6
54 8
54 9
55 5
55 6
55 8
142 64
56 5
56 6
56 7
56 8
56 9
57 5
57 6
57 7
57 8
57 9
57 10
57 11
58 6
58 8
58 9
58 11
165 67
207 71
180 69
59 9
142 63
212 44
242 67
60 9
61 5
61 6
61 8
61 9
62 5
62 6
62 7
62 8
62 9
62 11
63 5
63 6
200 46
63 9
63 10
217 57
64 5
64 6
64 8
64 9
64 10
64 11
65 6
65 8
165 62
65 11
66 5
66 6
66 7
66 8
66 9
66 10
132 51
67 5
67 6
67 7
67 8
67 9
67 10
67 11
68 5
207 69
68 7
68 8
68 9
68 10
68 11
69 5
69 6
69 7
200 34
69 9
69 10
69 11
70 5
207 65
70 7
70 8
70 9
70 10
70 11
71 5
71 6
71 7
71 8
242 53
165 61
72 5
72 6
72 7
72 8
72 9
72 10
72 11
73 5
73 6
73 7
73 8
73 9
73 11
74 5
74 6
180 68
74 8
74 9
74 10
74 11
75 6
75 8
75 9
75 10
75 11
76 5
76 6
76 8
76 9
76 11
207 62
77 6
77 8
77 9
77 11
78 5
78 6
78 8
78 9
78 11
79 5
79 6
79 7
79 8
79 9
160 62
79 11
165 53
80 6
80 8
80 9
80 11
81 5
81 6
81 7
81 8
81 9
81 10
132 48
82 5
82 6
149 72
82 8
82 9
82 10
82 11
83 5
83 6
83 7
83 8
83 9
83 10
83 11
84 5
84 6
84 7
84 8
142 60
160 61
84 11
85 5
85 6
199 82
85 8
85 9
85 10
85 11
86 5
86 6
137 64
86 8
86 9
86 10
86 11
87 5
87 6
87 7
87 8
87 9
87 10
132 47
160 54
88 6
137 63
88 8
88 9
89 5
89 6
137 62
89 8
142 58
90 5
90 6
137 61
90 8
90 9
90 10
185 49
195 41
127 73
142 56
127 72
137 60
202 47
127 71
92 34
132 43
242 44
170 78
111 86
132 38
127 70
222 58
142 54
165 48
212 43
142 52
142 51
160 48
106 84
212 41
106 83
142 50
226 44
115 83
149 71
212 37
226 43
154 76
154 75
149 69
127 62
149 68
111 85
127 61
222 57
106 80
242 43
154 72
142 48
149 57
180 67
142 47
180 65
142 46
131 82
127 57
222 56
206 65
137 54
142 45
117 85
111 84
127 56
206 61
175 48
186 60
170 76
127 54
127 53
127 51
222 55
190 69
127 49
226 41
154 71
170 75
127 48
111 82
180 64
127 47
226 38
127 46
154 69
122 82
97 80
149 42
131 77
195 37
127 45
142 42
185 44
127 44
199 45
222 54
127 42
122 81
131 74
142 41
180 62
212 34
127 41
131 70
127 40
194 79
127 38
131 69
159 74
222 53
205 86
185 43
205 85
127 36
127 35
117 83
159 70
159 47
115 78
155 85
131 66
180 61
127 34
222 44
106 72
127 33
180 60
126 87
106 71
242 41
180 58
226 34
242 35
137 51
131 63
137 50
170 69
126 85
137 48
170 62
131 61
148 72
217 51
180 57
142 34
137 47
205 83
154 67
225 75
137 43
131 57
165 41
95 39
106 69
126 80
185 41
154 65
126 77
126 76
126 75
106 68
222 43
225 68
180 56
141 86
101 85
154 64
148 69
175 36
148 65
202 40
106 66
170 58
154 63
241 82
101 84
141 84
141 82
165 40
222 41
211 37
159 46
101 83
237 65
194 78
159 37
148 63
148 62
141 81
141 79
188 83
100 75
126 54
210 62
141 78
205 65
131 48
137 37
194 77
164 84
122 79
237 62
237 53
131 46
115 71
188 79
185 33
126 47
180 54
126 43
126 42
106 62
159 36
131 45
225 67
222 40
126 41
131 41
175 33
241 72
164 82
131 38
141 69
154 51
141 68
122 78
131 37
241 60
205 57
180 53
184 86
111 71
164 78
225 63
137 34
141 65
217 50
222 39
170 44
221 86
164 76
217 44
111 68
125 85
111 67
137 33
111 66
136 86
184 83
130 87
221 71
184 82
141 62
174 86
100 59
125 82
184 72
194 76
202 37
194 75
180 52
101 76
122 77
180 51
210 50
122 76
125 78
225 62
190 57
154 47
184 69
141 57
184 67
100 35
100 36
225 50
159 33
130 83
164 74
237 34
184 62
100 43
125 73
221 53
100 46
184 61
141 55
130 81
164 71
141 54
221 51
190 55
100 54
101 33
101 34
101 35
180 50
148 51
136 81
154 46
101 40
170 41
158 86
155 82
141 53
221 48
130 76
101 47
101 48
130 75
164 70
101 51
136 80
101 53
154 39
141 52
217 43
141 51
180 49
188 76
217 41
225 41
184 57
136 78
154 37
148 37
158 82
184 55
101 68
169 79
236 68
154 36
101 72
231 57
130 73
102 33
184 51
164 69
102 36
102 37
221 47
205 55
180 47
102 41
136 72
102 43
102 44
130 69
130 68
164 68
241 53
141 49
194 58
102 51
221 46
194 50
164 65
184 46
130 67
102 57
141 48
169 78
136 68
136 67
102 62
184 33
102 64
147 85
102 66
130 64
102 68
102 69
130 63
154 35
102 72
158 71
183 86
164 64
147 84
154 34
180 44
102 79
102 80
147 83
102 82
102 83
164 62
199 34
102 86
183 85
174 85
241 52
141 42
147 82
103 36
221 41
103 38
130 61
164 61
103 41
158 69
154 33
141 40
153 85
174 83
229 69
136 56
153 83
180 42
221 38
164 60
217 37
236 67
183 83
217 36
103 57
141 34
103 59
183 82
103 61
169 76
130 58
221 36
220 72
103 66
198 50
103 68
103 69
103 70
180 41
141 33
169 62
147 71
103 75
169 55
103 77
197 76
205 47
103 80
103 81
183 78
103 83
183 72
103 85
103 86
136 50
236 51
104 33
104 34
136 48
220 48
147 68
158 60
174 82
104 40
190 44
210 37
225 37
153 71
104 45
130 55
164 59
153 69
174 69
130 54
241 44
164 58
147 65
183 69
183 65
164 57
180 40
104 58
164 53
174 64
220 46
236 50
158 58
153 67
147 61
158 57
174 62
104 68
104 69
183 64
104 71
104 72
158 56
104 74
197 75
169 50
194 48
220 36
220 34
169 42
104 81
104 82
104 83
164 50
104 85
104 86
104 87
130 51
225 34
168 86
140 52
153 65
183 62
158 55
210 34
105 40
105 41
105 42
105 43
105 44
180 39
130 50
164 49
168 83
183 58
105 50
105 51
105 52
105 53
180 37
183 57
209 67
180 35
105 58
105 59
135 88
105 61
180 34
183 55
153 64
105 65
158 54
105 67
164 48
105 69
174 55
105 71
105 72
216 60
209 65
241 43
164 47
236 48
153 55
105 79
135 87
224 68
164 46
105 83
135 86
105 85
105 86
158 44
147 58
106 33
193 72
174 54
106 36
106 37
158 43
106 39
219 82
106 41
209 64
106 43
140 51
106 45
183 48
140 48
188 42
106 49
224 65
219 72
135 83
106 53
106 54
182 86
106 56
106 57
140 44
135 82
197 37
107 33
107 34
107 35
153 54
107 37
158 42
107 39
107 40
107 41
174 53
153 49
182 85
147 57
107 46
107 47
188 40
107 49
179 86
147 55
174 50
107 53
107 54
107 55
107 56
107 57
140 41
190 41
140 40
179 85
168 72
174 49
179 83
107 65
107 66
107 67
219 70
107 69
168 71
107 71
219 60
179 82
107 74
164 42
168 69
107 77
107 78
153 48
135 79
130 40
224 43
107 83
107 84
107 85
107 86
107 87
147 53
108 33
168 68
108 35
108 36
108 37
158 40
108 39
108 40
108 41
108 42
108 43
209 48
135 78
174 37
179 81
193 62
216 57
153 47
140 33
108 52
108 53
108 54
205 46
135 77
241 41
139 86
158 39
130 38
108 61
179 73
174 36
135 76
147 51
108 66
130 37
219 57
108 69
135 75
108 71
139 85
158 33
130 36
164 40
108 76
144 33
179 72
216 46
108 80
108 81
108 82
179 71
135 72
108 85
108 86
139 84
174 34
109 33
168 67
153 35
139 83
147 44
157 86
135 70
168 47
109 41
174 33
109 43
109 44
182 83
109 46
179 70
109 48
109 49
188 36
219 51
109 52
182 79
224 41
109 55
139 82
109 57
193 60
157 85
109 60
164 38
109 62
130 33
109 64
219 47
224 38
109 67
240 76
109 69
135 68
109 71
109 72
157 83
219 44
153 33
168 43
182 76
179 68
219 41
109 80
109 81
109 82
109 83
109 84
224 34
139 78
193 57
205 41
110 33
182 64
110 35
110 36
110 37
164 37
110 39
129 84
110 41
135 64
110 43
110 44
135 62
216 41
110 47
215 75
135 61
179 66
110 51
110 52
110 53
110 54
110 55
135 60
110 57
167 85
209 46
173 86
110 61
205 37
110 63
219 37
110 65
110 66
110 67
110 68
110 69
157 72
110 71
152 85
157 71
152 83
186 37
167 82
173 83
152 81
219 34
110 80
110 81
187 83
110 83
215 68
190 40
240 74
110 87
164 36
111 33
182 55
196 83
111 36
146 75
157 69
111 39
164 34
111 41
173 79
111 43
218 71
111 45
163 76
111 47
111 48
111 49
111 50
163 75
173 76
215 57
163 61
111 55
135 55
111 57
218 70
111 59
152 72
111 61
215 41
112 33
182 54
112 35
196 75
139 66
163 53
112 39
218 65
167 74
135 53
112 43
112 44
112 45
182 43
135 52
209 44
179 62
112 50
112 51
157 60
112 53
163 48
179 60
173 69
179 58
139 61
129 81
173 64
163 44
135 48
163 43
152 71
139 58
223 87
139 57
223 79
167 72
146 64
112 71
139 55
112 73
146 63
182 42
209 34
218 64
179 57
112 79
179 56
152 69
112 82
182 34
129 77
112 85
112 86
157 58
129 75
239 62
167 71
113 35
135 40
218 60
135 39
173 56
163 41
167 70
179 54
196 63
223 76
157 56
146 62
113 47
167 69
139 53
152 68
146 61
236 43
173 55
113 54
187 79
173 54
139 52
113 58
135 36
173 53
163 40
113 62
129 73
209 33
139 51
113 66
152 67
139 49
167 68
135 35
163 36
139 48
204 83
218 57
113 75
152 65
181 86
113 78
146 58
181 85
193 50
139 47
113 83
179 53
113 85
113 86
113 87
173 49
223 71
114 34
134 88
155 68
155 65
125 70
181 83
236 41
146 57
129 68
134 87
155 64
157 54
179 51
214 50
146 54
193 48
129 67
129 65
179 50
129 63
152 64
129 61
157 50
129 58
179 48
122 75
152 59
129 55
181 78
173 48
129 54
157 42
152 58
129 51
162 86
129 50
129 49
129 48
173 43
125 62
223 60
129 46
179 47
157 40
152 55
134 72
125 60
129 44
129 43
223 56
139 39
187 78
129 42
125 57
173 39
134 68
167 64
134 66
218 51
155 57
218 50
235 71
187 76
181 73
129 40
187 75
134 61
157 34
152 44
115 47
181 72
134 56
214 44
129 37
125 54
129 36
129 34
235 69
156 86
204 58
193 43
146 46
167 62
162 85
187 71
139 33
143 63
172 51
218 47
179 41
138 86
235 68
186 34
181 71
116 35
208 83
146 44
179 40
172 49
187 69
116 41
134 49
162 83
138 84
128 75
116 46
116 47
116 48
162 72
116 50
116 51
167 57
134 44
162 71
208 82
116 56
193 41
138 82
156 85
179 38
187 65
181 69
134 43
116 64
193 34
116 66
128 69
181 66
152 36
162 44
152 34
138 79
116 73
116 74
208 81
179 37
181 60
116 78
116 79
146 43
116 81
116 82
187 64
166 83
151 85
134 40
151 82
214 41
235 67
166 79
134 37
128 65
138 78
117 38
117 39
179 36
166 77
117 42
117 43
172 48
214 37
117 46
117 47
179 34
166 76
117 50
117 51
162 43
223 48
162 41
223 46
117 56
178 86
151 75
117 59
204 48
161 86
156 83
133 86
133 85
138 75
239 50
161 85
117 68
117 69
117 70
117 71
117 72
151 72
146 42
166 74
178 85
117 77
156 82
118 34
118 35
178 83
146 40
118 38
118 39
118 40
118 41
133 83
208 69
118 44
118 45
192 86
118 47
118 48
235 48
118 50
181 58
133 82
151 71
118 54
118 55
118 56
151 70
146 37
118 59
128 57
118 61
204 47
118 63
151 69
118 65
133 81
118 67
118 68
118 69
118 70
118 71
151 68
151 61
146 36
161 79
204 41
118 77
178 82
218 44
156 77
118 81
161 78
118 83
118 84
118 85
118 86
118 87
133 79
223 44
187 46
181 57
172 47
204 36
239 49
119 39
151 57
187 44
203 87
178 75
138 68
128 55
192 85
161 76
119 48
172 43
119 50
146 33
192 83
161 74
218 41
172 33
196 44
186 33
151 53
128 54
178 72
181 55
171 86
119 64
192 75
138 65
145 79
178 70
151 51
119 71
119 72
138 63
187 42
239 37
166 72
178 68
178 61
119 79
156 69
119 81
161 73
166 71
171 84
119 85
218 37
145 78
151 44
120 33
120 34
208 67
234 83
181 54
161 72
120 39
120 40
120 41
145 77
178 60
120 44
214 36
145 76
239 36
120 48
208 65
151 43
161 68
138 59
128 50
161 65
120 55
120 56
120 57
120 58
120 59
120 60
171 83
151 41
120 63
120 64
145 75
128 49
128 48
218 36
120 69
133 62
120 71
138 57
120 73
120 74
178 56
120 76
128 47
120 78
145 65
156 67
192 72
239 34
120 83
192 58
151 39
145 64
156 62
214 34
238 82
121 34
161 61
121 36
121 37
156 58
151 37
121 40
208 60
171 71
208 46
121 44
121 45
155 35
121 47
121 48
121 49
121 50
214 33
121 52
121 53
121 54
166 64
121 56
121 57
121 58
128 43
121 60
121 61
228 41
213 72
121 64
151 35
156 57
234 82
218 34
187 40
121 70
121 71
166 62
192 50
133 55
181 53
121 77
178 51
145 62
138 52
178 50
238 67
138 51
171 69
178 48
192 47
128 41
128 40
150 82
122 34
122 35
122 36
138 48
145 54
122 39
181 51
122 41
122 42
122 43
145 51
192 37
122 46
223 43
166 61
133 48
138 47
138 46
122 52
156 55
161 60
213 50
234 67
150 79
122 58
181 49
128 37
122 61
181 47
234 37
178 37
145 50
156 54
192 34
150 75
166 57
213 44
171 58
123 33
123 34
123 36
150 71
123 38
161 56
203 46
171 51
161 54
145 48
128 36
181 44
181 43
123 50
223 41
123 52
156 50
123 55
138 44
213 37
178 34
128 34
161 48
123 62
171 49
150 69
138 42
171 48
133 43
123 71
166 55
133 41
123 76
123 77
150 65
145 47
191 83
123 82
123 83
196 41
150 53
123 87
238 57
166 41
181 41
155 33
124 38
208 44
161 44
124 41
138 40
124 43
124 44
191 50
161 43
203 40
150 51
177 72
223 40
156 37
124 55
150 50
138 37
124 59
124 60
161 42
187 37
181 40
133 39
124 65
128 33
161 41
133 37
187 36
138 36
145 41
150 46
145 37
176 65
124 78
145 36
124 81
218 33
233 71
181 39
176 62
181 35
125 33
166 36
203 33
145 33
233 67
208 37
161 40
187 33
133 33
138 33
125 44
125 47
181 33
156 34
**************************************************
Basis set for C
--------------------------------------------------
1 12
2 12
3 12
4 12
5 12
6 12
7 12
8 12
9 12
10 12
11 12
12 12
13 12
14 12
15 12
16 12
17 12
18 12
19 12
20 12
21 12
22 12
23 12
24 12
25 12
26 12
27 12
28 12
29 12
30 12
31 12
32 12
33 12
34 12
35 12
36 12
37 12
38 12
39 12
40 12
41 12
42 12
43 12
44 12
45 12
46 12
47 12
48 12
49 12
50 12
51 12
52 12
53 12
54 12
55 12
56 12
57 12
58 12
59 12
60 12
61 12
62 12
63 12
64 12
65 12
66 12
67 12
68 12
69 12
70 12
71 12
72 12
73 12
74 12
75 12
76 12
77 12
78 12
79 12
80 12
81 12
82 12
83 12
84 12
85 12
86 12
87 12
88 12
89 12
90 12
106 96
200 96
207 96
101 96
111 96
106 95
212 95
154 96
170 96
227 96
132 96
237 96
170 95
106 94
242 96
100 95
227 95
180 96
94 90
217 96
117 96
200 95
237 95
137 96
127 96
115 94
155 96
111 95
217 95
127 95
232 96
95 95
149 96
96 89
122 96
111 94
154 95
96 93
142 96
237 94
165 96
212 94
97 91
185 96
160 95
97 94
97 95
117 95
127 94
122 95
154 94
180 95
98 93
232 95
185 95
207 95
122 94
99 91
106 92
200 94
149 95
207 94
100 90
207 93
180 94
100 93
100 94
101 89
101 90
101 91
101 92
101 93
101 94
102 89
102 90
102 91
102 92
102 93
102 94
102 95
102 96
103 89
103 90
103 91
103 92
103 93
103 94
237 93
103 96
104 89
104 90
104 91
104 92
104 93
104 94
202 94
104 96
242 95
105 90
105 91
105 92
105 93
105 94
105 95
105 96
106 89
106 90
106 91
107 89
107 90
107 91
107 92
107 93
107 94
231 96
107 96
108 89
108 90
108 91
108 92
108 93
108 94
108 95
108 96
109 89
109 90
109 91
109 92
222 96
109 94
109 95
109 96
110 89
110 90
110 91
110 92
110 93
110 94
110 95
110 96
111 89
111 90
111 91
111 92
111 93
112 89
112 90
112 91
112 92
112 93
112 94
112 95
112 96
113 89
113 90
113 91
113 92
113 93
217 94
113 95
113 96
114 89
114 90
114 91
195 96
170 94
114 94
175 95
114 96
115 89
207 92
115 91
195 95
115 93
116 89
116 90
116 91
116 92
116 93
116 94
116 95
116 96
117 89
117 90
117 91
117 92
117 93
117 94
118 89
118 90
118 91
118 92
118 93
118 94
242 94
118 96
119 89
119 90
119 91
119 92
119 93
119 94
119 95
119 96
120 89
120 90
120 91
120 92
120 93
120 94
120 95
120 96
121 89
121 90
121 91
121 92
222 95
121 94
121 95
121 96
122 89
122 90
122 91
231 94
122 93
123 89
123 90
123 91
123 92
123 93
123 94
123 95
123 96
124 89
124 90
124 91
124 92
124 93
124 94
124 95
124 96
125 89
125 90
125 91
125 92
125 93
125 94
222 94
125 96
227 94
126 90
126 91
126 92
217 93
242 93
242 92
126 96
127 89
127 90
127 91
127 92
127 93
128 89
128 90
128 91
128 92
128 93
128 94
128 95
128 96
200 93
129 90
129 91
129 92
129 93
231 90
129 95
129 96
212 93
130 90
130 91
130 92
130 93
130 94
130 95
130 96
237 92
131 90
131 91
212 92
131 93
131 94
131 95
131 96
132 89
227 93
132 91
132 92
237 90
132 94
237 89
133 89
133 90
133 91
133 92
133 93
133 94
212 90
133 96
134 89
134 90
134 91
134 92
134 93
134 94
230 96
217 92
135 89
135 90
135 91
135 92
135 93
135 94
135 95
135 96
242 91
136 90
136 91
227 92
136 93
136 94
136 95
136 96
137 89
137 90
137 91
137 92
137 93
137 94
138 89
138 90
138 91
212 89
138 93
138 94
138 95
138 96
139 89
139 90
139 91
139 92
139 93
139 94
139 95
139 96
140 89
140 90
140 91
140 92
140 93
140 94
140 95
227 91
141 89
141 90
141 91
141 92
141 93
141 94
141 95
141 96
142 89
142 90
142 91
142 92
142 93
142 94
142 95
143 89
143 90
222 93
186 96
143 93
143 94
143 95
222 92
144 89
144 90
144 91
186 95
222 91
185 94
144 95
222 90
145 89
145 90
145 91
217 91
145 93
145 94
145 95
145 96
146 89
146 90
146 91
146 92
146 93
242 90
146 95
146 96
147 89
147 90
147 91
147 92
147 93
147 94
147 95
147 96
148 89
148 90
236 96
148 92
148 93
148 94
148 95
148 96
149 89
149 90
230 95
149 92
149 93
149 94
150 89
150 90
150 91
150 92
150 93
150 94
150 95
227 90
151 89
151 90
227 89
151 92
151 93
151 94
151 95
151 96
152 89
152 90
152 91
152 92
152 93
152 94
152 95
152 96
153 89
153 90
153 91
153 92
153 93
153 94
153 95
153 96
154 89
154 90
154 91
242 89
154 93
155 89
241 96
155 91
155 92
155 93
155 94
155 95
156 89
156 90
230 94
156 92
156 93
156 94
156 95
156 96
157 89
157 90
157 91
157 92
230 93
157 94
157 95
157 96
158 89
158 90
158 91
158 92
158 93
158 94
158 95
158 96
159 89
159 90
159 91
159 92
159 93
159 94
159 95
159 96
160 89
160 90
160 91
160 92
160 93
160 94
222 89
161 90
161 91
161 92
161 93
161 94
161 95
226 96
162 90
162 91
162 92
162 93
162 94
162 95
162 96
163 89
163 90
163 91
163 92
163 93
163 94
163 95
163 96
164 89
164 90
164 91
164 92
164 93
164 94
164 95
164 96
165 89
165 90
165 91
241 95
165 93
165 94
165 95
166 89
166 90
166 91
166 92
166 93
166 94
166 95
166 96
167 89
167 90
167 91
236 95
167 93
167 94
167 95
167 96
168 89
168 90
168 91
168 92
168 93
168 94
168 95
168 96
169 89
169 90
169 91
169 92
169 93
169 94
169 95
169 96
170 89
170 90
170 91
241 94
170 93
171 90
171 91
171 92
241 93
171 94
171 95
171 96
230 92
172 91
172 92
172 94
226 95
172 96
173 89
173 90
173 91
173 92
173 93
173 94
173 95
173 96
174 89
174 90
174 91
174 92
174 93
174 94
226 94
221 95
175 89
175 90
175 91
175 92
175 93
175 94
176 89
176 91
176 93
176 94
176 95
176 96
177 90
177 93
177 94
177 95
178 89
178 90
178 91
178 92
178 93
178 94
178 95
178 96
179 89
179 90
179 91
179 92
179 93
179 94
179 95
179 96
180 89
180 90
180 91
180 92
180 93
181 89
181 90
181 91
181 92
181 94
181 95
181 96
182 89
182 90
182 91
182 92
182 93
182 94
182 95
182 96
183 89
183 90
183 91
183 92
183 93
183 94
183 95
183 96
184 89
184 90
184 91
184 92
184 93
184 94
184 95
184 96
185 89
236 94
185 91
185 92
185 93
186 89
186 90
186 91
186 92
186 93
186 94
187 89
187 90
187 91
187 92
187 93
187 94
187 95
187 96
188 89
188 90
188 91
188 92
188 93
188 94
188 95
211 94
189 89
189 90
189 91
189 92
189 93
189 94
190 89
190 90
190 92
190 93
190 94
190 95
190 96
191 90
191 92
191 93
191 94
191 95
191 96
192 89
192 90
192 91
192 92
192 93
192 95
192 96
193 89
193 90
193 91
193 92
193 93
193 94
193 95
193 96
194 89
194 90
241 92
194 92
194 93
194 94
194 95
194 96
195 89
195 90
236 93
195 92
195 93
195 94
196 89
196 90
196 91
196 92
196 93
196 94
196 95
196 96
197 89
197 90
197 91
197 93
197 95
198 90
198 93
198 95
199 89
199 90
199 91
199 92
199 93
199 94
199 95
199 96
200 89
200 90
200 91
200 92
201 89
201 90
201 91
201 92
202 92
217 90
217 89
201 96
202 89
202 90
202 91
203 89
203 90
203 91
203 92
203 93
203 94
203 95
203 96
204 89
204 90
204 91
204 92
204 93
204 94
204 95
204 96
205 89
205 90
205 91
205 92
205 93
205 94
205 95
205 96
206 89
206 90
206 91
206 92
206 93
206 95
206 96
207 89
207 90
207 91
208 89
208 90
208 91
208 92
208 93
208 94
208 95
208 96
209 89
209 90
209 91
209 92
209 93
209 94
209 95
209 96
210 89
210 91
210 93
210 94
210 95
211 89
211 90
211 93
213 89
213 90
213 91
213 93
213 94
213 95
214 89
214 90
214 91
214 92
214 93
214 94
214 95
214 96
215 89
215 91
215 92
215 93
215 94
215 95
215 96
216 89
216 90
216 91
216 92
216 93
216 94
216 95
216 96
218 89
218 90
218 91
218 92
218 93
218 94
218 95
218 96
219 89
219 90
219 91
219 92
219 93
219 94
219 95
219 96
220 89
220 90
220 91
220 92
220 93
220 94
220 95
220 96
221 89
221 90
221 91
221 92
221 93
221 94
223 89
223 90
223 91
223 92
223 93
236 92
223 95
223 96
224 89
224 90
224 92
224 93
224 94
224 95
224 96
225 89
225 90
225 91
225 93
225 94
225 95
225 96
226 89
226 90
226 91
226 92
226 93
228 89
228 90
228 92
228 94
228 96
229 89
229 91
229 92
229 94
229 96
233 90
236 91
233 94
233 96
234 89
234 92
234 93
234 94
234 96
235 89
235 90
235 91
235 94
235 95
235 96
236 90
238 89
238 90
238 92
238 94
238 96
239 89
239 91
239 92
239 93
239 94
239 95
239 96
240 89
240 90
240 91
240 92
240 93
240 94
240 95
240 96
241 89
241 90
241 91
**************************************************
Basis set for H
--------------------------------------------------
1 13
1 14
2 13
2 14
3 13
3 14
4 13
4 14
5 13
5 14
6 13
6 14
7 13
7 14
8 13
8 14
9 13
9 14
10 13
10 14
11 13
11 14
12 13
12 14
13 13
13 14
14 13
14 14
15 13
15 14
16 13
16 14
17 13
17 14
18 13
18 14
19 13
19 14
20 13
20 14
21 13
21 14
22 13
22 14
23 13
23 14
24 13
24 14
25 13
25 14
26 13
26 14
27 13
27 14
28 13
28 14
29 13
29 14
30 13
30 14
31 13
31 14
32 13
32 14
33 13
33 14
34 13
34 14
35 13
35 14
36 13
36 14
37 13
37 14
38 13
38 14
39 13
39 14
40 13
40 14
41 13
41 14
42 13
42 14
43 13
43 14
44 13
44 14
45 13
45 14
46 13
46 14
47 13
47 14
48 13
48 14
49 13
49 14
50 13
50 14
51 13
51 14
52 13
52 14
53 13
53 14
54 13
54 14
55 13
55 14
56 13
56 14
57 13
57 14
58 13
58 14
59 13
59 14
60 13
60 14
61 13
61 14
62 13
62 14
63 13
63 14
64 13
64 14
65 13
65 14
66 13
66 14
67 13
67 14
68 13
68 14
69 13
69 14
70 13
70 14
71 13
71 14
72 13
72 14
73 13
73 14
74 13
74 14
75 13
75 14
76 13
76 14
77 13
77 14
78 13
78 14
79 13
79 14
80 13
80 14
81 13
81 14
82 13
82 14
83 13
83 14
84 13
84 14
85 13
85 14
86 13
86 14
87 13
87 14
88 13
88 14
89 13
89 14
90 13
90 14
142 112
142 111
111 112
232 112
232 103
237 112
231 112
207 110
160 110
227 112
231 108
115 112
231 103
92 108
127 112
227 111
231 99
237 108
111 111
111 110
122 112
237 106
117 112
106 112
106 111
111 109
132 112
115 111
242 112
127 111
195 112
115 110
117 111
111 108
242 111
237 104
230 112
242 109
212 111
106 110
94 103
154 112
230 111
237 103
142 110
207 108
94 109
175 110
185 112
190 112
242 108
132 111
230 110
237 99
230 108
237 98
154 111
95 104
242 107
155 112
95 107
237 97
142 109
236 112
185 111
95 112
155 111
160 109
217 112
236 111
230 103
127 110
230 99
122 111
132 110
236 110
189 112
137 112
96 109
229 108
132 109
222 112
242 106
236 108
242 105
236 104
229 105
127 109
154 110
122 110
242 104
236 103
189 111
236 102
207 107
236 101
97 111
222 111
242 103
200 111
242 102
137 111
229 102
236 100
229 99
100 112
186 112
98 106
98 107
170 112
98 109
236 99
111 107
142 108
242 101
99 98
242 100
137 110
99 101
236 97
228 112
180 112
186 111
99 106
175 109
235 112
242 99
242 98
149 112
235 108
241 112
100 98
241 111
235 107
100 101
235 103
228 111
180 111
100 105
100 106
100 107
235 102
100 109
235 100
100 111
101 97
101 98
241 108
101 100
101 101
101 102
101 103
101 104
101 105
101 106
101 107
101 108
101 109
101 110
101 111
101 112
102 97
102 98
102 99
102 100
102 101
102 102
102 103
102 104
102 105
102 106
102 107
102 108
102 109
102 110
102 111
102 112
103 97
103 98
103 99
103 100
103 101
103 102
103 103
103 104
103 105
103 106
103 107
103 108
103 109
103 110
103 111
103 112
104 97
104 98
104 99
104 100
104 101
104 102
104 103
104 104
104 105
104 106
104 107
104 108
241 107
104 110
104 111
104 112
105 97
105 98
105 99
105 100
105 101
105 102
105 103
105 104
105 105
105 106
105 107
105 108
105 109
105 110
105 111
105 112
106 97
106 98
106 99
106 100
106 101
106 102
106 103
106 104
106 105
106 106
106 107
106 108
106 109
107 97
107 98
107 99
107 100
107 101
107 102
107 103
107 104
107 105
107 106
107 107
107 108
107 109
107 110
107 111
107 112
108 97
108 98
108 99
108 100
241 105
108 102
108 103
108 104
108 105
108 106
108 107
108 108
108 109
108 110
108 111
108 112
109 97
109 98
109 99
109 100
109 101
109 102
109 103
109 104
109 105
109 106
109 107
109 108
109 109
109 110
109 111
109 112
110 97
110 98
110 99
110 100
241 104
110 102
110 103
110 104
110 105
110 106
110 107
110 108
110 109
110 110
110 111
110 112
111 97
111 98
111 99
111 100
111 101
111 102
111 103
111 104
111 105
111 106
112 97
235 99
112 99
112 100
112 101
112 102
112 103
112 104
112 105
112 106
112 107
112 108
112 109
112 110
112 111
112 112
113 97
113 98
113 99
113 100
113 101
113 102
113 103
113 104
113 105
113 106
113 107
113 108
113 109
113 110
113 111
113 112
235 98
114 98
114 99
114 100
185 110
114 102
241 103
114 104
114 105
114 106
241 102
114 108
114 109
114 110
114 111
114 112
234 112
115 98
115 99
115 100
185 109
115 102
241 100
115 104
115 105
115 106
241 99
115 108
115 109
116 97
116 98
116 99
116 100
116 101
116 102
116 103
234 108
116 105
116 106
116 107
116 108
116 109
116 110
116 111
116 112
117 97
117 98
117 99
117 100
117 101
117 102
117 103
117 104
117 105
117 106
117 107
117 108
117 109
117 110
118 97
118 98
118 99
118 100
118 101
118 102
118 103
118 104
118 105
118 106
118 107
118 108
118 109
118 110
118 111
118 112
119 97
119 98
119 99
119 100
119 101
119 102
119 103
119 104
119 105
119 106
119 107
119 108
119 109
119 110
119 111
119 112
120 97
120 98
120 99
120 100
120 101
120 102
120 103
120 104
120 105
120 106
120 107
120 108
120 109
120 110
120 111
120 112
121 97
121 98
121 99
121 100
121 101
121 102
121 103
121 104
121 105
121 106
121 107
121 108
121 109
121 110
121 111
121 112
122 97
122 98
122 99
122 100
122 101
122 102
122 103
122 104
122 105
122 106
122 107
122 108
122 109
123 97
123 98
123 99
123 100
123 101
123 102
240 111
123 104
123 105
123 106
123 107
123 108
123 109
123 110
123 111
123 112
124 97
124 98
124 99
124 100
124 101
124 102
124 103
124 104
124 105
124 106
124 107
124 108
124 109
124 110
124 111
124 112
125 97
125 98
125 99
125 100
240 110
125 102
125 103
125 104
125 105
125 106
240 109
125 108
125 109
240 108
125 111
125 112
126 97
126 98
126 99
126 100
126 101
126 102
126 103
126 104
240 106
126 106
126 107
126 108
126 109
126 110
126 111
126 112
127 97
127 98
127 99
127 100
127 101
127 102
127 103
127 104
127 105
127 106
127 107
127 108
128 97
128 98
128 99
128 100
128 101
128 102
128 103
128 104
128 105
128 106
128 107
128 108
128 109
128 110
128 111
128 112
129 97
129 98
129 99
129 100
129 101
129 102
129 103
129 104
129 105
129 106
129 107
129 108
129 109
129 110
129 111
129 112
130 97
130 98
130 99
130 100
130 101
130 102
130 103
130 104
130 105
130 106
130 107
130 108
130 109
130 110
130 111
130 112
131 97
131 98
131 99
131 100
131 101
131 102
240 102
131 104
131 105
131 106
240 101
131 108
131 109
131 110
131 111
131 112
132 97
132 98
132 99
240 100
132 101
132 102
132 103
132 104
132 105
132 106
240 99
132 108
133 97
133 98
133 99
133 100
133 101
133 102
133 103
133 104
133 105
133 106
133 107
133 108
133 109
133 110
133 111
133 112
134 97
134 98
134 99
134 100
134 101
134 102
134 103
134 104
134 105
134 106
134 107
134 108
134 109
240 97
134 111
134 112
135 97
135 98
135 99
135 100
135 101
135 102
135 103
135 104
135 105
234 105
135 107
135 108
135 109
135 110
135 111
135 112
136 97
136 98
136 99
136 100
136 101
136 102
136 103
239 112
136 105
136 106
136 107
136 108
136 109
136 110
136 111
136 112
137 97
137 98
137 99
137 100
137 101
137 102
137 103
137 104
137 105
137 106
137 107
137 108
137 109
138 97
138 98
138 99
138 100
138 101
138 102
138 103
138 104
138 105
138 106
138 107
138 108
138 109
138 110
138 111
138 112
139 97
139 98
139 99
139 100
139 101
139 102
139 103
139 104
139 105
139 106
139 107
139 108
139 109
139 110
139 111
139 112
140 97
140 98
140 99
140 100
140 101
140 102
140 103
140 104
140 105
140 106
140 107
140 108
140 109
140 110
140 111
140 112
141 97
141 98
141 99
141 100
141 101
141 102
141 103
141 104
141 105
141 106
141 107
141 108
141 109
141 110
141 111
141 112
142 97
142 98
142 99
142 100
142 101
142 102
142 103
142 104
142 105
142 106
142 107
143 97
143 98
143 99
239 111
143 101
143 102
239 110
234 103
143 105
143 106
143 107
239 109
143 109
143 110
234 99
239 106
144 97
144 98
144 99
144 100
144 101
144 102
239 105
144 104
144 105
234 98
144 107
239 102
144 109
144 110
145 97
145 98
145 99
145 100
145 101
145 102
145 103
145 105
145 106
145 107
145 108
145 109
145 110
145 112
146 97
146 98
146 99
146 100
146 101
146 102
146 103
146 104
146 105
146 106
146 107
146 108
146 109
146 110
146 111
234 97
147 98
239 101
147 100
147 101
147 102
147 103
147 104
147 105
147 106
147 107
147 108
147 109
147 110
147 111
147 112
148 97
148 98
148 100
148 101
148 102
148 103
148 104
148 105
148 106
148 107
148 108
148 109
148 110
148 111
148 112
149 97
239 98
149 99
149 100
149 101
149 103
149 104
149 105
149 106
149 107
149 108
149 109
149 110
149 111
150 97
150 99
150 100
150 101
150 102
150 103
150 104
150 106
150 107
150 108
150 109
150 110
150 111
150 112
151 97
151 98
151 99
151 100
151 101
151 103
151 104
151 105
151 106
151 107
151 108
151 109
151 110
151 111
233 112
152 97
152 99
152 100
152 101
152 103
152 104
152 106
152 107
152 108
152 109
152 110
152 111
152 112
153 97
153 98
153 99
153 100
153 101
153 102
153 103
153 104
153 105
153 106
153 107
153 108
153 109
153 110
153 111
153 112
154 97
154 98
154 99
154 100
154 101
154 102
154 103
154 104
154 105
154 106
154 107
154 108
154 109
155 97
155 98
155 99
155 100
155 101
155 102
155 103
155 104
155 105
155 106
155 107
155 108
155 109
155 110
156 97
156 98
156 99
156 100
156 101
156 103
156 104
156 105
156 106
156 107
156 108
156 111
156 112
157 98
157 99
157 100
157 102
157 103
157 104
157 105
157 107
157 108
157 109
157 111
157 112
158 97
158 98
158 99
158 100
158 101
158 102
158 103
158 104
158 105
158 107
158 108
158 109
158 110
158 111
158 112
159 97
159 98
159 99
159 100
159 101
159 103
159 104
159 105
159 106
159 107
159 109
239 97
159 111
159 112
160 97
160 98
160 99
233 111
160 101
160 102
160 103
160 104
160 105
160 106
160 107
160 108
161 97
161 98
161 99
161 100
161 101
161 102
161 103
161 104
161 105
161 106
161 107
161 108
161 109
161 110
161 111
162 99
162 100
162 101
162 103
162 104
162 106
162 107
162 108
162 111
162 112
163 97
163 99
163 100
163 101
163 102
163 103
163 104
163 106
163 107
163 108
163 109
163 110
163 111
163 112
164 97
164 98
164 99
164 100
164 101
164 102
164 103
164 104
164 105
164 106
164 107
164 108
164 109
164 110
164 111
164 112
165 97
165 98
165 99
165 100
165 101
165 102
165 103
165 104
165 105
165 106
165 107
165 108
165 109
165 110
165 111
165 112
166 97
166 98
166 99
166 100
166 101
166 103
166 104
166 105
166 106
166 107
166 108
166 109
166 110
166 111
166 112
167 97
167 98
167 99
167 100
167 101
167 102
167 103
167 104
167 106
167 107
167 108
167 109
167 110
233 108
167 112
168 99
168 100
168 102
168 103
168 104
168 105
168 106
168 107
168 108
168 109
168 111
168 112
169 97
169 98
169 101
169 103
169 104
169 105
169 106
169 110
169 111
169 112
170 97
170 98
170 99
170 100
170 101
170 102
170 103
170 104
170 105
170 106
170 108
170 109
170 110
171 97
171 99
171 101
171 102
171 103
171 104
171 108
171 109
171 110
171 112
172 98
172 99
172 102
172 103
172 104
172 105
172 108
172 109
173 98
173 99
173 100
173 101
173 102
173 103
173 104
173 105
173 106
173 107
173 108
173 109
173 110
173 111
173 112
174 97
174 98
174 99
174 100
174 101
174 102
174 103
174 104
174 105
174 106
174 107
174 108
174 109
174 110
174 111
175 97
175 99
175 101
175 102
175 104
175 106
176 97
176 98
176 99
176 101
176 102
176 106
176 109
176 112
177 97
177 99
177 100
177 106
177 107
177 108
178 97
178 98
178 99
178 100
178 101
178 102
178 103
178 104
178 105
178 106
178 107
178 108
178 109
178 110
178 111
178 112
179 97
179 98
179 99
179 100
179 101
179 102
179 103
179 104
179 105
179 106
179 107
179 108
179 109
233 107
179 111
179 112
180 97
180 98
180 99
180 100
180 101
180 102
180 103
180 104
180 105
180 106
180 107
180 108
180 109
180 110
181 98
181 99
181 100
181 101
181 102
181 103
181 104
181 105
181 107
181 108
181 109
181 110
181 111
181 112
182 97
182 98
182 99
182 100
182 101
182 102
182 103
182 104
182 105
182 106
182 107
182 108
182 109
182 110
182 111
182 112
183 97
183 98
183 99
183 100
183 102
183 103
183 104
183 105
183 106
183 107
183 108
183 109
183 110
183 111
183 112
184 97
184 98
184 99
184 100
184 101
184 102
184 103
184 104
184 105
184 106
184 108
184 109
184 110
184 111
184 112
185 97
185 98
185 99
185 100
185 101
185 102
185 103
185 104
185 105
185 106
185 107
185 108
186 97
186 98
186 99
186 100
238 112
186 102
186 103
238 111
186 105
238 108
186 107
186 108
186 109
186 110
187 97
187 98
187 99
187 100
187 101
187 102
187 103
187 104
187 105
187 106
187 107
187 108
187 109
187 110
187 111
187 112
188 97
188 98
188 99
188 100
188 101
188 102
188 103
188 104
188 105
188 106
188 107
188 108
188 109
188 110
188 111
188 112
189 97
189 98
189 99
189 100
189 103
189 104
189 105
189 106
189 107
189 108
189 109
190 97
190 98
190 99
190 100
190 104
190 107
190 108
190 111
191 97
191 100
191 101
191 102
191 103
191 104
191 106
191 107
191 110
191 111
191 112
192 97
192 98
192 100
192 101
192 103
192 104
192 105
192 106
192 107
192 109
192 110
192 111
192 112
193 97
193 98
193 99
193 100
193 101
193 102
193 103
193 104
193 105
193 106
193 107
193 108
193 109
193 110
193 111
193 112
194 97
194 99
194 100
194 101
194 102
194 103
194 106
194 107
194 108
194 109
194 110
194 111
194 112
195 97
195 98
195 99
195 100
195 101
195 102
195 103
195 105
195 106
195 107
195 108
195 109
195 110
195 111
196 97
196 98
196 99
196 100
196 101
196 103
196 104
196 106
196 107
196 109
196 110
196 111
196 112
197 97
197 98
197 100
197 101
197 102
197 105
197 106
197 107
197 109
197 110
198 97
198 101
198 106
198 110
199 97
199 98
199 99
199 101
199 105
199 106
199 110
199 111
200 97
200 98
200 99
200 100
200 101
200 102
200 105
200 106
200 109
200 110
201 97
201 98
238 107
201 100
201 101
201 102
201 103
201 105
201 106
201 107
201 109
238 104
201 111
233 103
202 97
202 98
202 99
202 100
202 101
202 102
202 103
202 104
202 105
202 106
202 109
238 103
202 111
233 99
203 97
203 98
203 99
203 100
203 101
203 102
203 104
203 105
203 106
203 107
203 109
203 110
203 111
203 112
204 97
204 98
204 99
204 100
204 101
204 102
204 104
204 105
204 106
204 107
204 109
238 99
204 112
205 97
205 98
205 100
205 102
205 103
205 104
205 105
205 106
205 107
205 109
205 111
205 112
206 97
206 100
206 102
206 103
206 104
206 106
206 107
206 109
206 111
206 112
207 97
207 98
207 99
207 100
207 101
207 103
207 105
207 106
208 97
208 98
208 99
208 100
208 101
208 102
208 103
208 104
208 105
208 106
208 107
208 108
208 109
208 111
208 112
209 97
209 98
209 99
209 102
209 103
209 105
209 106
209 108
209 109
209 112
210 97
210 98
210 101
210 105
210 106
210 108
210 109
210 110
211 97
211 98
211 99
211 100
211 106
211 108
212 97
212 98
212 100
212 101
212 104
212 106
212 107
212 108
212 110
213 97
213 100
213 101
213 105
213 106
213 107
213 110
214 97
214 98
214 99
214 100
214 101
214 102
214 103
214 104
214 105
214 106
214 107
214 108
214 109
214 110
214 111
215 97
215 98
215 99
215 100
215 101
215 103
215 104
215 106
215 107
215 108
215 110
215 112
216 97
216 98
216 99
216 100
216 101
216 102
216 103
216 104
216 105
216 106
216 107
216 108
216 109
216 110
216 111
216 112
217 97
217 98
217 99
217 100
217 101
217 102
217 103
217 104
217 105
217 106
217 107
217 108
217 109
217 110
217 111
218 97
218 98
218 99
218 100
218 101
218 102
218 103
218 104
218 105
218 106
218 107
218 108
218 109
218 110
218 111
218 112
219 97
219 98
219 99
219 100
219 101
219 102
219 103
219 104
219 105
219 106
219 107
219 108
219 109
219 111
219 112
220 97
220 98
220 99
220 100
220 101
220 102
220 104
220 105
220 106
220 107
220 108
220 109
220 110
220 111
221 98
221 99
221 100
221 101
221 102
221 103
221 104
221 105
221 107
221 108
221 109
221 110
221 111
222 97
222 99
222 100
222 101
222 102
222 103
222 104
222 105
222 106
222 107
222 108
222 109
222 110
223 97
223 98
223 99
223 100
223 101
223 102
223 104
223 105
223 106
223 107
223 109
223 110
223 111
224 97
224 98
224 99
224 100
224 101
224 103
224 104
224 105
224 106
224 107
224 108
224 110
224 111
224 112
225 97
225 98
225 99
225 100
225 101
225 102
225 103
225 104
225 105
225 106
225 107
225 108
225 109
225 110
225 112
226 97
226 98
226 99
226 100
226 101
226 103
226 104
226 105
226 106
226 107
226 108
226 110
226 111
226 112
227 97
227 98
227 101
227 102
227 103
227 104
227 105
227 106
227 107
227 110
228 99
228 100
228 104
228 107
228 108
**************************************************
Configuration num. 1
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97170000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 4.97170000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 6.92230000000000
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69425284354600 1.78740226672700 6.81206341084502
4.18806238609500 1.07772207107801 5.11266568859198
0.921571712950006 4.26803148455699 1.59547274779202
3.43812404856400 3.55380103991698 3.35394191709499
1.90082081363799 0.902800413279007 1.51364403182302
4.47858248238702 1.99099865172898 3.51995064667401
0.667760611061001 3.42693578460099 6.89086908918100
3.10657027490698 4.45917162322798 4.95239776084902
4.23826228731599 4.75742455254900 2.25918674828000
3.41461635945401 2.26697100693398 6.28448246225801
0.908960548447014 0.563542443585005 5.67398869629898
1.85322861878399 2.96455769148400 2.57020430281999
2.14407023491502 2.20977423343499 1.84892611688399
1.20990714482800 2.50610420863001 3.30458446441200
==================================================
Total energy (eV)
--------------------------------------------------
-91.6834731818844
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-5.686049672988119E-002 0.257484727493298 -0.801340568477584
6.400179486394700E-002 -0.290821982626682 -0.408150914064568
-1.23505131422775 0.644498976219322 -0.957491452311691
1.09690229851942 1.02444900526364 0.642181540657865
-2.88646390813743 -4.24274584901119 -4.79394558386833
-2.83298947279831 1.25657316126946 3.69061350796446
2.84962024362235 -2.41584848578081 2.80960882533870
3.56575783380535 2.16886870477478 -2.88914778099077
2.43771603217457 -3.69302586720758 0.441190539692760
-2.45180173900277 -4.07017377520246 -1.08139013749383
-2.19628879849011 4.46021103358865 1.00216801245338
1.26119907427074 4.54079765070746 1.24626807305742
0.612103315201543 0.680986122084726 0.889819921065402
-0.240644060368018 -0.316312022730718 0.204117599547935
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-245.373191588659 -260.330182888282 -244.435391252390
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.49034522913043 -1.84337989110325 26.1038342332208
**************************************************
Configuration num. 2
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97300878744836 -1.407673884630978E-003 -4.962875281612440E-005
0.000000000000000E+000 4.97010631819049 1.662317714645420E-004
0.000000000000000E+000 0.000000000000000E+000 6.92195901412558
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69411320488990 1.78836211008084 6.81357745717582
4.17845766873501 1.08051653347092 5.10393497545272
0.922068874360283 4.27591473678121 1.59140408817187
3.43555210299241 3.55815247709835 3.34703309792341
1.90378438359418 0.903246961162767 1.52052241304840
4.50370515682766 1.98626626050101 3.51589386910540
0.673940484325457 3.41769945968446 6.90451942672344
3.10740191142745 4.46678521086869 4.95053783399887
4.24689813265554 4.74941427134667 2.24012361443695
3.41371025034377 2.26597896643685 6.27905535752547
0.885235194112719 0.584211883611244 5.66969404804571
1.85172694432585 2.94498678918949 2.55965276456113
2.12001033446147 2.25830569543187 1.95273603700882
1.23340737944785 2.48762713278482 3.23018250247685
==================================================
Total energy (eV)
--------------------------------------------------
-91.3971104256657
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-8.756841324987354E-002 0.245788249795442 -0.557187600933833
0.253918454531907 -0.198539388127259 -0.354118924292836
-1.05646594881133 0.563340468061699 -1.02923657072417
1.24053925673200 0.881168366001640 0.725268235542929
-2.96819416656013 -4.32155211543225 -4.88309957919331
-3.12777304456767 1.32708804292641 3.65493878422256
2.83046083730158 -2.31728678648468 2.65469233450547
3.48991720475011 2.13368449792430 -2.99752111322560
2.27771641014194 -3.63845470514344 0.589148477803047
-2.52286171954200 -4.03185809658039 -1.08585753218037
-1.98200359736057 4.22367840331919 1.09440290281758
0.979722888709347 9.67898214792639 3.60134315168333
2.32739307707772 -3.43707985203461 -3.43269999724491
-1.66442287418404 -1.09923894817348 2.01061954771056
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-237.297849227850 -237.312102463604 -215.170377751507
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.379169952855874 19.0518976014188 7.07225464031059
**************************************************
Configuration num. 3
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97366186690856 -2.471020717133398E-003 -8.727018247312198E-005
0.000000000000000E+000 4.96836029063191 3.951440307093207E-004
0.000000000000000E+000 1.305368023233866E-017 6.92132070796028
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69697713945812 1.78945792646715 6.81365759370165
4.17470536184314 1.08419379820467 5.08903921627718
0.918563143648926 4.28491858074150 1.58724406227389
3.42844272012839 3.56854178038147 3.33783796433113
1.89941344390569 0.891665588453148 1.51368213808035
4.51708039106958 1.98422964768852 3.51568638027964
0.685482755865540 3.40325781541112 6.91987478971903
3.12381493522346 4.48354391584142 4.94452674152805
4.26723937651437 4.74370048980935 2.23197952543245
3.40091121128313 2.25331719090808 6.26348942693987
0.858882357294836 0.609753097949076 5.67941693554168
1.86228608906116 2.95670740075395 2.55735496285249
2.21017450263449 2.17334397212569 1.87599930947683
1.20301595014034 2.44976969171048 3.22754103157281
==================================================
Total energy (eV)
--------------------------------------------------
-92.4114455719168
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.310082703781873 0.486047009229218 -0.840804259182382
0.273265127919117 -0.189109085654788 -0.207419681327444
-0.839106076926583 -6.636243301655177E-002 -0.886064307041896
1.39726894429382 0.833774804333441 0.828855232662591
-2.89097405459285 -4.17662744183592 -4.82815839901585
-3.23773093673700 1.32537250880920 3.60318790599789
2.68824949320743 -2.19675119488130 2.40980304589555
3.37944587088680 2.10390115151514 -2.99220243680151
2.03695745526985 -3.48230757441946 0.600768693445830
-2.51070783860761 -3.87798523601783 -0.994806640967092
-1.70268366018917 3.96968215576714 1.11131037877629
1.54332296359096 4.54643836709124 0.748412912322555
0.586305095183767 1.04328979631039 0.784702381771068
-0.424676089461140 -0.309361281790268 0.656586291414224
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-242.818671641572 -259.912695862423 -238.260631125050
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.57407169672551 -1.46350050830176 28.5316575412628
**************************************************
Configuration num. 4
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97437419575748 -3.255636952363319E-003 -3.732656311287767E-004
-3.428252945648364E-016 4.96679642155488 4.012231948675836E-004
1.457726897076162E-020 3.343831146861716E-017 6.92037458932530
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69728217174980 1.79310309149247 6.81338555694143
4.17502057623251 1.08719980504182 5.07553072554458
0.910753290833038 4.29176554059767 1.58263837841729
3.42872508937670 3.58234459891675 3.32740727616460
1.88962614300657 0.872146734727533 1.50460917586591
4.52162730512061 1.97856660146979 3.51827317876755
0.702545941278153 3.38588400826641 2.104842025205654E-002
3.14956428367371 4.50122712838925 4.93241501859298
4.29103072174248 4.73270978550919 2.22120269362601
3.39744724023078 2.22241715004010 6.24711863452018
0.834513378200857 0.646642122361804 5.68418082716542
1.87376639828833 2.97918598268964 2.55456499717542
2.27634819970254 2.11232182920421 1.79186837555090
1.16617139638151 2.40119116898255 3.26461907871921
==================================================
Total energy (eV)
--------------------------------------------------
-93.0267723174748
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.456990169872950 0.620412958747655 -1.04663417576786
0.221483166568966 -0.193622738234285 -8.766135640740107E-002
-0.483387915702842 -0.593458704118598 -0.685098354885616
1.42749196217408 0.733964834582180 0.847640888793816
-2.71532869421846 -3.64282914326071 -4.69220302402318
-3.17891420991104 1.34489558640051 3.47204284229499
2.49129236299954 -2.05001089163160 2.04553744221985
3.22294798399031 1.98302313375241 -2.95867750815875
1.70622612429245 -3.24042491025069 0.640159468863759
-2.57871816012532 -3.54610708188215 -0.853388235771296
-1.36014533309325 3.60225358804362 1.14498499909321
0.818913420254926 1.54176025282862 0.530567699198263
-0.189962478663894 2.57691386666950 2.58416550956904
1.06101078628796 0.868096290459388 -0.943726366449757
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-245.250899656207 -269.729064270894 -251.033027276436
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.1889470957190 -7.68890661852400 46.9455750547828
**************************************************
Configuration num. 5
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97524194562317 -4.531390489781912E-003 -3.773983700099649E-004
4.905277156606877E-020 4.96492600995174 5.156683917267646E-004
-3.789954572309255E-019 4.210686217614467E-017 6.91909836528110
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69268176403417 1.79616128728466 6.81744587209641
4.17762995360349 1.08764808320752 5.06438167123012
0.897559658629558 4.29036099533285 1.58000773630464
3.43628447221240 3.59978217220521 3.32005147290173
1.87404536896778 0.844147994236995 1.48228341064553
4.51195032676419 1.97846514190888 3.52784059112130
0.722650392231797 3.36339403612191 4.672293407551035E-002
3.18337143189527 4.51312905297518 4.91692351031409
4.31398380429835 4.72102834297223 2.21609815805755
3.39236565773225 2.18741102254079 6.22312957660168
0.815796703652320 0.694158746426074 5.68475056797568
1.88232666398480 3.00096829460972 2.54787496837192
2.30852691329093 2.16955367786482 1.81793366977208
1.17911414272087 2.35959842425689 3.27408877620654
==================================================
Total energy (eV)
--------------------------------------------------
-94.2333823027393
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.409352101058703 0.403248794354262 -0.969281296136310
0.145308239314357 -4.563184744596222E-002 -2.169372742811906E-002
-1.270477239826885E-002 -0.542548807551407 -0.871378400465788
1.47000368429255 0.544111765324022 1.10607693050078
-2.56702232551399 -2.90807931627869 -4.31629419743621
-3.01564387493681 1.42240379556540 3.17832874744059
2.28441106243336 -1.87505098471795 1.72910532166078
2.99765739052790 1.81068299423834 -2.96846950646212
1.33238640113335 -3.05271757918372 0.710150967530861
-2.69350309070286 -3.14797409082327 -0.575935787683526
-1.08364427209298 3.11195808323517 1.11823410531002
0.418461237769138 0.668669115592376 1.21210911298021
-0.237855092557325 2.17608652767583 2.01604360870249
1.36911456313459 1.44190618287533 -1.34812787187945
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-236.516173420294 -269.962285072058 -242.747607131373
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.11295273117491 1.04793696430518 50.7078209796255
**************************************************
Configuration num. 6
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97599303932578 -5.343020028022833E-003 -4.118877433191655E-004
4.901556932578931E-020 4.96293797861223 9.057429161871948E-004
-3.497642616308631E-019 2.452759766099987E-016 6.91765903996595
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68862480484857 1.80768377167641 6.81941360546111
4.18152196678209 1.09375035153920 5.06062402817456
0.889278596905644 4.27625044045198 1.57290249590419
3.44712903301954 3.61632924431247 3.31420230694262
1.84835839611993 0.816692730344400 1.45256140232102
4.50464320098101 1.97567381875603 3.54862235743360
0.751974656882185 3.33183910279385 7.965571402111636E-002
3.21935312327060 4.52274330936082 4.89229261684919
4.34156835824951 4.70614917820509 2.21269684208469
3.37825212267075 2.15074326307639 6.19079760923144
0.790987381327848 0.754039117071956 5.68682488158082
1.90254571911946 3.01884431578445 2.54783375476607
2.33642024225971 2.29889834451884 1.92849057954368
1.27116975410762 2.37144381137526 3.25773327851232
==================================================
Total energy (eV)
--------------------------------------------------
-95.7587309243299
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.320894837953539 -0.264927228142101 -0.686913261542287
5.591375759179654E-002 2.131260339779757E-002 -0.215870288879967
0.592723805086028 -1.210483326304357E-003 -0.958868187105196
1.83999010020532 0.583386737490215 1.59512292343171
-2.35956450253926 -2.07548383204079 -3.94267088000521
-2.90347402734350 1.67081657574362 2.68513058732758
2.01909147787783 -1.60660739758849 1.37978918808818
2.73391365770790 1.63095809755672 -2.86566252372881
0.845150420115762 -2.96561299179873 0.782105979141947
-2.84048011949012 -2.59896469877942 -0.122673670723576
-0.676990746333368 2.52310851290580 1.11027727118889
-0.602953761580326 2.66062398221952 2.84726735906964
0.917316171471389 -0.667934383532564 -0.863497931397295
0.718508219497933 1.09290403033616 -0.743186434964071
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-209.923052058866 -249.084368363141 -209.669956564017
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.46122893694571 24.5516864986936 40.9254358825811
**************************************************
Configuration num. 7
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97652126799556 -6.905305107960492E-003 -6.554756114919586E-004
-1.712342008986821E-016 4.96072200702192 1.461168101062652E-003
5.841320110146059E-020 2.886949082434270E-016 6.91563004624799
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68803287080358 1.81782623658164 6.82074118224709
4.18605036592929 1.10039953892217 5.05752035032965
0.886300891447883 4.26886494418636 1.56365434440222
3.45975267194864 3.63366274294519 3.30730362929920
1.81991929127832 0.789549356600100 1.41962429694289
4.47821448922029 1.97664705847032 3.56953554613096
0.783666551649696 3.29837694346125 0.112831613342261
3.25263354862732 4.53773198704686 4.86247172230637
4.37265920301210 4.68826237589749 2.20014113652848
3.35528818269777 2.11674932198439 6.16234628012435
0.758732708215080 0.816013563552273 5.69301560507697
1.91283908398740 3.04221406509496 2.55689261084276
2.39703295690257 2.37966950577810 2.00483522501944
1.36508109168150 2.39287856941370 3.20576208436083
==================================================
Total energy (eV)
--------------------------------------------------
-96.7774682658437
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.246048410310274 -0.785821748381297 -0.688306467259284
-0.261858016156286 0.114584041299415 -0.485815764534978
1.11543437851528 -2.533997175791863E-002 -0.930742062586749
1.97613566075450 0.500468709626288 2.00547190369285
-1.91953252813685 -1.21188304592269 -3.52684193872890
-2.63979634199605 1.92965377111465 2.13794877955183
1.64804258789699 -1.17684724473510 0.982617703981752
2.53377330120338 1.44680582961836 -2.66567865658569
0.170932851846476 -2.76796720224885 0.945332387161443
-2.96277944373148 -2.07109066709099 0.367381182335783
-8.043615421049068E-002 1.91155568315405 1.16372903563800
-0.757868200818745 4.98652153997446 2.83966808798251
2.10721123429268 -2.71886923965460 -2.94411946358181
-0.658291069997426 -0.130533650149186 0.796055484648311
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-172.274394703576 -222.666134254899 -170.868180288738
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.72379054760728 33.0342666292189 26.8998038165941
**************************************************
Configuration num. 8
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97639108488356 -8.405930367712054E-003 -1.090931139765334E-003
-3.423957574591075E-016 4.95869633541848 2.297272545901319E-003
5.839945326641054E-020 3.207002733967955E-016 6.91400241859975
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68953949836934 1.82574377711853 6.82580507587051
4.19338483968028 1.10188364718539 5.05248316399246
0.889181322872258 4.25587475423337 1.55391226454637
3.46691313851129 3.64999738348741 3.30519770368684
1.78610584582477 0.750503481973039 1.38295774610030
4.44663213589834 1.98537632853773 3.59284973327310
0.824581900953837 3.26948917780055 0.143328769197810
3.28921721014623 4.55053433953998 4.82637827052577
4.40011547060696 4.66743489174553 2.18784393366012
3.33348370986276 2.08735913732363 6.12971650776057
0.733224369870206 0.877118517981566 5.70628170379672
1.91830726188240 3.08081082344679 2.56079472399316
2.52808644283627 2.36196612673128 1.92506194400696
1.42660181559482 2.41181014161622 3.16795141476601
==================================================
Total energy (eV)
--------------------------------------------------
-97.8919250714457
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-9.010778838448509E-002 -1.32382306239723 -0.852930847741872
-0.610160634244159 0.286212247002516 -0.660150272304129
1.27115671057915 -2.728829162059674E-002 -0.910945964807034
2.08843705153738 0.253279779244000 1.90704652712614
-1.35549162143454 -0.361929120114067 -3.22672437673281
-2.29629939403984 2.08882207156097 1.57935477347919
1.08766381529769 -0.703492503822874 0.542912651460864
2.29482229352946 1.28526632674191 -2.30673199923033
-0.457562711281080 -2.55133230307584 1.13664844592010
-3.08585083213397 -1.63537902903453 0.879826969247498
0.421811720028192 1.29390034851148 1.10057279120389
2.78621285221103 1.94760307210997 -1.11152063329875
-0.599311092988398 0.818745413509977 0.258032318007983
-1.45176641020915 -1.37162806616365 1.66299880939718
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-152.372807887631 -210.495907611957 -154.169998693308
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.4024526159662 13.3204487856133 40.7904488216941
**************************************************
Configuration num. 9
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97621041300498 -9.957857879493598E-003 -1.780564641753549E-003
-3.422126306148399E-016 4.95604107808672 3.357672824902171E-003
-4.078421371003317E-019 1.891811728126713E-016 6.91303235674765
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69469150057229 1.82977493489486 6.82871583850457
4.20170118476760 1.10011705146266 5.03991574792715
0.891178842731391 4.23785548439248 1.54205209140244
3.47699004776223 3.66332765167251 3.30771564060885
1.75100567540429 0.712439577330085 1.34618934134344
4.41680060616866 2.00005027066355 3.62462637420707
0.863409913709426 3.24390323687029 0.176937709698629
3.32834610169015 4.56091903729727 4.79805228791144
4.42509300015787 4.64241086288735 2.17544690428877
3.30129851789904 2.05754609331186 6.10066905296728
0.714396624917915 0.939075788034074 5.72670090308887
1.93618352257822 3.11854700629358 2.55112400757572
2.63775628887898 2.33231700670258 1.85353190625116
1.44067426105594 2.36956698786061 3.22179684634300
==================================================
Total energy (eV)
--------------------------------------------------
-98.4639505258947
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.108994979055612 -1.86957814428847 -0.809776304901577
-0.927397632524551 0.526929102406215 -0.272169288726594
1.42285614429254 5.059779846823791E-002 -0.836119046810222
2.14898898463307 -2.975031105190776E-002 1.54273460090563
-0.771165468221007 0.481245490610099 -3.00170777926521
-1.92253220494785 2.20763191191076 0.884264051915291
0.482811194981984 -0.296679130725647 -1.447020178109885E-002
2.04776895422155 1.09434666982077 -1.98471425474852
-1.04305219951524 -2.29671689538949 1.43503231079128
-2.93903368985092 -1.33559783248616 1.15057219989655
0.574782502147967 0.678461248369825 0.760595559891185
2.40157059573966 -1.89877298858581 8.463982250627174E-002
-1.70900041412565 1.99845396047438 1.52366433283152
9.812833632245714E-002 0.695945373798160 -0.461962563928943
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-133.894715869856 -198.529627257761 -141.179001310505
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.4411932763597 22.7087916889363 59.8899867001877
**************************************************
Configuration num. 10
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97562484895425 -1.208087544379570E-002 -2.030255955815068E-003
-5.130600766942877E-016 4.95332956252152 4.786812631111990E-003
8.741704384190501E-019 1.589823203748804E-016 6.91237829020739
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70535933642215 1.83196695431572 6.82451981857203
4.20717730935124 1.09627035493948 5.02721209988673
0.892662231924895 4.22947993478141 1.52735380337013
3.48811319788434 3.66854302907892 3.31106657483720
1.72211362145181 0.679643793422879 1.30556506515320
4.37966523396684 2.01017391669779 3.65673433182587
0.907083838285369 3.21416133160186 0.213319808430889
3.36162344103560 4.56925632021962 4.77773961576680
4.44088733138611 4.61868642991286 2.16640795215777
3.26728442318934 2.03047084663274 6.08063849719040
0.686762439395855 0.998334972363412 5.74277943087087
1.96405678015760 3.14838354300847 2.54509856147483
2.73466413827646 2.37922745456829 1.85904393817954
1.48173523655225 2.38610131602127 3.27270522130076
==================================================
Total energy (eV)
--------------------------------------------------
-98.8397324741154
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.229133669364630 -2.62025453934606 -0.704995067010915
-1.38532478765285 0.718206249307815 0.235860375362872
1.62988516203453 -0.112875833484154 -0.444509537769807
2.31312191252133 -5.970282210336481E-002 1.44979888449678
-0.183029223871251 1.42804936794731 -2.83212023967780
-1.54172973678490 2.49646885554996 6.072536879406425E-002
-0.137209456801583 0.247155902434740 -0.493257636992789
1.83509735206237 0.863527139318529 -1.71371616792338
-1.38726538865470 -2.12214584355185 1.62617417496774
-2.61697440320111 -1.12904830197856 1.22937586134327
0.907365259727894 0.133209160276645 0.535703558304403
2.00204833795912 -2.80803441817485 0.819837010333530
-2.13540408952326 1.82096405302425 1.43851303131408
0.442653361966094 1.14841080469166 -1.20966516336721
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-104.373807123729 -166.384191333530 -112.300887110118
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.3866037270323 33.4269572187915 66.2941629501930
**************************************************
Configuration num. 11
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97448054218453 -1.474742309159243E-002 -2.404139598616152E-003
-3.418147408128017E-016 4.94998067307260 6.060890728716223E-003
-7.571699955621970E-019 -4.655530371450787E-016 6.91173174113961
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71546891172919 1.82985788022923 6.82293328985376
4.21538318251269 1.08946875462402 5.01619907540572
0.895735878075726 4.22097573475610 1.51609548735915
3.50386656223967 3.67423603357933 3.30966890381328
1.68786505129021 0.640987212859044 1.27048940207586
4.34091414602520 2.02235680899928 3.68395421787082
0.948052466158147 3.18562248347401 0.242722792333855
3.39740935121079 4.57340286991189 4.75698035839634
4.44370530533019 4.59066629435551 2.15937361216125
3.23412680086600 2.00482340577503 6.06027104620300
0.657887133934850 1.05084663407512 5.75485646896974
1.99923936730775 3.16493122304686 2.54639351676772
2.77006068588381 2.49459743459308 1.89228208479369
1.49737880035882 2.43981095630846 3.28754773225941
==================================================
Total energy (eV)
--------------------------------------------------
-99.2767247541774
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.263114572288542 -3.44017295254087 -0.820758209385900
-2.00138829492503 0.956058556071419 0.538482597681119
1.55719418486440 -0.759297691130355 0.231461781880566
2.39491505645229 -0.115489573837927 1.71453524499312
0.614693830995034 2.79805994945476 -2.83412488302251
-1.14672965978261 2.72909578850974 -0.685051411222890
-0.684393343257736 0.830622548583114 -0.717737643183086
1.63647331621621 0.658900078684123 -1.41902600304009
-1.34099876766804 -1.96517165569462 1.55581327191878
-2.24725651554373 -0.999800714946697 1.31019096443115
1.43948722452807 -0.301490108571574 0.531669218198980
0.943314880425614 -2.02384233605300 1.02300255202140
-1.96339744489298 0.821934041964423 0.794150494875050
0.534937614858701 0.800286466643558 -1.22112806443277
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-67.9206441288683 -116.912649273357 -76.6206801436029
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.5550440528026 43.6373213229543 65.7118670905495
**************************************************
Configuration num. 12
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.355978362591324
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97075569979390 -3.123061635639921E-002 -3.643935900410464E-003
-5.102982909046212E-016 4.92922717134693 1.356232931118648E-002
1.274105999991665E-017 1.215834215601476E-015 6.90888454861514
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.81549798763786 1.69379847134366 6.84541933164751
4.23679980626901 1.05710439269973 4.95706062878698
0.929164912697626 4.15620926057517 1.44800333662690
3.65146746559887 3.73709524103881 3.35719113194368
1.60918681055902 0.619707813241892 0.978405051045761
4.19884947519419 2.14866832895523 3.80023741198249
1.05694821436745 3.03306682382540 0.348643018518710
3.57284680062048 4.53369002687665 4.60064025480101
4.42197425806762 4.34346426837206 2.12927036909617
3.03010567246485 1.90368122162200 5.92998916202963
0.583934306856717 1.25234227717852 5.83605003232707
2.10977870534615 3.22840178045579 2.62753513364660
2.81436543905297 2.63087583003759 2.23441417099829
1.82222999015277 2.31277627913780 3.20430809173629
==================================================
Total energy (eV)
--------------------------------------------------
-97.6599674619943
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.34378957147420 2.01457430185091 -3.50834301506964
-1.38852472967738 3.15693970606054 2.71045687808678
2.12938960294558 -1.27416629739748 2.48067679684340
-1.42601722550891 -6.58065855474759 -2.74045440243789
0.337352416852112 -3.26704321039455 4.06683206005605
0.719186148226262 1.19619577290215 -2.01839478685194
-0.873193722198532 1.55908907882619 -1.16675106148828
1.15809659129502 5.05551557116676 6.04129237036029
2.44459003836332 1.19586321014046 -1.99848827326126
3.27009090819127 -1.18433065621809 -0.839592357871790
-0.923015629395140 -2.15915955580855 -2.08075120294686
-3.07617971459437 1.72552768269424 2.71801532935431
2.20155546424674 -2.59261325777847 -4.06346687169226
-1.23931651600859 1.13610025005622 0.394842435380802
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
56.5832296246882 69.8772381202691 215.600028761879
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
40.0424336630131 60.1003775254515 -17.7733787417298
**************************************************
Configuration num. 13
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.339406315383296
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97020282935734 -3.925796971410055E-002 -3.752088137569188E-003
-4.073163098692769E-015 4.92097614992127 2.054308875952855E-002
3.043499496599364E-017 1.354973324334084E-015 6.91135445736204
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.83560416763432 1.66327768914208 6.77729051397759
4.23897277994093 1.05610797390658 4.97428151278115
0.970058283349096 4.08537495153083 1.45077753937318
3.67945513544762 3.72125610300415 3.38213980242071
1.63799363112748 0.635649731477075 0.965310013638662
4.14246024434081 2.23114210961487 3.79934538475787
1.02802237337569 3.03050545647886 0.286555944944107
3.61443512597656 4.55608738507819 4.68501869872882
4.44769276029438 4.29386045450791 2.07470064831992
3.04907465083132 1.88902361245193 5.83291698621853
0.563086394483520 1.24565693066363 5.78201588166383
2.12952728539758 3.27540846981793 2.67491233324869
2.86687230182430 2.54583361163783 1.70015946056657
1.76894522059381 2.35037297984054 3.32808811550932
==================================================
Total energy (eV)
--------------------------------------------------
-98.1513772235871
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.75205885999576 2.52844107076804 -2.76349583320790
-2.16531952217002 4.90435121660026 -5.029478056249038E-002
1.68124080727834 0.926555360842583 1.93179891024491
-0.599263988641911 -3.24244752000000 -2.42677920158707
-1.423977819514655E-002 -3.98689492043098 3.60257122900080
2.16920767422725 -2.05215937273725 -0.328883976280957
1.727512542863080E-002 0.464533030617162 -1.33715466649937
0.463665914283055 1.44805261519870 1.89259033330024
1.46709803401122 1.01693458060725 -0.332960878662067
1.29714767085049 -0.696346747419438 0.811929165606805
1.79953788147829 -1.69579124224240 -0.502608503431709
-0.534174485081214 -3.47024367846094 -1.90593449447291
-1.90412136946097 1.87787175005161 2.79498388078102
7.528368711298200E-002 1.97131849922210 -1.38455115982177
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
76.8054382691538 37.0843449151415 102.755566882515
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
39.2273653977058 34.8521875576505 52.5473957548807
**************************************************
Configuration num. 14
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.335891125340185
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.98033579229321 -5.865572566628831E-002 5.921059105811282E-003
-5.755881050948637E-015 4.90775984384511 4.179663989968380E-002
3.982302584231431E-017 1.501514685680901E-015 6.92246450475778
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70512721623205 1.62555447765263 6.66394001502920
4.22974864321737 1.13693322399208 4.96475673792527
1.07565486032644 4.01626577097303 1.53142953386036
3.68292183324130 3.60446597951363 3.37133520370177
1.72594060470003 0.583167685383998 1.13521552293590
4.26521433601201 2.13538261468655 3.78782597616705
1.11872948758377 3.11911864666659 0.147650477174728
3.75148876678340 4.54544797290242 4.72313929999980
4.51465596024352 4.26193610392218 2.10772169545459
3.11345770585832 1.89264933834002 5.92522552488084
0.673439908538214 1.21567485975921 5.64827998734276
1.93341022282878 3.13896235570832 2.67449627024123
2.66437636905038 2.54052882230313 2.36463719966973
1.45388057368585 2.73283434919894 3.48438381805880
==================================================
Total energy (eV)
--------------------------------------------------
-99.5998626797432
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.14379985023842 1.26243107393248 4.93317974242117
-1.50897716933104 -0.197067323942642 2.80525624908501
-1.51195940210972 2.15140079094177 -3.00252645729840
-1.30828584433097 1.17807259774188 -0.199114811449787
4.615152292203416E-003 1.31051172525519 -2.18672378254388
0.459308261217673 1.67978266400681 -3.08263986803191
4.518415662512479E-002 0.112064216613034 0.546520218349834
6.138091467748178E-002 -0.559434586170321 -0.832564115144124
0.231037248130517 -0.622271854545035 0.367085791514696
0.473532418069345 -1.00537451467650 0.727470913695482
-2.32126167262123 -2.60019833681573 -3.10991559292203
2.81180440124407 2.80783423311997 3.92757702110542
1.67087338475660 -4.22387808129775 -2.78594750272395
-1.26741805141794 -1.29995258954390 1.88848370360371
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
65.6439917016391 48.7125285241546 88.2574786002403
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.00464047174948 10.5574355223991 59.5162004526536
**************************************************
Configuration num. 15
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.335891125340185
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.99884294639002 -7.350048429264588E-002 3.019141361927993E-002
-5.921073270586191E-015 4.90490458703807 6.255763909653615E-002
9.234128814618412E-017 3.351537628620683E-015 6.92810862194490
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68950770179490 1.60987400539397 6.71832553146799
4.18067323025703 1.18072004818291 4.99704749696643
1.09965914982059 4.07982454136346 1.50761941464569
3.71067149594675 3.55551112494038 3.31344888706097
1.65911895927266 0.721768778733201 1.14537603393440
4.33272740228199 2.12216542703350 3.72384719484757
1.03602161755357 3.18299631706087 0.185663511146911
3.84662361198399 4.56969037849965 4.57732317540920
4.60398140103815 4.33108859909767 2.17321430386250
3.22114352527311 1.84378214630827 6.14588033827068
0.722645589865254 1.12054380883540 5.44760039175625
2.00725857698753 3.12655919177649 2.75374685733077
2.08327388901344 2.12370171870968 2.49284780609828
1.44115864922377 3.71159918627178 3.63215379991269
==================================================
Total energy (eV)
--------------------------------------------------
-100.740082945851
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.40102759691936 2.44430992879872 -1.06460870125701
0.681383406965617 -1.00901839821944 0.264215067093725
-0.338254752188409 0.553802245561333 0.710376514305971
-0.292671704527687 0.908012448068614 -1.08259050763910
8.685815793049387E-002 -0.716192131998538 -0.785206649116381
-0.103120715609502 0.382717657952892 -0.685097013645554
0.887249083151678 -2.33622807540393 -1.67442181165279
-1.08862877762736 0.317332691927652 0.834427556085649
0.348951119247887 -0.574646379926706 -0.718288180915960
-0.671357158037973 -0.767633212353709 9.982440506776315E-002
1.68361510715047 6.795322958430086E-002 2.19259110467536
0.330591750622262 5.29106284014219 2.21692502604237
-0.900575287600979 -2.08089880127361 0.502946387050542
0.783370086439034 -2.48809740433968 -0.812209114409123
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.1494013004242 -21.3763499607794 9.63134588500473
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.0059083531752 -39.8019494714963 24.5451492652153
**************************************************
Configuration num. 16
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.332026105430390
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.02256553232656 -8.749400350512306E-002 6.404014574887353E-002
-9.331035041559365E-015 4.90389410409419 7.617517179488523E-002
-5.100498159202900E-017 3.388343739936643E-015 6.93731246397678
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66938772958910 1.71486322999031 6.76685756249414
4.27545587590969 1.13023495797255 5.10385797480315
1.12292875773534 4.07422067861689 1.50117662669435
3.72619773582445 3.53050880677448 3.35344526871472
1.58243265143752 0.719541624316874 1.20753372380495
4.59183814756852 2.17762627326954 3.81546989793886
1.04156417442124 3.09732608639543 0.202056371944772
3.86912686074755 4.59568817202623 4.68609912824374
4.62502088431107 4.33914336317983 2.17689785983031
3.23853343172390 1.75694346183106 6.31935225990253
0.743503655890969 1.00483986814884 5.57564301232632
2.08784915846037 3.33653863174422 2.85877902528118
1.64827092314137 2.32142514275302 2.88136265921546
1.47049095530531 3.73351381382344 3.83415917041587
==================================================
Total energy (eV)
--------------------------------------------------
-100.812535597524
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.408383576789623 -4.00312925156364 3.533942445418387E-002
-0.480072931631666 1.77561892342756 -5.121427276442258E-002
-1.22648032067278 1.79368438737792 1.49311683315457
3.81853197799930 1.80121514510450 0.593088214819657
0.784737108478176 0.928768693552081 -2.20121979552295
-2.00640708226083 7.219901755277168E-002 0.817749975366897
-0.367602270366385 2.07278845508665 0.234089448726652
-1.45558480303723 -1.90322393522591 -1.27605693442186
-0.259619436029486 -1.84544260239576 0.147826893872280
0.881025263356978 -0.414631708005147 -1.72248008538007
1.86259838842777 0.635938527775693 1.79793181511417
-4.00449117615368 -0.294084296014291 2.12984296909471
0.672415966082637 -0.185521650154727 -5.342402550676225E-002
1.38654026576780 -0.423834962988109 -1.94428175219218
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.96680927041311 -3.02665243937057 -89.5340015439192
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.3409100978604 -5.87723109673799 51.5434221158497
**************************************************
Configuration num. 17
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.332026105430390
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.04695097734561 -0.104739933893763 9.934199698164596E-002
-1.103148965686408E-014 4.89780929555392 9.040316907256946E-002
7.793058093650804E-017 8.658421555244814E-015 6.95564541424841
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70946654140541 1.54019642531363 6.82116343923761
4.35659709044188 1.21375076724140 5.19239029625105
1.11737370382602 4.07822707419743 1.61074521828701
3.77245093561557 3.53554371308700 3.55170210082622
1.50100165590984 0.746787392909379 1.19204664875326
4.72031583096688 2.20305262284863 4.05356712127058
1.06046069856548 3.16309392005219 0.179520289279981
3.89914199767018 4.54381984944790 4.84313762156731
4.63017917557158 4.12408901935828 2.23402881268452
3.38138191379441 1.76381487176205 6.37148642398614
0.824827571814526 0.985292945155827 5.78898856345749
2.13180647213423 3.24932200409079 2.97921300793706
1.70348095072306 2.27639107718730 2.82866840491791
1.54790810033768 3.55340419741214 3.93795200106497
==================================================
Total energy (eV)
--------------------------------------------------
-100.116161694228
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.61514856230082 6.60025446425202 2.88792950355727
0.794294205834206 -3.98814646218889 2.75794791319889
0.107570040746172 -0.909620873825392 -0.973195603968446
2.85165135684116 0.538739859040626 -0.946483702979813
0.862889184332443 -1.53761311520183 2.13880295525115
-1.46341781969570 1.93759681809831 -2.12437699546176
1.71129515323083 -1.00272689794521 1.24192659996965
-0.264649248214287 1.50872671308127 -0.420886421518913
-0.623269284943027 -0.422458580740889 1.09401317961241
-2.33148020161734 -0.535448027830979 0.162566409521979
-4.72209011448470 -2.21542644308431 -5.88319375310286
-2.59621404571453 1.34394982730480 1.21422437485664
0.428095545605709 -1.16041604789318 2.913269421056998E-002
0.619733722197795 -0.149902827056672 -1.17800466674198
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.4438168955618 -28.2972344604276 21.5553200172388
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
57.7357348898337 -42.1461475915621 36.8221705512627
**************************************************
Configuration num. 18
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.332026105430390
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.07048599833551 -0.137635283659914 0.122827898035819
-1.513859061374594E-014 4.89137005102249 9.836226407079784E-002
-2.204934466861532E-016 8.863619836543878E-015 6.97358960757466
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.75601715193216 1.60626973837719 6.98849395899324
4.39193668648956 1.16500282212902 5.36357809191539
1.10268901354765 3.93861938931890 1.64990801250998
3.81129190069167 3.51539252123524 3.63881368095004
1.50224657469340 0.674795927014819 1.28468102269672
4.82455865505556 2.30011291301062 4.13006893595233
1.22659034749670 3.09114098997071 0.296966121626336
3.95389591195423 4.69171186856792 4.80479528142895
4.61661200343889 4.04783572123496 2.28120858536365
3.30429640072798 1.72157193045495 6.45893703895243
0.778255579547549 0.851202047071085 5.86577165396280
2.04509126810382 3.36666929989653 3.07283272151916
1.77376222061698 2.30787534985838 3.24903113762474
1.56847115181381 3.66928613239390 4.03313987049499
==================================================
Total energy (eV)
--------------------------------------------------
-100.824896091358
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.443528683749802 -1.64960517635019 -1.39592088159727
1.80484814729338 0.821249020551627 -0.645668813845796
-0.871228652390348 3.32290503730756 1.22687588217733
0.929320188765402 1.69184964759853 -1.62912465761254
0.829588139854613 -1.24293945861476 0.759958327619624
-2.69314602711296 -1.49812329556727 2.10702381208975
-3.763825624116903E-004 0.381247135794848 -0.322579418572085
-1.44267519136689 -1.51358349099411 -1.06373170760005
0.238486270397109 -0.714171242473861 -0.221285944094341
0.197609147407542 -0.105482481479155 -0.465212390890317
0.265075260740396 1.53548067273226 0.207803146673096
1.21155795634339 -1.56344249503154 2.65901409652579
0.218434043020505 -0.211338452523787 -0.660258962461398
-0.200256140552033 0.743111746883568 -0.553892680518772
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-38.5021637232370 -1.85777158898295 -29.4761149345889
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.0972235125766 3.79209115224425 3.89323076974373
**************************************************
Configuration num. 19
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.332026105430390
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.09445076808171 -0.160124610392958 0.138203434340417
-1.494193612911408E-014 4.88837593448043 0.106511971355344
4.408993392322688E-016 1.538355958143129E-014 6.98784435081665
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74325947312597 1.60534213309271 6.97548660077642
4.40516677497728 1.20667130130850 5.41825413825517
1.12153935071210 4.01775247445688 1.71634491957288
3.75755936774903 3.52767253898246 3.66970473964106
1.57953173648228 0.584852646563633 1.32187933550297
4.74956429299796 2.26065478900870 4.37983917565029
1.20192413836068 3.06566880274686 0.357517061076545
3.89964340935432 -8.860244363663981E-002 4.52963041571204
4.62495517940923 3.90643851179202 2.25564013522699
3.32471493713960 1.66626379061181 6.46364609789670
0.693257878807060 0.930257195533711 5.95749737721692
2.03671123024543 3.38108784966808 3.21566357632071
1.63314170924603 2.28361279835634 3.25535668964463
1.61196738803286 3.68309032667829 4.24875477253037
==================================================
Total energy (eV)
--------------------------------------------------
-100.710173415111
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.583840612121183 -1.50264014008524 1.27159222534046
-0.276421175335587 -4.27687121043094 -7.927526494414031E-002
-1.24884858959679 -2.03943939299581 1.40193199297427
3.26488557822675 -5.602244561365155E-003 -1.56998619194282
1.73041326797420 3.59666938726337 -1.70211146344664
-1.41511754288574 4.90196042319402 -3.57391230441991
0.592180106141706 0.683478138366792 0.635965578734604
-0.284731322726878 0.344707528274791 1.30602331505979
-0.485644397791782 -0.674011478766381 0.838823904994181
-2.78919788658970 0.344040156525126 1.69097292849815
1.00868354669590 -0.318266036251854 -3.292716205399011E-002
-1.65512546739601 -2.64420432563918 1.65850362325651
0.985644003777644 1.32957187137746 -0.260501602519456
-1.542775414551863E-002 0.268402154896571 -1.58777497065782
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.0993734070591 41.2989284538570 -24.0015605459074
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.9563652695785 -25.2979068990743 -19.1453961880488
**************************************************
Configuration num. 20
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.332026105430390
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.11924740522242 -0.184669651681912 0.152312738726271
-1.750820186791299E-014 4.87578098282515 0.108809066000357
-5.113741662848927E-016 1.002320391064518E-014 7.00257434445447
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76187317473727 1.58649622316907 6.99156841973323
4.44157542406141 1.16197769209467 5.40118682911331
1.16516587919031 4.03255012756185 1.80155483438553
3.73634138769259 3.56883961203424 3.60043673630021
1.69010022593456 0.682464434907786 1.43113421097040
4.63186587465637 2.42775140924180 4.39939824543743
1.24584141696176 3.02836974174743 0.537918590957853
3.92538231724230 -0.112750873486602 4.61904677832405
4.63377923772253 3.89606863458295 2.26765003350066
3.34539973776588 1.62201712870862 6.48869598445207
0.757862446441199 0.986272616626404 5.93592745098404
1.98916475196504 3.20134812710801 3.19922608540723
1.47567615050975 2.17834685646671 3.20679022372287
1.64340276005625 3.64269616294027 4.19699582357511
==================================================
Total energy (eV)
--------------------------------------------------
-101.304899456885
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.92219102981659 0.184446755275846 2.93945122148044
-0.204449849628493 0.884066297066975 -0.571157828876156
-1.43522736649323 0.139590304290573 0.629292752955650
1.64162134747128 -0.398210563692355 4.811562338980559E-002
0.227148672709057 -0.165891587606723 -1.53262343981877
-0.484782635182520 -0.895065862081878 -3.800763017695204E-002
0.646651648396791 2.577676731432951E-002 -1.42238274411266
-1.00155291580865 -0.623665555836746 -0.924525598735202
0.428654848645473 0.379499180476340 -8.910594928360675E-002
-1.81348113983821 3.152097908931114E-002 1.04303214365948
-0.684718457425249 -0.386022943089591 -1.13498216795169
-0.303882562425472 -1.191273262004376E-002 2.10343363472375
1.38645712595724 1.00978282749973 -4.766819427147887E-002
-0.295043537841947 -0.173731830440997 -0.997512467152236
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-55.0064616852814 -5.97462301757620 -29.2530991275628
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.583906822401342 3.03598528478688 -4.67150354672901
**************************************************
Configuration num. 21
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.331345514483614
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.14639819568173 -0.201254456996876 0.169837468127404
-1.887892442546537E-014 4.87078017040030 0.112318514101154
-5.754651665238738E-016 6.552797793630541E-015 7.02418982821059
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.81293201515393 1.53194602468557 0.103189739816673
4.42877820486234 1.19745508194899 5.45827463805770
1.17461772926189 4.00594836330864 1.90955050644357
3.76426781618252 3.65637588097637 3.57497290554462
1.72816789370283 0.588414957707369 1.46177623628790
4.36478516306244 2.36315136165117 4.35135000797564
1.30216979698535 3.01249933172627 0.491152695105237
3.84500181827751 -7.542391017098637E-002 4.63656438346615
4.69477624538063 3.83874933254784 2.25694140074437
3.41450346986088 1.58534671194572 6.70382652320327
0.745158594919566 1.03284630294217 5.82187160742216
2.09299142977658 3.21670855476964 3.32114669816282
1.85479941323999 2.05871731411538 3.22185664198925
1.39713036637095 3.72040224919861 4.08382600508127
==================================================
Total energy (eV)
--------------------------------------------------
-100.997452948066
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.350195730176826 0.197184401879411 -1.45768943676918
-1.46193351739005 0.173630491084636 -0.459636066847326
-3.545644892718473E-002 -3.25870356235922 -1.82467280954405
1.30867552939330 -0.257674732167520 2.07303990702907
0.273049353753077 1.22616439238253 -1.05372694306007
1.15556363604803 -0.382746313275795 0.281893036172360
0.134409221186842 1.10549026497091 1.25066152221839
-3.165980201970040E-002 -2.316154282018185E-002 -0.443371764484312
-0.146100710001291 0.705765190768984 0.188728081590588
-0.976179965648364 -0.557652510968198 -0.180543517246812
2.56291600760763 0.354548449107864 2.22634497574642
-4.12303482182581 -0.599868260001344 -1.00236436293682
0.531249333318266 2.32212023032268 0.447274999376883
1.14407204771118 -1.00589502963443 -4.478612455408695E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-34.8201516199104 -13.7514537020452 -84.4067166616876
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.5131810206447 -41.6818427305747 -16.6817578940843
**************************************************
Configuration num. 22
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.331345514483614
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.17411701773312 -0.205937227000120 0.171147444929515
-2.494251094002283E-014 4.86314283259768 0.115475409295041
-7.893119980595470E-016 4.851550005038856E-015 7.03786545063998
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.85737997546954 1.48200089603251 7.10490933493556
4.46064130736943 1.20682328016270 5.53046496566876
1.24567304614538 3.90740006849096 1.83981101506382
3.78865924213234 3.66000127862990 3.60592697518703
1.73226755404473 0.603996782008654 1.40734564415645
4.28043734946264 2.29486414882553 4.31226502747653
1.41061341407495 2.99573206611671 0.539031239326754
3.72248355823370 4.712500360826754E-003 4.60608956502582
4.75389383874784 3.97356844588936 2.34036622900242
3.50011748863801 1.57011855173704 6.79537776094018
0.879789991709322 1.23598334484998 5.86273305782898
2.03939546199965 3.17940261105143 3.26691518326611
2.35411650667254 2.08970160472039 3.07916639063532
1.73634117195684 3.35739775094236 4.36392610935470
==================================================
Total energy (eV)
--------------------------------------------------
-100.719306106601
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.32248710973304 1.79915552113744 0.989574515822718
-0.627781569783522 -0.214448758779391 -2.28225453890878
-2.45514645485148 1.32252111650907 1.13570683434165
8.791990426659638E-003 0.457104924030865 0.403616101998825
-0.112499636953018 -1.36521533702643 -0.181622378539992
1.71624562941738 -0.120461086473692 1.56598642264958
0.318687136527045 -0.108967015071225 -0.818998757094892
1.17671822043485 -0.135623161326457 1.45033406428492
1.18645105227619 -0.213556038821575 -0.538953659642849
-0.787642183863238 -0.461041066843227 -0.325809214998738
-1.75670239727110 -0.888965358072871 -1.29946467499169
1.53378164309208 -0.754946999694831 1.25237990479909
-1.22083093047428 1.11154373374325 0.310352313019496
-0.325373667112380 -0.433952035968351 -1.66461035722443
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-95.7537008588042 -1.66655397946295 -53.2041911552270
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.9420869936538 -22.6138463725150 -9.34746437563224
**************************************************
Configuration num. 23
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.331345514483614
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.19352902427759 -0.195306720577243 0.175568489239797
-2.438393651760293E-014 4.85696028620931 0.115524614842801
-6.239979169750167E-016 4.403492352173625E-015 7.04001905658748
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.94337146225174 1.57884153494086 7.06027750990966
4.39513428024511 1.27386763740613 5.38627212431257
1.15871268311086 3.98848351982488 1.86699527517216
3.80635599790712 3.66895849492238 3.68886438256793
1.79848649796424 0.539514342605349 1.27425421935694
4.41354122296336 2.36474651441373 4.31351864405938
1.40900937941116 2.95284417022611 0.655353715551545
3.72358872350112 8.751271759036530E-002 4.64357272623305
4.75783279946055 4.06341909031554 2.33438515137559
3.60431495938780 1.65233172584404 6.83475063464549
0.821431623643031 1.27907877299866 5.77828382282773
2.10041884300554 3.21301072486457 3.27927367798916
2.01322541967712 2.02756488995376 3.07674092315450
1.59455708512421 3.57964768130816 4.22503969411890
==================================================
Total energy (eV)
--------------------------------------------------
-100.449428948120
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.43663456664644 -0.319418635953462 -0.230282498941626
3.13084605762128 -0.410255836430839 5.55552044686059
0.541145496403615 -0.439956250455696 0.233153576618922
-0.342696487363001 2.15205384255713 -2.43233844063435
5.923230687669679E-002 0.140908889905780 -0.328179301593674
1.36410054898239 1.65776773902283 -0.883170497486035
-0.209894623585872 0.513576112652192 -0.896927797361197
-0.546950794841293 -3.24694677884897 -1.14170693280259
-0.575451242285793 -0.364074156600039 1.49522566493008
-1.33001522496293 -0.313131695745770 -2.14473852271299
0.368836473292938 -0.220248853148731 0.436439830621816
-1.30509509123757 -0.787263011885072 4.526905503950425E-002
6.994504049771658E-002 2.55571940661530 0.806751850854779
0.161431547517423 -0.914848785203999 -0.526671099162344
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-113.241460816615 53.3318210461824 -61.7311375658723
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.2461498406101 -49.8104685584501 -21.5976980183648
**************************************************
Configuration num. 24
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.331345514483614
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.19660141603367 -0.186250010168215 0.178079000529588
-2.301301571423413E-014 4.86306887020259 0.117118156323577
-6.400267552195954E-016 3.546782327684926E-015 7.04141809472780
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.89062222563988 1.56443029965614 6.99451595248983
4.52238175574665 1.27367909995243 5.45059911834504
1.17584403019852 3.99133578168539 1.87583586033708
3.74864001156791 3.75377798499781 3.59216272606974
1.91991987095815 0.445604241736358 1.22205371478475
4.55406383903709 2.53508572178998 4.38320354886448
1.38604279738096 2.95087124374161 0.641062230582058
3.60075259776557 8.412948943596397E-002 4.68768041115579
4.73311346610749 4.13839599238774 2.38734803977084
3.42305707694604 1.80156684467576 6.50020961755569
0.819245793340706 1.32021548064123 5.74238644756619
2.02505925290399 3.24338445775878 3.29497435867610
1.97560365220987 2.12821631974141 3.15765912237812
1.47861095021315 3.66968981447501 4.13985487613401
==================================================
Total energy (eV)
--------------------------------------------------
-100.881608619209
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-4.369841311528580E-002 0.224909177039978 1.34024201265405
-3.21918451683793 1.02951878116282 -3.20202656322245
-1.08324304393192 -0.896120424202038 -0.340265970813933
0.359889556291897 -0.501176723175647 3.06493861974931
-5.150731244629852E-002 1.98916909067383 -1.56493706726562
0.136162892383481 -0.301566242912653 -0.335764957082876
-0.594324025263332 -0.455730655517817 -0.684504903640537
1.73512631551850 -0.156253458175121 -0.536162878138071
1.80493557293363 0.284150657845873 -1.37578522373106
-0.945937736074339 -0.253213438609506 1.63316222463670
1.94192721768202 -1.27222109876084 1.45255196012566
0.135085295105804 7.331772125621797E-002 -0.482467536743157
-0.188500391197051 0.895214879376634 0.495601539719498
4.279967125104736E-002 -0.663361982625668 0.542241809825881
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-67.5631601709073 -38.1464798301620 -38.7630542803025
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.0286376624038 -12.1863740491020 -23.5482849038416
**************************************************
Configuration num. 25
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.331345514483614
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.18686600238000 -0.181149789954560 0.163448251918487
-2.551514682943596E-014 4.87174121588670 0.116104308793630
-8.304295565222090E-016 4.624185087236873E-015 7.03918623865387
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.86790926081490 1.61247753004271 7.02208184520301
4.43646825345550 1.23225137662531 5.40684107674219
1.20034045813404 4.06034441264830 1.85801048539008
3.78341677529532 3.77645762619969 3.56602719574517
1.82318453007932 0.599768790277453 1.21095063375881
4.58587776163077 2.50124742000227 4.37842844805903
1.41915299101238 3.04963918055843 0.702537318106253
3.70641824915305 7.292397472807281E-002 4.62881098591967
4.75879945936841 4.25794481401592 2.37954001952558
3.31576134309064 1.76669793836273 6.42294308014583
0.809746359559612 1.12080405806932 5.76112461041720
1.99202789995717 3.28474187687859 3.31967336316058
1.63846793400146 2.33591079103343 3.06904239964087
1.60379941221125 3.68837693866978 4.20547565762177
==================================================
Total energy (eV)
--------------------------------------------------
-100.782756168680
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.52809196350907 0.830209498373476 -0.530483014062688
1.51530324232466 2.18039692536507 -1.14934906480075
-1.28899015902189 1.98754840116057 1.93054583166924
0.224551828862517 -2.17902118915551 2.47704039738634
7.429951333573018E-002 -0.530022646841576 0.743550501983457
-0.366930084517306 0.826809102331094 -0.963961244828537
5.554638564037782E-002 -2.58383480480270 -3.33462915303760
-0.294196393906432 -1.76076687264080 -1.13524944585721
1.13790804170630 -0.334209640099400 -1.08499928300680
0.686365941885245 0.253053817729522 1.15140696646885
-0.337330553386332 0.558950543355048 1.55708927461687
1.98946955138309 2.66124350804486 -1.51830714418741
5.565285943334385E-002 -2.19203361225554 0.303389856680298
-0.958835870004970 0.291900958131896 1.55502772369570
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-78.1399599047084 19.9301434177154 -2.88124422371773
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.1358011266578 8.23732373992557 -54.1147635984521
**************************************************
Configuration num. 26
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.320153772146367
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.15114837733381 -0.156983455335033 0.120265283705156
-2.674819304073923E-014 4.87317130890689 8.546396281553106E-002
-8.686312304007021E-016 9.043786997680535E-016 7.01316304692936
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.84790122492874 1.63992937514165 7.05724677593745
4.47851337102515 1.28438279531655 5.31557194718311
1.24774045957080 4.06108238132288 1.78438835377020
3.91954491327540 3.63988142712927 3.53083850220752
1.87618253948984 0.699553165385349 1.29819827068652
4.71574198180615 2.56421992087758 4.25723641001730
1.35554742932104 3.14378281559729 0.503027160475983
3.89591772018902 0.161136786802724 4.29373040157171
4.78026235401430 3.99427298010349 2.21000079249896
3.36770283797546 1.73943988441737 6.49735692153505
0.796808755508686 1.13762898041211 5.83728271667283
2.05425449393133 3.33552511801454 3.31351736724464
1.52869743256351 2.35836731160765 3.03209681066418
1.57280609912590 3.69843982801625 4.24725424548908
==================================================
Total energy (eV)
--------------------------------------------------
-101.020312349540
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.675614659745572 1.35519677795521 -2.18733254762189
-0.716283783792785 0.977698748131004 -0.424776228615441
-5.628048186510138E-002 1.78806296663528 2.01188466678411
-3.38302753673897 2.62564577478923 -1.73648223509862
-0.801113119135111 -2.05098067941222 1.53212328333651
1.31202594879334 -3.84158331014536 3.41102387790192
0.669763227240531 -1.55483220841039 -1.73534823068532
0.193814994075666 0.565746576535102 1.53795658753955
0.297028566518260 0.366425324786168 -1.08362866369948
1.16147804390304 -0.498321943714775 -1.41310010350313
0.230310173748172 9.187682291173130E-002 0.850236776981244
3.726168276010616E-002 -0.146804586234620 -1.20838885147464
1.43578687151674 0.363002589759540 0.963051856968847
0.279981710493673 -3.365126005157715E-002 -0.516536516137219
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-75.9880738620045 23.3580117517769 -19.3993568988808
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-33.0353886575626 -41.0688559560562 -15.2658237036414
**************************************************
Configuration num. 27
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.320153772146367
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.09567794728927 -0.170607269898118 3.965533041330770E-002
-3.215582492487640E-014 4.88075552771469 1.219724521698724E-002
-6.006388135667223E-016 1.230612672061799E-014 6.95078327441448
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78795142297772 1.60790657531029 7.549447836750883E-002
4.42875306738281 1.38266776174983 5.22000772087048
1.20592985738587 4.02873166676892 1.61476574050995
3.94150460026239 3.80492671172110 3.41758053090269
1.65363667489845 0.770573126343439 1.44291923981773
4.68270133810237 2.64539623459615 4.20513411207995
1.55685160131786 3.24992493723342 0.219970220906323
3.82219913128920 0.264236936930718 4.24369169856508
4.74896436931555 3.93039014628459 2.04436647996316
3.26194810093993 1.57172080746809 6.37938944117574
0.697955403341342 1.13722093726314 5.84023217925535
2.17287357160236 3.25185198800644 2.98493575583998
1.95103889306734 2.20525440769341 2.98421725465851
1.46049917404898 3.68746923100771 3.70411167535712
==================================================
Total energy (eV)
--------------------------------------------------
-101.259469340597
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.162727497061334 1.27859606722491 -2.09891925773749
-2.01096181751581 0.898795974927577 -3.413346216666457E-002
2.09924372123634 0.400079740662313 0.147907832791601
-3.42686005013131 -1.07093033355807 -0.972643592280273
-0.221301791811629 -0.851290418144803 -0.434885846480071
0.414560946521290 -1.20085359939950 2.05916918041966
-0.808503716970276 -0.544170482692228 0.277924288962849
0.108680715020301 0.183934451428470 8.894308380248080E-002
-0.116470965366961 0.365595674145007 -1.26398956708341
1.19526868466157 -0.209220501587058 -0.497378111314962
1.85436066383257 -0.437467195684459 1.54510567972280
0.254769591413283 2.16053144586989 0.229423355685741
0.169361078243643 -0.800920120334695 7.350026839308289E-002
0.632308598456026 -0.179303914874916 0.885154214017890
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.00205336314712 26.9679540247850 16.7828976843985
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.72220548152495 8.72137342289751 -7.58812921864987
**************************************************
Configuration num. 28
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.320153772146367
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.98101581564306 -0.154064780225533 -4.213381761395919E-002
-2.970490329771800E-014 4.87059718140846 -3.399848888272637E-002
-7.643949057207982E-016 5.600503720900874E-015 6.85209528877796
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.88498676072930 1.64832294280074 6.78520049474780
4.38661242971606 1.33207404764654 5.03753543375075
1.19005993125595 4.15869973417162 1.53658372893289
3.79152700589038 3.71577860621123 3.22428838761566
1.63451384157743 0.831834546426125 1.28497954845576
4.42436505979751 2.56423972950227 3.98345016151286
1.37976765448760 3.20978344756968 0.190227006781550
3.75451395946564 0.110357658341026 4.29107390632814
4.53385043599753 4.10100252700724 1.81483230032540
3.41746157271783 1.38481534351724 6.34424829753931
0.986543973608003 1.18501287130731 5.49732587838320
1.93314396821390 3.33551774646135 2.92274659245216
1.66084124684706 2.33606045515845 2.79535622354593
1.58337787271874 3.75700817736048 3.90990613550773
==================================================
Total energy (eV)
--------------------------------------------------
-101.316948591390
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.426978680919426 1.26846208941744 -1.11445746002803
1.19311961948789 0.171011843327165 0.657221383184696
-1.36804453328956 -0.291549020637972 -0.522847321589518
-3.56698194207878 2.91907665374828 -2.46553804644946
-1.057660823457669E-003 -0.631121264240693 0.349350244488780
1.73307271597950 -3.43721094268548 2.66553003217840
0.716664714707395 -0.145936764867078 0.131211538979172
-0.273459957636224 -1.44488236727731 -1.47187133338673
0.342355075410058 -0.157300605199867 -4.707844026276490E-003
0.542711937304654 1.35765140753956 0.426567222655315
-1.11828851879311 9.538892075363658E-003 5.831538788884222E-002
2.48112209010018 2.69398743365710 1.90497772435106
-0.185585921950472 -1.82965057110107 0.202243744442625
-5.907409309713665E-002 -0.472714672687253 -0.817098758265177
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.65354829169750 86.6128868820849 29.3105676462495
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.168549995153138 -26.0579481704767 23.6501382051389
**************************************************
Configuration num. 29
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.320153772146367
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.95989078678179 -0.146247579119268 -5.142549319289232E-002
-3.168547916128582E-014 4.86539945173145 -5.280245759299281E-002
-9.423851087801298E-016 2.827009086525444E-015 6.83120511684474
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.87848314668139 1.64991165334177 6.76224849201455
4.41740437336151 1.29195741855051 5.04026031675417
1.11881706070446 4.11700084169764 1.50726794434650
3.67437052872470 3.65023152220004 3.19366398040568
1.75509526926679 0.779851858519611 1.23582454749151
4.50512809732207 2.43853252702012 3.99436016529840
1.32666247255500 3.18223430814980 0.138779856830775
3.67987523468959 2.875814544205288E-002 4.25449504171557
4.43512046787039 4.02679880691652 1.72124480277944
3.43616963421968 1.62028604698059 6.33961746654396
1.01637443188906 1.05318131181250 5.38733328187521
1.89614701873136 3.42451307915745 3.06175054643560
1.99166047243259 2.33212659465090 3.17134365451702
1.80058094609413 3.87371905466645 3.99068085050008
==================================================
Total energy (eV)
--------------------------------------------------
-100.948349686254
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.371045926208969 0.607603136669942 -3.19995699791462
-1.24729686643002 -2.45998732653061 0.542443537690456
-0.351234872166325 -0.254461878557407 0.522281149726943
1.85131906107152 0.346539870106861 -0.807757886748066
-1.22169924097549 -2.14560866105487 1.60247888361810
-1.07941746846165 2.60349069715422 -2.16455580230743
0.351371253550109 0.112063030402980 0.915716665577566
1.16809166586899 1.59409999747858 1.31839668934727
0.360373447437702 -0.252596582113527 0.897175139760367
1.27157593426683 6.698648444339210E-002 -0.732713134821672
0.517468322472194 0.482488175811543 2.49768082007786
1.47299906986065 -1.60869497619174 -3.06773982215981
-1.26880910813510 -9.468924533787616E-002 -0.227789635287827
-1.45155340208302 0.990828004373501 1.89966254130471
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.25734469495557 15.0236223982521 -27.4710880112038
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
24.4881133458933 -12.5081327555005 -8.23857426368647
**************************************************
Configuration num. 30
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.320153772146367
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93641085232368 -0.152326850213769 -6.282181311239450E-002
-3.732725148763200E-014 4.86035363008241 -7.530617097731637E-002
-1.182142776065300E-015 3.303141565448244E-015 6.81714498154982
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.84932585758035 1.63313800611035 6.64764739202302
4.34712362891104 1.23652578267188 5.04398414140508
1.06555226763517 4.08882179028000 1.48463035943469
3.63500420780256 3.65357618853561 3.23667185130599
1.67440098662327 0.766846925451943 1.26928298311279
4.43211494851274 2.45429434731217 3.99710052081922
1.40166658488116 3.20944763744533 0.114091354338322
3.61589153636356 3.847711708092559E-002 4.37626778155020
4.40973118209366 3.97815983031699 1.75037058969545
3.45848496038945 1.74055992807270 6.36549867757904
1.01311461926897 0.976566179914701 5.46507745922337
1.82789855726523 3.38860239627820 2.96104116116908
1.40131961124272 2.31945640874919 3.06309063574429
1.57650053715495 3.92474054819345 3.95795888523135
==================================================
Total energy (eV)
--------------------------------------------------
-101.386440486106
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.11799408292315 0.920512529740870 3.15356956968988
0.953527634451632 1.71804299902426 1.59569303782871
0.839091581624771 0.790740356329750 -0.749772589831700
-0.199315778945411 -0.285452726830080 -1.67903755987689
-0.600854682678099 -0.233660117589746 -1.15770923930012
-0.291445142898355 0.119772198439420 -0.193562462941221
-0.355126042916280 -0.631030459522372 0.333513510869324
-0.309870302510462 -1.60024398721966 -1.03755328634535
-1.12713922565701 -1.014908718167261E-002 1.35390811453702
0.700179574013165 -0.860585018305296 -1.13778806565406
-2.11987686211109 0.109422469899960 -0.921827032740962
0.654428431944947 -0.958340275002988 2.18646507264767
1.11130910098885 1.51408074982442 -0.233906991594653
-0.366182407890568 -0.605916136020202 -1.51253642168859
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.68967041372048 -11.7752116639367 -48.8567506096015
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.9633357696433 12.0193965666640 38.2311633748491
**************************************************
Configuration num. 31
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.305983506782354
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.94154091225737 -0.180320391544160 -7.144290718986977E-002
-4.180174080733193E-014 4.88050827953523 -0.151694412586133
-1.559274288030098E-015 5.772833816855821E-015 6.80719816838121
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78616221120559 1.58876054944806 6.72310257188145
4.31322899174090 1.20438296113397 5.04732566126183
1.01625361718840 4.09046749047095 1.50444384092413
3.56427150913944 3.62773532889831 3.27261570631097
1.69834739222899 0.739463002968296 1.32315089557618
4.44182592730315 2.57705578303274 4.14132973980409
1.34689110652159 3.17736141894862 0.129867931332275
3.44023553123519 9.853625709748272E-003 4.43968717362087
4.34416971424351 4.05320085675032 1.85813797402653
3.36608740544978 1.65536361779098 6.34549954275317
0.843439237665543 0.983605111740954 5.58445509723044
1.92757787092507 3.18108564028515 2.99245563024029
1.64633168446455 2.06182608173566 3.00523245813376
1.53732445985755 3.56227629826489 4.23208413695593
==================================================
Total energy (eV)
--------------------------------------------------
-100.515390206052
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.51340199010381 1.18933514038936 1.47789281152301
-2.14817011937709 2.11127554288515 0.640509693919454
0.863990536440846 -0.338959520398968 0.719244757541096
1.95047032739040 0.272182621469544 -0.465069806174569
-1.31211011863659 -1.54489912714215 -2.866173661614607E-002
-1.198547107774964E-002 -1.74241386305601 0.203582740702207
-0.663946542446830 3.598914943805849E-002 1.15501308864190
0.726355871509938 0.752058064725707 -0.527157644714995
1.24411171824608 -0.144939633791138 -8.986458941206762E-002
0.407837226830402 -0.359212772835018 -0.497308605718584
0.193118599914277 -0.837716341608808 -0.523524954801750
-4.07731249691414 -0.284897393392691 2.06848270708887
0.560664620097752 1.76696814767538 -0.325330184698784
0.757152633059593 -0.870528237603857 -3.80855823398804
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
41.6954647212164 -42.1382050076682 -77.0471561006559
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.3803058475638 36.5894217785936 44.8774992306034
**************************************************
Configuration num. 32
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.305983506782354
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.95730226155096 -0.169902900611788 -8.657556545325998E-002
-4.534423464160370E-014 4.90251508373856 -0.174811125814421
-1.909884831956586E-015 6.323583475366998E-015 6.80646398689751
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78933950581940 1.61589788906476 -2.159068148842588E-002
4.27650387973827 1.22284600482841 5.07303517526184
1.12408964019531 4.08858767442961 1.55132670056551
3.62118370090609 3.61096943507724 3.28514240276218
1.81050651580069 0.674824553629012 1.34389252878217
4.42333968715106 2.55789195388427 4.20174546890839
1.30563832934032 3.14297792241350 0.197308132929142
3.46468993394670 4.035199530108224E-002 4.35114323982230
4.42887568153439 3.99410318242281 1.81513911361759
3.36017394107569 1.75978665231497 6.37295012058173
0.811222875841388 0.880866613824502 5.65384901708660
1.86644335958836 3.19548408469059 2.96435173300373
1.92543176864914 2.10974987038235 2.98109209734948
1.18105647348250 3.47430969641862 4.04890026747039
==================================================
Total energy (eV)
--------------------------------------------------
-100.849300599675
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.523662158394554 -0.692787547007383 0.165454957349232
-0.463100212970569 0.108041537539779 2.21200486989907
-0.910614020840868 -0.296997246200939 -0.523356403257246
-0.343469581285250 0.970942306282790 -2.13516025137401
-1.17927305647537 -0.978428267693278 6.430327015551922E-002
0.192937910051021 -0.331546239156458 -0.664774236348525
-0.479281365585321 0.308438361907717 0.462925313851353
0.665931579599604 1.23783138067467 0.385794045710335
0.463842342017078 -0.210429442021201 1.33290972367869
0.415898345818130 -1.04963793529989 -1.09200892809588
-0.214631267271809 0.730273548257900 0.174573888461716
-0.429247424505086 1.10708356874329 3.32311932674800
-0.773023633035880 -0.330561560049177 -0.618437021717788
2.53562049112830 -0.581066290816109 -3.08783841193940
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.1379073846780 2.65352014976139 -56.8474407105728
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.42185961591797 24.5915835866103 45.9957226675186
**************************************************
Configuration num. 33
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.305983506782354
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.04833613372638 -8.636831375823202E-002 -0.194611320639654
-6.304252065783263E-014 4.98040254443887 -8.785348036475683E-002
-1.765902193059522E-015 1.255322103343204E-014 6.78683078151783
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.86048644090871 1.60035429629975 6.65520959530313
4.32289357427895 1.47279878185485 4.89678838987314
1.06378288628126 4.16943075490519 1.50165754698085
3.68033467385688 3.88334638951217 3.13001433043489
1.66573645825792 0.638247275944582 1.18070104240060
4.60746354790971 2.89376864960034 4.03296914976470
1.37239842434819 3.01360195703718 0.308527587675040
3.69259105404561 0.337387360499486 3.90572580723526
4.53472300677995 4.09700636977822 1.80858412427600
3.39049667466150 1.71224854742633 6.15993764081723
0.737408986484399 0.891322137079573 5.57872358871917
1.91913237909074 3.42978455331051 2.89816608916670
1.55331064223547 2.46954004740221 2.75090296369541
1.23973698440379 3.71906953364075 3.73480085724011
==================================================
Total energy (eV)
--------------------------------------------------
-101.018712409146
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.77393018464847 -2.13214008864298 -0.512332746459563
2.19178218808367 -0.511855795051057 -2.07496003305270
1.106640974947981E-002 -1.13715167764623 -0.329095423785176
-1.16312970184502 -0.637532972920584 0.467287449929838
0.203288901194376 -0.230479719138998 -0.153019634135026
-0.853715873837946 -2.30630921315657 1.82139575746085
-1.23170374793522 3.17430153932410 0.391966125000948
-0.225198255012080 2.14861975384408 1.34154243618881
1.17607285982866 0.198706224441089 -2.96806859903334
-0.736907077759180 -4.472640561327636E-002 0.663938630244120
0.446885253421255 1.67370573469866 0.227483401415567
0.636305653213126 2.02754908514519 1.26443257106065
0.133121492697837 -2.54185799545189 -0.221777576614931
1.21007331867830 0.306615072224361 8.897654354408809E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-35.7868142407875 17.3010459026580 41.8409389588781
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.9313227951647 5.82602093574939 -2.03994901242689
**************************************************
Configuration num. 34
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.305983506782354
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.05543731319179 -5.645535717876978E-002 -0.198422388694393
-2.884524980861926E-014 4.98467302577668 -4.639059331304985E-002
-2.469838100225850E-016 9.343106899328610E-015 6.76997523991822
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.84349230918169 1.64924584268465 6.60777526974302
4.36778812838965 1.51923138889502 4.87565213101277
1.04445649307700 4.12543575025449 1.50043380279253
3.75351749741188 3.92257365070420 3.08329160629930
1.70943774864857 0.609405287166842 1.13462782697743
4.55572325580842 2.90751406416278 4.08460100610662
1.26789090093855 3.13314367679843 0.260442956153482
3.73371088594571 0.422300887752781 3.86008917295861
4.49320955041319 4.18316509915242 1.60349767780469
3.39541835453282 1.84182649672081 6.16828126051150
0.764614703947703 1.07881504514241 5.51547728842002
2.01612569112355 3.38558433542398 3.01585613449025
1.86625413182635 2.26081607619577 2.93401102431194
1.30886082221754 3.62097411651910 3.93792850069347
==================================================
Total energy (eV)
--------------------------------------------------
-101.608513643761
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.800289523599131 -8.016339397486545E-002 1.52558987796473
-1.08077063754307 -0.235563018057502 -0.445585022956289
1.46689119742798 0.260330707911734 1.18582243754761
-0.567759534566204 1.08764558844932 0.334415540437508
-0.142741794585721 0.192973147797180 -0.408114699431768
5.752601886644957E-002 0.545944641517510 -0.512011497253049
0.371123540592242 -1.09000085408607 -1.04772662409501
0.132107201549804 -4.662389439951046E-003 0.280914971128795
-0.277444986114529 -0.454648187407367 1.05127068604174
-0.270713264957251 -0.738067787350737 -0.489350805353439
1.32721860493955 -0.325307948179170 0.190145696291950
-2.63669664214395 -0.141491466375446 -0.116261334734095
0.400144627943887 1.00085280361439 -0.167130243623347
2.03522807052882 -3.517466168378204E-002 -1.38478484739880
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.6472355534802 -48.5180332797918 -43.2291661528118
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.11539292996627 22.1446804878411 32.7836590795394
**************************************************
Configuration num. 35
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.305983506782354
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.00429071040064 1.305584925707985E-002 -0.242673571759565
-2.576644969973849E-014 5.07538826457102 -2.202889822402532E-002
-1.423715588477500E-015 1.001744308822704E-014 6.75266276129928
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68589176789643 1.81294267567879 -8.184596441022489E-002
4.19336511926257 1.61277997037230 4.71521789927654
0.997026758482428 4.34545281501625 1.43203626277546
3.60767299625170 4.03532151835732 3.13880549836692
1.59287369509120 0.755853816929887 1.15606957859873
4.63653344700388 3.02227768397654 3.97741838552867
1.32731083006354 3.31947240315368 0.234620024826871
3.56040395436905 0.483845742855901 3.75496686114194
4.48680174910858 4.49065558820375 1.74403582528620
3.23316642435308 1.88452476428611 6.07187225020482
0.593246550986104 1.07298522685015 5.59188925556967
1.88092450592315 3.60360020713330 2.83617710369851
1.76566245765559 2.50918918723354 2.74906117869921
1.28612378258790 3.73896046823884 3.73940583697395
==================================================
Total energy (eV)
--------------------------------------------------
-101.081577582692
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.310804145037894 -2.33388554098815 -1.97481352690016
-1.521662035733667E-002 -0.263462181012579 1.88890239309538
0.181894933344086 0.352329399330582 1.45624763625475
1.42433774394693 1.65641205854672 -1.75883479452748
0.210112741741672 0.637982375241773 -0.106473236212566
-2.25134606358793 -0.150650142702916 -4.260344880537455E-002
-0.891382327633557 0.711968612202447 -0.681915517894336
-0.119650649580955 0.721960249022392 1.13957545398296
-1.07077698190964 -1.10962214917572 -0.149974832579611
-0.585069244109373 -0.243156517570604 -1.02848790911524
1.30428087205070 0.765738179053105 0.501643864139354
0.880523087723026 -1.29035135492647 0.725786947421419
0.160300669733136 -5.538240102583809E-002 -0.323175062909906
0.450188123339003 0.596714034145367 0.354422667396249
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.7502182891630 -20.8117518485010 0.248436339511844
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-28.2685727896402 17.5237922817628 28.3239770306444
**************************************************
Configuration num. 36
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.291099725794979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.99774365721517 -4.290604515419456E-002 -0.138767061346315
-6.719297896145714E-014 5.22991352368221 -5.466780640193832E-002
-9.842492529088236E-015 1.134819580055721E-014 6.73154207187338
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.51358041713060 1.99796892684893 4.352039611004395E-002
4.10304240050615 1.84239225148410 4.91161258002934
0.883122525664716 4.56560014589222 1.64270440287597
3.39333481099880 4.28299355501712 3.24169496498379
1.32849749343493 0.695723425380805 1.07654130347015
4.21049989082967 3.09012081353579 3.92950871798554
1.13330469052050 3.41087119084414 0.538137733269305
3.75479843818465 0.484098221754270 4.04634484806284
4.15483273138703 4.53445613208441 1.74533822367931
3.02612730426315 2.03556265907912 6.16557086113557
0.628098052522981 1.73555273548431 5.49717197627470
1.71827386924051 4.12635225366906 3.22127237256757
1.62082645341805 3.03143371706573 3.44377022469283
1.55757919998947 4.60801818577117 4.16965679847840
==================================================
Total energy (eV)
--------------------------------------------------
-100.639414360832
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.89032268480447 -3.03258928257132 -0.115267499022127
-1.66634183709664 -2.08312855713687 8.733282445991128E-002
-3.58665810440756 -1.17203660508960 1.64658337632369
5.23057473220760 2.99922276253807 -1.86089855439823
0.890504621127389 3.31259609753278 -1.10190710355213
-0.510258992135950 1.413552555313128E-002 0.151682876057424
-0.241990043806499 1.67951655824147 1.29225457192827
-0.133557852076097 0.702907281464953 0.956220372535312
1.40584381164107 -0.487235200234127 0.391873172223817
1.27830995993186 -0.148461641656596 -0.465990654948505
-0.428203823374960 -0.987766733182843 -0.570279950806691
-2.44675504500272 -1.94685193780849 -0.504041860260939
-0.591063361571966 0.493580031125229 -0.359453471914868
-1.11170917532654 0.637691827397990 0.451206023837688
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.1713613610770 -2.19104453659918 -0.310074836695329
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.93891397482922 14.2909783393313 57.9398630457580
**************************************************
Configuration num. 37
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.291099725794979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.01684049163154 -8.001490703565273E-002 -0.112886909985660
-6.704514984356913E-014 5.28049704859400 -3.538129661784357E-002
-9.660875624157570E-015 6.941133167942477E-015 6.70607087801200
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47151962541888 1.96092574026283 4.131782798752490E-002
4.08198649612089 1.73292571687259 4.89357411348055
0.761362750206092 4.62498341032817 1.70433197819802
3.39605940181862 4.33390326783494 3.29201361020058
1.23917523811945 0.833126517301062 1.20299721228353
4.14847275177467 2.99341122072925 3.95334809529588
1.07070069214138 3.44157288314754 0.684835476196716
3.66474969768976 0.472594822773792 4.05321425934424
4.02913221252056 4.69258311810142 1.79517375352344
2.99503155242527 1.84789251477634 6.10828867986508
0.512704474214523 1.43669885326116 5.63471990434567
1.62011617402440 4.22133317642015 3.23246026813353
1.51323463365026 3.23173409158678 3.79429732928981
1.28498081562743 4.93382765283081 3.95853199951154
==================================================
Total energy (eV)
--------------------------------------------------
-100.724624656066
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.91647052940816 0.318922434025679 2.32107802643033
-0.709392893213256 -1.04113917243884 1.68287601462969
-2.20892092514370 1.39899623366446 -0.168553483868107
1.30252604520495 0.814466057643966 -1.29925876692999
0.323070377541133 -0.489669508562376 0.731822931594605
-0.669404101365786 2.35141107284586 -0.904633748434983
0.640215787616215 -1.96723734213874 -2.15125856225288
0.136700582711240 -0.992633605479036 9.544699080055870E-002
2.55405349609314 -1.28100857602058 1.391450965171332E-002
-0.743821148015740 1.03907269142191 0.812948234965947
-1.46497265743508 0.340270105051944 -2.22294206940013
-0.131012199329834 -1.93469136918570 1.48629549078207
-0.738467182331244 0.743730972522625 -1.24039120073142
-0.208850099368385 0.793850267616638 0.840022368265414
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.2654654536890 -75.4506371966602 42.8859787184127
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
45.4827520038863 49.7297731573783 51.5815852279002
**************************************************
Configuration num. 38
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.291099725794979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.01158402441206 -0.120503191709435 -4.062020790729916E-002
-6.782954545968990E-014 5.32202894705851 1.365479462681841E-002
-9.970060887467584E-015 6.706176809164099E-015 6.67855601808086
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.41711532463084 2.01453158077216 0.208725464698925
4.00052973651859 1.71313651109153 5.03667200797219
0.739853667581859 4.68967190187267 1.79207037827258
3.32948391339418 4.35293564678260 3.30102966254088
1.27816354435805 0.847765384489497 1.38763336907032
4.10906802197694 3.09099391415695 4.14023338116967
1.15843245443264 3.48369676461064 0.704055079878065
3.67629856748753 0.318652269632331 4.28449002713863
4.18610676518212 4.54381581335431 1.89909262257593
2.96656465056898 1.90169839508281 6.25769891785540
0.359651387732804 1.52008320636582 5.69888389922447
1.59970186934908 4.21876974339503 3.27057798017223
1.60635707966632 3.27862441223412 3.69084260702175
1.43939963273266 4.78801921474051 4.12805884190786
==================================================
Total energy (eV)
--------------------------------------------------
-100.581165582651
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.04528860391133 -2.43601314150072 -1.43856820183020
-2.54701260315859 0.471779617629560 -1.53113647571437
1.70504126382705 -0.892511679289450 -1.33893455238658
3.89098094826101 0.750579142734997 1.74436173716319
0.161518945970584 0.865361519048373 -0.629671566247790
-1.25050062198927 -0.147193560272063 -0.701213859145962
-0.410756703317637 1.69667022365072 0.479290090300711
-0.439518869462233 -8.681888217822252E-002 -1.24507676568485
-2.56402620845432 -4.675670009920376E-002 0.354288794896050
-2.15013541970091 0.491528295562573 1.06441222971234
4.42399519961537 0.249090156071132 2.19343581530652
0.226365998754286 0.464854292707648 -0.871557374273193
-1.15284393701582 -2.97344450062687 0.341439717727600
-0.918857744978344 1.64665607687677 1.57081651107097
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
88.2112051645158 -76.6719467373862 -0.993261450097979
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.7363781333560 11.6146975592349 21.3663089740902
**************************************************
Configuration num. 39
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.291099725794979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.00682606864193 -0.145771937477926 1.820307813906031E-002
-8.340342086232792E-014 5.33231648730160 5.866530080966922E-002
-9.597684037004465E-015 7.779305448678042E-015 6.67275711496932
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35084998099904 1.96345408513648 0.299264612645651
3.95037418051045 1.80728141946575 5.12004410115337
0.818557502295843 4.58689384127985 1.87840376343568
3.39866417208769 4.40315873769403 3.47940419404870
1.38331326670390 0.825651557699618 1.43682033100986
3.96200192270444 3.05179029832685 4.28323593193466
1.33340317062130 3.45149257510136 0.783580675738422
3.68637393849270 0.452376313179565 4.22707110739647
4.16212472830635 4.42939050465421 2.01661592866002
2.78222027594998 1.71667026781276 6.19273414763645
0.394290356112804 1.74605411901444 5.68208090740505
1.52846570456950 4.18127656055439 3.46572744057385
1.56013279093398 3.19990203234310 3.73946123578459
1.19135059332919 4.59993642861811 4.42417134426583
==================================================
Total energy (eV)
--------------------------------------------------
-100.586070700399
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.16530818978533 -1.90182856507524 -2.45464387066000
-1.57885051492175 -4.91534398901708 1.29032681041914
-0.320916862967687 1.14818398119109 -0.473377511459637
-0.426631570399436 0.526475548056751 0.901253903234490
-1.46073431356941 -1.81614751446166 0.676752713336220
-0.384803504733888 4.99385499875744 -3.17766503885369
-0.819762326193261 2.61174235338684 1.28019473534833
0.445726983995849 -0.438560383778731 -0.679316214069840
0.464410381116384 -1.959763422439657E-002 -0.256663255334554
-0.189871389027040 0.621031450066088 1.38474739380676
0.847614154282215 -0.297298835979609 1.51020701739688
2.00138085748648 2.16785178350938 0.300668293285975
-0.583472729101958 -3.48012304983705 8.306772032353707E-002
-0.151526790173751 0.789868090948395 -0.389588460630552
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.7764996483056 -16.3362993444046 24.3444324808255
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.77369917299765 -31.8405884845802 29.6670298044083
**************************************************
Configuration num. 40
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.291099725794979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.01298016395674 -0.159871128501909 4.489239485183830E-002
-8.474005835822483E-014 5.33147777847177 9.602151219296867E-002
-9.537847114028519E-015 9.302885246488995E-015 6.68669162090007
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39086160652541 1.88716498137464 0.368102087914540
3.92464482672622 1.79777171549951 5.20717189975383
0.833346379616767 4.51874061585795 1.95558029595234
3.37514351129292 4.47667964302871 3.51916789575102
1.30017002461593 0.681002324127731 1.44989333374424
3.97407965592657 3.11317550268815 4.25875557155714
1.29293634247624 3.45578137030708 0.878753939623939
3.70862363500671 0.611172659565392 4.04773785154220
4.22044171653508 4.35530112741958 2.03889489332610
2.77536554480318 1.75321555975535 6.27584801306460
0.358593051047677 1.73017681111447 5.81623146772566
1.60778743155514 4.22321004356726 3.52726017577760
1.39950419221582 3.23898129344589 3.84900395264995
1.38717906913885 4.80242208860921 4.49491070517698
==================================================
Total energy (eV)
--------------------------------------------------
-101.023734166185
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.335766091546892 0.582340926013580 -0.178196280275463
0.473117213744982 -0.572567858460060 -2.73973321262951
-1.39366843340706 1.21574126654918 0.657475673067428
2.08572071468880 -0.832253080152299 -0.741690347155827
0.240527249418641 1.71664754534267 -0.726008782172952
-5.116532744851457E-002 0.721981878483424 0.967487398599470
0.582309900682072 -2.24017479201778 -1.01268765916459
0.253579502163130 -6.225561903254823E-002 0.904750409722505
-1.46335671825679 0.255599480821307 1.07134270393054
0.495752224348343 -7.398339085969151E-002 0.792546307558499
-0.342309252179832 -0.274542309449224 0.384425564220018
-3.802935300607223E-002 1.22915113293925 1.94862437810694
-0.116064971177287 -1.60803867665967 0.149420705452775
-0.394558014062596 -0.134301267345619 -1.47792115913247
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
67.9096440613031 -77.2759753423260 -16.8085298998560
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.74644547077917 -18.2842111078361 2.83076337645204
**************************************************
Configuration num. 41
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.275547531189979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.05940182628660 -0.136010156083565 0.124936964543295
-8.367500312728038E-014 5.25088018499668 0.107259353966210
-9.718276951507049E-015 1.268334029256058E-014 6.76131272096608
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49747197163013 1.86406695894013 0.350209428390959
4.11029166757421 1.82243196279918 5.36681390882077
0.773114734693326 4.35016029117376 2.03565945646802
3.47138787216624 4.34513618756543 3.78172518171337
1.18138012868442 0.586107341249032 1.33387997385313
4.16701783998401 3.34198259741474 4.75492070830333
0.992435865323093 3.35392445047520 0.664559850340165
3.55276982261089 0.686086884054806 4.24820786047433
4.23858250653022 4.10009193335191 2.31810423667883
3.04516219136545 1.74251577493538 6.63411903043531
0.499140728045232 1.53551521008495 5.66400160409490
1.66440893356982 4.05166828227396 3.63119269543245
1.36874410454025 3.11543178344275 4.16227133981203
1.17956927591188 4.88871867280981 4.29526742699503
==================================================
Total energy (eV)
--------------------------------------------------
-100.898547906029
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.27927197986470 -2.07442366405950 -2.46381807167941
-2.28780785121093 -1.12891509807445 -0.687641488473374
1.21712671482796 0.133968468948458 -2.02550551204981
-1.35355003485898 2.97706568133808 -1.36635973439052
0.201443138144881 0.969979319327916 0.280057012143635
0.397106131504525 -2.08937965322886 2.03005698816076
0.616937264517520 0.374301375082625 1.94095054349973
0.814798121534751 -2.578562041605163E-002 -2.672979761037452E-002
-1.33839003451838 0.608646803736175 1.02678124490222
0.110456106474855 0.400396590700376 -0.187548320985934
2.89903786668537 -0.211988490037984 2.15670103301541
-0.976271440304360 0.803291391498527 0.773322549434705
0.209348599638476 0.330514034417109 -0.599574736233367
0.818765214832730 -1.11847895246328 -0.854633470993984
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.609062969067693 -126.659096766619 -75.1970452378798
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.1133605830848 -43.4113099291012 -4.20364193931527
**************************************************
Configuration num. 42
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.275547531189979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.03774325957333 -0.117236631250892 0.149025989232423
-5.261956500517112E-014 5.09846199391244 0.146026846862646
-1.082243829772801E-014 -5.755545950233302E-015 6.78623845425152
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.44631615956020 1.52169154033661 0.333638265975664
4.06039498870567 1.67842009922491 5.39763861836222
0.790194325136901 4.08681757625595 2.02739008334193
3.37593782932716 4.17417353938130 3.78802499345457
1.16722287385957 0.572302830145447 1.60066891075396
4.05758456811419 3.22179047068758 4.94320383089488
1.04722537182144 3.09197680558905 0.777862799638315
3.59929712802297 0.632478882187989 4.16935533560761
4.23863795994258 3.93906134602812 2.39484727493240
3.06907248679781 1.49396664521877 6.71251036906709
0.471480590862041 1.16742909745066 5.82733126377254
1.74084043093381 3.43459801970270 3.44525922329894
2.03491798072035 2.32093252428698 3.11134258333661
1.01685396998142 3.34642743831833 4.24335190146718
==================================================
Total energy (eV)
--------------------------------------------------
-101.521561388477
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.421747200723769 2.09528402702122 -0.884525331146837
-0.152205162633124 -2.41536481298966 1.09695763315660
0.700625316921929 -0.124271709842399 -0.564726725525380
0.366233240507135 0.396326863577186 -0.130408403068877
0.338467497283213 -0.571653486826956 -7.502274523532232E-002
0.385882164512041 -0.357569090959669 0.366898788634906
0.661691355087461 -1.05392764444806 -1.07445499426470
-9.635136749459856E-002 0.333824798332485 0.326102117040696
-1.42306954952531 0.327154531275537 0.969785800531790
-1.34931616797238 -8.975019694254968E-002 -0.358004294505026
-0.134879603562512 0.830633720391408 -0.281769973221733
0.623914265544122 -1.56944735180916 -0.876897022337183
-0.553831020798891 2.09636170880238 0.783542337664801
0.210019332749622 0.106032905370451 0.700780877183657
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-38.0750518317536 -110.712329897211 -20.2565582770213
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.1139975287786 -45.2684170735379 -17.6035341251807
**************************************************
Configuration num. 43
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.275547531189979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.03908321964407 -0.108934494577760 0.148375730324055
1.248839387026852E-014 5.06625627683230 0.156495834081716
-1.153449446320510E-014 -1.368672124450393E-015 6.78655618584050
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49705172693407 1.55675593085228 0.316214276318138
4.04580852799796 1.59123555678358 5.38597582456308
0.727801237470745 4.07956283742462 2.01358647757948
3.35168943114192 4.16097061264465 3.73578484001269
1.24705207905341 0.603213557131659 1.64756288864593
4.09095730400201 3.20336666392877 4.93442344533900
1.04853708832969 3.03866926424579 0.777933965242309
3.41982094185794 0.685700194033363 4.07507861442149
4.11408615632782 3.89422099912326 2.36491371875184
3.03671900846510 1.42243418541980 6.65863339503844
0.507645008223555 1.22309007501483 5.76958611488680
1.76577061107447 3.42395006483095 3.30939216861290
1.98527649993004 2.36465545427074 2.87558467497501
1.20648585802714 2.99845123578653 4.14234210800630
==================================================
Total energy (eV)
--------------------------------------------------
-101.144676145808
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.64518820290247 8.579003295540594E-003 -0.361705179556115
2.834089933747215E-002 0.311450180935792 -0.856229536331076
-2.479951732925770E-002 0.279740081854309 -0.902361999252322
-0.281915371623373 -0.347257965695935 2.28764976311414
-0.533154155742582 -0.922376970242881 -1.28312085600991
-0.553426032906873 -0.680638970460259 -0.150341831430402
-3.669849082202996E-002 1.01205469968002 -0.592411013071023
1.02524332361355 -2.821799420401750E-002 1.25663146255812
2.46773132411018 0.587117616388625 -1.44181740283741
0.112626569161984 -7.709984227961453E-002 -0.151861170526483
-0.193359678716413 6.090919349833734E-002 0.264421729215939
-0.537489397146603 -2.56026214790491 0.848806897611085
0.381055029532251 1.60592565877140 0.454668375846528
-0.223516015009546 0.765262629933677 0.630487162889024
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.7991646245841 -126.265610474971 -19.6314133476724
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.19892336530437 -23.2854462982371 -55.8886668755334
**************************************************
Configuration num. 44
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.275547531189979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.03237636919553 -9.081447331460443E-002 0.140407043727329
3.976951443372919E-015 5.02837382883920 0.166773437314713
-1.005714427141370E-014 -4.100211112237656E-015 6.76988558694824
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.41002879523160 1.53782704161560 0.271863557863560
3.96418184757156 1.57911703806583 5.34798523176586
0.867521289502407 4.06663780460349 1.95559618192520
3.30184905446246 4.18358005412408 3.73472508163528
1.12325376564876 0.546684663898895 1.54734710579946
4.06086884662296 3.23887430939942 4.98867349044016
1.05819953008310 2.99971831155746 0.780978543199408
3.35914804519217 0.721652900317166 4.09027233687267
4.18124894153560 4.03336750389304 2.30841837975126
3.04179252237784 1.41188979141182 6.64480526992292
0.426568766277413 1.26078320043608 5.71923005779877
1.66576043127355 3.35802307615066 3.40778809701793
1.83906381084359 2.24126087500993 3.41504210710772
0.811676445298096 3.44259740478861 4.28923536873844
==================================================
Total energy (eV)
--------------------------------------------------
-100.969218927200
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.716062175118340 -0.365428275903530 -1.10171532826381
0.529221151314288 1.88466362558117 -0.282489758155836
-3.55644442971951 -3.02895888237407 1.43785502435166
1.17641551086999 -1.92073903655549 1.745269759615428E-002
1.47928817545605 2.84172467862377 -1.55842636534549
-0.960199921611148 -0.590458374726416 -0.968347782706621
0.292931673967685 0.752843943304629 -1.19775129893564
0.396595072870502 -0.226531496695841 0.185221498861164
0.372074334592122 -0.123158333237750 1.39944894119104
-2.68615903074222 -0.240109405973645 0.974608137219934
1.02804565411003 -0.519663811954116 0.480159039277015
-1.03281625749445 0.206317287277200 2.84655076887661
9.402717930110270E-003 1.04234924598141 -0.528236637959647
2.21123515280340 0.298894355597355 -1.70231281679503
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-84.2412761818777 -22.3770018078008 -36.1038334011472
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.9189165351103 0.597767960337195 -9.17833781633567
**************************************************
Configuration num. 45
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.275547531189979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.02602366866851 -3.117997676244424E-002 0.102972351085303
-2.300652884910416E-015 4.95156695336672 0.176594366484354
-9.152267260678040E-015 3.365485059584367E-015 6.73400349062424
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47797574948272 1.49047485775435 0.126564890384695
4.11278964765334 1.55585576523979 5.27520620067567
0.737509482018298 3.97080000039066 2.00774247771397
3.36665926091182 4.08591982005074 3.72643220807127
1.02481255869921 0.482994552117766 1.30857422267168
4.07066800842445 3.15822953875930 4.86005447282643
1.22085087096705 2.96983470871101 0.859069089727230
3.83042910343418 0.648756780798954 4.02619188645621
4.18717016591747 3.67835174392948 2.29995125028086
3.06538903617569 1.33036040228527 6.52792283609846
0.700147543105397 1.24074586160893 5.50653548486049
1.53970734975546 3.70793910001423 3.62688812300049
1.28297993073828 2.63574657859153 3.82611345458839
0.934292976303952 4.12211147609707 4.54019123064283
==================================================
Total energy (eV)
--------------------------------------------------
-101.407721781429
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.05291438136312 1.50687422350499 3.05842371816106
0.423026143519032 1.69358687477578 1.24007657408589
0.179700496936361 -0.790151564790013 0.417705150546404
5.875706918907614E-002 -0.673827025764980 -1.02533505038327
0.432699634678005 1.49208337075774 -0.666475678104554
-0.203692204255495 -1.55734539598331 1.22106008109664
0.735371201223070 -1.69380075944134 -1.93105651130712
-1.21625820531651 -1.15059852705067 -1.79574245770174
-2.29490564659093 0.692777692139169 1.20194421499416
0.885229586236902 -0.135759962209878 -0.568135294111948
-2.21326040656181 0.263388845165804 -0.764845656300808
-0.152241391763780 0.106436304196373 1.64244964680644
0.974148881541367 0.263322048547131 -0.311728527175635
1.33773592861709 -1.016735146445049E-002 -1.71808158122080
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.3830653362965 8.75695680459849 11.3482084867370
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.47317905942889 -32.1832200570082 44.2389761416419
**************************************************
Configuration num. 46
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.269815796886913
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.00830755823424 5.430452689225759E-002 0.121588169968191
3.678087391092127E-014 4.85559972375930 0.183244652012334
-1.450880875850457E-014 1.478889972044197E-014 6.74603459678417
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.62839907022515 1.52194643565468 0.238569184296721
4.19692333781009 1.74241778997009 5.33151197156171
0.725623753384727 3.88556272463329 2.03094787931050
3.28641298175993 4.15728475622234 3.83625092602174
0.879323250894150 0.515723999189332 1.17422545477487
3.91464066852628 3.39515681277226 5.11980236280188
1.32057712639192 3.00064057060104 0.798775112500108
3.59185056073878 0.930222972770830 3.96476429968610
4.07408427248537 3.71046244031168 2.39992127608388
3.17307346202391 1.22822036998883 6.54912853536455
0.705430653279426 1.37853631060840 5.59383343825790
1.56806184353708 3.84142543903762 3.71751221794614
1.09125378775974 2.88011353714886 4.18920438267578
1.06614283146116 4.68782275263470 4.22236068026145
==================================================
Total energy (eV)
--------------------------------------------------
-101.229897052588
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.107771083572034 0.473901671720397 -1.61614014127823
-2.97981739312650 2.221933299387959E-002 -0.432278522542650
-0.802732043141062 0.606720140070085 4.931900557408632E-002
2.04684840778623 0.953760312781506 -1.07045565936858
-7.136214724330908E-002 -0.942515446486169 1.87837031782960
0.850466554836661 -2.25562571688345 0.722331204801150
0.263103637297972 -0.123755711450815 0.420245392624612
0.913300013449486 0.153695991002879 0.780845673547073
0.876489107145856 0.400195068208574 0.900213552390565
-8.929618593536051E-002 0.548288597609348 0.182071911916321
0.467337940268567 0.143437703170328 -0.483969403677776
-3.26653972900001 -1.38628397334167 -0.802119917273826
1.58438205744671 1.61024058815265 -0.610796360967048
7.620656300113510E-002 -0.204495491830130 8.278167219010964E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.6589543855787 -20.4603843376411 -26.8790715222680
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.5655859025987 -44.1050930652007 4.79027977620610
**************************************************
Configuration num. 47
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.269815796886913
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.02070744623890 4.861984845722479E-002 0.128489893413968
3.495038920847605E-014 4.83579786538706 0.146943145681670
-6.430211990713980E-015 2.641561483160625E-014 6.76053134724231
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48550682171715 1.69341362198265 0.120261177449872
4.09949659055059 1.79057103426378 5.31102046839753
0.889186539461731 4.07418521920848 1.94655433189102
3.39860249194226 4.25366500986714 3.67403687927743
0.965522486781687 0.683615891202957 1.21736030332097
3.99004373287196 3.42222175331444 5.06740924574202
1.34458778852270 3.17297515034450 0.666631291181114
3.65037751038853 0.967498942959721 3.94344260312834
4.25913276131646 3.75308282172140 2.46468090883080
3.10317239209329 1.34306459296312 6.58684950010554
0.665451498572160 1.47421480535118 5.44733220808783
1.59205848633027 3.79446497802841 3.57572921186279
1.28957248063522 2.80948022912315 3.94125631314344
1.27742947949872 4.59178470127988 4.38015869855285
==================================================
Total energy (eV)
--------------------------------------------------
-101.303966208064
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.04384240285699 -0.681716449445974 -1.80083661189221
-1.55444034474553 0.770913225575358 -0.176266630345702
-2.80411412196144 -2.16088350722604 0.906636807934479
-0.658324615646253 -1.73269388309720 3.14390925693292
-0.240656791431960 1.59372855064569 0.469889118207801
-0.658688094270913 -0.561396145925125 -0.615605897678629
-0.170347352980991 0.609834457261635 0.469367202801044
0.145360658247771 0.894170440427012 0.405653214196695
2.07592218531050 0.150526356054847 -2.85723952158528
-0.255823914995755 0.547688634115089 -0.820025291468374
0.298021325421912 -0.324830416535560 1.23009903912948
1.47305435166955 2.15473451787913 1.16008278561634
0.483126668441016 2.712869257120677E-002 -3.230948817199526E-002
-0.184068152162050 -1.29258681836662 -1.48491859072034
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.0391437037253 45.1565610457424 -12.2651092148240
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.0731899723213 -27.9148946997833 2.78913379311482
**************************************************
Configuration num. 48
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.269815796886913
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.04152989284135 1.520969848854566E-002 0.160204173436314
8.656952495833383E-014 4.84634685381892 0.145670815835250
-3.314329967849264E-015 2.804548335742149E-014 6.73892423768887
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.44578143507946 1.66354691597080 0.147307795004184
4.09141950187553 1.71627659029281 5.39421530837338
0.780523158614422 4.01616261184830 1.88086406676880
3.51470405282751 4.24921797576349 3.66559970433419
0.742662092677366 0.893985564476165 1.30094320987609
3.98860442023587 3.21351276264670 4.92940589491742
1.25857994943171 3.32819730998078 0.441055139853337
3.65954870205678 0.917937178567333 4.03048500195349
4.23928528227982 3.77938875629635 2.29785927936616
3.01117799187587 1.26815901006342 6.55047953843882
0.672871926839045 1.47054137626658 5.40854101648299
1.72842505844060 3.79815032322345 3.48279366275506
1.57937724038621 2.72775952630078 3.78892216850817
1.29988724023901 4.68294822695435 4.29427010140445
==================================================
Total energy (eV)
--------------------------------------------------
-100.802602464508
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.01481054891826 2.31050815550864 -2.56725262049581
-9.109440138504006E-002 -0.725258443104398 -0.882700869534301
0.980914257607327 2.09595343295187 -0.827337318851408
-1.59744568413096 -2.44212091269452 1.56613475951605
-6.549888149855679E-002 -2.77608343817118 2.06713777336416
-0.467915634477132 2.95696923960391 -0.619303295734934
0.183151593715073 -1.14005371795704 1.12015025680966
0.393707126039291 -0.382320603693537 -0.428862260061908
0.273272520322441 -1.166671894616322E-002 -0.322792935472836
0.344642925639659 0.440171642939561 0.392997268136692
-0.419578603088579 -0.717587906270382 1.57376473999364
-1.02874718514064 2.11098324308762 0.644428278061537
-3.921180074102758E-002 0.984293238543376 0.187203261483101
0.512894253955616 -2.70765805538670 -1.90091320449483
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.722797851795511 -43.7580515708102 -35.0248029092246
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.1100948992328 -27.7309838663002 -11.8673586163485
**************************************************
Configuration num. 49
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.269815796886913
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.08988019762345 -7.491303204290406E-002 0.247289427974544
7.759898629240029E-014 4.87356294728373 0.141622959854860
-4.034337520058973E-016 3.839267670432113E-014 6.71965228206548
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58321934366504 1.57357516845098 6.81633305171770
4.14851275349248 1.52060878663641 5.24078958556053
0.836446863283039 3.99837267211108 1.80203184471572
3.48457268842266 4.02388224355095 3.73218240568610
0.795789505964615 0.770691582591559 1.15737823921787
4.01803151386596 3.10056033764660 5.00265172648825
1.52642141695450 3.11774844863274 0.651113139465223
3.60257942491340 0.803628412877816 3.89561964068052
4.28936669234846 3.56083359952043 2.36307955708817
3.17102318355367 1.22084996951927 6.46136119465610
0.685359592418377 1.27235141195565 5.37272643354801
1.65693750350410 3.93926707222401 3.40447215445767
1.34825490632150 2.96885290733128 3.93278080086691
1.40408156470762 4.72219683408950 4.14269369323246
==================================================
Total energy (eV)
--------------------------------------------------
-101.144804501052
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.739392671590216 1.15488919690731 -3.09018449859202
2.07110780895474 -1.042747623302526E-002 0.134763483431323
-1.85211613320133 1.80340031257038 0.621626322406044
-0.625469950003802 8.816224893556078E-002 -1.25179980508390
-0.435760116271848 -3.46790090876459 2.40747170512763
-0.304982086946546 2.04272928419084 -0.761849789448845
-1.449826870275391E-002 -0.259225283892284 -0.955915468210197
1.14190454642502 -1.37953163506082 7.711420358462338E-002
1.49708502722671 0.541298653197713 -0.220925843259559
-2.02413187247804 -0.570340323781137 1.62174810046591
-0.673263509249759 0.852855340072401 0.642813870548560
0.970803711321514 -1.72007167529708 1.97089528615422
0.181963943169605 0.899021289786309 -0.761004319113506
-0.678250900483718 2.185172517301542E-002 -0.436514662718463
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-82.1631678897079 -8.67361153167736 8.59436822785065
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
28.0306846009255 -27.0185909033630 -49.8626601883999
**************************************************
Configuration num. 50
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.269815796886913
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.07416459322620 -0.379218345288451 0.265221438261179
7.686506504124039E-014 4.95185167625185 0.167389296631136
4.004904580727036E-015 4.025505154016881E-014 6.86537023807489
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.28087343499183 1.48269663103396 0.268761289908807
3.99142098074228 1.29644661130950 5.57759677267985
0.871852364869938 3.92233401952159 1.98234690725260
3.59867177050534 3.78224803755988 3.74959559294421
0.759722346579959 0.665178783996683 1.53791903231518
3.94400495171327 2.86082764382349 5.04855563560647
1.59496681361381 3.11131933383359 0.707748899408133
4.01352897917505 0.433912910162307 4.06442474155328
4.36936013824652 3.27636046047892 2.33070883750676
2.80758216599805 0.962828169647510 6.75653554809226
0.373311321916043 1.42174300051919 5.80982712670680
1.70162247638267 3.81657282953227 3.59318133488922
1.27409280740604 3.02210071577573 4.36468188095162
1.59349363622292 -7.792556069942430E-002 3.92351545624851
==================================================
Total energy (eV)
--------------------------------------------------
-100.448760873941
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.52807330983543 1.95868316562644 0.757193037895378
-3.11587425473453 -0.307290316809107 -2.68130678486986
1.33769399486374 1.27197625750931 -1.08996460856601
-1.08874070168657 1.30560695639432 -1.082377934943560E-002
0.666838360830808 -1.08185078781293 -0.390600220714163
-9.651407724604431E-002 -0.815696926208325 0.686541896024529
-1.58206281664660 -0.774006941219063 0.609892356049202
-0.850854345797807 -0.888873856537152 1.31964288884690
-2.00887344338301 -0.301600095484906 1.63175522116532
1.34100169854004 0.235994162119570 -2.00429327357454
1.71678781470362 -0.527896233697212 1.18909247104348
0.751326037225294 0.142918719233128 2.38260985364897
0.812232564719192 1.52099555882103 -1.69109647123478
-0.378122691165382 -1.73457567681177 -0.711423201360801
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.85135562740175 -125.990650133876 -97.6613384082419
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.0300115580114 -54.1550949931662 49.0004121520003
**************************************************
Configuration num. 51
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.262560921476314
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.03420114579344 -0.340993181908896 0.309479235338375
7.651373248319272E-014 5.02889934422446 0.134699848279010
-4.591496110851106E-016 3.102126822854189E-014 6.93605986177278
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61380416730180 1.39239084231963 0.254028349186161
4.21032624597564 1.29209255542884 5.53607950773709
0.951880288961954 3.91127405920130 1.87729932490297
3.55845250499283 3.88142690092137 3.87264300236305
1.07011687639210 0.542733327991360 1.42382334838499
3.94971957182702 2.88873751306349 5.17263713282905
1.52539110220138 2.99707437169426 0.532059145071213
4.04572059164789 0.323756064316447 4.21958416368340
4.37268088132807 3.32264494568920 2.52999315600156
3.09299410806035 0.996402203887512 6.79612367377972
0.616308206839386 1.35795134475776 5.87426021562813
1.80167357765605 3.68997158942663 3.49177613285657
1.51340733655360 2.73701716154997 3.78275826206283
1.22491560085186 4.18606362546023 4.12921962952777
==================================================
Total energy (eV)
--------------------------------------------------
-100.989788216653
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.561681065769286 2.47682804106799 -2.71740971564091
-1.38661087049669 0.622305617572416 1.33173024773048
0.305706846488645 0.239919148112317 -1.18982141991249
0.651479883934126 -1.58974509381400 0.140728343578292
-0.873812450797364 -2.81050364755272 1.93516498163896
0.205515328910917 -0.656655511483223 -0.678157551165615
-0.868662644109758 2.12002439717724 2.91217988636528
-0.237416534026926 0.798747506781496 0.294953259002560
0.602491969467994 0.417990522872630 -6.514421619758444E-003
2.14566306631314 -0.577050494372177 -1.81950614576669
0.315228441080411 -0.699869989212216 -0.509344726379434
2.20701404782703 -0.624909530993688 -3.18920065407902
-0.128144213621147 -2.67341267670590 0.502918555981670
-2.40634925026195 2.96621911873600 2.99368112104925
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.85882111575599 -24.9692317451413 -43.6808618953187
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.8248386277408 -25.6258516830491 -18.1435679552876
**************************************************
Configuration num. 52
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.262560921476314
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.01819215690144 -0.307759798355903 0.323491856712073
7.334874703112737E-014 5.05163505989940 0.134559382529459
3.278874802447392E-016 3.602042426020794E-014 6.95011958129950
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64805445117398 1.53311740760850 0.272347455919042
4.23674956227624 1.34463265770029 5.60044040434047
0.972870065060152 4.05006437076072 1.98623543020069
3.56424173863913 3.94378016907740 3.94169454515115
1.11189844169489 0.617608413092743 1.46015256136929
4.02314169918734 2.98678584952975 5.22816683555916
1.49776299315636 3.08897095155360 0.740604964271337
3.93874896459419 0.460550929970735 4.27160004487846
4.42138501524216 3.50305672908051 2.62505643140005
3.17641205900980 0.963691442593774 6.83755881082745
0.743724175702031 1.37408714211970 5.81238511111181
1.81007955434192 3.71595705679356 3.56910069056934
1.65337648430653 2.52364121275299 3.72654386503851
1.10506020617826 4.52449875777151 4.14153348205920
==================================================
Total energy (eV)
--------------------------------------------------
-101.266563363592
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.455262076403143 0.193784584248942 -1.78431861877202
-0.540852031724848 1.44383876385844 0.750353766398863
1.10904672344185 0.236065797546468 -1.01957293965151
0.255027137934799 0.148400631232581 1.03652537693334
-0.274636093316591 -1.44677991111451 0.688213828850959
-2.098875014256829E-002 -1.30843929820700 -6.352291621384369E-002
-5.123883543061688E-002 0.302949468224683 0.267539688308464
-7.367950819310262E-002 -0.732590828238717 -0.340736414430267
-0.488364017718551 -1.247115344148090E-002 -0.351050453254811
-0.425811108842547 1.07889235076593 -0.449063471294042
4.443565418323094E-002 5.173505338185317E-002 0.526030694613811
-1.41851155709630 -0.320702822585664 0.752120250378459
-0.241752445086757 2.68305462245593 0.190025523143569
1.65450962611793 -2.30399782054689 -0.202519323447728
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.7227187551010 -150.813329649839 -51.2569177474262
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
50.7807162753190 -20.6536112215431 -16.6254449393715
**************************************************
Configuration num. 53
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.262560921476314
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93046131590532 -0.268445531892862 0.340937831536159
7.119663782443281E-014 5.07561907124644 0.194933242880974
2.256667218309777E-016 5.076648274519169E-014 6.99369933822286
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58211445456404 1.57217072351717 0.351727192696005
4.13826771123830 1.34317169138979 5.72123611403096
0.921376819118501 4.07699900674670 2.03430606693217
3.47528024233435 3.89921247410515 4.02793585321723
1.12744204103407 0.487544220659109 1.41837144005238
4.18852058008606 2.89027065629334 5.09540397219694
1.39067557586939 3.10985047810814 0.862494951840628
3.82524098228756 0.350651629579559 4.41271260266919
4.14290320377109 3.77890093601590 2.49569643545010
3.18927190842653 1.39201794669553 7.02274926652948
0.818415329940963 1.23046014003399 5.93559389037730
1.71089281717285 3.53016494289695 3.64228132782160
1.32876628288688 2.58816623245267 3.88581770093044
1.18403734807647 4.28944401817018 4.01760506719452
==================================================
Total energy (eV)
--------------------------------------------------
-100.544929573718
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.564246290185606 0.861026095972378 -1.07417904910404
2.13626577417243 0.235591839090505 -0.909777592226638
-1.48349835251150 -2.25397823373574 0.938998671025683
-0.120103105256663 1.315457992392760E-002 -1.26538852974209
0.840406148987310 2.22490928338682 0.454604219958852
-0.641409597084901 -1.21865216963100 0.648136808874242
0.100958164271732 -1.60750586141224 -1.63519156451392
-0.275853920679319 0.238572339279869 1.13506324271251
1.71777882014736 -0.347431613017246 1.30126721505076
-0.305912112016125 -0.529011196832067 -7.401534264018519E-002
-2.29078081908399 0.753756557589315 -0.772979942914966
2.53369510235844 0.135873718295955 -2.73288120541241
-0.425933086643067 -1.38943523207698 0.628437762620729
-2.33540975842537 2.88165807475766 3.35529765347719
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-38.3949047596839 -6.11464538612663 -26.3676555219085
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.4065632239476 -18.3293821299040 -82.6604000598281
**************************************************
Configuration num. 54
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.262560921476314
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.95089684815848 4.745072896769473E-002 3.240885044700843E-002
3.925319238501493E-013 4.79650763958621 0.257720319049113
-1.425027718128970E-015 7.205614105469730E-014 7.22415290238251
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47703540671034 1.61396911189738 0.310909089551597
4.06243462523149 1.48924017824602 5.85698892807132
1.09522489473458 3.89969037075047 2.12490394388835
3.53322866990247 3.96536732371773 3.99458866314115
1.21059639366057 0.769499977468124 1.71652630070475
4.09754793111161 3.02313632396050 5.25542677841979
1.19080209973273 3.22198361281243 0.669880032186615
3.49244451694112 0.620779122934736 4.50660223176950
4.46407135247115 3.74099067904849 2.67510727901283
3.02646276518831 1.39747587084887 7.07004540039874
0.582643897223734 1.09146273183278 6.27444845592063
1.97848211567123 3.12296774014486 3.60415611314228
2.51094282155599 2.10182644469508 3.34988751533097
1.37625660419676 3.27911011424597 4.56708743848388
==================================================
Total energy (eV)
--------------------------------------------------
-100.949135311117
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.518611383358186 0.172279359957660 0.678546436636836
-1.96740742386535 1.15610225561558 -3.78630406767000
-1.72213019080668 0.227161437737472 2.74196518392443
0.764223322431524 -0.982676431225115 1.44541534553400
0.538265306527123 -0.427656424366233 -1.19071233677970
0.393855226841726 -0.461575323143285 0.581647734268865
0.637379998219305 -1.55096359573512 -1.03154276887169
0.766361225497432 0.402262729675028 0.656751943889626
0.151182052049149 0.859481186238387 -0.422711695605923
-0.588377674172850 -0.118042425274646 0.924796773206621
1.26832805581789 -0.419010987957440 0.922733861707514
0.490455094764771 0.527342075208818 -0.968253159807722
-1.63551895570437 1.54765383205145 0.802224510730149
0.399456333904051 -0.926041763504158 -1.35014715314470
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.9708587244111 -58.4858008042911 -95.2693206345895
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.83924493790503 -25.3610145340460 16.9582191913709
**************************************************
Configuration num. 55
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.262560921476314
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.04934819398917 -6.645230101260979E-002 -5.352765038983081E-003
3.908878690198762E-013 4.80270012100796 0.161295868073742
-2.781327051051794E-015 7.211790641711631E-014 7.22725200833508
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.41322227808795 1.59570831823999 0.367261493863048
3.95315643545098 1.52875093857478 5.74394888345722
0.901416530979691 3.90667822103614 2.12211446000045
3.57957044363823 3.84732194834252 3.93805510162454
1.18593195316765 0.696367720302303 1.69476831894078
4.30773036484444 2.95663736148434 5.12414384694897
1.08071697064208 3.23400616816636 0.681989841703933
3.66413922781320 0.508442221739573 4.46422893185014
4.36841528612454 3.97707693789478 2.55613539036324
2.89360489128829 1.53305308220319 6.88979173936970
0.416200640461803 1.24381559047508 6.42021194285246
1.96486877666867 3.11884512120322 3.35212318662047
2.02666575984458 1.97300264386284 3.03636044331728
1.31279985369444 2.81568630850693 4.26569943282832
==================================================
Total energy (eV)
--------------------------------------------------
-100.922211274069
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-5.902417840398879E-002 1.83202270338261 -0.538110273127793
3.17998240079597 -1.86582700005202 -0.981038576549201
-0.735086108631460 0.942426372000114 0.403241530057787
-0.814524186004508 -0.411438177505265 0.604489823531630
1.12738637676549 0.912567632654470 -0.275139824053281
-0.691036984601591 0.779859314327449 -0.939064734351525
0.581948019571585 -2.21611936058039 -0.639324854119170
-0.634004333502717 1.35443678780793 1.10600067978073
1.10020446020644 -0.800442517134634 -0.810584481165956
-1.39712455345342 -0.197859153980802 1.78652716200806
-2.16169498067180 -0.975125398718007 -1.34531684897923
-0.835733907356187 -2.66739658666581 2.34598327785155
0.663415285701557 2.20956646840281 0.121669546386021
0.668634813900139 1.09514416867861 -0.836546101505539
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.1276619939793 -2.60278163320632 -15.0453788909126
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.15010051641468 -15.2996521106340 -21.6025280948049
**************************************************
Configuration num. 56
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.243587092410719
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.19629511274369 8.318098435667813E-002 -0.228427958716842
-2.845152823201718E-013 4.88134829334063 -8.611628462306781E-002
-8.639077781472720E-014 1.219185558774603E-013 6.61653727375084
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65680113954142 1.70608304574584 0.144019168952661
4.37661721841539 1.63781552375215 5.02099052269689
0.927176697039166 4.15395210386794 1.73857836454295
3.74152304841859 4.02058163481823 3.34846636279690
1.17372907683378 0.807230772264821 1.42315562537013
4.39808172639066 3.21493194924320 4.62563649890400
1.56116915616492 3.26383410245418 0.515746756156637
3.96523590122970 0.741670614471931 3.62849312939404
4.59797704245877 3.81165000344539 1.86730280310834
3.24618558221704 1.27684074316219 6.33847032871042
0.650744981628854 1.16265029010817 5.55254807934255
1.86814933953364 3.41619392685159 3.20102482391180
2.06947653417115 2.40320062146008 2.80466496039253
1.42092975885740 3.48404628876593 4.09635311123897
==================================================
Total energy (eV)
--------------------------------------------------
-100.779098095699
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.82824007369648 -1.64392689535711 -0.605785039493353
-4.53506276232124 -0.851769623964544 -0.405994134210987
0.715047934934994 -1.44343372933928 1.69283583887679
-1.24147109034814 -0.398817339791886 -1.91142798953019
0.209573086644218 0.784821525836186 4.158469662469777E-002
-0.343070299949714 0.149808731258555 -0.106464225928381
-0.404788594459891 -0.123072208858689 -1.06780249756911
-3.600673941250475E-004 1.30758802518290 2.06218583081171
-1.54153314284276 -2.443740981185484E-002 1.00949316939721
0.228499828432146 1.17155254686185 -1.77996265503516
2.75915983180127 -0.136372142251285 1.30278954120253
4.29726412393668 1.24662405766429 -4.29291856688889
-0.482736775049615 -5.890709911484783E-002 0.685748270849018
-1.60703578903141 2.656413561244376E-002 3.37578231662609
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-76.7667265671467 -2.27769586946449 -34.4164780564979
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-33.4022550058286 2.47458443088811 66.1181727406697
**************************************************
Configuration num. 57
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.243587092410719
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.24943440525588 -1.503470511359845E-003 -0.155465378634524
-1.498901695451386E-013 5.00909787323998 0.112359922715236
-9.072487574676935E-014 1.295843910236391E-013 6.60889056025127
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25270982221939 1.42661475849533 0.290718978179065
3.93993365619320 1.57612505472018 5.07373209661474
0.753089915202189 3.99025827504081 1.92467561333182
3.50598688240495 4.11906936216408 3.45142033769212
1.28678922751194 0.535629479170783 1.59681699693311
4.19560434502658 3.24967292792573 4.73353479734486
1.12271702349824 3.04000580549393 0.686056629112767
3.60883467542238 0.805438753517502 3.65459761958399
4.31043075153872 3.84488213344762 2.09180458803040
2.52107224051388 1.50257770486403 5.96511610218630
5.10390632427126 0.827055113481940 6.03397602131674
1.75913179049677 3.29742553042266 3.42656451367092
1.88799801808930 2.21604418397872 3.23563396611827
1.36029373677021 3.35270455906750 4.38810575520381
==================================================
Total energy (eV)
--------------------------------------------------
-100.807123190415
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.46267396845332 2.17429664722612 -1.07670507435695
-0.830963131506392 1.30082951711471 0.790747838438206
-0.748126333846364 -0.985863912566404 2.64587866143541
-1.14951974408330 -0.412236642535661 1.71515910674484
0.141723972783105 -1.46421513538061 1.16090055187859
1.068820215987315E-003 -1.76967214791470 0.127114618727052
-0.416836604582885 -0.693894787766246 -0.605601395377266
0.542383556807292 -1.82649546457057 0.538375367630666
2.12197930697137 0.492065940462769 -1.26226052663930
1.78516740970639 -0.783419156311617 -1.11698785995401
-0.164074320114147 1.74284136131236 -1.37019691880514
0.967248480004360 1.29051084374714 -3.09657361416161
0.203359964500520 0.319919218963279 -0.174739466697734
-0.995144053448458 0.607091980251262 1.72631807946600
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-110.728439979554 -133.174635093388 9.79266916125032
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-35.3689794190874 17.1098071874652 -16.1328009131283
**************************************************
Configuration num. 58
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.243587092410719
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.13581307307679 0.210413960134606 0.367226500355217
-1.869511216362617E-013 4.96905262151984 -0.142473436446776
-1.181025878192642E-013 9.159075332576665E-014 6.66840159418263
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.849595299686656 1.65064045098711 0.176409730847397
3.47856201622442 1.69837818980691 5.35853361106575
5.12327465404149 4.37188822515032 2.18706284060927
2.74772032703243 4.18066419491519 3.54168413033534
0.441826836013391 0.645878406077248 1.46622995710657
3.27801651666789 3.33262051481548 4.79919056941465
0.670464110775248 3.11245889776721 0.766975112399014
3.13919250280647 0.827291313088393 3.99440531416338
3.51214626727883 4.10813266719233 2.13210330025199
2.49108072389436 1.40565914563701 6.72088019168065
5.02936265454214 1.54325355824991 5.87229363301320
0.912485237052094 3.74825758872521 3.52178061132643
0.769717558554196 2.68692937137610 3.56690842619837
0.633823687106821 4.01240463400548 4.49197902575692
==================================================
Total energy (eV)
--------------------------------------------------
-100.831044414777
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.198353141869737 -1.76897849385011 1.53742181044297
-0.951330831754726 1.70134886723487 -0.185321182647507
1.72639429035771 -0.551993359880812 1.20036687205859
-2.05349619785539 0.819057935798831 0.476562790899616
1.183568677973679E-003 1.33455424106089 -1.35157515621540
0.959386766747372 -2.61770966597808 1.78246225121240
-0.314830057025841 0.715025784676874 -0.494167315986902
-0.220478341997600 3.547149688725740E-002 1.75320574679028
0.530370266057383 -0.880430448691969 -0.794949173405733
0.110988954663917 0.296746381082647 -2.62278645947713
0.602041221204996 0.140203210582316 0.771869222052063
0.537531787800572 0.727265588966543 -3.37183814784920
0.435508511147917 -1.17484887606333 -0.225668250744601
-1.16633230247230 1.20052600573974 1.51796729526475
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-69.1357314493080 -22.4860211111184 -68.8598863686036
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-36.3676057799337 39.0538997243198 -62.6779927954371
**************************************************
Configuration num. 59
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.243587092410719
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.17130126727807 -0.159368722259442 -0.100725302301341
-3.671768030231759E-013 4.87204020416617 -0.166249829459660
-1.218816218354465E-013 9.848030301756998E-014 6.74879285277513
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.634294405425415 1.14961393639016 0.250666773257228
3.16994950785278 1.15658643152310 5.26981664742747
3.030767845456738E-002 3.63709388947068 1.78981284662345
2.73388692807568 3.56422581389735 3.50763916866097
0.263823470015230 0.399200520108820 1.66402201910815
3.23074622280296 2.75084673383831 4.92050647866243
0.403675497065614 2.73840489891269 0.472815877639796
2.95361200705987 0.383341062245267 3.83424783225514
3.67602294147855 3.22627346495209 2.10504106541369
2.13464761781159 0.779390368971792 6.44953979704520
4.65516126848146 0.795663999274114 5.80052746083583
0.833111097526320 3.13604249746182 3.41675315550956
0.722274493437660 2.04016572175264 3.69578438174074
0.350853809075325 3.65812777826461 4.06910604046411
==================================================
Total energy (eV)
--------------------------------------------------
-100.920347017357
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.303956435970400 0.269474849098847 0.283495935589632
1.23230683828540 0.400030730405603 -0.517918938696218
0.949702401897534 -2.045490413271073E-002 0.913786934180148
-0.373999440676333 1.000282542314138E-002 -0.436104517577864
0.514618814527607 -1.11710810562975 -0.647700776454162
-0.391597159774116 1.01371914797156 -1.35306782612330
0.829116930138365 1.39438755937058 0.933548100026625
-0.410462419116573 -1.66056556319398 0.718180292229125
-3.25346996387324 0.124627613678348 1.62962989305242
-1.13368457377217 2.471554513380241E-002 0.323966922786595
-4.118935465307744E-002 -1.51771818372095 -0.793172937936134
5.16177018280342 -3.49786678429878 -4.91309694850409
1.184964328141925E-002 1.06035208403767 -0.685063077632391
-2.75168969408972 3.51284856260916 4.54398827314709
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.6031449983390 -33.6413782964272 -36.8769875720296
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.22501472036978 58.4331233295945 26.3989843398990
**************************************************
Configuration num. 60
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.243587092410719
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.22226508601940 -0.116374046008098 0.114926472901579
-3.633216343136018E-013 4.74355046617886 -0.223036740496337
-1.246839833474143E-013 9.205048985536280E-014 6.89191867221618
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.653182347928747 1.20685419386652 0.377736339771133
3.23927555625702 1.29221877950597 5.73188470924460
0.114329896662355 3.62880456165645 1.98103072132338
2.83499254241100 3.45875332981402 3.86658025575149
0.210479354802996 0.449995899092801 1.76508717771017
3.38428643854866 2.78843263521821 5.31241819304706
0.526846743393231 2.83306486936434 0.679568134696973
2.84575460610383 0.318806689156119 4.44833841129464
3.76255086050005 3.29029412381835 2.53117328386349
2.15409949603418 0.971163199003594 6.88605255672748
4.69590174429973 0.658834864922953 6.30050857225252
0.992127090210191 3.20908927369223 3.73891139151328
0.762425444488321 2.04818566362958 3.73754822982823
0.575617565546766 3.84710193382928 4.40738158910224
==================================================
Total energy (eV)
--------------------------------------------------
-100.949044795069
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.09046724641036 0.479545603920689 0.618111776035176
1.72750832618726 -4.16703725359086 9.300737017999991E-002
1.473144632099147E-003 0.823121937561791 3.34161657423171
-0.821505804780943 1.23726655970032 0.248174939385426
0.775959969792638 0.600632872194164 -3.454145695271347E-002
-6.219743869185991E-002 1.59824191866706 -1.42362951397919
0.307390190627407 -1.46345079736068 -1.05292143965003
0.560481562578387 1.42890393580960 0.463583439271311
-0.617368700402181 -0.739457826733051 0.243869569057396
0.978777829403640 -0.312180122604757 -0.230197757435207
0.205535075341681 1.08038842155990 -0.131098216394643
1.62769088138242 -4.20421459150788 -5.32201049387723
1.688514024689339E-002 2.13009794467034 0.643425765028308
-1.64871896734021 1.51278431516431 2.54361951428624
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.9612353978480 30.9706557142828 -37.2641835491138
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.94648468751647 26.5914047710806 -52.2128633689556
**************************************************
Configuration num. 61
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.226580671039467
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.14842112281303 -0.130221495349738 0.243254173102236
-3.751393383398794E-013 4.84087403859011 -0.104710558970600
-1.321572427156807E-013 9.680764092216593E-014 6.93467371466798
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.613673357362057 1.26104967196508 0.341338467713032
3.31590836409052 1.23691020958572 5.78155915504921
8.704166207317328E-002 3.66695323691442 1.97155183104813
2.73593296277024 3.51297942079622 3.96488082074455
0.258808298500148 0.428287519940109 1.69559930735311
3.15820092061759 2.78597742407103 5.36051743246437
0.615836065080735 2.84188263383431 0.735837341805448
2.89192029728138 0.308149507239139 4.47414222025391
3.68230498640007 3.08969376928077 2.73712004673610
2.26856688396955 0.958799447709115 9.587171396413877E-002
4.88020751998414 0.918912666616517 6.14892919140382
1.00224682499362 3.36857634087490 3.44952026544529
0.404256151912916 2.54092119883322 4.06464899661745
0.795943383061362 4.15498446911355 4.02463375571167
==================================================
Total energy (eV)
--------------------------------------------------
-100.893212326607
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.52725641978294 -4.679538926821542E-002 0.120042122065044
-1.43583433811648 -1.41827121377576 -0.483707588490369
-1.44179502963624 0.855270023766695 1.46934799845049
-0.145049783352137 1.43991495995596 -0.249993157410257
-0.862038899541002 -0.339039595986263 -0.674913536373986
0.167088128645294 3.632934945239985E-002 5.751746355824727E-002
-0.437100060115405 -0.813327400151136 -1.66484823081031
0.516201690611645 -0.238329904902956 0.319878959477230
1.62686352576456 0.621007936151697 -1.68394079896608
-0.752349042948951 -8.340487690351669E-002 -0.620034464248279
0.148554451785680 -0.242799063696415 1.00481398273287
0.373773929413039 -4.85780727782630 1.15795474177762
1.49285328500297 1.16662718307560 -1.35013582670245
-1.73910342213756 3.91455228237311 2.59493796255298
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-59.1430579806676 12.0010593901587 1.19962823669378
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-33.2077297317841 29.6720845442886 -1.49487929077932
**************************************************
Configuration num. 62
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.226580671039467
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.94888821616020 0.107711965731488 8.076911813654307E-002
-5.441775853652621E-013 4.83047620027970 1.674974422614479E-002
-1.322137325108396E-013 7.884943851368902E-014 7.09751657279914
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.37807702868341 1.29136160181581 1.23779507221569
3.92862477913237 1.40152320576153 6.65657626312133
0.636560846641451 3.58600740925676 3.02693197437906
3.25265416720692 3.73279778645717 4.87907019312112
1.12532033395318 0.270551820700367 2.49721454643148
3.82764767201539 2.95399765751644 6.23552893329316
0.945531186887335 2.80006521464491 1.60200565690489
3.45401220601618 0.480659245115425 5.41731146690739
3.98430859748484 3.62711547604853 3.45047315711038
3.03786559091842 1.25843626360987 0.937557519176253
0.673600080031873 0.909285359793617 6.91018621412540
1.47198884167958 3.50829230593898 4.67356350873469
0.918867622500269 2.61648526642594 5.32336976965202
1.22876580067156 4.56968998836985 5.00906119194482
==================================================
Total energy (eV)
--------------------------------------------------
-100.969405062453
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.72605350057709 -1.27051856754918 7.946903159269381E-004
1.23840682980874 -1.13535362769719 1.25607762704317
1.05213878921540 1.62061539403300 -1.08090704759817
-0.271620328313189 1.09883136565250 1.89268700432811
-0.547986108661670 0.668448161853599 -0.232732646843562
1.703944282236959E-002 0.210474561112090 -1.19483326369160
-0.341601721556023 -9.463395273524546E-002 1.30774209514807
0.151276815850167 -0.241403567208638 -0.502626500017907
0.526163306752629 -0.531192835661695 -0.587181707738066
-0.460952789396241 -0.299393147065893 -0.343704809704719
-2.72188837993093 0.454645725532847 -0.234069462820302
-1.59224291589610 -1.83819866368337 0.757246228935620
1.75449041388707 2.56595184815499 -1.26676621733394
-0.524484102222081 -1.20019537955618 0.226152707201981
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.6217775495652 -28.2003667073318 -68.8924545742212
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.6746988586999 14.4148771702879 -1.97054138568702
**************************************************
Configuration num. 63
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.226580671039467
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.92791608353838 0.177974737877900 1.614172138583676E-002
-5.645925982532527E-013 4.91230840407096 -1.025378579153239E-002
-1.309511822062534E-013 7.198312991182765E-014 7.04240016569933
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39432574457403 1.31674877205863 1.21954813121941
3.91930711290708 1.58808326299980 6.36025970145898
0.665972244551872 3.71742963884836 3.02672266649868
3.23436863990243 4.01908390228033 4.80402114651469
0.849557991542362 0.277816125005737 2.46763853894026
3.85644217274248 3.19201440073637 6.11318475192287
1.35710973685555 2.78050211760949 1.92578459697677
3.43734681519302 0.770035270034353 4.99284359014581
4.04865149705930 3.57425218618099 3.43696288617644
2.81729340671484 1.07275372975566 0.445604264594696
0.454486473183271 1.02985702789095 7.02106233254088
1.43120947947171 3.71427143563043 4.71097572319308
1.04391840847724 2.94250973244584 5.27521103493042
0.909148043810016 4.36899576597040 5.23019871993485
==================================================
Total energy (eV)
--------------------------------------------------
-100.728246908205
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.676465087476794 -1.23180284108287 1.87220859681135
-0.954775772761284 -1.18542537037425 1.29006230757552
0.450370662004650 9.293390576367751E-002 1.44172893659947
-0.449871304727820 0.443769752278817 -0.114833428945040
1.08784755700772 2.66985664684807 -2.08536352325984
-3.798325570423148E-002 0.166673646328828 -0.409394637074347
4.311411002100316E-003 -1.15325963900487 -1.02652965253366
1.22936562596898 -0.364145006042156 0.829258184255204
-1.14669800275935 -8.353410308888994E-002 -9.839244503856934E-002
0.485281847444306 0.495815665708176 0.966132045213440
-2.58905981000449 0.372419784356702 -2.20735013315971
3.20819680060402 -1.73242176220603 -3.63609479373081
2.665312164621328E-002 -2.86661626791116 0.931598458836837
-1.98317206768757 4.38807815500808 2.24662848336762
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.6203379270818 28.6696390230829 -44.9480005434965
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-28.4759166923462 16.9409960064638 21.5909383005251
**************************************************
Configuration num. 64
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.226580671039467
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.89704233945136 8.804339356718496E-002 6.088145916299240E-002
-4.981581039616705E-013 4.83219524713351 -0.112535988339429
-1.227037222188748E-013 5.952428334615488E-014 6.73389002110100
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48480952005189 1.19458956193907 1.05224150265041
3.87002942649157 1.30106677420609 6.26090225441752
0.537339850969696 3.59792383232270 2.71196352718908
2.99220639826776 3.73190003325365 4.43881870343439
0.990555147213428 0.279953784649582 2.33905357818066
3.84432577208359 2.86712094889904 5.69301033372825
1.13486065881345 2.62483530856741 1.49346268644766
3.22401787509349 0.442825400432587 5.01453117036851
3.78526142068708 3.65476807051980 3.02327828959658
3.13871731146286 0.925853414825770 0.898459503537772
0.536441807706101 0.874669495306397 6.52146863849887
1.25310650443092 3.20254682710377 4.31564020169494
0.859458934518397 2.20826780337439 4.73023089811688
0.557632233990429 3.89642896233465 4.89116047763944
==================================================
Total energy (eV)
--------------------------------------------------
-100.968553444980
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.563062263041360 -3.29850896250258 1.64770070620105
0.620933365025808 0.977799115176054 -2.06187249852372
8.817969744698981E-002 0.383785854986071 -1.47950046429547
0.740123354958604 -1.17787560234459 1.80097210930838
-2.852063086217100E-002 -0.716605716229802 8.571996264322463E-003
-1.68079229529223 -0.432486649918444 -0.162812968363644
-1.04799297558802 3.78539001614059 1.19495749098636
0.222594582170620 0.553767916918221 0.610687286251778
0.817622961953320 -0.723847461836507 -0.890909218884493
-2.48717393669036 0.527429456788101 0.323924909815376
0.401959963676044 -0.590032927365160 -1.11839797059560
-0.983820923727324 -8.063286826918532E-002 1.08846348718828
1.34755467189902 1.12844855315846 -0.886991649038681
1.44105192502527 -0.332023979814427 -7.253649719302024E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.5133489269672 18.4101474027181 18.5779923426362
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.50646712588775 53.0878657299546 -13.8865624156403
**************************************************
Configuration num. 65
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.226580671039467
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93937690036954 0.220327782350436 0.183579338914488
-7.063726994699013E-013 4.84954381749747 -4.878150924618718E-002
-1.032450260760406E-013 5.030600128287212E-014 6.91412428386049
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.02959350528409 1.29122112015274 1.37087516046909
3.53211911251388 1.52380561201260 6.59210150848835
0.286392146438209 3.67133250339222 3.01956210656347
2.82669353239888 3.95310760872485 4.83402873290444
0.730189040171724 0.316669429064730 2.56071913421724
3.62342968277390 3.10130434410279 6.18337505305813
0.533355813749390 2.80492305495682 1.58797633977219
3.23686577998635 0.656095851930118 5.20495677021832
3.60708933931185 3.76097937627241 3.39773096962080
2.61681319075835 1.06364452300927 0.909729632661849
0.162869490696448 1.03626991219822 6.83769453303246
1.13030788065015 3.39390737725733 4.61056954767060
0.925339628687207 2.35323258123057 5.02012471823071
0.296797989763058 3.83167381621479 5.23195435289408
==================================================
Total energy (eV)
--------------------------------------------------
-101.073487424017
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.167241803343264 2.094680415886055E-002 -3.91181717504576
2.03145969956645 -0.107841344464658 -0.648582042814645
0.176347726649624 -0.184952836316150 -2.09351413671951
1.44924705118267 -0.635520308366578 1.58042274791720
-0.406980333858239 -0.364184289910056 1.45020215718360
-2.36510381870522 1.03332964550172 -1.96040077524066
0.684340814597133 0.808792143439881 2.23969812486828
-0.623748313914460 0.555476391535979 0.895154060738220
-9.021533870140271E-002 -0.526750471954371 0.382884753869991
-1.49598718520729 0.462253097599424 0.871707147627327
0.475640803288605 -0.987554358765065 0.993888729321655
-1.73114453489728 -1.15233789789502 0.787216231884552
0.769199430564434 0.594982638205357 -0.694295944240182
1.32000842443232 0.484325261751443 0.108547402569528
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.1286126016477 18.4502037426361 -50.9883571968162
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.32265514911885 16.5386816436703 -40.5202075509070
**************************************************
Configuration num. 66
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.201009905166593
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.22622097860948 0.186590012866017 0.308525938324807
-5.682128363015767E-013 4.97313155733833 -0.119880257960833
-1.158345199689379E-013 7.028682573899520E-014 6.56880836712687
==================================================
Atomic positions (ang.)
--------------------------------------------------
5.02455077525858 1.24175653491119 1.97803112997238
2.51806086762803 1.05542418036830 0.146377743603302
4.56581036976598 3.70980455767572 3.51388402874017
2.00602700513471 3.44762185259520 4.85412600553084
4.68491010498039 0.371153460439601 3.25191796991008
2.81168348981344 2.40505194006620 5.92893911077387
5.19311434701258 2.86247293341002 2.18637285343451
2.33899234568691 4.89896768402954 5.46877476438268
2.94839873999437 3.39828796293850 3.37568218198776
1.21399432583704 0.655007559862197 0.917305583551765
3.85687173844464 0.794429697925993 0.950024635525396
0.217421392120837 2.98522732490564 4.77933522030977
0.329750702199571 1.91097003892331 4.44149438484545
5.03949798869078 3.18856739381238 6.09904898487098
==================================================
Total energy (eV)
--------------------------------------------------
-100.757590997988
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.969984594516274 0.333561107769700 -2.28347886175482
0.757931209624678 -1.00278624544960 -1.13994596382462
-0.529950213111637 0.790956964186255 -1.05544637318212
2.15785249774220 -0.176835569504816 1.507960432656574E-002
0.779918162424535 -1.36550738854168 2.10397318420782
-1.39301492340621 1.83537248625079 -1.03620782935419
-0.452877014584165 0.186787668335515 1.48254451769194
0.357435613895179 -0.863174610896188 -1.94481151192587
-1.29072168412447 -0.401737896706407 2.25561324477876
-2.44279132512199 0.618647163226599 2.51876516416784
0.834263688795654 9.310793384565488E-002 0.605000129594015
0.995232513408916 -0.681641248403005 -2.08751766289842
-0.256100296731675 0.318827175908278 0.657055685147824
-0.383305463853534 0.317912469472182 -9.867965074627424E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.6721434045454 -10.3287136405399 -2.93102802983737
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.3414823582340 2.74424216043639 -13.0916874193315
**************************************************
Configuration num. 67
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.201009905166593
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.21446882508029 0.166520417397797 0.329268941733276
-5.821620108041500E-013 4.95436326852550 -0.142809818370489
-1.245469829206889E-013 7.981573531214841E-014 6.55047998006122
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.92460190531868 1.24524169971795 1.98041642629613
2.48162766613383 0.939889922285093 6.60645775082895
4.51794864412016 3.65029845730415 3.57438941736033
2.08887030824732 3.31747808674627 4.81787704111530
4.85151244115730 0.414886954090536 3.41332243106161
2.74262321704894 2.36873676655427 5.96450904769014
1.260344461075375E-002 2.55356317365904 2.05375562014308
2.29352462755413 4.98513899270196 5.09672618520195
2.93171203024721 3.30002110576297 3.44547497181554
1.19481758696843 0.548412153374207 0.902543307391108
3.84621068924399 0.765484492541986 0.870865730468047
0.213033884129192 2.83144815177161 4.74075260822915
0.186103455656397 1.74653535238328 5.09363796259464
4.94603811548668 3.76440934685066 5.79657255232463
==================================================
Total energy (eV)
--------------------------------------------------
-100.243443194061
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.74174103014783 -3.65929815494911 -0.773518478044466
-0.782547539937839 -1.31495535466553 -0.902587855449756
2.13410334739884 1.05387306707187 -1.20312840847813
-2.65233225542843 1.64699713993321 0.807816500113740
-0.941623667412015 -2.88872572201560 -9.453992859432887E-002
-0.347773425064169 2.22906998798748 -0.316664354347232
-0.571080892128096 2.65412478165614 -0.361347673331589
0.447438860354345 -1.61274469540315 0.785773103699510
0.426283001553569 -0.704923093759817 -0.863171220374264
-2.06318741522937 0.914650178150161 1.47018839423132
0.746196019467656 -0.379137152827616 1.18241072691450
0.596449251083866 2.05981270178616 0.960679931082161
-0.645780508267820 1.39680431929668 -0.727139602079638
0.913276727615705 -1.39720964423394 3.785274726838884E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-53.4239562246556 -63.8983607145051 20.1612214342920
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.66536462455157 25.6698697367270 -24.9755309400047
**************************************************
Configuration num. 68
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.201009905166593
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.19151954948093 3.610751249960234E-002 0.385445517622669
-5.755253532209782E-013 4.93208367732579 -0.201403343861692
-1.340135935352764E-013 9.600939890790088E-014 6.51488326580647
==================================================
Atomic positions (ang.)
--------------------------------------------------
5.02992873803263 0.899946177775585 2.08019116762259
2.43874476185031 0.820574590471113 0.279765822389042
4.63174104193814 3.39825876946206 3.56525821523028
2.01779014051421 3.20437131292932 5.03350248962158
4.84256422329992 0.123999246876760 3.58723156816015
2.39238660594609 2.35953095841557 6.35447954098116
2.809771451652555E-002 2.43730430239812 1.85814930441538
2.42755428508913 4.75688409122500 5.30573232578991
3.03571218526730 2.90170960777086 3.70302091513757
1.08512072340808 0.179819760109334 1.08346727694894
3.67880662370331 0.540211702074831 1.27862093153529
0.356681254398286 2.90769107519308 4.67326055972958
0.475327647495379 1.72294487447350 4.62420219882501
4.86248147878722 3.30361227260114 5.83518236658260
==================================================
Total energy (eV)
--------------------------------------------------
-101.017327400903
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.41318683829147 -0.639126559369716 2.67607583802096
-0.753628143637987 -2.02507570870686 1.03680088149329
-0.206122320965261 0.150535399817498 -1.26360173735998
2.60486213811228 1.44047803586013 -1.79340465282682
-0.250967760986350 -0.779662593832934 -1.22139341888990
0.511862169809622 -0.422938954419220 0.664510682127200
-0.495401603181942 2.00367819553463 1.29527549931611
0.437143222458277 0.997290378796639 0.260996021480795
8.891153075492272E-002 0.149207953142178 0.893726421826409
3.22009343822223 0.318781510108475 -1.94170588432115
-0.431601599118285 3.765859348362164E-003 -0.850291394185881
-1.63064536554741 -2.52754824568327 -0.681094390273436
-1.00588048440210 1.79310453665953 0.314006361415362
0.253040413408640 -0.460558374885722 0.607819111710398
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.95145166703602 -30.5525370551588 10.8292991823733
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.4454980866427 14.4593270965801 7.74306435096483
**************************************************
Configuration num. 69
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.201009905166593
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.20979659280987 1.398758811523009E-002 0.373986845049227
-5.761207959610645E-013 4.91687355371328 -0.183141547196724
-1.320486840186769E-013 1.006339446003903E-013 6.51825798694010
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.97114698971148 0.858899849255805 2.17662033639138
2.42557016796005 0.700258997721805 0.316954707300519
4.61607024361492 3.42592338444816 3.50943432455071
2.02869564923577 3.15619142381369 4.96623964839077
4.78757407264870 0.129050943528158 3.57464847636830
2.47661076006509 2.36207365945224 6.36546378609408
5.11791645259830 2.42978335901616 2.21784641327430
2.26329128303852 4.73512870462736 5.25079193936656
3.13326886298566 2.94715659931966 3.73450492121983
0.996409544414556 0.291959141208236 0.975426423933157
3.78200702201848 0.477080624925145 1.18259924191527
0.322310848895508 2.77886548173205 4.63063571844245
0.210653361840761 1.82723600745663 5.07060041513615
5.05310152012258 3.51012802535391 5.86570667308974
==================================================
Total energy (eV)
--------------------------------------------------
-100.654357236351
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.114136748282670 0.636117068155754 -1.57892741829882
-0.159197599953272 1.67319599287175 -1.68794511832803
1.96850663111986 -2.43855593109503 0.482835304416436
1.60757730746136 -0.191194487657273 0.514677558360200
0.108990621966141 -1.10056968709463 0.767466334723721
-6.021874602431470E-002 -1.91855436171024 -3.737224794165721E-002
-9.316515866174262E-002 3.07479428117218 1.31623911710562
0.923735581733999 1.50264991403613 1.04925609580741
-2.84684314739881 -0.679385283582862 0.191670527712578
2.05999188662056 -0.371149351062750 0.389396410806651
-2.43154739457875 -0.770063268329061 -0.952096664889986
-1.12170814324547 3.56698443418229 1.19750267170152
-0.835636399870802 -1.63167712118172 -0.146247220023308
0.956259426119038 -1.37040788934807 -1.50643307415585
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
40.2962101990539 -2.70285354717958 -7.18360807025020
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.9941299789965 6.09307830427549 -23.7996009159424
**************************************************
Configuration num. 70
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.201009905166593
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.29294420792052 -0.126633556086671 0.161419059342524
-6.384053552891718E-013 4.95275526363642 -7.308008382174248E-002
-1.379442085123880E-013 1.128868110480031E-013 6.50665424895160
==================================================
Atomic positions (ang.)
--------------------------------------------------
5.04587279748044 0.643647055945512 1.78418041015295
2.34104431795802 0.886225262229287 6.41786428999322
4.44093705574024 3.19737330339435 3.26611158694815
1.91454756103078 3.32672105064847 4.75548652577768
4.90175700446165 4.75718854789757 3.12861367402258
2.43197413474493 2.43459153914247 6.11819660318917
5.11717736828895 2.33067658386153 2.07020208875139
2.14229117684303 -9.238250718530266E-003 5.00868002227994
2.90115336436917 2.86116808662156 3.52550408265975
1.05063516157656 0.419898623525634 0.676211530259107
3.67333056972434 0.418565168595294 0.835730244572138
9.237595531627769E-002 2.91534502066916 4.65969319373290
0.233888099451285 1.75697937363718 4.96298652114341
5.04625835933934 3.41740842079126 5.67076559024469
==================================================
Total energy (eV)
--------------------------------------------------
-100.955950343906
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.27284358886978 1.95707085176734 -1.41360617468650
2.60959312335217 -1.82511991114970 -0.141259795177173
2.23979843528021 -1.10170285474240 1.82565655143281
-0.664597510830558 -0.400651563405444 0.610865452942269
-0.157226181771646 1.24069373004248 -1.89870786375194
-1.834346419510400E-002 1.89209762974174 -1.15304085629374
-0.278621166065737 -1.93583783143418 -0.579361710108125
1.11404054567377 0.383534767452412 0.911507876967511
-1.34517263044867 0.111711194866386 -0.492727046530808
-2.56813733931576 -0.350142035257044 2.47634372919765
0.144320311665551 0.120517896558646 -7.442184514629563E-002
1.54529777684169 -1.85347897973669 0.504437296512185
-1.15229755948327 2.30950284339333 -0.616552077017508
-0.207308564970414 -0.567928547721515 3.695897757804420E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-67.2740055727810 -59.7220834053952 -38.8555002752154
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.3069481615609 6.34526554603764 -54.6972706864749
**************************************************
Configuration num. 71
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.184682049147589
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.18321530916929 0.112848892117510 0.128689217366331
-6.365625579508796E-013 4.78396752594382 -0.215050254818960
-1.415797925642913E-013 1.244372256670659E-013 6.49090886913064
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.89781006514960 1.07275562612523 1.58248442223720
2.41416309491759 0.942039031073865 2.088858049264112E-002
4.28405713384844 3.40936321018470 2.99279502417542
1.76888571017902 3.28499720375097 4.63921527415810
4.50320468177328 0.262465035936742 2.99373198059127
2.54133819620509 2.46729105918049 5.93485246932295
4.69900271063141 2.64354913389154 1.58467799479264
1.95514133919763 8.027586789865465E-002 5.18577723805675
2.66651427922376 3.01076250226422 3.24516040963193
1.25480533845519 0.609933263559260 1.10644288256221
3.93659230399642 0.472812659764428 0.353384206360330
6.659131726362862E-002 2.78588146889693 4.35396961902568
5.17240638580615 1.71293623660195 4.50596746715520
4.52248321170596 3.54271993384779 5.31110391489492
==================================================
Total energy (eV)
--------------------------------------------------
-101.157542944040
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.174633370841021 -2.78086322317995 -0.486749008241275
-0.244441987187718 -2.235225894162089E-002 -1.96644703305259
-0.891454531552823 0.579616673321727 0.574251190765223
1.66447235923172 -0.652893042634501 6.030811088944963E-002
9.351398257003925E-002 0.173925954779381 -1.14098303083321
-1.33223718251298 0.599400027409440 -0.466082677604381
-0.206399677864295 1.34984433227449 0.960703509361570
-3.618204877659752E-002 1.674418938431737E-002 0.107744013198287
0.797000525423906 0.414388722395157 0.373237920308441
0.647340644367699 0.266761742490897 0.443488719201608
0.253768465555409 0.201951887066914 1.31642798255103
-2.35315689370014 -0.275317465947286 1.36058795052207
-0.181149609408763 2.29467182591599 0.494656009991668
2.01601884689002 -2.16456235720535 -1.63020703435325
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-57.3261192984985 -14.3454647049289 -37.9295776649834
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.12511094492887 27.1917920740952 10.7680726894722
**************************************************
Configuration num. 72
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.184682049147589
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93730107193117 -6.929717681783550E-002 0.153364017852312
-5.326094041628602E-013 5.04681115406492 -0.174150585374259
-1.494993181292035E-013 1.290293595361953E-013 6.87272246941326
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.47955749650262 0.376027881284408 2.30285964205038
2.04672013761427 0.489066799976348 0.597669819875017
3.71003203191893 2.90723553653294 4.01436163808677
1.30321208971368 2.99734929920197 5.69365752195822
3.92119632815346 4.27533644098574 3.11425906078614
1.64127389277365 1.90139098397449 6.82847532795879
4.44457382829195 1.93386794503585 2.96784046954568
1.82856364093352 4.45201344167806 6.13411504959363
2.04295546877307 2.71579606444730 4.24897838646962
1.18635249627755 0.185787085357568 1.96236516245018
3.57169564888246 0.485765189641580 0.904108555326495
4.36920565557991 2.90218083766527 5.68702857967687
4.17640414343056 2.18528210558364 6.41932191182185
3.96953629503118 3.81330974279308 6.29292508927532
==================================================
Total energy (eV)
--------------------------------------------------
-101.055523424178
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.637292642651424 1.39211397421191 1.43981180132267
-2.51445809269214 7.119710814461572E-002 -0.431573841035974
-1.63841832327714 0.558262446153351 -0.553047251717548
-1.05162334306252 -0.161605274559534 -1.23970896797929
-0.208286119012112 1.00001623098389 0.317658390782576
6.031613519286341E-002 0.276329528257466 0.478273226994325
-0.311652676773105 -2.97771687251298 -0.806973732677038
-0.192200873836496 0.314076031945071 0.172377119735147
0.998705668447315 -0.264792389189933 -0.279622669083643
-1.25015078852406 6.975753693774721E-002 -0.928859169870418
3.79787182578475 -0.338044745526793 1.88333359333966
1.76316784374851 3.10147373503225 0.684785489357425
-0.897943918782089 -2.07482021035491 0.621613815060548
0.815992763744871 -0.954232148215550 -1.35859086184263
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.1922033672750 8.36810439619936 -30.8925557945200
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.39279633245158 14.1886313266742 20.3669888179280
**************************************************
Configuration num. 73
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.184682049147589
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93521698426543 -7.260611697416618E-002 0.160417046795859
-5.316997334184914E-013 5.04787815881744 -0.173810433223603
-1.483368676456805E-013 1.279068621328112E-013 6.83272465601116
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.55386568469294 0.364194255783905 2.33974487063819
2.10096640619908 0.498646695808595 0.546764164288306
3.75206006570541 2.94531678968054 3.94197290506126
1.30482702122330 2.96989549030073 5.57034986783848
3.88678755706832 4.37048031373626 3.27194144574151
1.70365347992377 1.94094541880137 6.79780299360364
4.47145489228313 1.80068388754342 3.01869213006494
1.78685088157355 4.42055435342679 6.12872389026026
2.18453490556941 2.52762357302651 4.27736211584682
1.14465879104034 3.365407848986548E-002 1.77543061715557
3.74226430342302 0.531514357238233 0.846745315818895
4.43467636933519 2.68495658025030 5.53358419803756
4.12485895365561 1.82027068170629 6.16610522084320
3.70028751470503 3.44468374534055 6.19574439484070
==================================================
Total energy (eV)
--------------------------------------------------
-100.807033713857
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.654448271197322 -7.534668095388049E-002 -0.739419875132889
0.470476693025769 0.427951816862316 -0.240396837803625
-0.878327047954022 -2.69982281954878 -5.269020342894010E-002
-0.316132931093207 -0.514801262776541 1.28533568003408
0.583911192108477 1.57355256733403 -1.58782417987935
9.682928624420534E-002 -2.045299226112359E-002 0.409629529208011
-0.197603652147893 0.743763735021457 -0.426277063099982
0.128044075896057 -0.423750098250998 -1.57950337504690
-0.552352680774464 0.556675446626538 -1.19394632737539
-0.226969213591123 0.243945508471768 1.19696940570705
-0.722766828587629 -0.980215563833730 1.81733486063498
-0.740414288415893 2.37076372031630 3.62089315624131
0.449209591179164 -0.160031627470908 -1.15111922821396
2.56724743589324 -1.05342156909620 -1.36154579592834
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.3129198329102 5.86935390375082 12.0518268907393
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.0215368750717 31.1849183510396 34.1396408043972
**************************************************
Configuration num. 74
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.184682049147589
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.90081892313262 0.283968459750613 0.270824179069984
6.231202298542455E-013 4.83126889147932 -0.166907720491742
-6.733841888399159E-014 1.648695734573318E-013 6.79637025962562
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.78054770390362 0.487220476793861 2.61728822297017
2.37307312643251 0.377245345633349 0.855962745813833
3.90477392479983 2.90739438300178 4.22610392636682
1.55408551874469 2.73912186405830 5.71393489670547
4.09743876625315 4.55175195447117 3.79544991039065
2.08782180269204 1.93704053905026 0.414383196274840
4.34933964911766 2.08493880807459 2.87555267903507
1.85806642164676 4.41235472083802 6.05535195542791
2.28964763199740 2.48268672874589 4.39244636648944
1.47281960067848 4.81042441141836 1.97993656446468
3.93046773156362 4.87688702065189 1.05428354906798
4.63337018162615 2.71220261990841 5.87443352550005
4.44073723258664 1.66981334279680 6.35119424283067
3.97048137625670 3.26680255455802 6.69290747699896
==================================================
Total energy (eV)
--------------------------------------------------
-100.757743044612
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.36947500703326 0.118913032133538 1.04754177557529
-0.868592096418231 0.141664748363775 -2.86371846957874
-0.483183728035162 1.32773763350615 -1.10827962898053
-2.04283248206020 1.76480892723791 5.90927843550083
0.903928654485198 -0.941228712284265 -1.04156946828037
-0.244051991752500 0.546321366257443 -1.40732708631412
0.982418032012726 -0.954571689364620 0.118233061190012
0.493361878186419 -1.13137585417469 1.65824604617962
2.06887589635562 -0.599178558103391 -2.93624773425121
-0.730693796388511 -0.129552799062821 0.360631927940797
0.524855336733419 0.552804065368619 1.04535767124467
-0.676910429847144 -1.24879102595229 2.36090400432456
0.595090880037469 1.04424891877157 -1.30874360390546
1.82336851982071 -0.487564583895232 -1.83901774375011
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.55820065172568 -98.9134540356308 -69.7547082374992
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-25.7373717819750 36.9293477152063 -46.4774366045262
**************************************************
Configuration num. 75
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.184682049147589
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.90042508552314 0.256411069819877 0.297905061705473
6.300681113988415E-013 4.86456741153081 -0.205358962274684
-6.675847135057455E-014 1.698459226174528E-013 6.84051918052414
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67466190785430 0.552102983205256 2.66279069161418
2.30201481940315 0.412537192500174 0.841123465990808
3.87754828289830 2.89093185444965 4.22046246919424
1.56692005639040 2.72345727993125 5.91957293899842
4.15276869620621 4.48919952319512 3.68001235229585
1.91576454102342 1.85997460476941 0.344891749836924
4.37165132293346 2.04337471614566 3.00647837971667
1.92553702565683 4.26083623946617 6.31527147561467
2.27015647221355 2.62759177756407 4.49015568691967
1.30395898218320 4.91160219719890 1.81033615019144
3.83253862376535 5.05687059867709 1.04750095163970
4.63011914872925 2.64927140012270 5.92235193542770
4.34121294299762 1.68064614868981 6.26162093342261
3.86278654761267 3.40539349305159 6.45386772634303
==================================================
Total energy (eV)
--------------------------------------------------
-101.019705881220
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.02191377330013 -2.85884907100406 -0.835867488186250
-2.011756151663602E-003 -1.04561074095048 -3.571507280091903E-002
0.125039029433135 3.04418887174907 1.94032534406931
-3.24906001814308 1.78545955083862 -0.796226755423254
-0.290472436602429 -1.12377078035822 0.645722540907558
1.00344137433275 0.263710452078168 0.906201821640518
0.359890945767004 0.633550594180475 -1.33330655007676
-0.149245799326512 -0.106624713044878 -0.997987353335530
0.974288680563781 -0.868011778777287 -1.53210000693804
6.161053647946890E-002 -0.316470121071688 1.85472097839523
0.831778179639969 0.391322584030866 0.992963160999616
-0.919294690654260 2.65283496655001 -0.604442069067603
-1.512195967020879E-002 -1.02476216742473 0.358760178995003
2.28135759586784 -1.43608996141726 -0.566748050789930
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
34.7095355301292 96.6430055711280 82.6969130056481
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-35.2043001062057 37.6154311904432 -38.5200378407339
**************************************************
Configuration num. 76
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.173959090465744
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.91148343310555 0.220624207227432 0.302087056739450
6.327087500339828E-013 4.89924992626397 -0.219359695811936
-6.782543861189345E-014 1.698793480180344E-013 6.87203193970404
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.56399524757265 0.506049562588021 2.68564578786933
2.27315834736330 0.341301519927413 0.874646352389768
4.00460262594000 2.97372575629506 4.27014443272261
1.63443311273122 2.69102991864001 5.93481596189406
4.18213119637851 4.48788871851590 3.69081924729897
1.88018785441129 1.88818499368467 0.411440091455995
4.40061991523458 2.03317208799833 2.98154533631879
2.04450245077293 4.21136007879458 6.34337870340939
2.38278346183521 2.53203093286256 4.46610830473034
1.22555158208446 4.93027084856333 1.99011008465630
3.82482112962006 0.206091650315397 1.30923780237386
4.91065426593693 2.64279907752068 5.79729717578012
4.81606807598980 1.62006347294879 6.25733538552104
4.35800177189879 3.07858707042369 6.79528128296697
==================================================
Total energy (eV)
--------------------------------------------------
-100.775468656836
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.78962138865227 -0.400132311021096 0.344211631345177
-2.21936078262120 0.669306713970800 2.24717880172009
-1.34911573943724 -0.570371696448235 -1.28221491676665
1.62956694574162 1.64137499340165 -1.90985708056670
-1.06769303519416 -0.972250977387225 1.80342825729252
1.39620778355523 -2.11517366207218 1.14912380940254
-0.340654481443137 2.23196552443187 0.864506509901333
-0.187423008346369 0.641593155089999 -0.485182770663992
1.58739945315868 5.834484745708116E-002 0.838780290088249
3.03955081809319 -0.144148478962985 -2.40451726425440
-0.908453523580632 -0.437375465457833 -1.12089969267259
-3.93596550326910 -0.345527647278817 3.47395566264782
-0.253733307183625 -8.787447075856650E-002 -1.25217281979565
0.809601984437504 -0.177126807006768 -2.26446534436437
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
78.4702121860967 60.2568977881279 0.123628968469848
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.01031433347056 29.6444517303344 33.7248437655123
**************************************************
Configuration num. 77
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.173959090465744
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.08181043106610 3.666722252524184E-002 -0.128847228398567
5.083392785320029E-013 4.93099389104024 8.421187486992826E-002
-5.942470379515095E-014 1.455803125139632E-013 6.93570398137357
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.88916411182735 9.621556789999934E-002 2.36345850102301
2.32184919254638 0.218244384402384 0.759488640247405
4.18323855286871 2.59636594915985 4.18549142485096
1.71342074583667 2.70341634798331 5.91844674692167
4.61997934899098 4.16762860572852 3.76496784952143
2.28982525693440 1.66081341063591 0.109557673204245
4.50895722062784 1.67654697133227 2.89558050522455
1.61842067138946 4.13722897071056 6.65764606679629
2.59506905514608 2.51570143626317 4.52671750700896
1.25379268187447 0.130423160722155 2.03578611010462
3.93317992568313 4.61081269495816 1.15198364193509
2.502447964380818E-002 2.09951538469756 5.82017493210022
0.487454328061690 1.03788218964285 5.85056776017996
4.57490604758517 2.52770127187104 6.58040632562734
==================================================
Total energy (eV)
--------------------------------------------------
-100.951994970110
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-4.21406082249203 2.31632368081442 1.17026364374764
0.466989103695077 -1.97529760664792 -1.238420498267806E-002
0.910028697006602 0.139253299438945 -0.338652736023751
-5.278407326806984E-002 -0.167858516292981 1.027988911728914E-002
-0.465909678283121 -1.63424686648777 0.737670876214343
1.25084163917988 0.562095275487210 0.608129122849618
1.800873385494607E-002 -1.25076560290974 -1.05219828758813
1.44522158602985 1.15174707130694 0.356050138664426
-1.15532151953196 0.717100581498707 0.754661825606081
5.19578686589855 -8.064328857352861E-002 -1.76673559975574
-2.27207653422189 0.949782260905051 0.458567551831600
0.543783570920474 -0.863584074421325 -0.964031975608964
-2.06270961515674 0.804182901100524 2.188362250668208E-002
0.402491033019236 -0.681055718732096 1.144836108027288E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.06818868660351 -31.0734365788208 -36.6532837003263
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
29.5156063662970 -26.9095185680788 14.6889236721582
**************************************************
Configuration num. 78
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.173959090465744
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.07884599957502 -1.759672917074059E-002 -0.112763982806197
6.169796478705586E-013 4.88934655975915 5.632259271746683E-002
-6.078145234088565E-014 1.377537596561316E-013 6.93657219659910
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.91741123920648 4.331831537947967E-002 2.33677719021324
2.31925404671981 8.900268041725158E-002 0.658867184436024
4.23838076130382 2.49776927514165 4.17078035282455
1.75524639512523 2.47161142745975 5.93451531388781
4.83930776800344 3.92009389372292 3.66087366072287
2.68413152219008 1.51608015747560 -3.181022585719784E-002
4.34425425047174 1.54970315971336 2.73604032163020
1.57753461685578 3.99009723107979 6.49326680445017
2.60498948962960 2.65146653334305 4.55326327842186
1.37907702689754 0.159520751119848 2.00204315378583
3.74246693708508 4.45876158590703 1.25502987265358
6.836103886805678E-002 1.76473168029469 5.74646461278422
0.195572910826241 0.579294139117627 5.31972222543835
4.43806824178335 1.71914892969705 6.63119192062892
==================================================
Total energy (eV)
--------------------------------------------------
-100.979120774793
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.67582031895521 0.826223818398487 -0.206901538352748
-0.260862988877015 -1.04685314889761 -0.287222389497862
-0.996276964615716 -1.45044836584205 -0.995588081442357
-0.347848218054147 5.059650371814141E-002 -0.412886298254988
6.984301477260790E-002 0.360941306219603 0.235084457009126
-1.21726475200234 0.167056019349285 0.497754218970393
0.463404840492353 7.945363374468849E-003 1.62594023306176
1.05242240232595 1.25947070342798 2.00743273014758
1.18612646128704 -0.294734192369156 -0.672745118446451
-0.149350032765804 1.019649232313505E-002 -0.970815533078108
2.02522335470282 -0.506823944009346 0.585149873235748
-0.779668599648952 -2.51015686182247 -0.332333346886327
-0.341041679462456 2.93868756212834 1.35998143560981
1.98512086813458 0.195700026278854 -2.43780757084263
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-63.2276929602284 -47.3408560312922 -90.6074871920457
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.2746918944971 -37.8196525154095 2.119482241100300E-002
**************************************************
Configuration num. 79
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.173959090465744
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.98725334209189 -0.388184994824105 -3.959531387242790E-002
6.207479529627034E-013 4.87953576517188 1.868111815294833E-003
-7.002789774471284E-014 1.112843061949231E-013 6.68427041325275
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.66277859046136 -0.217714026339028 1.97403391538798
2.25289863413697 0.225598732537015 0.358522255385230
4.08485300489660 2.17836850815383 3.66205870296616
1.75812561928958 2.60352142821034 5.46639631690058
4.52543276792618 3.70313466779293 3.41494063583245
2.43012959831854 1.87226844746455 3.431710973598112E-002
4.43897956042770 1.39701472307715 2.26898165496176
1.96815245488487 4.27516551145382 5.70255748110153
2.47976628291759 2.10049035277275 4.07920349981375
1.19483035304030 9.530304000280720E-002 1.58770824183625
3.62316084186221 4.21508396739277 0.822663567760154
4.92286022325797 1.70148896647641 5.25034284755707
5.758567958652766E-002 0.948608469582870 5.41235118075742
4.21641007216390 1.81353076894653 6.19544759363504
==================================================
Total energy (eV)
--------------------------------------------------
-100.907603718207
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.754878534972777 -0.389043173992584 2.70809615570821
1.19632138086532 -0.115243171752021 0.684494105153962
-0.362507306055337 -0.317832071577211 1.45318731410054
-2.17216032248504 1.50538365991055 -1.70411734454904
0.188021918277382 2.67299689445343 -2.47116329880788
8.967845803178576E-002 -2.63234902517426 1.82005871658917
-0.554469069246594 -0.947655476313397 0.566912821554044
-0.959540298827645 -1.26463031270749 -0.876533291906555
8.325930014372532E-002 0.420476112388289 -0.450865740194634
1.57183166087075 -0.547464622134357 -1.07770032539388
-0.553463326032032 1.46389917339319 0.213302748431178
0.633774407154743 -1.64042188919113 1.85081760986404
-0.104944196366968 1.04546817670485 -0.815277292194385
1.69362409039462 0.737969066224127 -1.89816768289984
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.2363208810402 -60.3075404585477 -18.3425925303424
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.1477580639795 20.0768269856561 28.6285346926617
**************************************************
Configuration num. 80
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.173959090465744
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.02175089662638 -0.156611999321221 -0.143661341568529
5.992326047598920E-013 4.74323424469902 -8.391130516395395E-002
-7.370603907555910E-014 1.048929472748358E-013 6.90199902381663
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.72463506315052 0.114593781558048 1.90023856425970
2.26379999720348 0.286796972550341 0.242594918950511
4.18922461221558 2.53850076529747 3.53037390082663
1.76154749911759 2.66945171933031 5.46871788093979
4.37207525603093 4.09849350646027 3.14255612071172
2.47178914492437 1.90336820053999 6.73183874939018
4.54782790854356 1.73549903501249 2.15439063880711
1.67050400805078 4.24277522553191 5.70322441518341
2.54485451062012 2.36906070445413 3.99058249108485
1.18935122547208 5.996408508115679E-002 1.45800728809433
3.66244676190080 4.40355012025903 0.607834404284529
4.99731148061879 1.99827119783586 5.06110390901737
4.41979700227746 0.966587871160065 5.38721315556911
4.64992006263093 2.79043515491131 5.75957946290373
==================================================
Total energy (eV)
--------------------------------------------------
-101.190976085066
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-9.521487087236841E-002 1.60273737500340 -2.30485653616550
-1.32106094955298 0.984420230512958 -0.654363256660847
-2.32074731895844 -0.929175929140539 0.956325549131114
-0.379076923011654 -2.87779132041912 -2.86590457131282
0.244456809715670 -0.143039609221214 1.22823064541236
-0.479418746745539 -1.38502212400694 0.485529623935233
-0.194445305575196 -0.634001733700132 0.162312177860596
0.998500755145079 1.90301280057640 1.45571128508925
0.718238363893368 0.407452042006825 0.463041378603205
0.525066771090999 -4.333373289300391E-002 -0.229379751708759
1.14045278039652 0.211569181431177 0.597639271003517
-0.227020206095598 -1.15215421758164 1.34237762934488
2.00768614400754 2.42024081657747 -0.750121182637666
-0.579064820913243 -0.363164783019068 0.118569415416264
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.6928710271519 5.83935090921297 -27.5838828914879
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-30.5292099537513 -2.44029418028285 27.6392929250208
**************************************************
Configuration num. 81
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.165220821653335
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.98269163800377 0.123813478670892 9.833745527965419E-002
6.179457052052586E-013 4.92303954437030 0.170050379898996
-6.216511403218151E-014 9.917300509785151E-014 7.06524379737801
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.54843823679452 0.365872962739862 1.78630162266672
2.11750970081832 0.462037134242463 6.89427005195485
4.06225008582925 2.87918998748659 3.74429858836095
1.62498690060020 2.99378860379718 5.37112569849246
4.51582940905352 4.37745445594554 3.35850814686776
2.20560920635025 2.08407033446829 6.57330414729100
4.52016034308904 1.97809863384917 2.45689518504450
2.04861273093855 4.59695690855373 5.66500839004222
2.40030753210453 2.77960746866881 3.97529782952736
0.926263964602021 0.104540239669266 0.824780229161407
3.47109416854695 0.107116703459062 0.674413895803888
4.79177458685570 2.72377633067955 5.47614411941156
4.61360704153602 1.68686684084357 5.76507539720875
4.09188190459489 3.28176109626684 5.87188655048468
==================================================
Total energy (eV)
--------------------------------------------------
-100.883703177387
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.25251719051105 2.24297790167673 2.75447319254068
0.747239315111343 1.34208141788212 0.862493306337022
-0.381359482237477 -1.08999641198044 1.782033383426442E-002
-1.22024554305977 1.06955366712975 0.226341590103511
-1.966869175998518E-002 1.73252533883044 -1.93430009091896
0.344436415501253 -1.21500201537135 0.744975951854879
-0.264459768977210 -2.12494971447751 -0.778887806781986
-0.460479043293512 -0.722702040229471 0.198517961606047
0.805128351951427 -0.634042687147527 -1.02414359604662
-0.281665018809717 -0.220995867312968 0.698797418205612
-1.43148048296354 -0.373837170949782 -0.873980212655823
3.64247109093086 -3.18245590517970 -4.18142390899550
0.211630517544282 -0.153965339793358 0.323577050560967
-2.91290095402538 3.31247165191004 2.96291656246095
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
37.0901355127807 -23.7841151993208 -32.3620129513136
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-31.6707747468998 -6.06907452968161 -2.12129575482251
**************************************************
Configuration num. 82
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.165220821653335
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.22747591888864 6.214111810464188E-002 0.310030237947574
6.210597257989484E-013 4.85330442185494 5.946319609969246E-002
-6.412670836706782E-014 1.142774846192804E-013 7.05875546079334
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.69188431259659 0.366993283746579 1.79269211467944
2.23465633285661 0.210654475878721 6.97625621207473
4.33739604005120 2.88612044134431 3.55565282473185
1.78699983880032 2.74309168546368 5.10673628082007
4.57319960019372 4.42067895408610 3.20362699445886
2.24220151880119 1.78338456704654 6.34006411013687
4.60447823469935 1.85958985843177 2.19693853221436
2.25788747918959 4.17526688367642 5.71908754266004
2.69635729759873 2.50605437427607 3.73203069981541
0.841840063107130 4.81401928324946 0.803849098440102
3.35891336002724 4.66947988607526 1.03761381170184
9.190769639493572E-003 2.30372086594885 4.74313880216537
9.440895918454438E-002 1.31517316751068 4.59157828692393
4.80948324633050 2.44387561929852 6.06227296990994
==================================================
Total energy (eV)
--------------------------------------------------
-100.893115963678
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.559960530977096 -1.00866877161304 -1.81315343925796
-1.45584712357690 2.18715773029317 -0.164858712671764
-2.01611949510840 -2.50889584907599 -0.812821004469948
0.646044337856062 -0.753172890029460 -0.790869061777127
0.464150724277564 -0.921631825353713 1.77270038554827
0.375469285362776 -2.12741721085999 1.55670366939094
0.295788077117331 4.09285316879985 1.53858500961066
-0.354177837799594 -0.145109602460412 -1.15158542042238
0.297573867979735 0.685011204332538 0.761454069124804
0.205828286531577 -3.451698320548049E-002 -0.742154309948867
1.34140344991561 0.716079217763873 -0.277860504924272
0.949173567716921 3.68296645946126 0.890805675486192
0.422085531958860 -4.24492405742058 -0.531198752209807
-0.696345134246757 0.380871956763794 -0.243307170891948
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-60.8938843916704 72.2990762712454 -29.5619056623882
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-24.4294352209347 -15.6718467834658 -18.6678263943119
**************************************************
Configuration num. 83
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.165220821653335
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.22563319643689 2.936249946029118E-002 0.345592350109953
6.587262678816064E-013 4.83924864422129 5.956397955650226E-002
-6.849189873350764E-014 1.085008656806001E-013 7.04908536870989
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67705472744057 0.398517751752014 1.79407154998355
2.20044747203766 0.152475104060378 6.95289052115434
4.25975927601000 2.69453834921031 3.50840606421305
1.73462659974058 2.63562732485347 5.11786501740559
4.65925891145335 4.32922023498595 3.22943008524999
2.32817689520576 1.60642257062148 6.17689756635643
4.65774720972011 2.06497111409100 1.97655703326443
2.15593778327455 4.09256922266059 5.65374965758007
2.65905800368512 2.57329758315604 3.74162613315238
0.736751438092251 1.007494111401724E-002 0.562363751113307
3.26846425216934 4.76007345169773 1.06018507085299
3.886887087693640E-002 2.20291670877228 4.77640195954664
5.14711868964241 1.21680230310424 5.18711845674746
4.54787266565111 2.52606121657573 6.03559483731897
==================================================
Total energy (eV)
--------------------------------------------------
-100.834952621615
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00259045682858 -0.505721045943075 -0.114344928759208
-1.97957123863219 1.42110137552497 -2.83903411804214
1.23141269796920 1.95994871545104 -2.279941087721156E-002
1.18264727592403 0.132690809636498 -1.02394354887961
-0.158123386971924 0.150840614220305 -0.191583323066769
0.711986823055455 -0.903766647841600 2.04023432698436
-0.336200253290540 -1.56107249543995 1.83047190097057
2.998767018772704E-002 0.212230943951634 0.762499756814470
-8.936057597179481E-002 -0.676751494438699 -0.362105851502512
-0.436878007015698 -9.599849876746289E-002 0.137118720219296
2.66708424286985 9.887048329486986E-002 1.50008055482885
-3.32892679793095 3.00718112788792 -1.549107848882960E-002
8.854482916060692E-002 -3.19229497079810 5.001472726790879E-002
1.37834503136747 -4.366218241695440E-002 -1.75722958613027
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-42.8363328995128 13.3564197637938 -79.4314439025799
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.3520409384224 13.5208012513771 -11.3477118131654
**************************************************
Configuration num. 84
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.165220821653335
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.21427904158459 -4.231725652278775E-002 0.419763175302782
6.454309682471934E-013 4.81390045503024 4.249370094621571E-002
-6.881936913778782E-014 1.078615623366593E-013 7.03095864349940
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67765608137372 0.311933990538625 1.80376998266138
2.21836641800619 9.567165768662142E-002 6.79384266245173
4.25810559571189 2.70615020157208 3.59440449184494
1.69993779063403 2.55401687628579 4.93051996379729
4.68868114938758 4.25859990110893 3.30774368235169
2.40498641768301 1.52640009339264 6.09459655330686
4.77249639513249 1.76986286736521 2.38334545915033
2.09259130684329 3.92764598900315 5.53904164439052
2.61037690517458 2.34159457988614 3.59716417488318
0.817341848340859 6.948619540613221E-003 0.602080116918921
3.37536304465921 5.519949205586785E-002 0.893761291037013
5.15296265961796 2.30760323580807 5.10634010384512
4.98098621980020 1.23136996752453 5.48024631925099
4.71699410897236 2.66865489926227 5.98117708882421
==================================================
Total energy (eV)
--------------------------------------------------
-100.861201405721
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.443303921064934 -1.65520238987861 1.47247631940748
-1.12663766223219 0.791940301557573 0.231802407838540
-0.790738606707961 -0.129061020465835 -0.425935543997974
1.00679337996142 -3.09679686090422 7.690453990446415E-002
-0.787524989579146 -8.529934136880796E-002 -1.51855784871785
-0.891009304950629 1.10182938452515 -0.730154559063132
0.357956844196609 1.72489171729373 -0.666325785894098
1.04421216310958 2.88344772686931 1.92260556350018
0.970249337140516 0.578760378489129 -0.199490296668848
0.344591777626175 -0.448644258733185 -0.736418913924074
0.195730909479844 -0.952835385389574 -0.389442201373468
0.133024158781893 -3.09399571803066 0.582753025999560
0.185379029632767 0.643570003982712 -1.29353082490461
-1.02245070584270 1.72859813410104 1.67312248801246
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-41.5831820188839 77.3341112745147 -31.1006333898500
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.269512007002801 40.4185872008297 -49.9270773096904
**************************************************
Configuration num. 85
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.165220821653335
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.21909079170347 -9.654691267444956E-002 0.439029252122599
6.459653504621910E-013 4.81567097900892 2.483306579232286E-002
-7.076303432635868E-014 9.561892154803644E-014 7.02407150105245
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.77878607652449 0.262699516966278 1.78090110338437
2.23633957662643 0.234092154750382 6.82918718251096
4.32628594598493 2.62583353940325 3.53570918350277
1.71665989232489 2.47871020480500 4.86162146680586
4.55390280980193 4.19578221715203 3.17966436289767
2.25102456117194 1.64656816441878 6.14479489714299
4.91908731181038 1.84781106276949 2.20543676172720
2.21068513368297 3.96290669901152 5.49074391505673
2.69451629540102 2.26066961798877 3.56152889875777
0.849353327252631 4.72702373149607 0.586119342265191
3.48549686595844 -1.822696778621082E-002 0.911049571226273
5.08100128419248 2.21825195419723 5.17654348149415
4.95645424551563 1.23620591885638 5.45514699157989
4.89070618361165 3.02182695523477 5.98773519802944
==================================================
Total energy (eV)
--------------------------------------------------
-100.922378139666
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.638656206131040 0.565267605304481 1.96449953340872
0.903341301534984 -3.65633635151281 -0.793046074627394
-0.745738452554119 -3.262736732106698E-002 -0.349341667137605
0.955996874585662 2.21163443436182 0.584072234385966
0.467111030105306 0.594425729635482 5.508174081803308E-002
0.301301006819156 -5.948756441436010E-002 0.549247410277439
8.407033679828566E-003 -0.695271970183698 0.365935835680294
-0.174230677877942 1.46824255490725 1.14904276931013
-7.404015646157484E-002 -8.403059449233979E-002 6.792221351549878E-002
1.06775613435748 -0.317084097029176 -0.379811129342551
-2.56986374945580 0.219043226013502 -2.68237030347464
1.84178386407974 3.59023420358524 -0.533966524505040
-0.941353463995101 -2.40386695515985 0.968880780510621
-0.430235949165163 -1.39663305936751 -0.962471058280373
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.4324861790311 13.5839552321655 -84.4129370366636
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.88287214219506 -53.9445105361787 -52.4484905673041
**************************************************
Configuration num. 86
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.158925199076273
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.96679110359515 -0.306980420291651 0.345758108385263
1.054596231076232E-012 4.79055774266761 6.812021566784955E-002
-9.886783905138751E-014 6.591270259961627E-014 6.92205627571999
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64301401475065 6.699255146687109E-002 1.59382058334062
2.20901063917504 2.152568417944528E-002 6.68458328778996
3.89730965271354 2.38679241801912 3.27087304487349
1.62287658207669 2.43799268145964 4.93453479363970
3.96888883125594 4.01298855695574 2.93039424755967
1.87461652059782 1.52551824617624 6.28042690256424
4.57330168401877 1.69232835812096 1.89316947092281
2.21758711285413 3.81093218286250 5.49471182589764
2.43869209010437 1.91755298960870 3.65382819183998
1.16023537291542 4.56998031031476 1.16083818049514
3.75543123511103 4.51730072264233 0.363137559399435
4.76018009660499 1.94937473147676 4.73699041802395
4.60986189078716 0.875271756261130 4.71637350557843
4.02690645003225 2.50570928814773 5.51267279042148
==================================================
Total energy (eV)
--------------------------------------------------
-100.898459266684
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.02695067831077 -5.607620526548603E-002 1.48957741377881
0.624618985824408 -0.785239419202062 2.62823450851081
2.77851002043254 1.78397313819486 -2.84299563895698
-2.94703061944026 -0.960763193952389 -9.437632698138013E-002
8.808641431305408E-002 6.783660695360350E-002 -9.379674518905483E-002
-7.430166557687314E-002 8.188633251982645E-002 -0.583327749639669
-0.768450645091720 -0.834641540766219 0.771982522876222
-0.774031488019532 1.29008085009064 -0.548232549841348
-1.58857697171138 -0.523340347424811 -0.835363718320264
1.92353125554165 -0.159289095637709 -1.93184696553842
-1.07217052717580 0.508017801417833 -0.920452356119141
1.20922455610440 1.76406685445780 3.36135636616308
-0.249663904709574 -0.650310729536604 0.583223099437164
1.87413178693496 -1.51565675775142 -0.982715138881694
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.59483987296948 23.9391334221294 4.14859479608993
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.1136161826199 -13.1071220083242 15.7403438620363
**************************************************
Configuration num. 87
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.158925199076273
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93698182071580 -0.279816446767226 0.313474662852109
1.054015785937867E-012 4.78341001664940 6.760588039610903E-002
-9.947265437706483E-014 6.281072660508356E-014 6.91051612269276
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.69852800151669 5.074741301851988E-002 1.53922915709670
2.24118720990461 0.101066592344280 6.71541399230607
3.98576407504277 2.35957621445502 3.27617994349649
1.56364257633934 2.47499075008043 4.99562568783928
4.14952456809596 4.02135137918020 2.95641887299956
1.92911499479749 1.61275460010719 6.31641940546331
4.57654714212985 1.68569749909204 1.82923658003759
2.09731373841608 3.89300809840117 5.57221264548998
2.48973314540376 2.02459573873636 3.69053741246691
1.31974914270557 4.66264723792327 1.18849006706837
3.78475128662181 -0.115246776041013 0.260106512759421
4.73682937671222 1.82902726111744 4.76677781146032
4.66959755166163 0.808260947311114 4.96886425003853
4.07112159443318 2.44090871006644 5.34366762731504
==================================================
Total energy (eV)
--------------------------------------------------
-100.909203133731
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-6.828284575300866E-002 0.776088084582449 2.95070268285826
0.948876816272706 0.246049479780636 1.57929825009211
1.88870603944119 1.43667703325564 -3.65491411470609
-0.422989852235974 -0.561779169305926 -1.37820208764332
-0.103042836950220 -0.866390717104806 -0.270642902199290
-3.528163913322222E-002 -0.144868377314894 -0.250340188300068
-0.714438819510829 -0.217560815484115 1.62428727036526
-1.00591143156462 2.787815844765289E-002 -1.91872646316371
-2.47289481406528 0.159184021613014 9.696650651305018E-002
-0.322419445784292 -0.570726656989103 -0.491060933114442
-9.204430539793509E-002 -0.771115002180924 -1.21370845567724
3.23476823260194 2.30063016882011 1.07696725752619
-0.634733652534550 -1.84797266865234 0.327046178211411
-0.226034978274044 2.906681679506346E-002 1.51862531320567
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
57.2972976276940 39.5539236790865 43.5808584138089
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.3595894932486 -4.13536442895417 14.5827312426735
**************************************************
Configuration num. 88
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.158925199076273
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.08407895774553 -0.305958068723903 0.204773605605908
1.037892636618639E-012 4.86294636463550 0.139102415051550
-9.590254827675537E-014 7.036595255903352E-014 6.88236230407647
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.78491470921871 8.605975518615543E-003 1.56780049236104
2.23699946453169 0.196200184425726 6.59029445165349
4.31518917901874 2.42119375599660 3.32178150014900
1.80428987269294 2.55795478695615 4.97014654829136
4.46948555937558 3.97455017392289 3.03071921109305
2.40601328071813 1.88800844400225 6.34747765537755
4.77366003468546 1.57229402553514 1.95544069066826
1.83312669963442 4.25331562379006 5.32099801349433
2.68557733831625 2.29586340171880 3.61779300140585
1.10031531424765 4.72938293703708 0.933588570321763
3.71680732933514 4.52109737951017 0.470734419555695
0.161776089945087 1.99156047385177 4.55005692653773
0.516188403468482 1.15290200498692 4.11823000541548
4.54583656957754 1.50899142196553 5.53412830318306
==================================================
Total energy (eV)
--------------------------------------------------
-101.254140932047
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.06451143964538 -0.289115736618743 -0.749907979138833
1.89960815249738 -0.186149908637499 -0.332800949859293
-0.363205910201057 -1.61627796598818 0.193567311695666
0.176501793240003 2.86556595360952 0.468452895210933
0.569103860614463 1.57434044836641 -0.450314376643177
-0.371882018272480 -2.31643684392555 -0.196653770507246
-0.578148515048230 0.743852351200199 0.724607875314976
0.816777147366503 -0.463918063616096 0.787577653546980
0.453534422247733 -0.424628283295653 0.186781045562017
1.40217936580704 -0.115627035734574 -0.127772252616854
-1.07736144836331 0.927433516561258 6.799203728441214E-002
-1.09017999791677 3.39977431266910 -0.197019683477023
0.632641087538243 -3.83065327094552 -1.35094423548233
-0.383144279103048 -0.276691138732107 0.976458307167292
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.37331064498914 -6.56198513519924 -36.1775022580678
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.8098874907614 -18.1897582339744 -50.1148370052922
**************************************************
Configuration num. 89
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.158925199076273
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.13146311001578 -0.298782707653153 0.202354851689143
1.038035970325322E-012 4.86421732843259 0.122998274495103
-9.619068210845797E-014 6.819084245821340E-014 6.87122157642523
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.79661102212199 2.708353477638855E-002 1.46659964692974
2.30312588022859 0.254814329769946 6.54905001959553
4.40328334242569 2.40303357132093 3.17662650036546
1.80287510420337 2.71914786586029 4.93498525634199
4.62155854958007 3.98938516933647 2.98203852245852
2.39504598380323 1.79950956713365 6.16303058617944
4.85171958280550 1.56113005544536 1.87918386748596
1.78866791781126 4.26302546523949 5.35310422064672
2.87216573206366 2.42293293857829 3.70408029760976
1.09234944815481 4.75173002323206 0.808661828005915
3.69447249340982 -0.212202545915638 0.369059894068063
0.187320056000538 2.00954833131895 4.45321965182429
0.694331077346902 0.963670284719781 4.30477296430374
4.47871307540730 1.83854057380943 5.37163887480484
==================================================
Total energy (eV)
--------------------------------------------------
-101.152090277906
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.31416010314892 -1.40271538259331 1.78693611145334
-0.879527876869775 -1.09815391033558 0.100858627730874
0.580831594113657 -0.178181677050791 2.28322759457323
6.252477564263018E-003 -1.10008485245698 -1.45188900910227
0.424167329830947 1.42070125344197 -1.68532433679251
0.244637424125418 0.658219371100130 0.542810721642136
-0.588733687083480 1.17559477904617 -0.452005873339834
1.25260833759900 0.993027868475838 0.350225604390907
-1.50139987296568 -0.384195176880806 -0.188107555882728
0.634204926776070 0.218551980260538 0.277708507202544
-1.45097948063575 -0.514300119278283 -1.38855883911406
0.840096449825403 -0.273186708090859 -0.738028265443503
-1.83402020142206 1.19721253910313 0.189878529583855
0.959971248863128 -0.715758099794647 0.376337719145503
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.6468355393288 46.4868788508699 18.7532610326216
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
41.9318095650821 7.58932114268995 -2.24185930116651
**************************************************
Configuration num. 90
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.158925199076273
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.17368390943238 -0.313849608305270 0.204712406947363
1.043295328810135E-012 4.86673559827255 0.132194083479819
-9.710221143891223E-014 5.645245311319356E-014 6.83812813021917
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.73641531300587 0.108829548597383 1.45014815574512
2.35748609825951 0.255475937095636 6.51856560828020
4.29349083425641 2.54046210745428 3.27104891454737
1.92251935449411 2.69726436799484 4.84909760465274
4.55187115275917 4.11990431292351 2.89247210820720
2.28174391125674 1.74638324023015 6.08793315954123
4.69579092210528 1.68355665489808 1.80527801083662
2.09168420020885 4.34091786997815 5.16886272490462
2.66582521787055 2.40574057890710 3.30099138330667
0.936353370714130 -2.929232548956921E-003 0.500775487472017
3.64155419034156 4.58251275388346 0.438735241520958
4.118874085186498E-002 2.09659246239631 4.45937023333255
2.114695391384055E-002 0.996759153189464 4.30982292829527
4.70739348466279 1.64713298088055 5.62195416639182
==================================================
Total energy (eV)
--------------------------------------------------
-100.598088873750
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.55675053301133 0.759484055722559 -1.16708077820686
-5.21959123435588 -2.17442885830980 -1.66660732678403
0.525691535775614 -1.07580537160069 -2.42517749423970
-2.64782614794937 0.658446487954730 -2.96720770890735
8.665788665549963E-002 -1.23186074979628 1.69596755416482
1.31849030375200 2.91546206821664 2.422977808395560E-002
-0.316208451929029 0.881866114043922 1.39434326946414
0.443016340118754 -1.83483434594096 0.618160980021591
-0.912487764002751 0.133698723425374 2.80301961812869
1.47500352996007 -9.016893647204980E-003 9.931385819646255E-002
1.88018385809558 -0.740731577942442 1.38854550264968
1.42726350804084 0.263104658422714 0.683331533689716
0.712832102284726 0.200446463128928 -0.898101175408900
-0.293225819736109 1.25313782148571 0.414420744448175
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.5343726446092 -2.15017261614896 -37.6431514517153
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.31414088108131 -52.0969520881288 10.9576053642368
**************************************************
Configuration num. 91
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3030408300000 0.000000000000000E+000 0.000000000000000E+000
-0.462937210000000 9.74211118000000 0.000000000000000E+000
0.338109420000000 0.550506580000000 13.5565884800000
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64139261801546 0.448454578315476 1.26212272559628
2.28118456394541 0.446129225414540 6.31251656630651
4.14896471325569 2.84660048530436 2.83553508945164
1.58279304188980 2.87786770490368 4.55846537227286
4.81044732801546 0.723707868315476 8.04041696559628
2.45023927394541 0.721382515414540 13.0908108063065
4.31801942325569 3.12185377530436 9.61382932945164
1.75184775188980 3.15312099490368 11.3367596122729
4.40992401301546 5.31951016831548 1.26212272559628
2.04971595894541 5.31718481541454 6.31251656630651
3.91749610825569 7.71765607530436 2.83553508945164
1.35132443688980 7.74892329490368 4.55846537227286
4.57897872301546 5.59476345831547 8.04041696559628
2.21877066894541 5.59243810541454 13.0908108063065
4.08655081825569 7.99290936530436 9.61382932945164
1.52037914688980 8.02417658490368 11.3367596122729
9.79291303301546 0.448454578315476 1.26212272559628
7.43270497894541 0.446129225414540 6.31251656630651
9.30048512825569 2.84660048530436 2.83553508945164
6.73431345688980 2.87786770490368 4.55846537227286
9.96196774301546 0.723707868315476 8.04041696559628
7.60175968894541 0.721382515414540 13.0908108063065
9.46953983825569 3.12185377530436 9.61382932945164
6.90336816688980 3.15312099490368 11.3367596122729
9.56144442801546 5.31951016831548 1.26212272559628
7.20123637394541 5.31718481541454 6.31251656630651
9.06901652325569 7.71765607530436 2.83553508945164
6.50284485188980 7.74892329490368 4.55846537227286
9.73049913801546 5.59476345831547 8.04041696559628
7.37029108394541 5.59243810541454 13.0908108063065
9.23807123325569 7.99290936530436 9.61382932945164
6.67189956188980 8.02417658490368 11.3367596122729
4.33433925851958 4.50092452195380 2.68852947746278
2.30840377309418 2.07015799357616 5.84037529441460
4.36674143124679 2.14213422782446 1.44878108775741
1.59344710280099 4.42737109575412 5.03114850100635
2.58263927195870 2.71501511277483 3.22378344702330
1.09962892491488 0.247957027495319 0.766488292566209
3.33706328741034 4.54822575092658 0.154092860880287
4.50339396851958 4.77617781195380 9.46682371746278
2.47745848309418 2.34541128357616 12.6186695344146
4.53579614124679 2.41738751782446 8.22707532775741
1.76250181280099 4.70262438575412 11.8094427410063
2.75169398195870 2.99026840277484 10.0020776870233
1.26868363491488 0.523210317495319 7.54478253256621
3.50611799741034 4.82347904092658 6.93238710088029
4.10287065351958 9.37198011195381 2.68852947746278
2.07693516809418 6.94121358357616 5.84037529441460
4.13527282624679 7.01318981782446 1.44878108775741
1.36197849780099 9.29842668575412 5.03114850100635
2.35117066695871 7.58607070277476 3.22378344702330
0.868160319914877 5.11901261749532 0.766488292566209
3.10559468241034 9.41928134092651 0.154092860880287
4.27192536351958 9.64723340195381 9.46682371746278
2.24598987809418 7.21646687357616 12.6186695344146
4.30432753624679 7.28844310782446 8.22707532775741
1.53103320780099 9.57367997575412 11.8094427410063
2.52022537695871 7.86132399277477 10.0020776870233
1.03721502991488 5.39426590749532 7.54478253256621
3.27464939241034 9.69453463092651 6.93238710088029
9.48585967351958 4.50092452195380 2.68852947746278
7.45992418809418 2.07015799357616 5.84037529441460
9.51826184624679 2.14213422782446 1.44878108775741
6.74496751780099 4.42737109575412 5.03114850100635
7.73415968695870 2.71501511277483 3.22378344702330
6.25114933991488 0.247957027495319 0.766488292566209
8.48858370241034 4.54822575092658 0.154092860880287
9.65491438351958 4.77617781195380 9.46682371746278
7.62897889809418 2.34541128357616 12.6186695344146
9.68731655624679 2.41738751782446 8.22707532775741
6.91402222780099 4.70262438575412 11.8094427410063
7.90321439695870 2.99026840277484 10.0020776870233
6.42020404991488 0.523210317495319 7.54478253256621
8.65763841241034 4.82347904092658 6.93238710088029
9.25439106851958 9.37198011195381 2.68852947746278
7.22845558309418 6.94121358357616 5.84037529441460
9.28679324124679 7.01318981782446 1.44878108775741
6.51349891280099 9.29842668575412 5.03114850100635
7.50269108195871 7.58607070277476 3.22378344702330
6.01968073491488 5.11901261749532 0.766488292566209
8.25711509741034 9.41928134092651 0.154092860880287
9.42344577851958 9.64723340195381 9.46682371746278
7.39751029309418 7.21646687357616 12.6186695344146
9.45584795124679 7.28844310782446 8.22707532775741
6.68255362280099 9.57367997575412 11.8094427410063
7.67174579195871 7.86132399277477 10.0020776870233
6.18873544491488 5.39426590749532 7.54478253256621
8.42616980741034 9.69453463092651 6.93238710088029
5.09535111948709 2.26300047510560 4.24889986093677
5.26440582948709 2.53825376510560 11.0271941009368
4.86388251448709 7.13405606510560 4.24889986093677
5.03293722448709 7.40930935510560 11.0271941009368
10.2468715344871 2.26300047510560 4.24889986093677
10.4159262444871 2.53825376510560 11.0271941009368
10.0154029294871 7.13405606510560 4.24889986093677
10.1844576394871 7.40930935510560 11.0271941009368
0.194811529052854 1.20305137824014 4.04120858731485
4.37236355453156 2.25603025294677 5.07098467182071
0.363866239052854 1.47830466824014 10.8195028273148
4.54141826453156 2.53128354294677 11.8492789118207
-3.665707594714612E-002 6.07410696824014 4.04120858731485
4.14089494953156 7.12708584294677 5.07098467182071
0.132397634052854 6.34936025824014 10.8195028273148
4.30994965953156 7.40233913294677 11.8492789118207
5.34633194405285 1.20305137824014 4.04120858731485
9.52388396953156 2.25603025294677 5.07098467182071
5.51538665405285 1.47830466824014 10.8195028273148
9.69293867953156 2.53128354294677 11.8492789118207
5.11486333905285 6.07410696824014 4.04120858731485
9.29241536453156 7.12708584294677 5.07098467182071
5.28391804905286 6.34936025824014 10.8195028273148
9.46147007453156 7.40233913294677 11.8492789118207
==================================================
Total energy (eV)
--------------------------------------------------
-810.412412627174
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.673039011322266 -0.121394833637014 -1.24943833150004
0.758102945509359 1.78929935532936 -0.409967238747031
-1.17379917757987 2.15941934013159 1.86384144843754
2.14986096852145 -0.634741653194811 0.243227814641658
0.673271746393509 -0.121512970911685 -1.24946133787692
0.758130459499660 1.78914929457527 -0.409919967262102
-1.17377582788782 2.15959142802498 1.86355659673057
2.14979817711887 -0.634643291919135 0.243204767502811
0.673022379780954 -0.121497234939485 -1.24939429940338
0.758165913208001 1.78881101847335 -0.410042934372078
-1.17362075076537 2.15959165202429 1.86363699250195
2.14969314726726 -0.634395217943552 0.243154740654084
0.673146516060525 -0.121497935812668 -1.24939142909105
0.758134910658739 1.78910157266186 -0.409951341618976
-1.17378791415454 2.15968748000777 1.86361548991550
2.14979059583006 -0.634596371227610 0.243170300035791
0.673151517776925 -0.121445736215198 -1.24943811405012
0.758038460620377 1.78951551662447 -0.409918333183835
-1.17391726865581 2.15949588050456 1.86379165380927
2.14998186013921 -0.634880973604895 0.243306955040735
0.673179859009885 -0.121484892570483 -1.24947268373884
0.758247792488211 1.78868707648367 -0.409997301396553
-1.17363909306701 2.15952664143423 1.86362752324659
2.14956325397450 -0.634384361289923 0.242988233691464
0.673166006158357 -0.121545473871542 -1.24937913307665
0.758120570162373 1.78898641849975 -0.409999502583703
-1.17372171744115 2.15965315666125 1.86360581552730
2.14977769404424 -0.634499927256925 0.243200367557837
0.673071508383253 -0.121468068536088 -1.24939927889399
0.758266042555693 1.78865636956957 -0.410053502261571
-1.17363092967559 2.15960897049462 1.86368946291311
2.14957597811385 -0.634343571434172 0.242990330833185
0.152637854925074 0.382689007555033 -1.03179700775670
1.161140655870970E-002 -1.02199286183544 -0.697617427965041
0.944154227162284 -3.73746853229280 -2.21034711389398
0.162720295954441 0.895336928801749 0.517639319627861
-1.93827649552974 -0.243828202922284 0.963040631388752
-2.81961345074382 -0.301396379845400 1.11779500820336
0.942972266878228 1.79136049251049 0.729506133911335
0.152682860636913 0.382740448810692 -1.03181106244120
1.181227621201473E-002 -1.02156593833587 -0.697426938848530
0.944151619255853 -3.73741103074476 -2.21043482475624
0.162585240419712 0.895426629792719 0.517406043840027
-1.93833890099376 -0.243911985763175 0.962722518146848
-2.81964080102669 -0.301275913999577 1.11737567368504
0.942842093167599 1.79151923116179 0.729437443313390
0.152642957635744 0.382575565014601 -1.03173083176431
1.179369202553200E-002 -1.02158021538011 -0.697411822452894
0.944143902234572 -3.73738553996059 -2.21032876422109
0.162692908941831 0.895116584898548 0.517517674337342
-1.93832661683740 -0.243919409159271 0.963050553411969
-2.81965530255648 -0.301411668223672 1.11783899668718
0.943000515629201 1.79130814293810 0.729516523999560
0.152666130179898 0.382638375173045 -1.03180492422761
1.190543424809004E-002 -1.02157039340220 -0.697281521142573
0.944145918380451 -3.73738007369875 -2.21050619650487
0.162586687108538 0.895303660353460 0.517342783677776
-1.93840703087031 -0.243937548053951 0.962708999156919
-2.81952234322089 -0.301188940640029 1.11749382804280
0.942876518176416 1.79150118129575 0.729475311954352
0.152607842826995 0.382699787850170 -1.03175934707079
1.164605875738937E-002 -1.02197345921277 -0.697637836399479
0.944113459106707 -3.73743140734397 -2.21034224253109
0.162702556858833 0.895407779092129 0.517608944085427
-1.93829741924142 -0.243842320237833 0.962956648174102
-2.81957127499855 -0.301143075106180 1.11766159095577
0.942936703067766 1.79143485399066 0.729489272211140
0.152655430602249 0.382727830978134 -1.03182652969759
1.179918801901285E-002 -1.02169003556075 -0.697335074630685
0.944159538288874 -3.73742920004466 -2.21045652895374
0.162623609717937 0.895417401080410 0.517456800473422
-1.93835711105531 -0.243951771117448 0.962892078923866
-2.81967342439594 -0.301390838972989 1.11745812146026
0.942871724545845 1.79149598918248 0.729430280460475
0.152604585184833 0.382573757695414 -1.03168637254528
1.183075803299240E-002 -1.02159020599648 -0.697395022406147
0.944104893918384 -3.73734146242551 -2.21032612302099
0.162676677335259 0.895199947404534 0.517495386931532
-1.93834947459466 -0.243931011636599 0.962995883571394
-2.81958138830439 -0.301152737141844 1.11776566739215
0.942938123239135 1.79140429937264 0.729505234380724
0.152648744840852 0.382639488584701 -1.03182466265394
1.190809524126233E-002 -1.02156186286587 -0.697198087472734
0.944147722651494 -3.73740203811082 -2.21053139783703
0.162621910117365 0.895301726254780 0.517403200024148
-1.93843909759332 -0.243973350602780 0.962842164039869
-2.81956644493545 -0.301260809227946 1.11754961406794
0.942909447479455 1.79147858713796 0.729475820550521
0.215073703197134 -1.12937692199847 -0.278269252270140
0.215171894239747 -1.12953893540387 -0.278088322839604
0.215125998307558 -1.12948683167646 -0.278138025616989
0.215154803378037 -1.12951960767488 -0.278102262486665
0.215091798375799 -1.12942154327443 -0.278192555812944
0.215112646155872 -1.12946827127515 -0.278210212794861
0.215130442057486 -1.12951751772181 -0.278090881828820
0.215096853116852 -1.12943727941336 -0.278246844527128
-0.334276806786443 -2.923929755006125E-002 6.217766561017250E-002
0.263181767956831 0.204612019219368 0.371421336356395
-0.334241825725770 -2.936009984766577E-002 6.216151457454300E-002
0.263057712634993 0.204603875404999 0.371488137524089
-0.334259461294643 -2.930998066671376E-002 6.217354811012355E-002
0.263076806051119 0.204610229498201 0.371468570052600
-0.334248573272201 -2.934405702430323E-002 6.216779258934036E-002
0.263075707386576 0.204604958564344 0.371478680742979
-0.334274011307515 -2.924770805230605E-002 6.218234880244233E-002
0.263191911256896 0.204611117348496 0.371421062002847
-0.334240080472689 -2.934609371874048E-002 6.214917919565469E-002
0.263019643069518 0.204609671767407 0.371498032780913
-0.334259023547041 -2.931525669198886E-002 6.217708187391821E-002
0.263083330205950 0.204609240485036 0.371469176716948
-0.334251560139383 -2.933473761294013E-002 6.215406336505402E-002
0.263035347312549 0.204607305093302 0.371489374649228
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-40.4597700222105 -57.6062911000208 -8.58546175974486
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.9771990870640 5.01903458367416 -14.2012661771657
**************************************************
Configuration num. 92
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3043554572477 -1.477691173646396E-004 -1.461643755096553E-003
-0.462815436499911 9.74125891313366 3.024699927587138E-003
0.338148505035379 0.550570217887274 13.5581556050460
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.63792450039753 0.467939893439174 1.26806084552751
2.29160552065036 0.439181837294880 6.30458663314268
4.15892602270810 2.85981756832183 2.83209415545232
1.59889576515169 2.87496529793917 4.55456613297546
4.81933666760758 0.709602083562149 8.03510718511701
2.45332815642197 0.708647752725231 13.0900391617244
4.31120456290265 3.12320237180282 9.61183884029998
1.74553803865386 3.15377814405269 11.3593848837248
4.40803081308200 5.32532376697507 1.27118070542671
2.04649819748322 5.30544560902164 6.31366137198995
3.92791081781923 7.69840063296802 2.84076977635100
1.36634663489574 7.74922105219128 4.57921046099484
4.57935707644867 5.59392645854994 8.03934162508260
2.22359534494942 5.59241685170937 13.0880735562324
4.08373393436145 7.99364863628832 9.62541599628674
1.53657622815304 8.01624614761513 11.3411670129146
9.80422465483530 0.442016843273923 1.24481743729732
7.43352629468854 0.456709515441022 6.30941184841280
9.29513780673642 2.86353416479616 2.84008532346739
6.75626393911967 2.88244893345317 4.54697269698079
9.96232053368589 0.712282827189636 8.03588429443308
7.60167164561503 0.721199058036252 13.0891263799786
9.45809942440819 3.12112771799650 9.60826480014561
6.89698032066753 3.15731783596876 11.3461090078578
9.56781607828165 5.33785378890460 1.24413991210884
7.19542857443180 5.32119709261043 6.31556753646385
9.07135761789405 7.71497063083341 2.84766109515055
6.48945233753206 7.74462514431922 4.56522999190061
9.71781948049867 5.58149575583826 8.03521197099830
7.37725127297296 5.59790883959332 13.0820721557131
9.23775447836459 7.99555444650827 9.62844713128052
6.67908553877791 8.01277739186078 11.3499851494431
4.34551954876753 4.50061996338605 2.69709920160874
2.31948356375682 2.07332513578515 5.84457413208930
4.34430980817001 2.13071341152141 1.45023825635714
1.55908060468513 4.43948508528579 5.03651836335859
2.57391111188677 2.70868634153389 3.22775227618606
1.10712438968079 0.227881626713159 0.773911083609445
3.32607681183460 4.55577193176133 0.156214980987925
4.50299303816821 4.77121299912427 9.45053815263235
2.47775297809768 2.35080927606810 12.6071631224809
4.53623645078549 2.41051322839453 8.23263850695891
1.74622629156958 4.70354141133179 11.8060747816087
2.74874717329307 2.98554379057856 10.0032182205597
1.25807517687032 0.527001846262730 7.53996594155746
3.47833914860559 4.84055339673497 6.93335452499490
4.10250739421736 9.36974234377476 2.69706848239666
2.08517815118160 6.93840458954877 5.86646074015620
4.14284609299734 7.00483846545533 1.45681212227732
1.35310269731228 9.30184240681268 5.03834135779906
2.33729698271457 7.58338488213145 3.21759104637853
0.872661089358273 5.11458405578247 0.762270300696993
3.11249261512086 9.42990721017331 0.157944641554556
4.26888228475355 9.63637159228209 9.46289799842801
2.25027422928896 7.21882927412459 12.6274984730697
4.31020829852200 7.29258251458746 8.22345843553409
1.53246177363697 9.57011810225395 11.8326695606341
2.51775961576265 7.84834247563743 10.0097949922827
1.02579424207568 5.40917212761523 7.55158888862246
3.28105695261900 9.70359661541408 6.90938899539797
9.48093383838028 4.49745754287382 2.68307552111194
7.44982779865993 2.06690314089252 5.83304331091884
9.52039938452042 2.11120882742454 1.44216485370890
6.74828850026958 4.43670909037079 5.05364444503554
7.73325383843597 2.70900865135192 3.21200520548341
6.23526540231975 0.233403150877780 0.761291951110949
8.47905141328011 4.55370554468712 0.150617557480185
9.66013898863425 4.77095377740112 9.47024681183941
7.63392088127509 2.34001084878890 12.6325140527668
9.69526788741362 2.41300589942974 8.21487495040131
6.91834574608227 4.70010504864457 11.8229742053470
7.89902377249946 2.99150385330092 10.0139798892703
6.40949093512316 0.496188016376067 7.53715510973567
8.64408206219325 4.85969504657352 6.94019807338543
9.24463724443080 9.35870051465014 2.70534622351916
7.21853956495742 6.94673300728926 5.84174426078115
9.28084737030732 7.00995010314358 1.43641002943481
6.51676259130365 9.31516008044944 5.02580028639914
7.49270061702915 7.60809222083611 3.22236029467043
6.01479318994416 5.13198814598512 0.770255906633199
8.26336370729248 9.41029631180719 0.165855088764854
9.42482189692870 9.64189466229925 9.45417259459290
7.37617911752790 7.21621824824329 12.6303350218156
9.46506340700537 7.27748292219616 8.21740644624324
6.69963559843623 9.57404585380267 11.8089249242280
7.67409656087489 7.84293473018024 10.0111326351365
6.17986169331509 5.36940268814012 7.55412341660557
8.43047950842706 9.70582569378564 6.92481568555070
5.09206760015404 2.27766932473273 4.24425845218722
5.28115596487220 2.55137469815109 11.0286601075924
4.85927157629543 7.13220720094470 4.24524418307862
5.05423076206684 7.41398282623902 11.0159607045268
10.2483639540019 2.24090688581671 4.25327656249386
10.4030492724628 2.51728090631217 11.0409337140631
10.0295089737873 7.11907730186602 4.25740135246093
10.1935422660906 7.39635089923864 11.0252891080357
0.200910294325838 1.15204625008890 4.09514922419534
4.43067343562535 2.34499846557825 5.10537436705438
0.374814304291416 1.50675828430016 10.7749279906355
4.51315330542826 2.41956585211224 11.7834488880880
-3.736944674344046E-002 6.04048979224269 4.02710210768768
4.16634034883461 7.16306187185097 5.07291293384278
0.133236584178808 6.30077379993514 10.7742749212602
4.30874723200105 7.38355666270781 11.8930400381598
5.37897579095983 1.13052518717493 4.05430984281976
9.56350979317796 2.25296806142731 5.08290482362580
5.45272982245915 1.49978306939951 10.7454998706067
9.70725670584654 2.54965497513275 11.9536872824132
5.04501674951325 6.03767672473717 4.01171403613906
9.28932486218957 7.16051049216981 5.02122926891205
5.29820269414203 6.31723858916398 10.8444123599174
9.42664435197103 7.35684334693315 11.8189399920818
==================================================
Total energy (eV)
--------------------------------------------------
-810.734949757240
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.650395377225716 -0.913979866727125 -1.12664488955978
0.208209204097174 2.27976027598424 0.115165938721739
-1.75316819955686 1.55881972288348 2.04682849158660
1.40137077049659 -0.488430593639284 0.517233117386549
0.400236657641182 0.159490941929138 -1.31992668327086
0.841841863107526 2.33020295109417 0.141102515360068
-1.09989324414732 2.22480370552226 1.99911613257841
1.80204884381609 -0.793340112976906 -0.692167496222420
0.868070750126602 -0.323779615321208 -1.63561750114377
-4.255513083467023E-002 2.16950621704977 -5.778909201855743E-002
-1.97004622184352 3.09668455079667 1.85511087256535
1.82851498227077 -0.892977702648138 -7.759345528796842E-002
0.464602366176045 8.042442145160002E-002 -1.38048735009943
0.423502104105991 1.83298428350358 -0.528891813421684
-1.02460038796498 1.60447808791216 1.29947916488245
1.54339489521895 -0.559765313366771 0.454453294294606
0.444964324954118 -0.535861402334698 -0.229936520230785
0.735125635798654 1.58740802578281 -0.462501803035048
-0.517310035700562 0.855470250449796 0.935089649431264
1.43521326120655 -0.557230478926873 0.421403856707691
0.673053479340451 0.208525941640360 -1.54489226660190
0.858591969583765 1.57566475307936 1.664355471864032E-002
-0.791908512424076 1.82002447602253 2.07440593899674
2.70165505474760 -0.919690745886171 0.453659164294597
0.570037084446441 -0.622406428305624 -0.866525299770138
0.558953737817039 2.22955319927726 1.708507506940167E-002
-1.15230085581715 1.93235614017300 1.27121957184447
2.60243661079089 -0.109095081047518 8.532668253823426E-002
1.00498317935372 0.473030312695701 -0.959037805155377
0.161814255655982 1.88314543683369 0.460321878483878
-0.905414193997358 1.44999896881822 0.662597786948415
2.21391521268284 -9.974832572816884E-002 2.686353819588286E-002
6.456687427598475E-002 0.612391130496548 -1.12493046829853
-3.996419424175372E-003 -1.02365035061572 -0.710419434504587
0.939553121539142 -3.19345117431543 -2.06547300380515
0.268618956422886 0.300306108404454 0.218314205759544
-1.14927450466533 -3.863714364271362E-002 0.541604295087432
-2.58458901005894 -0.218252731729276 0.878230038532463
1.34471440103751 1.66601839646511 0.949499926027044
5.902103097132438E-002 0.378227234241662 -0.762447474463835
0.188741603228082 -1.56216768504019 -9.568435826434556E-002
1.00800345268902 -3.92797156016825 -2.32478157465783
0.276147271980516 1.18564634817797 0.735087373388490
-2.00215671802212 -0.226319507939135 1.17945912134091
-2.20646333295526 -0.391007856323729 0.687859665700291
1.74524678836411 1.42952089918610 0.987753812067939
0.138144178212142 0.202229099497505 -1.16293100709783
-7.290356480984579E-003 -0.757691435862157 -0.971144060819877
0.874377556100311 -3.67517543489405 -2.36715938220033
0.162012734684263 0.672664938554345 0.314869987293572
-1.36766770306222 -0.262814169713235 1.04901098036097
-2.95852836237513 -0.269338709325133 1.16109062219085
0.862180326736041 1.75981417633446 0.661634831962326
9.826813694569622E-002 0.580373320218259 -0.944043951487090
0.124723481379466 -1.09106328465360 -0.673399524836642
0.841375621649657 -3.58916017935099 -1.79303800431092
4.207267663726229E-002 0.325485362994586 -0.128132142518341
-1.71853794799445 -0.164377256284533 0.811262894448826
-2.56425109974059 -0.500446880545341 0.795812419497719
1.19005458183642 1.58883017368627 0.996153781311402
0.252898121079021 0.848663831869172 -1.39130668338955
9.162151611939422E-002 -0.824871263945886 -0.600339666144138
0.761970365922345 -2.77306459369552 -1.24488213052609
8.375268995789567E-002 0.164701846713010 -0.191485095112958
-1.94069039828919 -0.111437748098842 0.932541020485279
-2.49401495282026 -0.175207011024780 0.912851151745053
1.29620609163637 1.74907936239452 0.804688705826314
3.808475990991010E-002 0.317317295365076 -1.11774705955889
-0.125400545717016 -0.708380933240032 -0.885841016209543
0.780705613968954 -3.48468566636876 -1.69171001314635
3.781282710690954E-002 0.820819480894321 0.231196147637483
-2.07544830754225 -0.218583688529095 0.881600476617305
-2.51515193694457 -0.227130094735585 1.05630528577425
1.04245916903587 1.28153011295682 0.630863226594062
0.398524080250490 0.846970771547456 -1.65328240688171
-4.872962800442223E-002 -1.08444194806482 -0.569223367234009
0.831528958215455 -3.31007240825774 -1.57536583829394
2.535687556506152E-002 0.292853030160067 0.369448581443565
-1.76258843945006 -0.490684395570542 1.07608886087183
-2.55629800251103 -0.453176062120835 0.781584449722173
0.595297200776038 1.79494688370725 0.434496953111071
8.711646434530365E-002 0.284583037991002 -0.662103670674332
0.292945516561575 -1.02304435661205 -0.619768870997724
0.642674208320189 -3.13335325175240 -1.19983812257148
0.120380975938172 0.648783628824782 0.384460512634867
-1.84224980776059 -0.188621902829184 0.979531124203027
-2.59569699757294 -0.187825978807636 0.840988085829795
0.802057392602313 1.70111411695775 0.723069443397425
1.44053554556600 -2.62925394653186 -0.528608367017698
-0.684171423642007 -1.40018260327998 -0.898426544244644
0.501928430162920 -1.91982133361208 -0.481870170625965
-0.986114039750286 -2.06793354447274 0.984090401294834
0.928605634717144 -1.33706405822774 -0.757321323637590
-0.417141785354349 0.249656997848333 0.650035430108993
0.872093548039500 -1.46136804451402 -1.33592758574675
0.269573473894463 -1.98508243326654 -0.318600687188456
-0.510191009860251 0.640825075787755 -8.067695474007994E-002
8.439103063868410E-003 -1.170241315150358E-002 0.410283883704355
-0.286906967346595 -0.957578716356802 0.205958852704934
9.741055208399693E-002 0.518715706583805 0.858235651247483
-0.453772834737885 0.549664312974249 0.347423410370866
-0.136898072192524 0.142734221888566 0.704449958038110
-0.466933392976664 1.06268573795354 0.324843390513419
1.18152153406913 0.339460492974195 -0.804995057824297
-0.942912523721117 1.95853703400666 0.438261076913002
-0.187438440916988 0.266506697823248 0.820472824198678
0.221785184137067 -0.229949142300422 -2.968011766858159E-003
0.992895595787233 -0.105977924703765 -1.05725556595097
-0.223309129748860 0.707187006818014 0.399612155493274
-0.362626998495827 3.243608653441989E-002 1.29818437851547
-0.442410307018011 0.742393467366232 2.127210772880474E-003
0.604474294439537 0.222048874983352 0.311165342681830
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.0866418905896 -61.3108396613168 -14.0320270538862
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.1133736893925 1.56855769011456 -9.81282367697171
**************************************************
Configuration num. 93
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3059090275982 2.999781615865317E-005 -2.891654048447600E-003
-0.462674982659482 9.74004891051799 6.111960774246639E-003
0.338193361033180 0.550643252001327 13.5599541183883
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64027192182959 0.483120932810382 1.26801705706979
2.30221607132693 0.438674147952288 6.29431391862868
4.16953829995897 2.87939838201008 2.83423497374790
1.61390627678141 2.87125308411300 4.55631089167983
4.82265806496343 0.699339660393178 8.02665572669566
2.44976659561327 0.693761075065960 13.0855679862556
4.30286743512671 3.12960203769233 9.61494714349906
1.73992066390762 3.14241280052861 11.3785234624015
4.41122316354806 5.32554983089159 1.27954936241608
2.04072804580749 5.29577580116924 6.32190826785694
3.93762180116079 7.67698244333679 2.84805506670625
1.37665541394715 7.74376680450380 4.60035686084985
4.57846557794550 5.59278377890441 8.04121711900835
2.23165847453426 5.59988498024007 13.0847395359925
4.07774624464108 7.99610316805793 9.63699291643283
1.55787491753899 8.01064690318101 11.3476565978544
9.81372692212298 0.437968430321178 1.22181508114193
7.43410273657766 0.462570603637810 6.30165450179756
9.28659964927998 2.87788768467625 2.84487631858428
6.77456850291205 2.88919313136057 4.53669123977871
9.96901690186404 0.707205694281958 8.03335303460745
7.60645346397385 0.723109479799564 13.0924355093660
9.44627887236041 3.12166055575704 9.59888945507113
6.89189294407723 3.16147244904843 11.3582233739744
9.57966128530495 5.35273260691407 1.22129316318301
7.18799463322817 5.32517081343847 6.32006566524810
9.07676627901444 7.71415859318916 2.86100472610515
6.48731216193665 7.74361969320558 4.57310300631652
9.70240746787617 5.56895324669833 8.03121589381461
7.38364822491370 5.60735364770728 13.0749287577717
9.23504268538030 7.99486286534379 9.63727729493469
6.68470899772508 7.99823712764591 11.3641194329007
4.35162575201694 4.49627490171414 2.69989758262487
2.32976773900444 2.06958521292699 5.84691686345356
4.31697463007415 2.11317943561589 1.45610697753226
1.52331781843575 4.44844072066806 5.04041824779986
2.55943657013238 2.70083264339358 3.23134090970837
1.10612746980825 0.208455730455078 0.779812497138100
3.32154095460167 4.56507869239074 0.154414434406615
4.50188444691920 4.76773454555190 9.43796130951747
2.47871683478559 2.34878166309332 12.6015058432946
4.52742929185118 2.39182758293603 8.23403266860368
1.73880169547649 4.70674955276826 11.8108875696353
2.74017513521350 2.99158928562321 10.0094167610077
1.24297997985606 0.530789641627417 7.53239856650989
3.45370865092461 4.85896619956525 6.94569832320519
4.10486286603735 9.37002684931698 2.71104125846230
2.09563180089721 6.93087466866877 5.88250710821370
4.15697438792212 6.98153219205343 1.46263765163272
1.34480908362147 9.30042016356249 5.04255898717872
2.32718727171660 7.57700769994916 3.21312691374146
0.874226549140737 5.11356455448392 0.753579698370187
3.12054330684457 9.44488386766060 0.167363621836139
4.26087412369688 9.62298916780226 9.45118536188811
2.24868493189230 7.21554062050461 12.6292947221803
4.31580618312324 7.28093750858584 8.21602685845444
1.54093867198806 9.56873352257033 11.8561159296062
2.51534944844713 7.84022341140290 10.0205294813667
1.01292631528603 5.42103192318384 7.55731813151501
3.28863330258949 9.72067403055331 6.89904053839901
9.46880196777888 4.50360746583872 2.67357967990113
7.43817212224161 2.05973525396359 5.81464449008914
9.51551984581504 2.07875455578405 1.43334436392090
6.75464988574668 4.44932215112834 5.06931830044438
7.73015734984576 2.70381923814548 3.20262310763225
6.20848246089897 0.213486331087248 0.759265169999294
8.47581711170491 4.55917590308483 0.150207970015877
9.66978795315271 4.77603302277087 9.47238950426068
7.64189701165696 2.32685976082495 12.6396461629311
9.69902911790859 2.40264099478223 8.20601718302531
6.91893987968298 4.69855793285225 11.8371658853364
7.88874509248154 3.00020117497179 10.0242770936555
6.39330100664936 0.469721623851006 7.53733936834490
8.62967018981488 4.89670038166328 6.94799537032409
9.23460340679812 9.35169438248577 2.71176674109166
7.20965600498422 6.95076025503387 5.84838855081072
9.27518426968135 7.00193460805887 1.41834122891080
6.52152527472428 9.33548100248712 5.01812811848529
7.48015518252768 7.63484368950174 3.22609235073566
6.01562767455869 5.14387935530666 0.772925482215163
8.26993946679868 9.40487237957846 0.180832556785570
9.42968386511135 9.63512379311432 9.44161130033434
7.35229451585975 7.20994559455902 12.6387073247544
9.47331962527366 7.26139311867351 8.19994498451544
6.72281247169572 9.57506031986770 11.8139878841568
7.66723278944847 7.82478343245001 10.0183364399559
6.17331480787139 5.35174732438941 7.55711186892176
8.43536860706539 9.71250245077309 6.92109299126790
5.10230702633523 2.27593070520138 4.23817785268363
5.28246312420008 2.56269773360225 11.0257417158651
4.85285253868250 7.11641216508286 4.23858751741130
5.07386937356071 7.40984374955267 11.0146644705150
10.2430532243462 2.21689536713101 4.26489601830906
10.3966068793752 2.50166493373473 11.0646301840758
10.0428412035721 7.10961728461518 4.26049497437593
10.2028966527266 7.38451083251543 11.0197326575152
0.163271350808316 1.14120682367054 4.13353764963651
4.49176624383351 2.39374966923486 5.14105704133016
0.340022651866804 1.46293980106521 10.7179438181838
4.54267521199755 2.32487073759265 11.7577695633390
-5.254439050993995E-002 6.06900094065556 3.97857143552749
4.19625299987823 7.19151056511035 5.11406031202011
0.110891388230586 6.31518730325401 10.7337857823965
4.36789412930518 7.37835595371865 11.9062324964027
5.38082644037583 1.11706096319730 4.08893158947200
9.59387584296014 2.24582227263391 5.09449224678294
5.42779614706973 1.47684725728420 10.6943535799124
9.77750654096347 2.56420868369526 12.0230132314698
4.97210444127694 6.02877748210659 3.97817551046867
9.30336289387283 7.20218470802434 5.03912434265628
5.32244463593806 6.34263150824493 10.8436901489467
9.43543108012527 7.29781913099061 11.8003951048266
==================================================
Total energy (eV)
--------------------------------------------------
-811.355452920016
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.312783337026782 -1.64892470471852 -0.629246193391284
-0.339127421682093 2.44607946893348 0.564575150118571
-2.38191069515505 0.403472928553101 2.00537742501365
0.642495180541903 -0.420931222420060 0.684959310135111
0.126478678251975 0.420919668570287 -1.23325458510505
1.31459244687005 3.08676093997931 1.24111224806997
-1.18658867648574 1.83504372755549 1.65703514905268
1.70864073457417 -0.377837125961301 -1.28008307266337
1.02130023853243 -0.556892572510894 -2.14525790427318
-0.724603544236720 2.37538434727273 -0.124297353598420
-2.63278641404943 4.02604736701311 1.49786721557533
1.77054562982558 -0.986345102800658 -0.504775796764890
0.382799667118213 0.148522922927934 -1.58925155119217
0.137777565166645 1.59531126164479 -0.584824266894215
-0.594939264810891 0.938840789699358 0.540425533382083
0.630702865026262 -0.546628102031749 0.622688525614773
0.227503465602114 -0.862087453689691 0.716292456057876
0.612532882444267 1.40888250931453 3.023042847429545E-002
0.170568536136075 -9.733214520614181E-003 0.184438301605183
0.861261467933713 -0.352991019777750 0.506806810518131
0.503268379166829 0.268617206037552 -1.88802234424788
0.659501817869113 1.34732759140157 0.482245504571148
-0.538891207500518 1.71048414480212 2.62697200425800
2.93030261877166 -1.29358821944784 0.507326617265631
0.339109663814549 -1.02718648266384 -0.496043823903376
0.463778650110854 2.65976144799841 0.279352052714661
-1.37452689384898 1.77733589353283 0.516527926247505
2.48616463601550 0.135157320006877 -0.116539303570975
1.45616012835368 1.06591422291544 -0.761569634614375
-0.138943065416836 1.61800399644679 1.20383040387225
-0.852091391831931 0.859811238520675 -0.206665275794741
2.38478203410560 0.744288334088984 -0.313374094139630
7.637354429465064E-002 0.992440682701841 -1.08656433499857
6.571773136293122E-003 -0.855549206807230 -0.741954220187585
0.945484923603548 -2.38663564304852 -1.68946847872467
0.459734700432548 -8.965759006011884E-002 0.192670118743587
-0.274640920293499 0.189178220153058 0.152917452070385
-2.18206623920237 -0.180925929286289 0.517165213423899
1.68251238242291 1.56243376729892 1.17252744747096
3.748374617743425E-002 0.361688219152911 -0.481780645456235
0.318454777046010 -1.97754135089335 0.412265708336465
0.956238589111880 -3.58479241203717 -1.89680502176596
0.284855918263801 0.908963854979586 0.687248561266483
-1.88136783219823 -0.241281897326891 1.16645460880482
-1.47040163533345 -0.486677825784318 0.249782335462850
2.38339048269844 1.03671977365212 1.13314958319478
0.117144800354341 -8.936135132359538E-002 -1.36761448355798
-3.959433314890983E-002 -0.562962161223950 -1.07889539187779
0.705415511311853 -3.17959226853154 -2.11907657451919
0.214402157991200 0.568957356720085 0.301365860506289
-0.958451567384873 -0.299606950019205 1.13119976274377
-2.91000278191197 -0.250769228500389 1.19701813046226
0.507814452211716 1.63035104418574 0.405071675711975
6.107287077843010E-002 0.707379435679759 -0.746269519892552
0.339826096644050 -0.954022636162760 -0.564446849053134
0.636540234550101 -3.02297496930445 -0.953677741921774
-0.212079351280566 -0.517181962202187 -1.07907577674885
-1.42006170371788 -0.129578633457552 0.559703666949259
-2.42394960047898 -0.677419914633426 0.610962390980702
1.17378797564370 1.28943233442018 0.993305233751939
0.364320702735797 0.932281276589184 -1.56064668706602
0.244342754868031 -0.687685838413162 -0.271672893741579
0.602060310604882 -1.72477315111952 -0.393167334864345
-2.089105445698548E-002 -0.590916639608383 -0.863762291693978
-1.93432619123878 -8.246726381072987E-003 0.849275940855440
-1.61345671881868 -7.289760798578690E-002 0.383383783929437
1.40618460070923 1.72451590919499 0.682190499109278
-0.141531394447154 -8.524148049374168E-002 -1.07052506885022
-0.293893817780132 -0.302441766463601 -1.00229918479880
0.630597149292310 -3.10437620262728 -1.26948037414254
-4.473995360005031E-002 0.778643803943485 4.472508545536226E-002
-1.87418054149084 -0.187314473089233 0.680769094592286
-1.73417672699470 -0.124738742559954 0.532002314935666
1.09429710848796 0.708423255350948 0.478309037722942
0.582957294673786 1.06852663671928 -2.00051940509967
-9.748458872649640E-002 -1.01810469472607 -0.507468444503066
0.690614290686779 -2.64403962443770 -0.679151156600010
-0.148799131887054 -0.353848695058139 0.174778249437421
-1.27499570543636 -0.701188155426553 0.951288833858779
-2.41414523610524 -0.624039597889431 0.635026370301496
0.220830410554638 1.69309772293660 8.621857990254618E-002
-2.516515442307465E-003 0.151672073017947 -0.314828412784873
0.588742423263568 -0.883012241909523 -0.473363666163652
0.319783093871104 -2.41965108892266 -0.190538869999856
3.326036860871879E-002 0.203751931774143 0.206838122187214
-1.51109633115587 -0.124913733013696 0.884598111978406
-2.60101305487611 -0.152265405256508 0.812377010922113
0.567443523666594 1.70746274407059 0.669200132107116
1.46667271688598 -2.41754339018174 -0.126785381071943
-0.416966370592268 -2.52704064436864 -1.59770929298968
0.489915049148934 -1.59282768809909 0.454303056622319
-1.40496337681560 -1.40367355906548 0.831522982276550
1.41985523370413 -0.454082467829847 -1.37610287562941
-0.109730986343066 -0.468681973749618 -0.305991561457561
0.327539687525149 -0.495059947607923 -0.986310837768051
0.377144359132666 -1.36161440015742 -0.387040559326865
-0.312080190533304 0.104509218202390 -0.310895250624786
1.776906475582060E-002 -6.595133764587296E-002 0.107213545509471
-0.481927651730975 0.241573060017850 0.861152227617473
-0.417863634436300 0.618786579756106 1.37503218083637
-0.308111369631227 -0.321664918831101 0.498519576184710
5.272344882653098E-002 1.661310575151466E-002 0.134264683656279
-0.159678183419859 0.549507407252363 0.240729021298345
0.862096056966803 0.298330034779372 -0.640492116045712
-0.968559707417923 2.09695721989028 0.306338841740648
-0.726780452536947 0.395928605219493 1.44574156847188
0.399412284238007 0.824799949585673 0.189189112226379
0.591483478085156 -0.304829058139242 -1.21895339404963
4.727055217472916E-002 0.476670597422197 0.622441744117930
-6.331090498919061E-002 -0.225377816397836 0.921049210163854
-0.334482655745825 -8.313700799540073E-003 -0.133455257591206
0.523390956144844 0.335413450601570 0.510134394459117
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-35.1645807958090 -55.7599527925013 -18.7241962561891
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.3375142485788 -2.72171137791868 -7.22963324020688
**************************************************
Configuration num. 94
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3074295858885 5.738750318923791E-004 -4.730203241457509E-003
-0.462541635686877 9.73896453059195 9.156893050724924E-003
0.338240981737558 0.550720787584644 13.5618634833874
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64593288864684 0.494845491829957 1.25875121701918
2.30943298911333 0.441573980035623 6.28666094600440
4.18617213825165 2.89218288196256 2.83426738456693
1.62644796492880 2.86131374517112 4.56191508982191
4.82515076497428 0.684917310107596 8.01707167915696
2.45331940145470 0.683695039163240 13.0813543200881
4.29196699164689 3.13777026899324 9.61758596478518
1.73457904159828 3.13037865522004 11.3969258001250
4.41697158389242 5.32509812568710 1.28239052433077
2.03249468857449 5.28920803778193 6.32874798208666
3.94188254402214 7.65958382192947 2.85651816288822
1.38656283095101 7.73732563578416 4.61382253460197
4.58067340089511 5.58647047298152 8.03930483992680
2.23605567061853 5.61226037888119 13.0782817096576
4.07599349815048 8.00027114952920 9.64819157319806
1.57458703409636 8.00480323317016 11.3524675530592
9.82232959804280 0.433577780779073 1.19863835521294
7.43150914616077 0.468257805029014 6.28849758739567
9.28430014146674 2.89463512516649 2.84728289014417
6.79083564562174 2.89604593665622 4.52749797277663
9.97539909597856 0.705759862287480 8.02916987993719
7.60960385468405 0.725896968952022 13.1002395561937
9.43594405631831 3.12725696117081 9.59542542584913
6.88942189352188 3.16612584342728 11.3695260185882
9.59249458776360 5.36498954016694 1.19678635277723
7.18581785146415 5.33603939087636 6.31993376404522
9.08363207360148 7.71286403245662 2.87774992246517
6.49032433099511 7.74655859236709 4.57819166169579
9.69212756750160 5.55885404295094 8.02637452891069
7.38911334533749 5.61662211592452 13.0736458341227
9.23011953854363 7.99130817744681 9.64477262101913
6.69334016407559 7.98196225023186 11.3875935458539
4.35272606713128 4.48986589559620 2.69349229778492
2.33984812419749 2.07341845093796 5.85631143578732
4.28250640466864 2.09530766292067 1.45572025905301
1.49172322494725 4.45195355538306 5.03665814969683
2.55333430946362 2.68966383976740 3.23568886046293
1.10160804500091 0.188830196940016 0.788835440412586
3.32158451204458 4.57219047948909 0.149558593495576
4.50261440068154 4.76108964475093 9.42648233829154
2.48681021049122 2.34342812398221 12.5926697154095
4.52262294080407 2.36662861603668 8.23675461361906
1.73221035088661 4.71480200583784 11.8181909537800
2.72803498332883 2.98859919843351 10.0143606129171
1.22177661964825 0.533122921654166 7.53332679540030
3.43092201363521 4.87907660195225 6.95847528287827
4.11475766966122 9.37511490679288 2.72527844260037
2.10458459904290 6.92627762222869 5.89498462807152
4.16139524182952 6.95375718906532 1.45943587216422
1.33873942850802 9.31100028390719 5.05127443773758
2.31490454109564 7.56855365951321 3.21435925834973
0.862945982491350 5.10548950794703 0.738056387881908
3.13158215035370 9.46162538963425 0.174117032244592
4.24953320750053 9.62248398522142 9.43889556364798
2.24014835444728 7.21062054877023 12.6318318877349
4.32003229012138 7.25147408873725 8.21411729112087
1.54810523155524 9.57032132891875 11.8800781970299
2.51989416273328 7.83463576381902 10.0295330574935
0.996824056625216 5.42968613089677 7.55372505833921
3.30047147051719 9.73729253734205 6.89820977582787
9.45666478457428 4.50691897965673 2.65978883584234
7.43285899942663 2.04967734679600 5.79845422190689
9.50504778310856 2.03841257092227 1.42223343702855
6.76274230648958 4.45886134354862 5.08075585048277
7.71746354582587 2.71003311261188 3.20268918458808
6.17414566387831 0.195624482073932 0.764259115288424
8.47146421824282 4.56336219855271 0.150663753814255
9.67987269924534 4.78359562256633 9.47264670382197
7.65015283329511 2.31588175857987 12.6447341526454
9.70277585089779 2.38457362590455 8.19734282772964
6.92430700575519 4.69740070528522 11.8482121793864
7.87971453264268 3.00323805833085 10.0262507364551
6.38620435309362 0.443274923285580 7.54001823656786
8.61892366016956 4.93411159363979 6.95952508080977
9.22220350397374 9.34972858108542 2.71030489107758
7.19721055566521 6.94525264867487 5.85400081134257
9.27858802615206 6.98905948735445 1.40673085732961
6.52748140439836 9.35788125143710 5.01459826795948
7.46714738806338 7.65514262422205 3.22404006332873
6.01585076036778 5.15835405547967 0.771891747093928
8.26580425073887 9.40172981245234 0.196331998054089
9.42848632776929 9.62158774403476 9.43734480014439
7.33349039495153 7.19509968603362 12.6443708722464
9.47198856226904 7.23508919631281 8.18173890224067
6.74011829092983 9.57565083941789 11.8165944728014
7.66507114889323 7.81589722516235 10.0324878475663
6.16745346044544 5.33989232173455 7.56873778840188
8.43492850234248 9.73271548457594 6.92075124886085
5.11308866128912 2.25936045279888 4.23816715335249
5.28418754614233 2.56811473401487 11.0106540825042
4.85436333701219 7.09211755899685 4.22798251809330
5.07669980549248 7.40443707506404 11.0088347133954
10.2361264148885 2.18813530689095 4.27297350842179
10.3887357430327 2.47890629962412 11.0792235178637
10.0573234536621 7.10066260482000 4.26364085377292
10.2151776915846 7.37717438152026 11.0098526992663
0.113618828806105 1.10824441012681 4.19690130375474
4.55756576475534 2.44071171140748 5.17795402461317
0.313191743229550 1.42278259740544 10.6863370045812
4.58174826820068 2.25339342183071 11.7984663320196
-8.825325488682881E-002 6.05938636075527 3.93333992156962
4.24983100668683 7.20460486398718 5.15678506959227
9.647340143819289E-002 6.33681999971820 10.6969965859472
4.43212581647661 7.39639420630793 11.8928427869751
5.34623256374365 1.16081034782545 4.11482728221608
9.61042586686616 2.22126874145989 5.14854753128368
5.42285414918288 1.49856602930258 10.6707691636188
9.85972794485975 2.59702235937397 12.0631013268661
4.92092007074843 5.98788267988550 3.98528790781601
9.31447312915459 7.21735320397778 5.10593094791464
5.34234188324672 6.35412432771067 10.8561265338320
9.46912178222512 7.26934359918715 11.8270719246865
==================================================
Total energy (eV)
--------------------------------------------------
-811.867499173288
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.315213106253911 -2.18563974347237 0.175054544916357
-0.619329361773024 2.70966813567588 1.30010662922024
-2.98638517037539 -0.687340493597564 2.01266022843499
8.847567417853472E-002 -0.366399057405664 0.748064498314530
7.242191546021211E-002 0.904030043204998 -1.16332786267442
1.51963850235724 3.90298522093365 2.55957913013861
-1.38572495147367 1.20239491387533 1.24698084785118
1.60658734615200 2.982328394964568E-002 -1.96476834356983
0.944761518461598 -0.851239804047880 -2.48651280033165
-1.28646836012242 2.49138015051761 -0.472431091037402
-3.04459324320286 4.62176002982221 0.848204298903503
1.80060216963801 -0.789295839493597 -0.463100816856256
0.174285808942613 9.826960991386353E-002 -1.64451910707796
0.113142003136893 0.967665465293379 -0.338051714290617
-0.225823792557660 0.565226341837480 -0.513448986475100
8.914004385279004E-002 -0.147155979221939 0.523519805109829
2.207800625777284E-002 -1.28389576576323 1.48023411795306
0.628953059318815 1.36930435971633 0.899793879416810
0.210607895448966 -1.16694691624323 -0.213206065208833
0.274853860288289 -0.283087009138901 0.843069834579034
0.125921862959246 0.163768488110076 -1.81244555999201
0.279991657277763 1.19948839995788 0.779224868054564
-0.268622955789878 1.30510371392941 2.61713489877091
3.06236829789146 -1.72072340049920 0.297330594378089
-7.039260770550967E-002 -1.42704138391470 -9.515672136212359E-002
0.135395765462827 2.57275792324516 0.900821613266958
-1.68435702334041 1.89724998239545 -0.134621801565915
2.23350795256643 0.297820629782128 -0.400589571185707
1.94571247597867 1.38100112749865 -0.548366339537131
-0.297547628366528 0.875816734972555 1.62262988094760
-0.733078176010563 0.545657890611475 -1.09565932265137
1.90571644891081 1.61090258366766 -1.09189209798241
0.180163230932533 1.33418520389810 -1.00130296190177
1.666270664174110E-002 -0.837960405553195 -0.713620968484317
1.02850077052111 -1.59406930174149 -1.29267197571306
0.681161133354337 -0.278551341690097 0.343523860048776
0.344090570031946 0.383564673702123 -7.882600445628761E-002
-1.52018366450662 -0.194162331448000 -8.429700618921025E-002
1.71968955224692 1.56802544780184 1.23286944131003
6.854972713797499E-003 0.392620652327062 -0.234822906462008
0.407390329247789 -2.26092237084915 0.919694280791581
0.875949730175074 -3.06961641862717 -1.40802952358339
0.245078836102700 0.445373217767729 0.494152305602742
-1.71635861906637 -0.149675280846497 1.13767041400995
-0.441105371849406 -0.630380600878217 -0.345801896656681
2.94241350021586 0.635471550287073 1.22663279554880
1.229796636606632E-002 -0.504436003305890 -1.53956499858736
-9.898119050537556E-002 -0.384620916549441 -1.22206206983647
0.466295283624548 -2.32728014370589 -1.48110777805068
0.171711783782173 -0.112468072034549 -5.152592985761972E-002
-0.468761696085803 -0.276492812941698 1.00118744598257
-2.50977299990639 -0.207855987943056 1.08596602647945
0.120123007079179 1.39354609200712 9.893719056472337E-002
3.118628895474893E-002 0.305076264985544 -0.321235290202792
0.510777585632699 -0.628405663931192 -0.459742526724083
0.421943306403525 -2.11488008149151 -0.130966099931047
-0.498662372607014 -1.59703969167065 -2.12899539591140
-1.39668980269630 -0.113630996613183 0.507771590617488
-2.34609858439340 -0.849348549504458 0.581289519879241
0.787374602035096 0.981986208914936 0.720589340579992
0.513937663756407 1.09053034362722 -1.68292803921719
0.282735253024292 -0.344019008368946 -0.109560307375555
0.391412097709774 -0.397954950326395 0.400009196841743
-0.125580215367957 -1.10235550917258 -1.30430394484561
-1.22488214959216 8.454585749743146E-002 0.288365247736972
-0.227181057622864 -6.232710287627819E-002 -0.448153318389899
1.51165811346794 1.71949920339237 0.579089025226308
-0.285678824276340 -0.450184976439068 -0.945032561259391
-0.480804226561140 1.073108326367941E-002 -1.05474994920327
0.408939284891710 -2.37653961362413 -0.562983382189075
-8.937585897097616E-002 0.919154416744016 3.669009395003864E-002
-1.74814466368793 -8.306811107490174E-002 0.629251780816729
-1.17032817129292 -5.145800271107013E-002 7.168312672810752E-002
0.907122455264222 0.145649037514944 0.132247207788878
0.734054842558286 0.928411050903391 -2.09431689415255
-9.191200335002329E-002 -0.578745784936590 -0.568702721402714
0.543415484444318 -1.95226131648535 3.557090335625758E-002
-0.366617261039356 -1.23881718199401 -0.301321797204139
-0.791743376039050 -0.877213729580276 0.901632261210180
-2.24829718015659 -0.754789699458167 0.572743927945456
1.080003001892848E-003 1.48303629800139 -0.206780415679482
-2.150029804814250E-002 0.208857201985266 -0.292893800332901
0.912553575846403 -0.549352903373664 -0.195171146677906
4.857824481097617E-002 -1.50213622837079 0.812668465880907
-1.237754771957351E-002 -0.163842040355976 0.268457266044436
-1.37653643866094 -0.224356487819060 0.911378483426517
-2.18017734768795 -0.169556573399948 0.362221221215306
0.429094035054851 1.52824661128615 0.560572881801712
1.11371898369172 -0.639841959162710 0.286092837154872
-1.05316846168278 -2.59157184431512 -0.407415485921228
0.597829122586071 -1.63447914896858 1.36915731462641
-0.427768251176175 -0.845138648847659 0.366533851256964
1.00175204828552 0.127853913318380 -0.642917352339175
0.457030179092556 -0.526797944493531 -1.20955564176567
-0.822542645063176 -0.405616053050884 6.219312146584184E-002
8.609424226907754E-002 -0.768861728215513 0.242341752203244
-0.136125444365550 -9.520029032858759E-002 -0.615061481956210
-2.861069521589155E-002 -0.155269898792882 -0.248703714408558
-0.564405821613492 0.879956992826730 1.33296860224486
0.150414924643529 1.01263541707032 0.488590075335449
-0.189161161863465 -0.192884596697880 0.782007178527120
8.205548389284638E-002 -5.837193307355914E-002 -0.397768169036111
8.355543719901377E-002 -0.142246253977447 0.148743143721620
-7.001182680659691E-004 0.190661084665753 0.275682987452132
-0.604987015820082 0.706661963874621 0.125232732613526
-0.299662315282142 0.601323280766583 0.701773547852942
0.587474881620969 0.514202188415275 -6.276643091291495E-003
-4.152073554098473E-002 -0.539777369724915 -0.930645409774685
0.235642037331020 0.759528490725688 0.707153434861720
0.859470864454161 -0.454467986571875 -0.358452126513350
-0.341654578773658 -0.479482962064957 -0.269215885624665
0.731454095759676 0.396143663535345 9.909210658279334E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-31.1416063296807 -46.5615609391261 -25.8821988217762
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.3989898386916 -7.06536964285834 -2.63911541108874
**************************************************
Configuration num. 95
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3089085876860 9.105288065826694E-004 -6.186298120051502E-003
-0.462412971085726 9.73770319602420 1.171462822866009E-002
0.338296787007602 0.550811649200857 13.5641010107564
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64975239408049 0.498917010649854 1.24830533720880
2.31589275769531 0.447169150902375 6.28310439557684
4.19440875756468 2.90986119996318 2.83751051657894
1.63473718446533 2.84728422264886 4.56545214766762
4.83137024849310 0.672309242543796 8.00506201376929
2.45462691185651 0.683384227926788 13.0781956547835
4.28787102608189 3.15223747894190 9.62014881270026
1.72159484415255 3.11675897760174 11.4112624655176
4.42892875223272 5.32783867587395 1.28881849959649
2.02679745797565 5.28639547834209 6.33572949064295
3.94080827686591 7.65158132746927 2.86947430140134
1.39624000237357 7.73493353109179 4.62292524064135
4.58658382110921 5.58480616157997 8.03149879941460
2.24287264739365 5.61781988950545 13.0751880203014
4.07164117846612 8.00293045539898 9.66008230755978
1.59785085139652 8.00159431489710 11.3557596177154
9.83095272477787 0.431192026895177 1.18594366069904
7.42750064818590 0.474687093513201 6.27421367054646
9.28624536300768 2.91156828649462 2.85175298070957
6.80325274439762 2.90203463892448 4.52025935995952
9.98460983485593 0.701272918914785 8.01903196764966
7.60950110072845 0.731738306199490 13.1170739379549
9.43075952284364 3.13107894898964 9.59884378074356
6.89102459962100 3.17357594977407 11.3770876854589
9.60619061779136 5.36905011380301 1.17016660721790
7.18428129137233 5.34878080476744 6.32203502884015
9.08342523681152 7.71625189957677 2.88717884995218
6.49451931744196 7.75062302140456 4.58146147989750
9.68809838415932 5.55081925395855 8.02171680118509
7.39977053409751 5.62613377954997 13.0766471514761
9.21990741264972 7.99140562376601 9.65302834985046
6.70054263561846 7.96987238574288 11.4034168178995
4.35623782027869 4.48442546020647 2.69032329917528
2.34891464529832 2.07402939387535 5.86253057853678
4.25344601198103 2.07896833532074 1.45197490324045
1.46647985886320 4.44988501372389 5.04255534676498
2.55082825406264 2.67840683190778 3.24393572014229
1.09992984097237 0.172392932568058 0.795361923128800
3.33274631821038 4.57645315542998 0.142705174921202
4.50611896553909 4.76455604912334 9.41375429609054
2.49215911649674 2.33498156899295 12.5888229920813
4.51939812774288 2.34045284835839 8.24049199006151
1.71966951888980 4.72130440354589 11.8264766825520
2.71148968557947 2.98717108815251 10.0268210853207
1.20117604771288 0.536529284508190 7.53072569641491
3.41657696293116 4.90083208459171 6.97613852408387
4.12296131948968 9.37753822880406 2.73683995380155
2.10815237949997 6.93221915813896 5.90411596993837
4.16498856441068 6.92223168983860 1.46118398143659
1.32866741975335 9.32113697468638 5.05133394977587
2.30470767102515 7.55804043665414 3.21363145878907
0.846896974261747 5.10044235265434 0.734858270442941
3.14946029243927 9.48205115868490 0.175311142348594
4.24042231439374 9.61792600262332 9.42567805893925
2.23576719519111 7.20252311753793 12.6361348109461
4.31994838970996 7.21850814966571 8.21938762691125
1.54603052961741 9.57675177763255 11.8956736172433
2.51847234301512 7.84081257983303 10.0502623816665
0.974449330534943 5.44274991853813 7.55680477904758
3.31230459209476 9.75835295576685 6.90987302476188
9.44446272865016 4.50046029373459 2.64199389158123
7.43193516620057 2.04411999622897 5.78836152510177
9.49287306475384 2.00569676486763 1.41000012668243
6.77145570853808 4.46682685864866 5.09237396235816
7.70333919624348 2.71246771389166 3.21231871667086
6.14719647567154 0.188354751514703 0.769642725634950
8.46726427128153 4.57258487858857 0.151511434828874
9.69151392079829 4.78671107579265 9.47542522378516
7.65477567738730 2.30801917999911 12.6532679988036
9.70641375689354 2.36742989561646 8.19220324138384
6.92516269757916 4.70024149972098 11.8564516502583
7.86723181718193 3.00717353090123 10.0242530929428
6.37677875104368 0.423897502089165 7.54968904335067
8.60311272453609 4.97215506311146 6.96547860793523
9.21507961527832 9.34317439461021 2.70171059486439
7.19047362749827 6.94233433148056 5.85431307054838
9.28588624332148 6.96439720159303 1.38720712118795
6.53569432169345 9.38332889575144 5.01120881605538
7.44918110729855 7.67043886689354 3.22358880240131
6.01306015538443 5.17017615956114 0.770764224816938
8.26474356815300 9.39883866907439 0.198892819641957
9.42941115738544 9.60704262073281 9.43373182690616
7.32063222844331 7.17901327878910 12.6433151293808
9.47091442089438 7.19586337672421 8.16877836687249
6.76546993513782 9.56549593463386 11.8171702268965
7.65650078585216 7.80520322499688 10.0431844867266
6.16114945791075 5.32450859578287 7.57152762427318
8.43566513739563 9.75053659089315 6.92171132389527
5.13325792412928 2.24248034286049 4.24494851454477
5.27400659514274 2.55939077692262 10.9905802144768
4.84489344489002 7.05956823383055 4.21791784320008
5.08138498305032 7.39861375954622 11.0011014898387
10.2407678605525 2.15895696523486 4.28125840606990
10.3820827794020 2.46102142487190 11.0969384773127
10.0754799005048 7.09795574267624 4.26148998557856
10.2299309301269 7.36981347396380 11.0009326308480
10.3630584599747 1.05298206904839 4.25360652336508
4.61186796659483 2.49188218624838 5.19125608458531
0.268148923566140 1.38896287032863 10.7034539880094
4.63564007611613 2.23835166242103 11.8363675635160
-9.978859350091089E-002 6.03185080259405 3.89746557794047
4.32579666808299 7.24225461404465 5.20811153621330
0.113308673460879 6.37109052402826 10.6479302210297
4.48004063061214 7.39550689756735 11.8698759246415
5.29464903854575 1.21440060591939 4.11745034910822
9.59754141813008 2.26092400282666 5.20880871401606
5.43340800714783 1.52747397567311 10.6398226271404
9.94147625683398 2.61247078309712 12.0875048752489
4.90333699302180 5.99544288696984 3.95190397220432
9.33678501059193 7.20468232903550 5.14858062174509
5.36483023503277 6.32866486534109 10.8487772117782
9.50950564842945 7.24509783467947 11.8899188917908
==================================================
Total energy (eV)
--------------------------------------------------
-811.699847110674
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00847480651758 -2.21300817902647 0.950553787061513
-0.773253139265040 2.63642761223479 1.63798942611912
-3.03774879916109 -2.07620638459658 1.82894832349645
-0.313083935368408 -0.206062673164269 0.949636550285894
-5.048329693002377E-002 1.37011274331464 -0.649388587799789
1.81965396430472 4.22397765585308 3.43681958034791
-1.95285044385492 0.578576915709150 0.705532135426875
1.85865147638957 0.518858236004701 -2.32287743533464
0.835509117182234 -1.41947219698788 -2.92143315618952
-1.79383115633585 2.65364054848175 -0.478855072055593
-3.27267511009739 4.87431979358251 -3.478842322331247E-002
1.75149959314426 -0.620224940203573 -0.505024528831227
3.735831945607060E-003 -5.459509412561325E-002 -1.54078339716641
-1.156481466521672E-002 0.537056382929881 0.127858151231528
6.500896622073903E-002 0.297283813073246 -1.23595034383167
-0.924792052441327 0.193478277611031 0.953125750267303
-0.181618430026427 -1.74781199887746 1.68876422614151
0.736660207565476 1.49153507194410 2.05764347843981
-4.420114247953617E-002 -2.40484054289072 -0.384342536758035
-0.158645571840385 -0.176497905775436 1.47365270505164
-0.552798169314911 0.115661388727457 -1.38911980045621
0.119026455591864 0.663167737502815 0.451125651310192
-0.168859853756758 0.967795907625535 2.37731628371535
2.64719250124606 -2.07884851813129 5.230897974069690E-002
-0.621171217325964 -1.76683854967994 0.341444776955039
-0.204596747228175 2.38856098805388 1.13370301947333
-1.78134660157787 1.52980460840419 -0.764983551134683
1.70537208583069 0.400201864805616 -0.641039862209437
1.98139274251199 1.32655173970639 -0.220260064206682
-0.740427205775224 0.288139281977394 1.79714108685108
-0.592585150652290 1.259897026573557E-003 -1.56508633458206
1.51195764845032 2.01618294449871 -1.68293956074282
0.243837008070093 1.82399349400067 -0.912935574713125
6.816778099808374E-002 -0.777196957473704 -0.669240640448970
1.07217310056409 -0.826104508487203 -0.645760422969130
0.856872548667421 -0.481369585407363 0.397994277716822
0.771561836552098 0.533707410012926 -0.300311281803367
-1.05641699603120 -0.182139845426678 -0.421408777226859
1.52762035552809 1.58159153150913 1.26603156179919
-4.326223443070745E-002 0.180816699176906 6.205578624154245E-002
0.385910947829560 -2.22080849169484 1.17143663800914
0.754532286667425 -2.39240511971270 -0.879064868242643
0.212992354060450 -5.634470184664257E-002 0.367528009163202
-1.20890311627765 -1.211176021296268E-002 0.915898681646129
0.675911746290643 -0.775494429671990 -0.883715083987723
3.08923064217841 0.312389610794510 1.10803281355176
-7.137742086400985E-002 -0.784547147467026 -1.63797093128536
-0.107637932441062 -0.486901876040670 -1.18233475864254
0.183529988094486 -1.09163828830242 -0.655894873771049
0.305237776656858 -0.386403914817659 -3.790204227581873E-002
-0.173636218912979 -0.204625779238987 0.927036733283079
-1.49963730065986 -0.326038456382054 0.561150208972530
-0.462808092329427 1.09244001881470 -0.280413302483291
-2.451697794901226E-003 9.877922371971330E-003 5.979267148201937E-003
0.648711787066750 -0.315238823713724 -0.385093971831682
0.211885660218927 -1.13516323269762 0.382079191336669
-0.610905377593742 -2.37609761608266 -2.76675530486733
-0.835528732932091 -0.177541186452410 -0.122796971147270
-1.66429746269631 -1.07639038512281 0.131198926767602
0.107856282372605 0.587899225027832 0.111321257956111
0.655289117055916 1.48305538362566 -1.72260548879847
0.295738210150797 -3.692375760554248E-002 1.921155298244415E-002
0.218027013208662 0.718735063125712 1.01838644027138
-0.244767562118136 -1.50638239965717 -1.69121750865041
-0.154973678893665 0.142870766836564 -0.542499832141684
1.02067784487378 -0.142429102736130 -1.01485943714352
1.70681043908286 1.52377379619986 0.507272437893266
-0.411227933561697 -0.784968913285030 -0.905607398207547
-0.650435563810146 0.345723791368262 -1.17574140951710
0.237404478835038 -1.73009713835655 8.848153298976760E-002
-7.422734496702095E-002 0.948962475407613 0.111183694861995
-1.44087438135679 -2.910847760721890E-002 0.579692742070400
-0.278336789012764 -4.889604181631713E-002 -0.626187743316100
1.08564054857977 -0.396923021118113 2.292170332579078E-002
0.812959843816611 0.915535735740822 -2.05183296398893
-0.146472106634284 -0.136069263690176 -0.618184361410616
0.258162058270503 -0.924890989861118 0.909214459295323
-0.648682654356994 -2.21974167643681 -0.924817875592518
-0.183744445016823 -0.979259579957604 0.708402591620968
-1.90960174401987 -0.890488706831085 0.487506319914168
-5.634237875195791E-002 1.39245276696748 -0.218160679666300
-1.673917325846623E-002 0.451253174917933 -0.460427654858248
1.15944771321352 -0.208172008629966 7.759732643452859E-002
-0.258867424432753 -0.237518242320383 1.69139544090141
-4.638038902497398E-002 0.108005573583314 0.705078739042016
-1.10690355148418 -0.265622962391055 0.749670590015375
-1.89054687965261 -0.118675890741422 0.100932859083724
0.193160212310352 1.34087936964884 0.377698657461338
0.235963652158590 2.36899622535567 0.233237951035599
-0.344770101887714 -1.73106821886671 0.581358473796402
1.23340853496765 -0.192197257569599 2.43739306210576
0.636788804513932 -1.40197287216990 -0.484337617237245
-5.434492066129359E-002 0.248755786507984 0.561736577597968
0.731633787626328 -0.623618524905480 -2.11885903325569
-1.50398236145494 -1.11348434132247 0.317851582875469
-0.432684484544121 5.991209694647272E-002 1.29728479737078
-0.124813044587416 0.457162391266857 -0.681606738511324
-0.138987501790133 -0.299670348308321 -0.303105048357079
-0.470943937660608 1.12515298574910 1.44073138866787
6.599237105396431E-002 0.999073203957237 0.131444324772102
-0.163115394942434 0.584878585765288 1.10463458600901
-4.465948094779312E-002 -0.438944526083404 -0.963404614591491
0.207853187989006 -0.985882866433524 6.260026068847849E-002
-0.839714919759007 0.109659601803569 1.36358034998987
-7.610510242815405E-002 -1.86826890725763 -4.057720615917229E-002
0.658386032587513 0.469134974681705 -0.712029194138637
0.621663945249786 -0.221835048557747 -0.208238529626587
-0.774650016408680 -0.512140400067514 -0.205988797211231
0.304787405657392 -0.189624007678857 0.813721155774374
1.21499779293952 -0.502573949985689 -1.00908032864901
-0.546339109356958 0.207541706715987 -0.202629843478704
1.24403557824881 0.412697567269812 -0.899493739053539
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.1636441049472 -34.0062445920336 -31.9618918865316
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.47435114687582 -11.8615206243241 -1.37865991740666
**************************************************
Configuration num. 96
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3100774939134 1.596047089402263E-003 -7.697881647696775E-003
-0.462280068048366 9.73652574840870 1.457845185906509E-002
0.338345276333125 0.550890599064956 13.5660452033548
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64916396843711 0.500912184693572 1.23988379792076
2.31488530087096 0.450777066273380 6.27662657899675
4.20163381313947 2.92568278774192 2.84606566827163
1.63930792689168 2.83144994289500 4.57095581411371
4.83988893283270 0.657813286190102 7.99190806532861
2.46568185688825 0.693648570254544 13.0776802604076
4.28129200179222 3.16838408869353 9.61519994373185
1.71242256046137 3.10041963448607 11.4176916986895
4.43972062782367 5.32884512489525 1.29088949300071
2.02226132620361 5.29343143682567 6.33698504418269
3.93504872016827 7.65173371863076 2.88316067623964
1.40919387652548 7.72733151016559 4.62760980068666
4.59142390590613 5.58545747641747 8.02232321290412
2.24839115394611 5.62508106551731 13.0711206821134
4.06894787277955 8.00244904714534 9.67247251942695
1.61652053237686 8.00249562626061 11.3544856899814
9.83265321864482 0.427711767096819 1.17301686898054
7.42410991432348 0.482712407338602 6.26196073482966
9.28377975763945 2.92819467127174 2.85548071864518
6.81446204697775 2.90757740423128 4.51337146970694
9.99422665574191 0.695409012369785 8.01317904732009
7.61093981217036 0.737099384504891 13.1342567571375
9.43407232255339 3.13753121026902 9.60267870706661
6.89947516884466 3.17651766218546 11.3857868749248
9.62388011615357 5.37018392563259 1.14216865922443
7.17916667021076 5.35725768374175 6.33142395554274
9.08200029074462 7.72231168917072 2.89223797377268
6.49824805067871 7.76050307449584 4.57956194811486
9.68716576546684 5.54694505636595 8.01470852072881
7.41057430217467 5.63935200036251 13.0806760783381
9.21521595022480 7.99069553113036 9.65697080708891
6.70964492691628 7.95734049574355 11.4172874328773
4.35516218096104 4.48459096499327 2.68345289194372
2.36522295189996 2.07659472618066 5.86885526120021
4.23001074956938 2.06290717430504 1.45124067208508
1.44660989524101 4.44893206364180 5.04734563546158
2.54490766346822 2.67005829519793 3.24954301393164
1.09369719597647 0.153320380771634 0.801372791515308
3.34164000726093 4.58373524384649 0.140428371248841
4.51237520486929 4.76018267283179 9.40646431287320
2.49860356022463 2.32033357794427 12.5856631386471
4.52128230591687 2.31046366448457 8.24034031458979
1.70295095406198 4.73434737570114 11.8331797473214
2.69309764381215 2.99362900995897 10.0423072745885
1.18102232680726 0.546292979374476 7.51902792300154
3.41138811174660 4.92416840087646 6.99215787241166
4.13532790934119 9.37890235173180 2.74744248448097
2.11487619740881 6.94306345231752 5.91417427357380
4.15979834627100 6.89485420267890 1.45601000847536
1.32889377129195 9.32672779032720 5.05312600045500
2.30488431902423 7.55248661149667 3.21859857956055
0.840066195042202 5.09163530803068 0.731699071418943
3.16391489635234 9.50309699884106 0.172267951171042
4.23468215163729 9.60603885879782 9.40940593182159
2.22991480709366 7.19493474746601 12.6370010267521
4.31959235199779 7.18722867954836 8.22734672394017
1.53790369303604 9.57154850116399 11.9034420270056
2.51681042749976 7.84565309391134 10.0707192177521
0.947030209689052 5.45551328064541 7.55688938100211
3.32716255922146 9.77639609106970 6.92099535080403
9.43244928880258 4.49911059021137 2.61867710985909
7.43449750597606 2.03179574023251 5.77567306204653
9.48327756545962 1.97891182775221 1.40384930552755
6.79049969873979 4.47449929789286 5.09335555988146
7.67717093980913 2.71732757620704 3.22152356540568
6.12947088895695 0.180929180545229 0.774130526530175
8.46888050594346 4.58243051652224 0.153611840663190
9.70016150468237 4.78924177368582 9.47941824929172
7.66141972305907 2.30810386225869 12.6627210081089
9.70959763908707 2.35159160994745 8.18719893314431
6.93212244367055 4.70492818925710 11.8590000374020
7.84690929982931 3.01124952450220 10.0184382334073
6.37451063349581 0.409486527385986 7.55438381275956
8.59479510987036 5.00712973193631 6.97385019186515
9.20974861545469 9.34040182688939 2.69045419071726
7.19184437507715 6.93630831574312 5.85204558364334
9.28913786014956 6.94545289247705 1.37401894073327
6.55478887201926 9.40235236349333 5.00724445164502
7.43256028869583 7.68102570221654 3.22863747578713
6.00947043671733 5.18175594020197 0.778793968939995
8.26032646737596 9.39637298312738 0.209784606898609
9.42301656390331 9.59785821022698 9.43088815258345
7.31591966479883 7.16133582306768 12.6383450191318
9.46642951964301 7.15774347724879 8.15598520999906
6.78952336129137 9.55506490848481 11.8213564326822
7.64592242699579 7.79338892420632 10.0630609259753
6.14776967471105 5.30931961793117 7.57746014521470
8.43907690160415 9.77623389837414 6.92559923581495
5.15378674197114 2.24412265869988 4.25424165872287
5.27500751533158 2.55234846701572 10.9700649877173
4.84143072851451 7.03674542400386 4.21899823898089
5.08696379506701 7.38248454522571 10.9947117982970
10.2408142817623 2.13244090429005 4.29735080570978
10.3829790791204 2.44431283620492 11.0929603493110
10.0835898200784 7.09436826521079 4.25831326504798
10.2468282050040 7.36535830194206 10.9980130347536
10.2932844737007 1.04118334403370 4.32346378668010
4.68846060332835 2.52767567092190 5.16894762378849
0.248420430122808 1.41662071901674 10.7356664991711
4.70571882116909 2.30003252916493 11.8942653002438
-9.313243164318429E-002 6.06182112715682 3.89308344653817
4.39634935182818 7.28618192075892 5.25648337858807
0.113875860015691 6.36379762493182 10.6306428111531
4.50285368181946 7.39124135408267 11.9083543684921
5.25756226835600 1.19215783852438 4.13954403409017
9.58641446214772 2.28024807236556 5.25298809037577
5.46102888113461 1.51950900199994 10.5967589932337
9.97521168307657 2.62755110980736 12.1137470304028
4.89365393505638 5.99872451601417 3.94606847532611
9.42860886783374 7.19234676740886 5.12019218171187
5.37656495785784 6.32062187195268 10.8249642595474
9.63940456505586 7.27080940338766 11.9033340395927
==================================================
Total energy (eV)
--------------------------------------------------
-811.548143880736
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.29603153167220 -2.15909106239672 1.57352204872285
-0.414169587436255 2.61974442367380 2.09642788714629
-3.12381926857251 -3.14960366577623 1.49318550509065
-0.585974523920272 3.367745582760209E-002 1.12573862361027
-6.758088229858182E-002 1.77890503941045 -0.110827847158439
1.38995772041915 3.60386289537434 3.43489719781156
-2.13427260631191 -0.346360972913343 0.452582291083523
2.01331388851706 1.30581722075880 -2.24714684214943
0.641046196367221 -1.84014260034530 -3.21848594428319
-2.04780263046800 2.54560201075905 -0.188743317343493
-2.95577039860368 4.63773519574832 -0.844153111531063
1.48870939314554 -0.253103468608361 -0.556726407672120
-0.246613101828521 -0.420095585967000 -1.11508738647589
4.574258472760398E-002 0.125245877169686 0.451320216795119
0.213914480155294 3.858843622368715E-002 -1.63628027896404
-1.77123343263536 0.241208773670824 1.46965583812689
-0.137295859985407 -2.06205593899564 1.89974872615624
1.01948156355376 1.41042198609457 3.07691126932775
-0.405334607700312 -3.32439096720450 -0.370357090557882
-0.615896410504661 -6.056320838441587E-002 2.40728859447741
-1.37619395401727 0.277089559544223 -1.04877654711590
-6.376345396676508E-002 0.262895113031377 6.357025650641190E-002
-0.603941514061055 0.625849036227107 1.97914603463098
2.25966677669188 -2.08074974839429 -0.330731084675473
-1.26837649148777 -1.86817819819493 0.810458961375233
-0.344203048142474 2.21486701608459 1.03461231924305
-1.89770610395807 1.24609684667373 -1.18936628289244
1.43231404856521 0.184472075840327 -0.419575736468947
1.86474907829408 0.958190968594724 0.316149235728803
-1.12434111065531 -0.578467099640686 1.97909046087603
-0.704576919478254 -0.504753055935257 -1.64660250243468
0.963370190053793 2.40488448039246 -2.08060176472656
0.271822885291630 2.02764994810767 -0.697529619232926
4.810574272454412E-002 -0.754019795756250 -0.676430170582286
1.08514596029537 -0.122605457333092 -5.211435389547337E-002
1.02065969247908 -0.626164153878592 0.448985449330040
1.11491021800843 0.635704581322348 -0.432154975589274
-0.510763203966474 -0.126415795126992 -0.851444485413710
1.32304070472246 1.51917911782058 1.17824309367562
-9.207288538414618E-002 0.424033243953866 1.057105736911882E-002
0.293238942460465 -1.85110809819428 1.15293334737480
0.561320838107175 -1.63128779953894 -0.324520204462573
0.208119697335820 -0.834741028830513 0.176416660385052
-0.608759644457576 1.912843591892647E-002 0.559255117540841
1.73591569928154 -0.953822089107230 -1.26089827851497
2.75414233314737 6.843961710733375E-002 0.802837251112239
-0.192767640656970 -0.973706828081761 -1.71180466228975
-0.143436037074469 -0.613883370511488 -1.15602593620452
-0.115943798937866 0.229430715049392 0.300467953623161
0.317635567984203 -0.740248715277862 -0.206501597457420
-0.171466404474968 -0.186130036972437 0.840379262579136
-0.668711645807133 -0.403082077537334 0.229241951974688
-0.825351993694711 0.765127013109074 -0.521348597676495
5.683197441810153E-003 -0.144498362378023 0.308720966582091
0.740249202434589 3.521461089933248E-002 -0.317075151343535
2.618063588098853E-002 -0.161707691127974 0.770120478992309
-0.409823138067692 -2.08678170348606 -2.38175874457559
-8.220587475326158E-002 -0.247527054843119 -0.987235436819957
-0.602603767488669 -1.29162822513391 -0.481021811625566
-0.844109152778768 0.213360199498620 -0.664146807974661
0.772386598385699 1.64193879864791 -1.60433404470602
0.258309979484024 0.539541694878068 1.089434534833884E-002
4.424397039208060E-002 1.63855336166948 1.41561166445341
-0.318523715404284 -1.68880158056843 -1.70470493895752
1.33041239249454 0.145549838063223 -1.75826653001895
1.84951059751400 -0.178399611102204 -1.37107057294639
1.74603817507327 1.35231895592010 0.349887201564029
-0.467869387583700 -0.956511579547474 -0.951993895813267
-0.727027290141522 0.400918869938308 -1.15398974686649
0.115747578791034 -1.13361395379366 0.664274291291478
-3.558292896616188E-002 0.979162587849812 0.333873160284258
-0.594407667174685 6.799659893442214E-003 0.412823153929321
0.359976999048207 -8.313404658407653E-002 -1.09451829938289
0.904627330260965 -0.919846489883681 -0.228986112990575
0.820355213579429 0.826958650677042 -1.87726763096380
-0.321726411931771 0.293045699161407 -0.739140549704700
0.110967203372598 -0.215523879546098 1.41766817889654
-0.928630998992910 -2.92109439837600 -1.46747536665375
0.485833249405405 -1.00277848110184 0.309848171288563
-1.32998208434989 -1.01999210353910 0.168725825465546
-0.151783615933216 1.26055820353965 -0.349656795955919
4.422313604092457E-002 0.506120143736927 -0.512606472443119
1.35518152652246 0.281781570786232 0.376788282532865
-0.534243746159758 1.18868002346412 2.41650573283750
-8.800255380708959E-002 0.349609955987004 1.07520831509540
-0.414383473629644 -0.273169603346056 0.264858434162789
-1.35404588867676 -0.123418567311605 -0.255161327421530
-7.068753902306038E-002 1.07308468364119 0.138305240548243
0.493062502113931 1.61708753561964 -1.21551890147484
0.173219458053869 -1.71717575242122 1.08223657200455
1.45656945727311 1.12909157408056 3.11298852730080
0.284505845188489 -1.12793761223091 0.524428841127479
-0.749394103096733 1.32812426327888 1.05346403364083
0.191813269710558 0.787789699277635 -1.03369142185311
-0.350646662740868 -0.439407510921233 -0.825950474488570
0.520772608697702 0.231161473734955 8.823911669534697E-002
4.911023716972616E-002 -0.135560231112261 -0.859697215412971
-0.986029928849081 2.916647097361859E-002 0.992977632817361
-0.249232004676878 -0.223901397880924 0.971832667122970
-2.799836140061841E-002 0.683628455944841 -0.392474868224692
-4.926770342217985E-002 -0.245864750807468 0.857623032247830
-0.167512177757384 -0.799844685241941 -1.48037073637848
0.210852476416866 -0.819096810041572 0.197235942060149
-0.355415152407736 -1.399747571678952E-003 0.467783827368586
-8.596269276610340E-002 -1.19925903622033 1.886767000333581E-002
1.08298191754609 0.440028052405738 -1.33733525501019
0.325116703978429 0.147093474506199 0.180900463298399
-0.702690532332229 -0.619972925998612 -0.711121098583279
0.360051545660089 -0.960436945379005 0.827014680349651
-0.149811415846283 -0.389732072090904 0.455483426547955
-0.569300718527275 0.126739689888773 -0.120245369705191
3.608013416272503E-002 0.162800032811456 0.119307705614028
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.8056507010532 -20.6143918702913 -32.9112877866937
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.35135443419378 -15.7920727907807 -5.31529288750176
**************************************************
Configuration num. 97
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3108017345701 2.207401183036604E-003 -9.302865490694839E-003
-0.462171277378749 9.73575709904521 1.726785935007613E-002
0.338395573780300 0.550972492895740 13.5680618930789
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.65248493250400 0.501405790295381 1.23269508879518
2.31374774256654 0.454197141538712 6.27508504340544
4.20303028446328 2.93427695479241 2.85190264270257
1.64219028393507 2.81287475630868 4.58030882749072
4.84730631623788 0.649927411463872 7.97120289608126
2.47675120895893 0.704880774081206 13.0768280543528
4.27246283656675 3.17903104996109 9.60823285319781
1.70121555267086 3.09553522365541 11.4223834091527
4.44858336724144 5.32666193039933 1.28859003775086
2.01315193585750 5.30497374065062 6.34066112063855
3.92716692119972 7.65382061516682 2.89714265452905
1.42529399920385 7.71725666953079 4.62915926765149
4.58884161262612 5.58470263880842 8.01827284669241
2.24978103217419 5.63186351106487 13.0715452576611
4.07058785595608 8.00527003439675 9.67817733147480
1.63341081569873 8.01028151075284 11.3555399648599
9.83132987960752 0.421767122514999 1.16090855095869
7.42330447270507 0.492871209163862 6.25997391404017
9.27912919404968 2.93918399979065 2.85210365361073
6.82733943990338 2.90648584900716 4.51217087990107
10.0059382349402 0.695165197473702 8.00505817013138
7.60971990671620 0.737940392339867 13.1484160174093
9.43399990602969 3.13808511704362 9.60764857316970
6.91221674386099 3.18229731019557 11.3923322094610
9.63404154345627 5.36763340336901 1.12211282077691
7.17586630354787 5.36815776127922 6.34240502822806
9.07565193220003 7.73200574778034 2.89294739037108
6.49923519166553 7.77621813824303 4.57481788389989
9.68578911410508 5.54330688503746 8.00764213366332
7.41824405551934 5.65196553424172 13.0853742295770
9.21025059749537 7.98757414785441 9.65827301842989
6.71633458547396 7.95103548883691 11.4239171096176
4.35505564408190 4.48826118907839 2.67444755435430
2.38533240106898 2.08699017575720 5.87771834508801
4.20823119352225 2.04301012203036 1.45245485551707
1.42871719150475 4.45046141151052 5.05244034018496
2.54001055599039 2.66598226299354 3.24961559628081
1.08423229370566 0.131670540440767 0.804139499817907
3.34288784697021 4.60184288956009 0.135427618619830
4.51163988942412 4.75415403176984 9.39295435009170
2.50133619734177 2.30533342276941 12.5854494186301
4.52475726836866 2.28168858857757 8.23887775214713
1.68896865016453 4.74659149170192 11.8382350518338
2.67046630253148 2.99737238864487 10.0596721493150
1.16980970300576 0.551719934222211 7.50632470534409
3.41083326733741 4.95119135716385 7.01234026725432
4.14805755552910 9.38173001827953 2.75346751017959
2.11969259037687 6.95149234876223 5.91832344255640
4.14963845243509 6.87393513675106 1.45428917839236
1.32905102827561 9.33200026807812 5.05555218991529
2.30581509952772 7.54536500068398 3.22982311165847
0.832214445249673 5.08057189990080 0.732767787688185
3.17468231901039 9.52664580160093 0.167691197197939
4.23173684133414 9.59573232866804 9.39100900852538
2.22620212398289 7.17871378596889 12.6442567292560
4.32267040494698 7.16029393598356 8.23429020317146
1.53017238451794 9.56125546499162 11.9023321335374
2.51963267270519 7.83978196526720 10.0844878984650
0.916609376747067 5.45899450854764 7.56302138569020
3.33801977756188 9.78586456024992 6.92462210521744
9.42314331706064 4.49554168897494 2.59255803478887
7.43771677342939 2.02485003812620 5.76538655142343
9.47118706838800 1.95369455068803 1.39811107204892
6.80857486986471 4.48083072604016 5.10346992276180
7.65636068531485 2.72063350856814 3.22329538685101
6.11699419831723 0.167157980399775 0.769259318958344
8.46831862876770 4.59800655510685 0.147658466468006
9.70351089311453 4.78809598916239 9.48734200830019
7.65762156535787 2.30725565335974 12.6690327003724
9.70828147967864 2.33744713203961 8.18036984100337
6.93448006174178 4.71237964879049 11.8625257037553
7.82468318670537 3.01986763566092 10.0196319925545
6.36904324124561 0.392838532825376 7.55291588395729
8.59659559218339 5.04140654529451 6.98217218321777
9.21126419941115 9.33705925091048 2.67487311409999
7.19336483553350 6.93318681032585 5.84249258833421
9.29227972808775 6.93064294345114 1.35890643659671
6.56817377227233 9.40402399399846 4.99857160021523
7.42755591346579 7.68791343766931 3.23413702741562
5.99565416171299 5.19897203442238 0.790775344787104
8.26436333865911 9.39565956432528 0.213441316486328
9.41657327100475 9.58691958870375 9.42680316932334
7.32588852800889 7.14922873464384 12.6327508736043
9.45913177903524 7.13366876134274 8.15898569817147
6.80748347373106 9.54837392477725 11.8315037472874
7.62447331957710 7.79142761911228 10.0882381589389
6.13028826783559 5.29424647789103 7.58476947775525
8.45417667759994 9.80136734462088 6.92936269404513
5.17268232337631 2.25029200564138 4.26004038814111
5.26958173821194 2.54608902378290 10.9603858938335
4.84411977760497 7.01662065601988 4.22530057398675
5.09147334920128 7.36276353241833 10.9913677399011
10.2393381530456 2.11657517437803 4.31142956531273
10.3858242604230 2.43249411177251 11.0845814039127
10.0857518870380 7.08030953058695 4.24974391690022
-4.984240734931551E-002 7.35454967389457 10.9935104364028
10.2373070473266 1.05157118118205 4.34860565928740
4.72107145731160 2.56619568941662 5.16488931697789
10.5157874514992 1.44467600118644 10.8025988189590
4.77302388633960 2.39181275509725 11.9383249053621
-7.022662875362413E-002 6.07053560340346 3.95673290280594
4.42661292859992 7.26835982585662 5.27792469943782
0.113043145972296 6.30203392608261 10.6262099575471
4.48968217010918 7.38505126238240 11.9347206385964
5.22758988175552 1.13762188157348 4.15334974752544
9.63238937696436 2.35897918009366 5.21211337967580
5.49342153821112 1.53754615136441 10.5577045205213
10.0239243261492 2.63677427359205 12.1095445305799
4.87040657565245 5.96126399406563 3.98472959425601
9.52552744525969 7.16201027097858 5.07823603960198
5.35952114667108 6.29345132874175 10.8008718184010
9.75859842962648 7.31110546597904 11.9122405252113
==================================================
Total energy (eV)
--------------------------------------------------
-811.144876390852
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.51851288098684 -2.16226392582808 1.99875842355023
-0.117022076553821 2.59369113471688 2.19786781766497
-3.08214868824842 -3.60851799761146 1.26390567553167
-0.618530125187881 0.411773632664433 0.904634274273981
-0.227094136932183 1.82584754056263 0.636124017062225
0.821839443005112 2.69434426541717 3.20198646771424
-2.19919805105590 -1.06026566953406 0.437739261262532
2.28379915532003 1.67613696757042 -1.95683861421347
0.144260337249076 -1.85504721300137 -3.28649739923091
-1.97372071751966 2.25026419496804 0.169598592425478
-2.43690157797132 4.14826770664883 -1.38858448083848
0.805031467630708 0.214731180418690 -0.587405181741642
-0.208687678828812 -0.554110707715217 -0.930799123521142
-3.248139374554533E-002 -0.368018348723023 0.751248911277803
0.322671484823048 -0.335674113401926 -1.75056138439844
-2.38784040350442 -0.361471528630944 1.71112377993806
2.773863811096981E-002 -2.25908649039784 1.98903534368935
1.25668588161374 0.851555829876278 3.12107086526071
-0.533560987652044 -3.90099701240916 -0.378208100630722
-1.09574854275324 0.334213806070697 3.05101440149814
-2.02046159913722 0.186450506184853 -0.469044218090105
5.514443845386907E-004 1.107670982919490E-002 -0.276145604192351
-0.926719837036036 0.480339456540271 1.52882667152087
1.54862905467720 -1.99722824127087 -0.462330249961094
-1.77593891268143 -1.73831317762856 1.09595545601241
-0.477585785481889 2.14698043668648 1.07998306189488
-1.71478102949554 0.574753373555676 -1.45640408495890
1.28573787344827 -0.420944827934517 -0.154592879600894
1.66724098249755 0.877376361223891 1.25694174566164
-1.59881695428692 -1.13586655660546 2.14960144750059
-1.02802053943412 -0.921172071916303 -1.43437879736072
0.349370539590281 2.45963750082868 -1.79267651345024
0.212964433156056 1.76129025062641 -0.416629427289882
-1.326948715503082E-002 -0.908945040967052 -0.612387947602924
1.11006113708693 0.519653618237548 0.336694210446145
1.16360011535209 -0.783493944975155 0.545154257046520
1.21366209843950 0.688018385546574 -0.318732872861520
5.050486886086481E-002 -4.626459066567312E-002 -1.26598630429136
1.35020205240050 1.25453623311062 1.16871502475932
-0.180757031454469 0.430607754991851 0.262208500843039
7.524395486323604E-002 -1.27161059717442 0.889344268069935
0.362767789852504 -0.867800378456186 0.105163476463702
0.173466919572389 -1.44033878536031 4.454099036973923E-002
8.238671693669426E-002 5.498143474869086E-002 7.601630298492652E-002
2.55005923676019 -1.02526362917588 -1.46252111875055
1.90365455657537 -0.185467358470175 0.219603903687389
-0.306436507016620 -1.20177044654787 -1.68211687832551
-0.136763353590980 -0.788961819472572 -0.951098252611206
-0.372254382575496 1.23738521297248 0.985335143607386
0.359692293494220 -1.03503154371449 -0.326915749281047
-9.988546019191025E-002 -0.136315349844496 0.617645373434190
5.517830339069704E-002 -0.522681036639685 -7.105570079783292E-002
-1.08542089706672 0.430761430586365 -0.715006227616299
3.533724746403500E-002 -6.661099437111492E-002 0.393846741716200
0.652098339520864 0.903343951900580 -0.626489702148325
-0.146547705901165 0.779612876803451 1.04522530120507
-9.772259356534543E-002 -1.27118179121765 -1.58435829423793
0.535829295315594 -0.240119699022585 -1.58125745109006
0.709360290542926 -1.41625672392027 -1.17066610721125
-1.56203706608500 -6.452897027773187E-002 -1.28244052321925
0.792543207329725 1.70205626563440 -1.40563992843849
0.336105872211205 0.783390621028737 0.139226033065180
-8.653617662958965E-002 2.37769664450440 1.66931634280722
-0.362869891909695 -2.05743451676568 -1.86248384118273
2.36252179742656 0.126455666920451 -2.62616279381890
2.37186058273648 -0.186803184370268 -1.45884648488446
1.86528537785218 1.05907023308345 0.346843470202029
-0.514958133518237 -1.13426789098644 -1.09572825608685
-0.697959714412562 0.406022339051268 -1.08921632404858
1.377646855661619E-002 -0.543595079398164 1.17729581458882
-1.760408244246622E-002 0.908431960646483 0.498697774951881
0.291121721376599 -4.682924656130018E-002 5.383505140237881E-002
1.04622346132758 -8.206407071751713E-002 -1.46641159470214
0.290900711635635 -1.41249638265026 -0.722841090232349
0.794485975327692 0.826816073549144 -1.58646154428802
-0.412393769389513 0.549060730606158 -0.704966782435897
-2.463104217532068E-002 0.340563965970088 1.80541121678814
-0.900559120966317 -2.56443263881316 -1.12903462330327
0.731430318382307 -0.953140675602007 -1.194156544150131E-002
-0.321470190249715 -1.18907196768828 -0.434251519130546
-0.461270673284878 1.13524869890204 -0.553394404662749
0.124047184167025 0.752763026915254 -0.663280751955766
1.35374052426484 0.837739399272510 0.464702963311912
-0.712893701520069 2.04450829863154 2.69507964611771
-0.182010618274608 0.466848326098802 1.21826741156454
0.682559035672395 -0.264117510142726 -0.662834779993907
-0.658768763124502 -0.122442887626638 -0.674272139319799
-0.635082036480516 0.837665001860662 -0.252846425778244
0.224146169997037 -0.122753162255537 -1.67896908262424
0.862640129713911 -0.944684812391305 1.09706009963720
1.39156257497133 1.07938326305389 3.07618811876894
-0.222781123634469 -1.00394913345687 1.39172769786294
-0.202035090998819 2.49319342636549 -0.205168094833585
-0.238725349196513 2.86485526579296 -0.287607588085279
1.71080546455586 0.599965180358810 -3.00350741077103
1.53555306501874 -0.665504932211377 -1.25494322229449
5.542708691552560E-002 -1.05173292144542 -0.755555846076411
-1.14450545611570 6.931321294685930E-002 1.21206736203470
0.140492427999730 -2.50239410489896 0.127023698672456
-0.349609731976747 0.157587124513729 -0.480745027637734
9.840528982795142E-002 -1.41667116188369 0.182700906311929
-0.238357490375339 -0.716281916424083 -1.55930425534513
3.706703462467693E-002 0.537649036432811 0.658375491449445
0.208637836535017 -9.654394201469904E-002 -0.437534746631930
-0.138223452590583 0.673507385528543 0.191611505647300
0.307658292586011 0.391357350262833 -0.198775454455663
6.961692166915709E-002 -6.237444154215844E-002 0.491502049206943
-1.01151294702330 -0.457809346760239 -0.413602663514207
0.445375313302504 -0.564077469874359 0.748322506695986
-2.28927761995914 -1.001401280771915E-003 3.34185567243465
-0.543449896984649 0.347538368819565 2.118736418788822E-002
-0.943076294540511 -1.594929903240082E-002 1.20135364519574
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.16060588409564 -10.3526804054539 -27.4442699201654
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.34837703011253 -18.0150100227678 -12.4172984651733
**************************************************
Configuration num. 98
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3112932334709 2.879339771787687E-003 -1.073877852011917E-002
-0.462055723014159 9.73473922923757 1.976824528867344E-002
0.338447257360240 0.551056643614861 13.5701341601705
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64761564501183 0.498136261299346 1.22896826253460
2.30834518325544 0.461953230735489 6.27724272295185
4.19661350776752 2.94027980515513 2.86589857181569
1.64747501433805 2.80186387058072 4.59217238492570
4.85828385040486 0.638231755985867 7.95508415015343
2.48844281733533 0.721112337449319 13.0805932883035
4.25436057442972 3.18636995534208 9.60793241216094
1.68761354394098 3.09853661077123 11.4192716324887
4.45481023133833 5.33032424616840 1.28556998869063
2.00178762244482 5.31961479135500 6.34429200214686
3.90805736369202 7.66042466475886 2.91435796948152
1.44209808670484 7.71129374107480 4.63043112628984
4.58096521020943 5.58398827315823 8.01338086896631
2.25094925252464 5.63719446056544 13.0723567008048
4.07253732048535 8.00732531110603 9.68505238041280
1.64686092686703 8.01641344313528 11.3595481135369
9.83256873205904 0.414602266095691 1.15232474257956
7.41997706831893 0.508578777581673 6.26570905904868
9.27136489580261 2.94809073075029 2.85043894821705
6.84277529952755 2.91138460480405 4.50857956373280
10.0132171137716 0.693459318292523 7.99399663819778
7.61135763541119 0.739312239783166 13.1667211109161
9.43145047840862 3.13420803831649 9.61261919650602
6.92813761032790 3.19243152416400 11.3973852483937
9.64222242063374 5.36322205620710 1.10123187502790
7.17408170514055 5.38637824734286 6.35429566035432
9.07121821139743 7.73200764897463 2.89504857786378
6.50829256368152 7.78358856207481 4.57078177192961
9.68500519750868 5.54127155455286 8.00187858944211
7.42508881156218 5.65857373330149 13.0879278439022
9.20620992209476 7.98253237567356 9.65610271638810
6.72413038985996 7.94435381755814 11.4233796492597
4.36495512860121 4.49581977433310 2.66728143758941
2.40717130145423 2.08815485499725 5.88877219584295
4.19066641594761 2.02415356785022 1.45344652105253
1.41430616584189 4.44683049645726 5.05617619428952
2.53740127091139 2.66822105190795 3.24773697520917
1.06621348159093 0.113919294395019 0.805237187037462
3.34614318576978 4.61838379952253 0.131927242606508
4.51824353006343 4.75103184459769 9.37157575927494
2.51137693167823 2.29514185446474 12.5816345958177
4.53346300341492 2.25311935907250 8.24012664598544
1.68473130377846 4.74893746712705 11.8435203423059
2.64406170863388 3.00553245770060 10.0797125094817
1.16583700533125 0.551822196746963 7.49612608922051
3.42870290639729 4.96664406869035 7.02280306854257
4.16760253184646 9.38401367612650 2.75298946898703
2.11876909525972 6.95287598386087 5.92195357937764
4.12828385609813 6.86508746049524 1.46612805133571
1.33021083511444 9.33930517704730 5.05918373341235
2.30303523431332 7.53710042756084 3.24160770820589
0.822798301520703 5.06854051198440 0.726244216938579
3.17597656893180 9.55167582835463 0.156950114260441
4.22096166433764 9.58601672599938 9.37715791790130
2.21987073893320 7.16491567794882 12.6493599657847
4.31733160835096 7.14181594936726 8.24371173470639
1.51693157124903 9.55623366218795 11.8980641303073
2.52057061745407 7.83899407258154 10.0911657618626
0.888049852621998 5.45080721898680 7.57031207465755
3.34891051882301 9.80174128039993 6.92444207895300
9.41890937862787 4.49615508940028 2.56802871791543
7.44449108953003 2.02640153335030 5.74650445973815
9.45989155746604 1.94121412029128 1.39438791498403
6.82685904600172 4.49175692379708 5.11611429765867
7.65055003262565 2.71913174882171 3.21773643881607
6.11147223257042 0.163787144549878 0.758849974908300
8.46599260541380 4.60926594204627 0.145829168565540
9.70315196003670 4.78892096673063 9.49106775749859
7.65376032893633 2.30978614485346 12.6703472398607
9.70713874975040 2.32210910230253 8.17093389730452
6.93635677068172 4.71693216249024 11.8632457038057
7.80512117192244 3.03706666642787 10.0161620922373
6.35930748719857 0.377088194775165 7.55600669407165
8.59395226819045 5.06147885908320 6.98917045187771
9.21152677693111 9.33856459980548 2.65220692072134
7.18959381703151 6.92099710200883 5.82612684572448
9.30121619797281 6.91863395487730 1.35481762768595
6.56729430630483 9.39628942404397 4.98910463552033
7.42359635083838 7.69341270620880 3.23501551166269
5.97595403267684 5.21606633341705 0.794399761147518
8.26937505016472 9.40166979382209 0.220006568644052
9.41017020886785 9.57590756299330 9.41344082707493
7.34232320735995 7.13833465468394 12.6282745217535
9.45035686512530 7.10893350574264 8.16978089783614
6.82409338764833 9.54442086931678 11.8521814805548
7.60668797555110 7.79054518859867 10.1059868781513
6.11310596585270 5.27905031281673 7.59005307893116
8.46718063110019 9.82811712161205 6.92649295794985
5.19678016582008 2.25807462655957 4.26211792481763
5.26512152881303 2.53253163736390 10.9553028778609
4.84884569255428 7.00869304518877 4.23047418868726
5.09000638122083 7.34640619342219 10.9880394914452
10.2465040492001 2.11278743161881 4.32381960402164
10.3757726195311 2.43560049393539 11.0798074664279
-0.211494787668182 7.06769770509812 4.24800464108204
-2.765340231119180E-002 7.33980851145121 10.9776261253585
10.1961404704281 1.01240524248199 4.32918182678379
4.70450205872822 2.63661564084960 5.20767442894823
10.4962528362287 1.36022049886943 10.9084224850838
4.84907699193717 2.45608244028399 11.9544569019944
-6.988608437501291E-002 6.05968444355886 4.03652023099263
4.46658050197012 7.19085548947486 5.24976004610062
0.143534568919711 6.26477520458468 10.6468820487461
4.48383001061456 7.39555737516885 11.9723996174967
5.16937419074751 1.09239383482516 4.19038179969446
9.72990481592699 2.45043668770937 5.15667839552417
5.55489023256864 1.57884604271324 10.5588153745277
10.0398417356955 2.60987710700566 12.0959325325989
4.87225950922463 5.92702513376012 4.06631429729170
9.51623907759517 7.15427177333450 5.16844069690740
5.34321148994651 6.29212208036299 10.7868471683294
9.82689791505429 7.32938315239120 11.9830141663190
==================================================
Total energy (eV)
--------------------------------------------------
-811.089659012596
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.17712432020361 -2.09916867941702 2.13649887545451
0.378254717639232 2.32467385576738 2.23650038367383
-2.80536592371904 -3.62867800887952 0.752055269256682
-0.480608308953248 0.477146586905224 0.539088101158018
-0.859558761848562 1.99709601879626 1.42174059435469
-4.422600559675226E-002 1.72690284475468 2.61599684714947
-1.81016566988525 -1.58402204344379 0.277522034359154
2.39022947294387 1.59370183947734 -1.13770446278011
-0.502121570485834 -1.72165621704203 -3.09349024111334
-1.45073195621111 1.66510169113498 0.623075765415498
-1.55802288948477 3.61623451379666 -1.72397692386064
7.676540352251771E-002 0.651901144925304 -0.374453931280529
0.186954926517609 -0.401528094555947 -0.851772594063681
1.620277997253122E-002 -0.894173080339377 0.965275443522241
0.238030974366143 -0.570359658973049 -1.86142252345162
-2.75871712532407 -0.686685153465064 1.73619407669792
-0.128371797212682 -1.85845456453503 2.09969970220329
1.26123091428246 0.180643581104178 2.40372823781671
-0.242909468542321 -4.10866370612367 -0.548858263598078
-1.44317141083213 0.745394635928532 3.38634922183988
-2.27274945913340 0.205672972746394 -3.181219468606995E-002
6.986707941761358E-002 -2.682674604798094E-002 -0.685756769127221
-1.15741766270212 0.457717943729463 0.953938445296325
0.831219809364367 -2.12151982034002 -0.591344857324611
-2.27612671758697 -1.54769282285714 1.48437234258886
-0.733133986897810 1.54684862975398 1.22186905462871
-1.56572395621677 0.419521507132006 -1.66171133019704
0.823508260428824 -0.709521365235707 -7.002655970231710E-002
1.14658117575260 0.506787719991661 2.03185333251660
-2.06136819813838 -1.49791078609973 2.29590526618546
-1.17960366732773 -1.29337274435056 -1.05361069946039
-0.263718232440877 2.60656544063264 -1.05846400775000
9.025940503511649E-002 1.20068508730057 -0.138623985821370
-0.177417865575794 -0.670207044511682 -0.745941039450702
1.05821001380996 1.11188753220665 0.762239242014962
1.30392481708388 -0.707810138330871 0.777536881691619
1.18710507882787 0.708623298435931 -6.932565236051323E-002
0.960818111104249 3.862443005738795E-003 -1.73980314251166
1.27197612369176 1.07821919401314 1.11830058985964
-0.410043086834426 -2.779295358635692E-002 0.911267065350833
-0.285983990026481 -0.611058847405240 0.486971324630034
0.111581708402787 -8.090457370819600E-002 0.585995149399375
0.130105929849795 -1.63257917143441 -2.694183287250393E-002
0.752886552835680 9.838207917165125E-002 -0.640793363907364
2.90799957694960 -1.05261655889840 -1.46200096749489
0.316290912296191 -0.334571090567362 -0.713870915093839
-0.564432730872907 -1.46269303868329 -1.53087322865818
-5.622369488982015E-002 -0.821266702215196 -0.768253945891711
-0.493699906344203 1.69829864139032 1.21581789851759
0.411198916547055 -1.36932134446544 -0.464440606971526
-0.135116344124972 -3.997908954130189E-002 0.400543802020915
0.734527202726219 -0.636773476932094 -0.306484387191405
-1.01262245985452 4.558521175263419E-002 -0.680309555385736
0.133358310849983 3.115456581488784E-002 0.459557749215240
0.636621702962888 1.63314581342569 -0.833650725377724
-0.219030606751739 1.41977882136752 1.17648283262402
0.264856188130137 -0.482621501373133 -0.690009862339650
0.913066465818165 -0.262933081531698 -1.86629805321178
2.13873979872991 -1.47022603469764 -1.85450828929895
-2.22096267891517 -0.374596493630335 -1.83870193636760
0.761792866649160 1.62449384076475 -1.19901829465300
0.485066021450282 0.606641828700472 0.515058535674827
-8.708097984087830E-002 2.60387842374685 1.79004511562039
-0.393528096645471 -2.46067829058745 -2.13166768936505
2.67380600311713 0.154412593066137 -2.95937362872936
2.22106224654111 -0.160907993271613 -1.24062673484871
1.92958896296636 0.789031778198705 0.307863647092148
-0.529249994418600 -1.46838036751439 -1.09519693011076
-0.618533578161716 0.332855180021917 -1.01008266927189
-8.640316425342613E-002 2.261578496211232E-002 1.65146932981464
1.361733833045531E-002 1.09389548569502 0.704144154802702
0.921875044432529 -0.164950496429950 -0.235388263582946
2.15902871279539 -0.126202158798318 -1.92726488864377
-2.550230894579354E-002 -1.67779775143557 -1.00439282681706
0.718817690007944 0.337792865531622 -0.985227450004277
-0.334703825581034 1.07250096306347 -0.574787542433190
-0.126744292476216 0.674940827755154 1.93547844380616
-0.625287835388883 -1.74943751469500 -0.227552864736296
1.02380148030278 -0.946715096840367 -0.302608549430654
0.781758367854716 -1.28343750974924 -1.03235724834608
-0.763492484116521 0.931045923211221 -0.815887599886439
0.157669384960798 0.793352810475968 -0.642788255571223
1.24580270225257 1.39472432797881 0.316329501043194
-0.860432336191157 2.89818594723173 2.75694642869781
-0.277864547166510 0.288987158713237 1.10140022897912
1.63873162583734 -0.253978452577026 -1.61311775537292
-2.732400797170716E-002 5.368193850617826E-003 -1.04763706997987
-1.17932681945421 0.550234129147191 -0.599024660912694
-1.43061849357804 -0.523238151113538 4.912555495230977E-002
1.36828859456945 0.738824065546149 0.853544494569628
1.74064479612583 0.288983003465985 1.95188238108183
-0.507258732854631 -0.307418000889282 2.38123384434437
1.01813876261846 0.853297574886394 -2.58680885305632
0.188998290465041 0.160941826207292 -0.865346418713438
-0.551870848058306 1.79033468154642 0.721907616840625
0.727525575964785 -0.796275531523251 0.473454472350688
1.856331826267325E-002 0.306429519575609 -0.462649679951321
-8.273413914792022E-002 -0.607828356805790 -0.638302607322750
-4.907201809720055E-002 -0.133897013765869 0.170220770683100
-0.861675248956270 -0.285162370434132 9.234064775160529E-002
0.221039400476761 -2.27164864621982 -0.248172891003630
-0.799756194855275 -5.533913739438057E-002 -0.244960800169476
-7.656660988107147E-002 0.925776244573541 0.675557490867912
0.660229857677511 -0.234633786196203 -1.26880069287940
7.222587619409307E-002 1.90337097022264 0.205337311101289
-1.26949923931864 0.773024194131833 2.05332284193567
5.986073717877301E-002 -1.20628733523139 0.223219373833726
-1.34415179629389 2.034441965706649E-002 0.285230908701584
0.517483771723089 -3.678158102014597E-002 0.316317656841018
-0.128646956070726 -5.792659258993555E-002 -3.625237800509987E-002
-0.444148053130026 -6.666400284683208E-002 5.226613770769391E-002
-0.306894701145532 -7.116121438388802E-003 -0.581542445063797
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.07709744977663 -8.18059099393304 -26.6514704819773
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.12487533330945 -20.1687068071657 -15.2687184809896
**************************************************
Configuration num. 99
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3117840756525 4.049640831101285E-003 -1.215698214674099E-002
-0.461940068534941 9.73351860767452 2.191379713170488E-002
0.338489317061549 0.551125124825247 13.5718205552500
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.63609067438096 0.493405254435771 1.22711353201444
2.30602965533511 0.466405394195492 6.28235413433113
4.18647215921341 2.94298694324265 2.88161485111558
1.64657839892499 2.79236504045960 4.59689884508623
4.87036155259161 0.630595623742953 7.94186164530136
2.50527411065968 0.737912400991776 13.0880994094884
4.23890127240627 3.18989743923076 9.60625354920863
1.67819666543163 3.10434529382859 11.4134608799936
4.45373417244903 5.32977153933601 1.27733870697687
1.98695575921873 5.33551774343222 6.34506917571957
3.89076241554020 7.66832731115626 2.92431500090526
1.46291195112204 7.70167432961514 4.63434993158112
4.57832277025049 5.58231009588537 8.00165794653665
2.25402451295474 5.64310894432293 13.0714834920959
4.07961709540242 8.00725917938809 9.68629794709942
1.65745926949912 8.02238484532550 11.3656484887937
9.83350002112920 0.403922067085954 1.14636349543672
7.42108446675586 0.521245764930833 6.27688683571306
9.26465121120433 2.94965394617002 2.85302815753350
6.85107257674923 2.91824016099217 4.50709361261955
10.0202564857668 0.691868493339350 7.98589780967342
7.61336179777904 0.731615681613086 13.1831254155705
9.42055166977743 3.13140322890563 9.62155683039840
6.94327833242875 3.19864779773483 11.4008562297372
9.64327607591930 5.35102482660045 1.08787776398912
7.16978170824985 5.40674170032113 6.36288190359834
9.05980237365879 7.73027263984542 2.89669994888162
6.51828349784362 7.78571832060646 4.56760029945047
9.68690959691214 5.53520677284191 8.00257774175648
7.42796216743209 5.66078678477453 13.0901692735003
9.20545657180367 7.96527366593715 9.65116798640284
6.72846240826154 7.94387515563746 11.4220782447805
4.36952346558197 4.50214280620908 2.66207927074537
2.42610665988993 2.08397934609174 5.89530921056986
4.17631836597365 2.00994910932925 1.45553015009583
1.40265445923775 4.44121546389692 5.05974280088378
2.53881510368886 2.66790831305355 3.24453953704666
1.05052109383827 0.104986140049839 0.798934372090248
3.35171627397513 4.62779097239726 0.133191023413306
4.52273715287673 4.75260498891962 9.34943275317350
2.52018235578219 2.28905682604963 12.5777464310957
4.54616405292632 2.23000403626829 8.23689538227391
1.68831966552321 4.75386157249437 11.8483266294343
2.61482734740336 3.01633420313798 10.1026028237786
1.15919131101869 0.550435310522242 7.47834101954567
3.44933515408226 4.98140712677771 7.02958448292280
4.18254599547854 9.38467142843668 2.75197132130152
2.12224303621107 6.94905075311032 5.91259168807065
4.10411954897005 6.85819658659794 1.47603247159079
1.33936195619994 9.33653290988676 5.05604501137011
2.30039387965664 7.52653328691900 3.25409637031439
0.815171802477947 5.05554373460388 0.726181937529337
3.18203114055967 9.57202053276473 0.142804414126027
4.21896971411206 9.57352756460332 9.35764075607169
2.21209335981763 7.15399909990663 12.6457859705392
4.31437171993041 7.12634098325585 8.25431626602758
1.50800922500932 9.55336066585961 11.8941007275569
2.52551257973203 7.84451703110446 10.0929762773828
0.865776987419555 5.43699883416903 7.56848295518536
3.35044563449717 9.81833977113604 6.91963846705287
9.41321389200619 4.50157225014378 2.55025761786125
7.45251363155085 2.02503320999203 5.72933937373507
9.45037969200478 1.94382734834686 1.39547852071793
6.84082064764412 4.49497136533284 5.12493291942766
7.65154894066675 2.71853701585508 3.20887837926283
6.11629319255525 0.164588494395754 0.743152882812211
8.46939599445494 4.62658199638450 0.139246217954428
9.69797358850839 4.78972925441915 9.49047456211116
7.65524721345051 2.31509265480522 12.6738315806769
9.71457998346538 2.31476349708638 8.16634350583549
6.93553341076983 4.72136859447199 11.8644552232765
7.78266142687220 3.06098732511793 10.0017156977709
6.35334688584745 0.359227647351161 7.54304136509742
8.59109916293020 5.07651542803548 6.99174146622271
9.21996716778231 9.34540771820748 2.63575567649157
7.18945985523790 6.90602377354935 5.81235514710360
9.31287526017097 6.90613791544404 1.34758685177534
6.56497971667977 9.39129099280061 4.98347816407997
7.42494013237207 7.70192994557208 3.23716380810232
5.96219963180647 5.22906285055211 0.791217745751926
8.27320522789547 9.41599727662402 0.219980362216505
9.42119105731484 9.57494877380169 9.40098508400263
7.35733482143636 7.13044355915156 12.6227740008774
9.44640684899132 7.09496986871855 8.18896640800513
6.84204669772178 9.53439414035246 11.8800132275124
7.59911727776995 7.79181373543782 10.1225547151795
6.09918128907825 5.26670221589199 7.59056168415193
8.47714803929683 9.85984831971895 6.91728743964253
5.21413248523957 2.25831440163693 4.26851747102530
5.27737971913756 2.51512839834868 10.9553824031135
4.86320737128208 7.00059535075369 4.24213351326346
5.08210343863651 7.32852756393260 10.9881021922175
10.2505314725274 2.10671987106325 4.32943826447401
10.3597079504420 2.44857616214272 11.0634548729807
-0.202354573891830 7.06891433019219 4.23781949265984
-4.710473452051549E-003 7.33519306215496 10.9703047764251
10.1673152149509 0.976993319952644 4.29619264301902
4.65976075429908 2.69589493410367 5.22190927530925
10.4640360332084 1.27136020398276 11.0078210821688
4.87865040960415 2.49424363432802 11.9690050996430
-7.239888389301853E-002 5.99279630086143 4.10447802140788
4.46516547607214 7.11273551339434 5.20911003815002
0.181655281674827 6.22710866478885 10.6880942071174
4.51334619693450 7.39315001663812 12.0042529567559
5.13805574028816 1.11174955763879 4.26697001588678
9.77181754582597 2.58705717663801 5.18675476902246
5.60086861266499 1.54605229852095 10.5542480490245
9.97219821030506 2.58353429442568 12.0741520602118
4.88053139838295 5.92672914567279 4.12645143178292
9.46172716750929 7.13755869575566 5.25747068148428
5.30767708045514 6.30530668637653 10.7671488917936
9.88266258519623 7.35960734649948 12.0276436648110
==================================================
Total energy (eV)
--------------------------------------------------
-810.638969340140
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.179603756453300 -1.97909227600377 2.13629409033413
0.517625781819516 2.03347235719210 1.80420929639797
-2.38188561753228 -3.53932031273705 0.293302598154366
-0.257369518650908 0.373868418161636 0.396284355190117
-1.46752511242932 2.01501843581636 1.66849406246299
-1.08583540008980 0.930342199305473 1.87908459963337
-1.34100402613996 -1.90021466616098 0.371349878410070
1.91859358628418 1.40013051213526 -6.584906092604177E-003
-0.850998545349286 -1.51433655295515 -2.71836405037768
-0.655339084800441 0.908876118830212 0.826517523841984
-0.584013861248605 2.97538694563823 -1.64779892825190
-1.01691104993914 1.17895998905851 -0.440814508103557
0.516112614162664 -0.107834878207955 -0.531653433615284
-6.832766448275550E-002 -1.40382092726835 1.42298132992253
-3.849352775492470E-002 -0.787235866711330 -1.78483207856651
-2.77715259154152 -0.769138799673210 1.37673685469486
-0.333609510419380 -0.838276272444494 2.28783591439288
1.27605188535180 -0.256628375963235 1.36657237905581
0.101662558044377 -3.87304529127706 -0.821811325748857
-1.39236159613760 0.885434696639423 3.34256625320465
-2.45491924763455 0.443925186780386 0.227330707846245
0.234180461669028 0.492014302089782 -1.10735852427260
-1.24618527859534 0.387389134392604 0.156932282366590
0.375979489406487 -2.23278224944233 -0.532322588306365
-2.41931791477208 -1.15762580583253 1.77975801630367
-0.832890148836669 0.523788964737765 1.19772839812976
-1.08464729120242 0.449942526929589 -1.97011156939506
0.401980663884926 -0.655854555141726 0.129018867078790
0.325321940768056 0.323339350192781 2.36447323911353
-2.28309995752299 -1.60924643698387 2.33470255200654
-1.06297589352421 -0.710276086773106 -0.599935495496210
-0.780684979902853 2.36731497303027 -0.270548231753863
2.524653949073211E-002 0.699215517471147 4.414797783812498E-002
-0.387986989948574 -0.329487359276112 -0.995981369167573
1.00373507407394 1.46359623145412 1.01651821805204
1.41113109318424 -0.590325405793063 0.962950011077567
0.990958442281101 0.730580031752507 0.216479812052582
1.79275437394384 5.040300114439714E-003 -2.05811949829251
1.04594335095792 0.982782758908994 0.921675496366505
-0.631514352488499 -0.702554477829797 1.56633500366112
-0.537285273858717 -4.531512940950244E-002 0.165020105213440
-0.139526917639854 0.590936334063725 0.978155427730207
7.199535489666591E-002 -1.79929013110579 -0.160846556300704
1.73784860380115 0.105945204342492 -1.69772934664675
3.18814018434338 -1.10050702202126 -1.41239935425668
-1.35910963941542 -0.518931204918316 -1.74073284676263
-0.792143502641010 -1.63753760678206 -1.46665684430716
0.157843304571170 -0.991612969868547 -0.217140923202362
-0.514631859508445 1.87465958792058 1.26494546544336
0.545301768168083 -1.36175941315225 -0.294416797886058
-3.402452074960555E-002 9.407254127878488E-003 7.875007677342019E-002
1.42225095868330 -0.704814692970139 -0.664768250448186
-0.875549966041949 -0.340557989222465 -0.614569236512155
0.247286108734080 0.161945307283000 0.579983442084227
0.717613780302534 2.12930581429499 -0.806833585320330
-0.212017534529735 1.87587243286564 1.17981119045938
0.608806129485347 0.207750323637248 9.489273064522910E-002
1.01437828276409 -0.263847220503497 -1.87000473999791
3.17053434307005 -1.35787816455109 -2.21220593882048
-2.29767359881542 -0.622372425963169 -1.93739319272383
0.674182531235148 1.17206028051491 -0.873913286115819
0.533400055408439 0.524715921986773 0.788095038802125
7.117186897010493E-002 2.15110232623055 1.71970486889703
-0.373812430080456 -2.45806800361036 -2.09453373579355
2.39147496730299 0.198831379492879 -2.73570231195214
1.23747961418469 -9.759899457034997E-002 -0.588602934299356
1.77784276650879 0.439115897125857 0.168835755796951
-0.482570172107710 -1.65366836706537 -0.982351595869055
-0.544032195416436 8.924958841968571E-002 -0.995519312764661
-0.215424812004010 0.409174298861203 1.97204511490780
1.876303446531478E-002 1.10451618559705 0.756651517288014
1.33813361851139 -0.282547811428440 -0.356987484225053
2.75314638327802 -0.170578557680072 -1.94150891895787
-0.102950012437878 -1.70863460751914 -1.02577897472014
0.563490575569083 -0.305775339753214 -0.448712784044427
-0.239925667659115 1.78906093854356 -0.568481482181841
-0.280367565514546 0.994893968458144 2.10052414999593
-0.390044089169746 -1.24553330106668 0.447470620363990
1.03338681161796 -0.997910138656354 -0.511602492488121
1.40973937333242 -1.31389558701305 -1.32179406017327
-0.866630369039650 0.598272112051491 -0.968260654283266
-8.611027895629373E-003 9.416279292412075E-002 -0.396040961854976
1.10913719296373 1.78304389518104 0.113007776596208
-0.863813720674637 3.05485744775111 2.47913927896500
-0.436599778229170 0.140002105914081 0.748394976052138
2.34334427966118 -0.259013757365480 -2.46104432750548
0.586380063965864 0.110403636055078 -1.33107344170908
-1.44381203296163 0.214567805293310 -0.690710454913639
-2.59303589701130 0.377234067730662 0.925269576951156
1.29307448472963 0.516016686128342 0.372901732583807
1.79363289898827 0.545840502200694 0.136954787260860
-0.331117858041078 0.932396138817184 2.90120361084802
3.396639190033961E-002 1.08966056375541 -1.32684048929201
0.341440660026779 -2.20518772054815 6.453588887909170E-002
-1.52622821635359 -4.924169257528578E-002 2.75510562140371
0.318791873632435 -1.20149491663910 1.28425788954034
-4.736258546859347E-002 1.31391463912880 2.754845469145826E-003
0.672981386026566 -1.00213696245445 -1.47594613908903
-0.118320353810047 2.07659518253305 -0.222166964760946
-0.846670122559486 -0.495573805004347 -1.368179414655660E-002
-3.907661826087586E-002 -0.276704222663257 -0.162188002707746
-1.36763033550273 0.524200763728201 1.47220673350905
-0.243630580451027 1.48619438122322 0.658181478396169
0.579703557313762 -0.292479006491859 -1.54938396994202
0.192247130659099 1.53367625827733 -3.234314718694731E-003
-0.444245844918503 -0.409762924722654 0.471424511242023
-0.295492337474543 -0.437672964846523 0.608180722337616
-1.09605935420694 0.341904679992294 0.103263979187714
0.631166166101516 -0.492166393039133 -0.180152250106589
1.27938727853587 5.440778947149691E-002 -2.20570368667235
-0.144935474719350 -1.06213685568619 -4.348709070703842E-002
-0.148090169300327 -6.810481924079691E-002 -1.44216838267065
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.52105480025135 -12.3029669002695 -25.0504314450900
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.13919836000303 -23.2903705775829 -15.7140395690401
**************************************************
Configuration num. 100
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3117882618244 5.108361308432074E-003 -1.387715049502538E-002
-0.461861877389091 9.73280080206388 2.355433234417931E-002
0.338521183410892 0.551177009315756 13.5730982451304
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.62407656996106 0.490310290816821 1.22367116917790
2.30174641129734 0.475973731072938 6.29135853017567
4.17246029623841 2.93531658975455 2.89305000990019
1.64608584330616 2.78087393794727 4.59934154319806
4.87719511778151 0.627344176935410 7.93473154352375
2.51687644365481 0.754686376163049 13.0944587741403
4.22661414958273 3.18772190477013 9.61269967395032
1.66914274697706 3.10779520166002 11.4081135567205
4.45275226191658 5.33242779310566 1.26717056698270
1.97420009429295 5.35308682896384 6.34079255242857
3.86863459725038 7.67802482630449 2.92787638504021
1.48074906496140 7.69083382348677 4.63578044722399
4.56825664089322 5.58606223401410 7.98759552429854
2.25716794627023 5.64839986761335 13.0786945633434
4.08570137308592 8.00424385270935 9.68794040019459
1.65813976530922 8.02796080627463 11.3653375969152
9.82536734119678 0.394484006369860 1.14160982967893
7.42398572708203 0.527531224680953 6.28368296771154
9.25669189208502 2.94884945365946 2.85713717978005
6.85504897272674 2.92257147944660 4.50609912557317
10.0208545428419 0.687366253222666 7.98030768965432
7.61847668079387 0.727417077432792 13.1944310980588
9.40964294604887 3.12787630206424 9.62742217482752
6.95699469985773 3.20582140889904 11.3966176240280
9.64167907298230 5.33166152385153 1.07566019244749
7.15897012586039 5.42688825873919 6.37472377921712
9.04652018064485 7.73283521778192 2.89523412579644
6.52347975286993 7.78541665533676 4.56357234452786
9.68669208606855 5.52455811576762 7.99853015801556
7.42106200913941 5.65990106262068 13.0953530054271
9.20360434806946 7.95059904678305 9.64951176048525
6.73348622516655 7.95450656523383 11.4142677272043
4.37229631202537 4.50584802645318 2.65276596288899
2.44951500590182 2.08882217819266 5.90215279353945
4.17654905114242 2.00493201536060 1.46579934535662
1.39390302090291 4.42961229319753 5.07116061514119
2.54001243334728 2.67238976509244 3.24803835144664
1.03741674903987 0.100423793610526 0.789934807462918
3.36130153046975 4.63360159291041 0.137216260202491
4.53109812097945 4.75615256162588 9.33215258083081
2.53301442376485 2.28041118128089 12.5729737844003
4.56511492038101 2.21251124120698 8.24021341729821
1.68885364007160 4.76033399933941 11.8498853635247
2.59267832844336 3.03206209795242 10.1148358581080
1.15462154857295 0.543740091001008 7.46054897480289
3.46488875316235 4.99243020437049 7.03693220838979
4.18939779247202 9.38096260710482 2.74782080604779
2.12431695417348 6.93693428118233 5.89709861891332
4.08287418103515 6.85430380878716 1.49011199929500
1.35110730761279 9.32766327519602 5.05010353950039
2.30470989287398 7.51239019809517 3.26957080794848
0.811006683336987 5.03702461620197 0.727098940290048
3.18905929303695 9.58664472417366 0.128938130390147
4.22024275584719 9.56439771388196 9.33776984324520
2.19722225754287 7.15582219891433 12.6411404041339
4.31667821146680 7.10995271617330 8.26278235756088
1.49924262229646 9.56098616427949 11.8807670099338
2.54239211677415 7.85050794465052 10.0898695919514
0.853611066782017 5.42027227398514 7.56165945885428
3.34809718268077 9.83138890527769 6.91363669205932
9.41645697894046 4.50878998906294 2.53632290203983
7.46213496026884 2.02751412569851 5.71524139975599
9.44113869892420 1.94877201254869 1.40937134565886
6.85509888151521 4.49795460026512 5.12136364213254
7.65898024394026 2.72305555528063 3.20036799856655
6.11344477956552 0.161638158247781 0.728096147838417
8.47410170737300 4.63691012686237 0.136454094150802
9.69031261778829 4.79595911500855 9.48227815563450
7.65463307245890 2.32143573401655 12.6770555032550
9.72212945089675 2.29849403510546 8.15932560850044
6.93573447659598 4.73588457268437 11.8644135645676
7.76633863102304 3.07695483742539 9.98775833905622
6.35539026157165 0.347116466069925 7.52535151201128
8.58187289935475 5.09012570463833 6.99458771953600
9.22644887906738 9.35487428922989 2.61705129139787
7.18700330575994 6.90470908316099 5.79395960479406
9.32010202999266 6.90565339181311 1.34115045508552
6.56067316789844 9.38308390024057 4.97918096908621
7.42396684653948 7.70690779716061 3.24105567765375
5.94877507447686 5.24781036140973 0.784671548317510
8.27376130838787 9.43018921230785 0.217189536710263
9.41935351302908 9.57538807697225 9.38838426764240
7.37699134307073 7.12566571483474 12.6194213433587
9.43949404593074 7.09205550034186 8.21522861788129
6.85140472794472 9.53018467955361 11.9066500201334
7.60041199501901 7.79278249400615 10.1318034575151
6.08642734122223 5.25395779768553 7.59067427227299
8.47554392799650 9.89118145458228 6.90526783770239
5.21782834566387 2.25193736824872 4.27248593439747
5.28854010838573 2.49991621428289 10.9610170030759
4.87861514015833 6.99446021420517 4.25744565779302
5.08389654697819 7.31242894229271 10.9943948534718
10.2604581281342 2.10167451427680 4.33160873958512
10.3468479809852 2.45675319854978 11.0481560415751
-0.203796137014283 7.07339883584742 4.23461459310962
1.496949947576543E-002 7.33471372136353 10.9728053426518
10.1276614280227 0.990119439187833 4.26505033012820
4.64627723602848 2.73330780507588 5.16412410377135
10.4170399870351 1.28830043288215 11.1125071479387
4.85578395843536 2.53947207552684 11.9524347772797
-8.678970927594436E-002 5.91879795660278 4.15731136680797
4.38930420514412 7.06005338906672 5.20933091349763
0.200311987029190 6.23111960019424 10.7457341602248
4.56236418701824 7.36888209330963 12.0203283270391
5.15414211672048 1.17201481746816 4.35156360400357
9.76264830852407 2.69354015704492 5.22918623448790
5.61963550326172 1.48633476342613 10.5658881704868
9.87473014477321 2.58462283812605 12.0684916823167
4.93896502353180 5.85742654255367 4.16799867525179
9.47086088329542 7.15173165986134 5.25339205383040
5.27119629621637 6.29804946616096 10.7398722811447
9.92985386659377 7.40037303676145 12.0326993640665
==================================================
Total energy (eV)
--------------------------------------------------
-810.592245649397
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.563642636724334 -1.82640075644905 2.18032902786541
0.701761423017328 1.61394119552233 1.00895653872270
-1.79973729801385 -2.94842629735077 -4.371650917872125E-002
-0.170155071362370 0.468842012790250 0.637171635227663
-1.53171459662183 1.91024495043444 1.42048928714405
-1.87822480760582 4.632003777286151E-002 1.28382441383293
-0.791348503141029 -1.71938600063239 0.154883187989345
1.56163433690169 1.38108985726807 0.983000420749166
-1.21032084610703 -1.32536620237768 -2.14038795363724
-5.440971570230076E-002 -7.313306810597597E-002 1.03689616154045
0.763835952893786 2.17882774410041 -1.32182741126823
-2.07898385908137 1.66485891057738 -0.577566276424051
1.21855502767827 -0.323616099194133 3.581953825089585E-002
-0.149622287375561 -1.52919432045915 1.36403111921505
0.180194469188138 -0.839819459320442 -1.72871575389880
-2.29945296973005 -0.558925517055629 0.889383927948160
-8.799497435916422E-002 0.199822884331190 2.36497922273486
1.15484892737495 -0.371883832399292 0.385854222897017
0.648584501449303 -3.39038320744966 -1.03571333589835
-1.30521184223746 1.02732332359190 3.05840998210584
-2.40506589199718 0.458091617265691 0.199738350990593
4.283451515099312E-002 0.968928710756478 -1.29352010175229
-1.18679130172889 0.445992356115618 -0.661625972715632
-0.130297988529568 -2.12380038449358 -0.202210648172785
-2.46011105667992 -0.226546143823267 2.16012688607690
-0.910603261490067 -0.199395007901300 0.612394838651579
-0.576499966953980 0.332580882774781 -2.21606329952883
-0.141942804230346 -0.460710350402430 0.457293368969502
-0.120636219245051 0.821934495234060 2.56243965894147
-2.02912254276890 -1.33768662769930 2.39236695756305
-0.792137342868796 -0.138065240166123 -0.230939668453314
-0.915428613686427 1.68910341730923 0.768387879795451
-4.837151012003339E-002 -2.356315559181118E-002 0.251734455907074
-0.609423194809056 -0.244987852325284 -1.19295265634200
0.887054020145383 1.44067011147701 0.929068176264701
1.47103873527187 -0.474611115230347 0.952172565373684
0.800538298360978 0.663069622466565 0.263487446418776
2.20742948561870 5.529505769500168E-002 -2.20884733031812
0.688326248979449 0.946672396735203 0.616292006712474
-0.854710066387392 -1.41108922176403 2.06100443570954
-0.774712259886926 0.695641100196584 -0.216528140860368
-0.385363465436736 1.11235861423015 1.22028850292247
0.122789696081464 -1.87161747514888 -0.100148835688733
2.37446835041274 2.349086862273341E-002 -2.40732555956967
3.00155524640157 -1.09763004183558 -1.15876865547560
-2.86130597163496 -0.768918638106531 -2.76041755026589
-0.972222113520295 -1.60578547232414 -1.43863586723495
0.397260001251445 -0.918744276263577 0.297432099269358
-0.523202320635869 1.89070713389067 1.05223614420801
0.707677362153953 -1.07292120023415 9.945105073773129E-002
-0.241839055300453 2.699266266828078E-002 -0.263429324775879
1.86940181084648 -0.696462599222290 -0.865617090337188
-0.860281248746649 -0.594080179859505 -0.575907858066472
0.334271640322237 3.364167342597914E-002 0.853931350144096
0.845466523213756 1.98774679166235 -0.562227569294104
-0.276672041137817 2.66222944204604 1.28881517919243
0.873088182698088 0.554848861636416 0.628580766366728
0.366757530225622 -0.289904119133331 -1.37964561287381
3.56515081563251 -1.17211017921252 -2.31289465739655
-2.16343143780450 -0.738745763912234 -1.82445760484474
0.548042242031767 0.595305783606215 -0.514625440583143
0.498408067261658 0.298133474103614 0.979528722750750
0.217560208710886 1.61489452073094 1.45318438813134
-0.312233445365880 -2.16942243661644 -1.69628904860637
1.78864926903410 0.191206743690919 -2.29578413290338
0.709256776036520 -3.547194848141710E-002 -0.174069363328382
1.26967481549579 0.157125310106526 -0.137200811365886
-0.466955993283066 -2.06486156937701 -0.683171356818595
-0.444333969221706 -4.181256970318181E-002 -1.00462902304106
-0.389980525142093 1.02585409771937 2.34036289677520
-4.199154768823219E-002 0.552321382543727 0.514428643568430
1.62218480969302 -0.341189084153039 -0.469833953944879
2.59684171025328 -0.164428162373128 -1.66681175676923
-0.134029114333816 -1.69911620569953 -1.05865088283792
0.349070815576134 -0.902986526825983 0.174261237360530
-1.185045806184033E-002 1.80934820559931 -0.229387683124283
-0.280330691820051 0.714225636935523 2.09902422698868
-0.188765104275556 -0.700236453726608 0.891175327195068
1.07146813222104 -0.985709898298819 -0.834104279253174
1.95234566606857 -1.36237734712549 -1.50034906599245
-0.927544382237610 0.272997340821726 -1.12411021005393
-9.119499026195864E-002 -0.448523406602216 -0.113664190224714
0.883729560100793 2.20921201417147 -0.321185532030817
-0.685508551488830 2.46602424632212 1.92284834047311
-0.536730331838590 -8.051883144311985E-003 0.311575430799709
2.65703783496827 -0.241661221391072 -2.97161520411594
0.910673124304254 0.242084290919345 -1.49881310077193
-1.28173561307212 -0.114060734666313 -0.621957848136132
-2.41208313784742 2.19677053548272 0.482571050003215
1.36756834633157 -3.533214404969747E-002 -0.389114706479703
0.895140477666737 -0.874537841862163 9.358362874977409E-002
-8.575647408917721E-002 1.41141876742086 2.65507108686860
-1.08214959867102 2.61897050487591 2.202361044428350E-002
-0.228519600398114 -2.07289162888351 1.90489049336773
-1.13009651932063 -1.75943197286488 2.81997744677259
-8.782768541101429E-002 -0.864762427354052 1.21317556945722
-4.932856845556384E-002 0.986907701460118 0.303417110420980
0.609692143202728 -0.894661166286405 -0.872167776966601
5.216545811258185E-002 1.76919397724785 -0.797528667643235
-0.801812730400664 -0.659140870904799 0.282262240884519
-0.221168871408803 1.63934413518672 -0.225158819016410
-0.762285724543812 0.554888082644241 0.809332514031719
-0.228985615588796 1.16771427928043 0.415409850556887
0.241226179613933 -0.232869226866611 -1.37838837295361
6.753914997255703E-003 -0.264386967744892 -0.116081794083614
0.487510775838053 -1.70337728615090 -1.14285038050277
-0.687032047109151 0.640118869218935 1.02076593728992
-0.349506631631886 0.526431841685365 -0.887929770574275
0.429509023077069 1.35818040920736 -0.261067211635426
1.20230357559536 0.128908857266165 -2.12892342981127
6.741145049660989E-002 -1.31933778719615 -5.552914028236858E-002
-0.319404708335107 -0.119036787723095 -1.30654181480362
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.0157661778397 -18.3677411865421 -19.0730816209769
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.64546473440987 -25.3499184300697 -17.2633632188847
**************************************************
Configuration num. 101
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.953583172656413E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3175684716225 1.693007669800717E-002 -3.511985867549960E-002
-0.461515217852960 9.72959624389495 3.078840976472313E-002
0.338889210655483 0.551776227816581 13.5878543968648
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.58441911504883 0.508934895193458 1.22900929067191
2.31712993542540 0.575187043683067 6.19131772834511
4.10649079730293 2.82118055790534 2.89541192982090
1.63641660488625 2.79105896700091 4.62147482660308
4.82459941680427 0.680670775257052 7.93617212425373
2.52139760974383 0.837545899066513 13.0915670948042
4.15744775985178 3.11012109847201 9.66275873974054
1.61513799678004 3.16421903294982 11.3884369138245
4.40616916750743 5.34901989553546 1.23946084965511
1.91198479745427 5.35085370575364 6.30457926568065
3.82457834583841 7.79141514134435 2.96182651955285
1.47465521781876 7.68994453162948 4.62206531039246
4.54366447014157 5.52084121321217 7.86698433952797
2.24444879111195 5.64504439419139 13.0936086805838
4.14276954616846 7.94974066567616 9.69251522369317
1.60000736427749 8.09918640472883 11.3798515387603
9.88733658348851 0.375783178089945 1.16682988830661
7.46346770075514 0.535929964515133 6.27475295377054
9.34263114714708 2.86630318679464 2.80790449700501
6.85095228119321 2.90789145535238 4.51851008947619
9.96497419050010 0.658761433552987 7.91714072878581
7.58714072148992 0.775766442730820 13.2125092464692
9.31093325404353 3.13803369552886 9.62118315025796
6.97232652776571 3.16114333138623 11.4149598447193
9.60810266959079 5.27062628752308 1.13154127738331
7.12185787601775 5.49379257861728 6.40292690081663
9.02307111341818 7.72573615451304 2.82402531595016
6.47333215280199 7.82414504389572 4.50463862494975
9.66909305293207 5.52734095097425 7.99587118711319
7.37956307868849 5.60311226724714 13.2073015562487
9.22997943539985 7.90439645059156 9.65471313354623
6.73415090788806 8.05970473814956 11.4355966862016
4.38893254306163 4.31829720320033 2.45852098989307
2.52032972757737 2.11551558647319 5.72900622912454
4.30657578890922 2.03750209347457 1.53686072238231
1.47013735538213 4.27802187444262 5.20501537988852
2.47461333270480 2.68134339097249 3.26480638700167
1.10302764524032 4.906249031486281E-002 0.634747610889759
3.39251402249190 4.64199130689486 0.126542953698262
4.43294810287009 4.61462777881954 9.25136969304561
2.48482972847325 2.35787803609430 12.4445699216781
4.61649910552271 2.24406328169503 8.37558422120995
1.72261937139962 4.68773144944004 11.9292314928017
2.55519950205097 3.14585852826820 10.0099680676735
1.18767814329493 0.431579869560760 7.34728149579237
3.39957752367514 5.02779496389590 6.81470026370137
4.07461623971711 9.29714290318135 2.54867163509111
2.12290173527068 6.88123757635055 5.86328582636810
3.96457303861329 6.90420897981960 1.52140101320084
1.47389936050036 9.29858817147410 5.11501798719317
2.33398458455695 7.31525401207788 3.30942294643108
0.815172708658118 4.93213957519681 0.674597890544984
3.58842691721975 10.2480836469667 13.5642643116962
4.23029977256592 9.56004184168066 9.36035076275498
2.14480502742933 7.23762019600389 12.6815945648393
4.34330642259946 7.07016894297754 8.37168946357574
1.55530321662422 9.64149822712073 11.9409452422315
2.55861929868746 7.84139048306982 10.0952280909777
0.847938694848410 5.31181226068753 7.51980755428498
3.29645299870154 9.91747610545423 6.84153629305973
9.40585275320543 4.48702600073815 2.50474227090991
7.55799346464572 2.04828941620520 5.71974619317054
9.57844950419925 1.94612290870459 1.52326219323331
6.89034573989657 4.40152707695103 5.13061441854514
7.67956527166371 2.79550560245498 3.07525632688558
6.05953758849966 0.160227688844948 0.705574696323673
8.51903010124539 4.64553300824881 9.310691350408777E-002
9.65256759797007 4.72398085110593 9.36943701218835
7.67816507760110 2.27980067165673 12.6056660052608
9.79595085743185 2.32176355009587 8.30963992062803
6.85662684373150 4.76540253488343 11.8793631124374
7.75363247294290 3.16505833512341 9.90050851309253
5.91387492885429 9.96570759640165 7.44660685435993
8.53883827132649 5.07520453049206 6.97899666657379
9.20629269935530 9.29451812673180 2.54661598449679
7.08461318571284 6.89976622206129 5.65428149724020
9.29057890899005 6.88268742468794 1.47646974759164
6.51230168095242 9.37404205057982 5.05389465154314
7.45357785652787 7.62846965313579 3.18554344537349
5.90912261594284 5.21027724984885 0.687846586275656
8.26806509895086 9.52223334387154 0.142653324664064
9.46722665668379 9.45256990401068 9.28708380175362
7.51794351003387 7.20269067603436 12.5572013980914
9.49050818690622 7.08519052162471 8.28721092605133
6.78569617293540 9.47504141169853 12.1224661537183
7.72493670400966 7.84141583658654 10.1447057506455
6.01390571846323 5.20619728383371 7.52494383307055
8.50186177979653 9.96599250194022 6.82005384805379
5.06726952930168 2.44552897550224 4.31633659034125
5.24731334557796 2.48454586884811 11.1509985321508
4.82584494360833 7.05023982370618 4.36823522713806
5.08150715138968 7.22697647392843 11.0806466832079
10.1972104750717 2.26769418269012 4.32102975898333
10.2984181043332 2.46835508068853 11.1062956274827
10.0530885866095 7.20511414564476 4.29544129703389
3.060162275743744E-002 7.32464382914744 10.8440460414028
10.1876702694402 1.06110921248345 4.42534646067818
4.52401412498336 2.68113681656080 5.21311667367939
10.3301953674401 1.23538085362265 11.1327010164099
4.76802195529131 2.75423569817103 12.0861283210193
9.91194442621013 6.11034089742440 4.13146406053845
4.15617130538542 7.09744072707868 5.22793635043368
4.611636476510813E-002 6.14225593498691 10.7947929486010
4.46193530789491 7.46061106770744 11.9776740267130
5.06652708857925 1.34204998462229 4.29647743636938
9.56180614026669 2.69523080278968 5.19192707439760
5.30763398167519 1.41169417343560 10.9257899811082
9.93553841896472 2.81433407063547 12.0988307475544
4.88266757101835 6.02049052562897 4.11053873280735
9.36680885869841 7.52794016755432 5.12042958169991
5.36116206318807 6.22949630771659 10.8959999452017
9.62151287643066 7.58165998555665 11.8067248730758
==================================================
Total energy (eV)
--------------------------------------------------
-810.104405193797
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.00088831761456 -1.46166981124916 -2.44519348552201
0.342968720807865 0.960139847907634 3.34328278837995
-2.33286591259946 1.50617076489864 0.960011052865066
-2.23046575234969 1.12844326880418 -1.37909348412189
1.12813883833181 -0.576544689945478 0.499786724907118
0.595752615759513 1.68281647720603 -1.41339184392220
0.140248447357598 -0.255772920226669 2.36615454910201
1.81285697237417 0.138449388354194 -2.50121484798361
-1.04072441078986 -6.253520876856147E-002 -1.23093604575397
-0.185346312931915 -0.317906072015612 1.25564491179084
0.911403623779930 -3.34282541889109 -1.12182340188183
-1.89086969808073 0.931496328398044 0.517359910910241
-3.37776458113603 -0.188838946296102 3.24442885549322
0.880270460599926 0.841104605694390 0.565743258801159
-1.26602945375717 0.265130037849126 0.472609247623798
-0.106365114429011 -1.04701958107016 -0.171004842228850
-0.157490676534823 4.691619416165602E-002 -1.50045164957908
-0.395171370395764 0.328094587970112 -0.436157461938507
-2.18009141204441 0.486843436343993 1.26137047884010
-0.152396426572577 0.664370257717774 -0.670724636087103
3.28489142415798 1.57285514784247 1.73264201372767
0.296912992482861 0.974459820799074 0.723953139167316
2.16559733452342 -8.767216179996001E-002 1.20674788002160
-1.41626637349360 0.360004079506903 -1.55913186520676
0.826155013341359 1.28229658783310 -0.269507914571131
-0.304947587773710 -2.32306105241961 -2.93340983028469
0.490403757741336 -0.348059089345677 1.03580674685432
0.287557552871099 -1.567836329392303E-002 -0.357566881259641
1.12006675511491 0.617488927550481 0.232234036829495
0.165183650315673 3.11192840244701 -3.69769787625973
-0.466094377448770 0.816270245430343 -1.74907324402192
0.346506033826870 -2.68063282373117 -0.571949923274175
2.693811818683967E-002 1.90542167946749 1.01052976106837
0.490150638033581 -1.71830470829287 1.64499750464618
0.229451841454735 -1.02826926349409 -1.16549995888087
-8.029132051252649E-002 1.68804798512214 -0.526033250565196
1.03680359210811 1.712238423024677E-002 -1.32993379530677
-2.13400447906063 0.644966613442282 2.20284940652416
-0.934931984170915 1.18531636197653 -0.661146593749146
0.150228845717643 2.03250184868147 -0.738451261247218
0.649709085204691 -1.84289090229256 2.52343135726872
0.155832789398856 -1.50285129500170 -1.49571760274569
-0.363540959624874 0.362371340803323 -0.702220542421353
-0.442546941581164 -0.833567901781265 1.500016031482723E-002
-1.07668739159513 0.613763181836439 0.449605303829987
1.62891362087139 -0.393115212097917 0.520368765868704
-0.773888035117513 0.907728002668227 1.47069514737644
-0.327565574971723 0.656330525353109 -0.337944613632808
1.02800225587245 -0.523634281308453 0.605304371037308
-0.216418825294942 -2.64900684719565 -3.35888946995550
-1.45356748739236 1.03143030997471 6.284103719255793E-002
-1.46170167210661 0.262979505754498 1.24139890150287
-0.728179771859549 0.211400823317480 0.901427656449886
0.581314595371235 -0.189331833004529 -0.191430308882990
0.671286328504916 -0.584509868180915 -4.296191452860671E-002
0.388569042730540 -0.728384208534682 -1.84309404654847
-0.172750126099601 -1.72686542773919 -2.00130181595346
-9.554046074773254E-002 0.187348026364410 0.222630471654402
0.910519808324822 -0.347551674797738 -0.998378943088344
1.02093376515972 -0.108847403400925 0.431191087983181
0.836247017659375 -0.982475536728498 1.16779609909899
-0.358728969964275 -0.134225550447725 0.167523388895551
0.993420205102733 -0.741929504903166 -1.49102192804423
-3.608074747353365E-002 1.48872999365398 0.705316074513884
-0.238421502603773 -0.526613859860954 1.23241760719051
1.30642765291035 0.533136061837751 0.337965646149823
0.187121762414254 -9.992992934739720E-002 -3.652897448170266E-002
-0.115857659925939 -0.893276470941006 1.01604426291552
0.126295553298404 0.778478424883732 -0.323937968261672
-0.165322325651553 -2.39195292640564 -0.888408300344779
0.818728763474214 -1.29278359634139 0.786819497905873
-2.14570834011811 -0.771686265893085 1.79909367651797
-1.52769968863532 1.17730795491654 0.966882126840719
0.338214788642848 -0.455362585788930 -0.275408918815247
0.755895961063364 0.683973409002139 0.552994716337064
1.32841846183222 1.041578175769210E-003 2.06489273476034
0.693901318270921 -1.73485389153480 -1.08902130974308
0.106068527365241 -1.05299903933503 -1.21777931823110
-1.89480723194239 -0.162124153981520 0.798183714931797
-0.277601991682187 -9.243623739342695E-002 1.16354834743374
1.29969860844176 0.847205899712708 0.983103729479739
5.804920653941309E-003 2.22616488913309 -0.863132521967154
0.434427995363852 -2.77838138974992 1.92978051350757
-0.729382893092589 0.604770535918176 -0.779657120853295
-1.13663298862307 0.722976327543067 -1.99819580076194
-2.22653058326793 0.268931694637161 -0.203296700012386
2.67073053098746 0.214900265666358 -1.54454067203247
-1.11922626572711 -0.976158721500327 -0.972489432737334
1.71465250544202 -1.64135197353673 0.331702924884520
0.227770758318620 1.13764427017210 -1.56534246085308
-0.580249702161920 2.44840057646979 -1.58218273567632
0.580525751139232 3.59932340038147 0.713100226129202
7.369308860348969E-002 -1.71710673684148 1.48669448560177
-0.603844380338622 -1.72680391151662 2.439041627610228E-002
-1.26567359861578 -8.575326874469538E-002 -0.454551061476822
-0.401153842881047 -1.64247767584396 5.33922150704816
-0.334582329444333 2.59503508684605 -0.511326204209767
-0.247251152445620 0.435556551875410 0.616641909403227
9.992323608430807E-003 3.10402354601132 -0.172398937598677
-0.464685801400035 -0.376169694378623 0.335211335727442
0.387213565598615 0.175047502354205 0.599542750887348
0.301698567413417 0.401252764510114 0.423399887701526
0.334165165443115 2.25029671965370 0.249200796574839
0.311317730331262 -0.657053893348275 -0.236532427571362
6.891781991282989E-002 -0.257481855061269 0.204016145451609
1.08554159657769 -0.689792282600218 -1.05112582653931
-8.687628324136347E-002 -0.123524951271969 0.591755916847842
-0.708148586331603 -0.272759896769867 -0.283361737096829
0.405199727166538 -1.23484309410324 -0.370465232171025
0.656705706254763 -0.317958258126398 -9.838715599549588E-002
-1.925316005316993E-002 -1.60269456961926 -3.819188270174358E-002
1.63964161643239 -0.778745730380883 -1.86556949884166
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
19.0176995592091 7.45699057668962 33.9013145867663
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.25966076091603 -17.1511890204938 0.618936522724103
**************************************************
Configuration num. 102
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.180738933607254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3367877128778 3.902795952039562E-002 -5.698268002929607E-002
-0.461698983524081 9.73317373593693 3.027609035901407E-002
0.339490699387339 0.552755566116838 13.6119712499626
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.60014754123091 0.441002125487050 1.14364198799665
2.31616759459214 0.572209246284658 6.24961332458952
4.01860827500485 2.90626442197147 2.80779941463786
1.61155239024839 2.93102194009521 4.55702578706777
4.79992474783716 0.664770525659317 8.01881160568873
2.49840362749772 0.877618522155175 13.0686416999118
4.23570883969677 3.02953563212211 9.73571742501486
1.64398736799122 3.22161819103061 11.3131869132324
4.31793820536228 5.29887550616283 1.15791519365627
1.97385904697590 5.34218016054958 6.37316686246699
3.77428972951103 7.71669621524686 2.84547369348836
1.39933675337138 7.68512207892839 4.60725383470588
4.52786659773741 5.46484312371564 7.93456201308627
2.24303613622814 5.69691230675500 13.1751537079893
4.04701825600063 7.91813123047387 9.69449115725878
1.62881380431630 8.00934746966525 11.3850170052351
9.89927770422262 0.413862552704165 1.13819117294803
7.44554926813264 0.495497269379331 6.23930022539145
9.30739482318405 2.81111976943905 2.86461723066049
6.85061593907251 2.87995452913859 4.53348418055604
10.1016725116523 0.788744046818271 7.96659984882543
7.48677417270271 0.859448961505304 13.1942457637146
9.38556597113428 3.11653731157761 9.77155978685332
6.91057561316964 3.11976137727578 11.4130373468806
9.66772128363769 5.20562002678738 1.16295101321037
7.12794265476730 5.50791232164732 6.34569804069359
9.01297600100274 7.71536922461893 2.80290933397036
6.45478610795609 7.79790511886126 4.48354910413890
9.72947881676001 5.52737132513626 8.02213847995931
7.30071869544488 5.62733633917826 13.1841081817979
9.30784635215547 7.93578744115835 9.62095714936574
6.82834092048923 7.95494772798639 11.4818327172378
4.43205119233625 4.41907632163144 2.46162961295074
2.43569272708348 2.11476894049826 5.77695816873991
4.43246390546984 2.03883058169385 1.48629076106774
1.50859250869075 4.36094025060137 5.21269987367364
2.49289911014619 2.67490125056307 3.13027974243698
1.03667597267782 0.140949422109606 0.633053394219091
3.25763386922321 4.66875421633252 0.135351214959073
4.37395593081135 4.59939412435423 9.26434079066339
2.42409240412046 2.26895618350794 12.4659345141625
4.61314562958603 2.22790435109126 8.36386771269527
1.87560966602108 4.65229468417067 11.9357084589909
2.59120986423806 3.15108952930759 9.94498047058761
1.17702808399311 0.438044412418030 7.31800480514123
3.49528791138278 4.93423754729044 6.74727361976930
3.98022421591338 9.26272614378470 2.57504430950491
1.91826801301982 6.86773203624230 5.86945527448801
3.91322682600584 6.83457115536481 1.51722255774630
1.58658714777210 9.23174693403933 5.02871180345282
2.20677745142436 7.22512729102170 3.29172912897442
0.759204053558601 4.97070720590491 0.651974326391697
3.94818435770549 0.604496289719975 13.5833422441091
4.19097165775309 9.48171491405259 9.36624714836945
2.23282999055207 7.26686646283865 12.7143281126843
4.24661814920524 7.02452892497057 8.25666093712914
1.66678809060817 9.61826784730171 11.8977175113611
2.46004091131871 7.72735967853155 10.0267589801082
0.925984461928393 5.20462857915410 7.53939807605616
3.30854600410218 9.84615506012256 6.79925566437175
9.55297195469914 4.39885502955338 2.51110687710234
7.59733645025953 2.05454691777524 5.74018253064521
9.83601128320424 2.05167011401900 1.47820223277585
6.86739319984352 4.37650201993447 5.10434693915919
7.72352985992962 2.74580498773525 3.14110942166943
6.16745109025532 0.291805129563588 0.800009592302821
8.46435176280727 4.62511800179834 0.115226285476751
9.64469640674270 4.73136515317559 9.48013217891622
7.76418540778734 2.31314499573511 12.5232402799582
9.84732973196104 2.26846734270965 8.41043536538338
6.88309524021642 4.63241925651387 11.9909012996952
7.74259161239275 3.16208587281853 10.0280831068019
5.85334054065783 10.0076723451184 7.42001356463252
8.60574746141214 4.98948986653209 6.98308401161110
9.37155084710352 9.31546911568393 2.58796680042380
7.05584001418806 7.02151627115380 5.78609305998822
9.38717625413419 6.77965302606550 1.57393267825515
6.41399802607164 9.28163255963064 5.07260682295590
7.41899597353681 7.58799056633924 3.25156443900577
5.94603213274980 5.09294610160347 0.773144632775570
8.25683054456591 9.59518138347555 0.129654155919977
9.46385423772226 9.58484341695156 9.29531295965411
7.51934469231323 7.08104653617725 12.6392226240186
9.54614524320673 7.20682803149391 8.15281567376559
6.60870355490874 9.51869763976476 12.0283422560445
7.67820343567786 7.89060748003574 10.1123444312576
6.11782038776991 5.26067280894691 7.52487863367036
8.46991236616035 9.96560598437093 6.84511912481565
4.98594428136286 2.40087558663329 4.37544648596707
5.23420891815924 2.59152648858721 11.1311284622512
4.73147247150742 7.21738738374687 4.30607829798819
5.14322703512405 7.47587051776528 11.1876843996720
10.2762624248318 2.41652053557909 4.37386524883612
10.2941625110467 2.56988496560765 11.1943773521866
9.97427189003673 7.22838059900625 4.30156459422378
10.2775106813216 7.24541964938140 11.1111927048056
10.0162154048782 1.36304646966941 4.64506449197060
4.76648495454368 2.93811775632438 5.38502158849332
10.4490525001544 1.39506973798243 11.1760494028847
4.50057439829256 2.74836237587824 11.8963404462206
10.0814109173635 6.24340384097719 4.55271158305471
4.31345970115490 7.57359614880595 5.17953288615601
0.403381282064647 6.10439084574120 10.9814400733263
4.47111411174829 7.56420545707335 12.0573371233222
4.98835352132419 1.37040666473468 4.72296754944161
9.57934701057835 2.97007132944378 5.06238657183908
5.27800705265233 1.46580072580193 10.9895510067340
9.66978691700924 2.64447755103441 12.1251241271681
4.78254643475372 6.15634640888843 4.36072177181411
9.59167710429941 7.70607846835177 5.18428170189257
5.16109018986653 6.42596540449967 10.9659050197522
9.53775370124081 7.08616255645348 12.0015710264866
==================================================
Total energy (eV)
--------------------------------------------------
-810.464182979744
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.435275965660780 0.940823010222166 2.78598809040339
1.16276438645587 -0.871525970602782 -2.54847306928894
2.62635364002060 -1.16505039123170 1.94254773649342
1.85093392512507 -2.07250680372796 0.161552881555935
1.21305354985790 -1.81591018003074 -3.35195821687478
-2.95569385970025 -2.62607522483952 0.775674566840397
-1.42813055575920 2.44514748172304 -1.88280533959274
1.75584681717037 -1.95950667068671 0.559856373665141
2.75487852452712 0.670360082543092 0.181698637187742
0.761885772657359 0.668419763453704 -0.569447143312017
-2.23425134045756 -1.82723415795598 2.28911877075466
-1.60693268570872 0.504109081825178 -0.845940471897220
0.597507913721440 -0.395693226674155 -0.736705227225463
-2.96192780592229 0.195149370051444 -2.53727818449298
0.863621516725533 -1.22340897504588 -0.761494121989388
-1.85014297363894 1.21032979380657 1.64483324879880
-0.775485271294509 0.652270663484183 0.389809727430221
-0.209826688712249 0.548318770803895 0.437481671764444
1.21378464299078 0.608667923013381 -1.00296193030335
-1.66084154612943 -0.529501818895427 -0.362063278082862
-1.79671929820203 -3.02586453364839 -2.35052625085033
3.93184073294039 -1.87890489601445 -1.73037790428366
-1.44493198421066 0.898782020101802 -1.50283636034893
0.302480036414423 1.60223537879803 -0.344295773462523
-3.75313700286512 0.763394711250011 -0.372740568848384
2.00091213322839 -2.16670117323963 -1.97772703629378
0.174578534445840 0.270691793645784 2.54963632175592
-0.779249066511559 -0.470113719190157 0.981347904538812
0.771700920393495 0.433344795675907 -0.127610272203791
2.53999901967601 -2.08121156716760 0.557120182528448
-1.28351379302265 0.853684348170093 0.544873058656808
-0.263655893219846 2.19663446980170 -0.390909218047740
-0.993606683033464 -0.139854777973923 1.74691294292582
-0.670234916651187 -5.846805973920624E-002 -0.932228862255707
-0.246839379550946 -0.878467639697510 -0.167095562954676
2.100189573555163E-003 1.28483118214124 -1.29108335278793
-3.10954858444092 0.632349072528345 1.31263497771696
1.09366070606196 -0.390327623685727 -0.597977274974439
2.61768797555249 -0.619794042458689 0.403369259109887
0.600282482984500 0.113731291403628 0.851296835485897
-0.209581128467842 4.23674399390579 -1.80891238388975
-0.141310473877780 -0.663911561887566 -1.235811083192681E-003
1.627862589661905E-002 2.77149923015164 0.750099391481535
-0.808364565267854 -1.46375336549080 0.976413369012660
-1.16808648547860 6.007526998178727E-002 1.56131247484142
1.09836183470820 0.404840222047228 0.975329043758854
-0.201371266280940 2.10462008630603 -1.80095095068455
0.872814203557628 -0.578066415425730 1.30214303074624
1.05521942817910 -0.884168922341320 -1.80410907627627
-1.199718186845572E-002 1.72661746526365 0.356504623074708
1.38481594802988 1.09345098326514 -1.18445093692287
1.45202800219405 -0.202957380779390 -0.421613549956193
1.97296808303664 -1.12189021227745 0.493104347952698
6.045345036076805E-002 1.10947750983985 4.294426578636544E-002
0.931141406887306 -1.01213100105619 0.101705397544504
3.051679459332240E-002 1.18090175544031 1.59502281487635
-0.126558085346663 -2.33909832623457 -1.83337794970215
-0.247507372110894 -0.149762614574698 0.358828891129607
-1.76290392785177 -0.173114312354078 1.84295487131029
1.52953942871272 0.758370899879621 2.37285444775831
0.171069257375051 -0.796077810199587 1.52444608699927
-0.656068755963598 -0.767243040859284 -0.186715179033923
-0.941161870622462 -1.23661062139035 0.331146581262422
0.308676396012701 2.90059717906854 1.04977433758394
-0.957543602979010 -0.671076271537830 0.240491384393544
-0.747714259386317 -0.318810904701147 0.552966195999334
0.736608532125270 0.734648591376371 0.576284868594184
0.346142087899441 0.128701260809585 -0.980051466205922
-0.725721717665874 -0.771616980032424 0.679850988361883
-0.563626834128944 2.29412390417780 0.924583399333161
-0.450088355656071 0.580154705458560 -6.643393812065176E-002
0.685040470741376 -1.03007040409065 -0.674972736603654
-1.25529195563641 1.09288349868953 1.17863531960611
-0.510239026732566 0.879393045907729 -0.430581859066651
-0.591074976888840 -0.218047481562723 -0.744127689577332
0.769538294943921 -1.36276363538561 0.884815988655327
5.369196664819835E-002 -0.631421686626599 -1.65445242713441
0.734388066669399 1.80668526653475 -0.291457055703790
0.824691993372173 5.326683632659642E-003 -2.04688572877707
-2.63721208536750 0.671973375514434 0.362318476815139
-0.676863231939284 0.818886942387273 0.373008850103695
0.512940407047156 -1.48040594808347 1.05809678690409
0.310580824979565 1.98737382358087 -0.508715894382727
7.039103583697158E-003 -1.46930128065158 1.14208573546435
0.666853701504688 0.584222243038268 0.835584989571483
1.29512158223067 -0.186041225538880 -0.679440325159906
-2.08718936194953 5.145560564537176E-002 0.887764762695062
1.51491136531201 0.131728364293809 1.27024687830621
1.96682321657507 1.42655754448716 1.01895964753997
-0.375414433836290 -2.40112903096365 -0.259607233401261
1.95159421842479 0.116118241295348 -2.35241372452225
-2.32644055518769 -0.482986824551689 -1.39887352825127
-2.82183188187840 -1.00800068797509 -8.230958065302932E-002
0.422405945442542 -2.40934530960766 0.931596667446591
0.692683235233661 2.86092324665679 -0.735456653845258
0.440714252936005 -1.29689964433325 -0.396169786963585
0.608265752420513 0.337225623379726 -0.315423207502701
-0.487538051673395 -0.337841887970967 -1.69072057382819
-0.147154631501125 1.95641035012086 -0.406929987123759
-0.133618478405722 0.198343352156529 1.31527028165931
-0.328394454584449 -3.17495220885188 0.228477600453643
-1.34083488436315 0.935625646972507 2.09569057223332
-1.31196350465499 2.19787584006514 -4.875117805546967E-002
0.256783735875226 0.238253491676197 5.759040519174358E-002
-0.454820647653728 -0.626966392237295 -0.559036351353436
0.978737147079605 -3.982437454081409E-002 9.863765416147294E-002
-3.312139607168366E-002 0.602434746629343 0.307544123597150
0.801505020609302 0.641009308720574 -0.524703938672966
-0.153944532493448 -1.31280420085549 -2.617189115871505E-002
-0.875120433432687 0.454726532133072 0.743206180338315
0.110972735965078 -1.43859526923717 8.907253295908733E-002
1.50251317564917 0.718535282136437 -1.31497240919972
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.39982646131935 16.3618790121914 3.03956857718700
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.92195009522965 -24.6827994715352 -13.3747412456223
**************************************************
Configuration num. 103
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.180738933607254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3562063555491 6.605570220523714E-002 -9.049863068420752E-002
-0.461711347967996 9.73087652737273 2.575339750815581E-002
0.339778419266474 0.553224028919980 13.6235074561971
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.71371201428561 0.491153200670472 1.10525104624938
2.40573305951561 0.601041576332367 6.20926071829321
4.06341347616505 2.85290332307078 2.84962067420706
1.62687167580118 2.86376218089337 4.48248537356783
4.85070188643784 0.619087912532852 7.93145883297733
2.46478967589509 0.879686312411741 13.0701411923682
4.22734962014024 3.05683722623199 9.64976209867658
1.71709462886297 3.18675010885444 11.2318580819202
4.45504720633055 5.27035215170767 1.12813410217249
1.95735704387667 5.36972244913259 6.35899716140417
3.62779947011665 7.68806976279270 2.70078539036073
1.28508667811209 7.68073088372041 4.60073539999292
4.60309640503618 5.49752433513987 7.97249071834935
2.20112131263669 5.68520160785923 13.1234486501103
3.97411665984278 7.87060551989128 9.63925636446548
1.58401375560566 7.94245308170443 11.4173096939223
9.86191191691694 0.467547555343037 1.12362620385278
7.46150034260439 0.556830511945462 6.29715171430330
9.28030352336145 2.76375071625971 2.78439750163447
6.79132664261189 2.90020083720314 4.47014658806982
9.98759484337225 0.782793297791963 7.90069422144527
7.52658032499430 0.789845764273236 13.0959487472900
9.37838991221042 3.16057582043044 9.74860253721355
6.90311067141079 3.16279369428488 11.4434407581722
9.59800430340842 5.14962945326281 1.21459239464753
7.11756597677452 5.46776666367977 6.24153345316880
9.02454008502007 7.72740913176889 2.81963151383714
6.47518356635556 7.75632992956897 4.52871400070927
9.73246902012477 5.59766042660446 7.97046828297098
7.35828327414088 5.64311989169967 13.2055528822773
9.28313447048822 7.99340035460328 9.64462025629452
6.84341963786618 7.86364214152431 11.4496538033361
4.27659812189923 4.51909634494839 2.62487288610461
2.38219922296954 2.14378396487935 5.76702845503136
4.50640664818139 2.05413747436506 1.49532623577754
1.53498346621352 4.44815334514560 5.05682784146174
2.43120135268890 2.66854372927262 3.08399773109838
1.06743364696061 0.223420305394403 0.700397939931524
3.35751175892499 4.79258376816651 3.949059435314162E-002
4.41305646733550 4.70652407179620 9.35000970889519
2.57183531933728 2.39524130419361 12.4409193223778
4.58165143089167 2.09726142881296 8.39046202842746
1.92622351876019 4.68576162451552 11.9197561153695
2.56504801293999 2.90462368716128 9.93345435346262
1.11255436541002 0.447634680130598 7.33327195849321
3.56594557611123 4.97004622326841 6.77946134605614
3.88445754074376 9.28689607908003 2.37972804843286
1.89173931866070 6.93689603165240 5.91726840087208
4.10499451528608 6.82324647765384 1.35782128830671
1.50525230981211 9.29081446633831 5.03659709948902
2.06159611415731 7.30285159469760 3.13389813760639
0.699030050767123 5.07750089947362 0.617391420103840
3.58143959187161 10.2277391354486 13.5846856782118
4.12798733426247 9.41845560285142 9.29036610017037
2.27885874828361 7.19721864931119 12.6253454990910
4.14349161717383 7.05474554367712 8.25441736950670
1.68028940319508 9.54339240667400 11.7829951052755
2.40962921651048 7.63554810673251 10.0615580201401
0.996091266758423 5.27934315139214 7.71056744574884
3.39338540601819 9.91935255573863 6.85333566696582
9.84323868690942 4.22854502079453 2.56364827001041
7.52396199834217 2.09044861803292 5.68312281158536
9.86631653487460 2.02848656558874 1.48624968292325
6.96335717992941 4.51275532291894 4.96852231292621
7.68310570158584 2.61463228146432 3.11199191455074
6.25193936368962 0.271648056969120 0.782090033245372
8.43360760281690 4.66249680903483 0.184802140073646
9.65103571540477 4.79653369545201 9.38677160596505
7.72748625276066 2.29461429453782 12.5362757936248
9.91234133663272 2.45178472459558 8.44279942115716
6.79391655332968 4.70891843803392 12.0138145702347
7.73144917013284 3.02143520147651 10.0305487724559
6.39402425908000 0.460736209111101 7.50122855751374
8.64099137105582 5.11027933142447 6.86219950381830
9.36262692421056 9.36236006818740 2.50000321177676
7.09652237323888 7.02985987881014 5.84792195772413
9.35494852365643 6.73730188078365 1.55296849003058
6.51610235273824 9.40400596645179 5.04333539751694
7.41632205973351 7.57018867934503 3.15531272983234
5.92268380369878 5.20905760409089 0.691188885082131
8.69608978211564 0.131395076709869 7.975492264937198E-002
9.41239216735653 9.58513573194271 9.24545322843140
7.69234210242464 7.17182933003192 12.7415670084149
9.47271130835475 7.23331620767234 8.20657063789476
6.48757284055981 9.40013753450385 12.1082356722555
7.74553864789694 7.95906122376613 10.1519235992688
6.07840316189205 5.34378898429924 7.48093632842649
8.50104737813215 9.94906508689182 6.86607585419686
4.99249563315026 2.44240407111769 4.33417067328096
5.17920051497578 2.50376847405502 11.1847698490864
4.70890634869083 7.24382429106576 4.17122453681847
5.11333483078300 7.35091278003175 11.0384532331355
10.2674470678011 2.46391897808966 4.33975052587338
10.4007157900420 2.57809216531780 11.2759106828135
9.88845243454612 7.29442779566030 4.33006062972762
10.2838378800986 7.28839973976451 10.9576436940626
10.1439860704039 1.35389597474461 4.78883427576461
4.58526037065118 3.13118291293533 5.05611487963207
0.291230133345589 1.39122602044995 11.3269238840647
4.68007889884391 2.98950269312821 12.1122768451596
9.80511493800266 6.21506019833797 4.35975712456235
4.23906648140315 7.92373905419915 4.93760816411171
10.2959615352687 6.20396565764429 10.7332573096110
4.63787100451674 7.94047051242322 11.8099510675209
4.69571969036666 1.35285618430522 4.73272054440321
9.77117412089604 3.08765934730777 5.19165607124264
5.31897900687632 1.45090582159885 11.4011953783369
10.0100563513401 2.74234095852390 12.2166085569349
4.53761791862523 6.13916284011977 4.40076567186671
9.25046205263348 7.72555764623715 5.24900824090905
4.86238728436838 6.35289971474800 11.3275215495337
9.55057868173104 7.25885742160053 11.8363834547384
==================================================
Total energy (eV)
--------------------------------------------------
-811.029831450152
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.46826509339308 -0.592923701791361 -4.231916864091646E-002
-3.26165888245649 -1.59193732080704 1.33788301767530
-0.660754262706006 1.68036168104087 -0.715085493966417
-0.225006943205999 1.56695232969840 1.28327915080651
1.61536246847999 -1.42943123157554 2.91967111493270
1.10658133601446 -1.04157387339388 -1.13148786654811
-0.840474095628564 0.306019113077521 1.07348651191240
1.04639044451404 0.840388694497233 3.48051058099209
-3.72866952555864 0.170783228605662 2.38874972576059
1.17623233538122 -0.605848506684335 0.539387308918829
1.01848831408918 -0.541192671207431 -0.129464956242922
0.628078719095730 1.07640926423818 -0.270149103693252
-3.26571426190041 1.25303721392047 -0.942875696522769
0.229918078003362 -0.376464198027010 0.832066541802395
3.411429448364722E-002 -0.761009255810807 0.574390011797883
-1.05094047446170 0.749414896379388 -0.993603873002630
1.52553093044565 -0.132207257008707 -1.00180694978892
-6.505952532131121E-002 0.653865828374524 -1.22805257844241
0.807768974038510 -0.982044409271446 2.69732640944670
0.384651985500338 0.215401116481166 0.470169778318645
3.42864103461079 1.18359753187587 1.31992408873382
1.06442424982292 -0.287582630172470 0.704906802479404
-0.655247274864167 1.50102504951025 1.63188623364079
-0.829666666546317 0.197141739569239 -1.08062652762105
1.31835638413272 0.924332983733166 0.144189090221373
2.17191548446335 -0.406627925163395 1.55596869024065
-0.596554133394910 1.07338125069386 -0.317791495660972
-0.361845578512654 1.87141733194947 -1.41264786561367
1.12626885472013 0.790142535324107 -0.179433031575009
1.13880737853305 0.678479034962633 -0.905118506707884
8.366811798444429E-002 1.10175151650097 -1.13651723184827
-1.22989957495807 1.33503675129171 1.27193778171063
0.207640119616368 -1.17156230752833 -1.32655362133968
0.535798516448198 -5.101119092895078E-002 -0.649105852520383
-0.213202825718117 0.273033606385312 5.470383477780007E-003
0.717668222049371 0.167154090568232 0.304170492525319
0.596716322004752 -8.965605374301901E-002 9.824061003681829E-002
0.313688991030171 -0.480207917504939 -1.51658060891832
0.366418009544607 -0.961740625413630 0.194237263491876
0.119521450512690 -2.37877494941471 0.990749302374819
-0.528662435355390 -1.45541305298708 0.734183448344354
-0.260823701014128 2.53310193422209 0.323522090361930
-0.860985011533082 -0.637977314677104 -1.89883986743586
1.38142258127109 0.151708555081517 -1.84040446702094
1.24221335024067 0.612235951706921 -0.589076036609852
-1.04277533783296 0.309149103825882 0.113951217551992
-0.529381104016735 -0.842754263559061 1.36882275899727
0.429430542862743 -0.432195165101023 -0.270424409925314
-0.710040874989364 1.63797165465062 1.16133308749817
0.550891426420183 -0.149341807711128 -0.528234190042927
0.233051301890318 0.945801460767293 0.919796835607834
0.220182217840502 -0.581606645561552 -0.320626756173287
-1.25786216575528 0.857265629534779 -0.499855369749294
0.631654869397125 1.56508874134309 -0.519277086046862
0.736086474862265 0.128126300694510 1.12189120360611
0.940473199624649 -0.995214212595094 -0.626015746578831
-0.231855662884760 1.27394485292484 1.55803743285839
0.545047480863105 9.069541968473020E-002 -0.274546759391195
-0.674454004188264 -0.210453552196741 -1.34715334344692
-2.05723440838352 -0.631732403548348 -2.54146854225993
-1.12922235486233 3.26191956418884 -1.36040296903909
-0.254377630447445 -0.454363512112803 0.739954405514260
-0.972024354529552 0.134154678921670 -0.458551952014416
-0.805393101515031 -1.16801492930071 -1.06496637233164
-0.499963999330170 0.416148317344961 -0.410352169453234
0.360686944978247 -8.210559086454226E-002 -0.240188270408828
0.985234434173517 -1.27538693163892 0.834483497180004
-0.793180860362313 -1.31444844554811 0.860871632176441
-0.851313664817417 0.386210162484514 -0.380436786072068
-6.913409624791664E-002 -3.55920639081044 -2.39748834997970
0.579491343617655 -0.333041993012344 -0.385299814504290
0.963887680503393 0.311705413008007 -0.129658870873984
0.333890149619778 -0.114408473576128 -3.594254762311557E-002
-0.458097885935578 9.337275901588454E-002 -0.202659329151768
-0.819220883418284 -2.33353468821199 0.887978921289992
2.149585346456709E-002 -2.228577620361021E-002 -0.406369149644802
-0.348418356250611 0.200534161167749 0.496142703506754
0.157150314010254 -1.77178323453441 -0.524733300525665
-0.613967896231230 0.241332212953179 0.775624482420398
1.61978195146793 -0.869795833829293 0.354701599943351
0.580316579108910 -1.43941421582744 -0.289661243005075
0.346247395939803 0.346070995606664 0.753639745245825
-1.31080289312625 0.357309441094712 -1.89059402563603
7.110808388346486E-002 -1.52140637026088 1.098600559634195E-003
1.15914248114806 2.518056716082476E-002 -0.393003702441643
-0.416862662432360 -0.386351931116274 -0.529710091146499
1.80821708021237 -0.674608949860396 -0.882795375448158
-1.92630356957576 0.128439749812714 -1.22571175185026
0.488179841625335 -2.17762977974884 0.815966064725075
8.077754371512602E-002 2.24363584507174 0.994171110814135
-6.107774012205273E-003 0.209781975602580 0.621703794555681
8.464774427831931E-002 0.546136336896976 -0.198656896083683
-2.45170375930371 -2.74654488694171 2.08460971977826
0.447620999854480 -1.12164408697798 -3.57845558174954
-0.849221697269547 1.11598963131947 1.97469704959554
-0.825567333850883 -1.277864591772881E-002 1.75510380286276
0.282796342069278 2.05829255030779 -1.16848027325945
-0.533323895724082 0.467090999512227 0.806666304864031
-0.655420517120121 1.08246133550957 -0.433762578131525
0.350777598011435 -0.761579672182040 -1.23917278187370
7.745790119579257E-002 -0.702789032603853 0.279706146402710
-5.739765279735949E-002 -0.847452500101890 0.102037131750272
0.649167288621183 0.316796575273596 -0.152452415055971
-0.531230900162766 0.411678815950289 0.850317601440383
1.03676548873402 2.13087311350467 -0.937804304140243
0.705139231551688 -0.750790615060050 -1.31656851442364
-0.592444077607620 -0.635601041240013 -0.406127085784250
-1.02572869119227 0.801166775388228 2.08684812993993
0.110685664661589 1.29427768742101 1.218046585828961E-002
1.48599481648189 -0.814394959095311 -1.73905639706362
-0.101344189502064 -1.09212471690052 -8.857342691468827E-004
1.09366057765941 0.519679064016609 -0.600261513371281
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.0067585076343 -24.1834714388117 -10.7957019790451
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.03166762550729 -20.2987736985365 -5.18428418926333
**************************************************
Configuration num. 104
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.180738933607254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3688926182440 0.109431544957806 -0.123483714037316
-0.462019462531342 9.72851250397193 1.010594755539640E-002
0.339827979968928 0.553304723189923 13.6254946059428
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.65882061979103 0.488071503379627 1.07305322020746
2.26027045548153 0.591055555125247 6.22175581574829
4.04250859166930 2.88550916515134 2.88101108421042
1.50796995076511 2.84496116775680 4.55372338943367
4.88726512321644 0.596789520449484 7.98841669531833
2.52367501857873 0.875317855610710 12.9773920575306
4.16854606859857 3.08774073305248 9.64582675504640
1.83081429536415 3.18810582672736 11.2552290289662
4.38934507857195 5.31362939554844 1.25857787696280
1.99164104740755 5.36128703659308 6.27002216238816
3.69275502637567 7.66475994747861 2.73442180234553
1.30412881301562 7.67737607186724 4.52454440267382
4.51414207278485 5.53158443968015 7.93053402021974
2.21640339862480 5.69701241961263 13.1020549458007
3.96834444334489 7.83591901888667 9.65472927697481
1.48496037431694 8.01136586393129 11.4228661506602
9.97151695156657 0.502698398819224 1.11677068561593
7.39066045151446 0.595167406681963 6.27215384427572
9.25646088438871 2.81544903435889 2.85217264533387
6.82322275313059 2.92037421027567 4.48908468567308
9.96657188313622 0.797121474133012 7.86322699996062
7.60799442623633 0.806736094778784 13.1212287130463
9.38454807442622 3.18079265120121 9.67409864311960
6.80435159930592 3.20616646108901 11.3052711415251
9.67465169606963 5.20578377921127 1.18604383930898
7.27387420930144 5.43713576501105 6.22414162049667
8.95577234109191 7.72033724099586 2.82889203683127
6.41468637598315 7.83423512022303 4.49758611445011
9.78741712302284 5.64885135132846 7.88664652505319
7.39560338319302 5.65321800360304 13.1454346635939
9.25193454581845 8.08691711853659 9.59980551420971
6.73812927600678 7.85470815276170 11.4490803375641
4.24817983217697 4.46291145544580 2.61065264170745
2.37512621737985 2.11519083181519 5.72918730234145
4.45718986592482 2.07999366123108 1.44986808109689
1.57485411867977 4.46303707153501 5.00963036825347
2.47776999148996 2.72717567082847 3.15256408251129
1.10039800973732 0.261781467109750 0.599509477729457
3.39617946712005 4.75511051446821 4.562940518857829E-004
4.39367635581888 4.60974634602065 9.28830148172102
2.61565366877107 2.38212269697646 12.3987682272179
4.64551435605400 2.18175731176410 8.35289186578106
1.85579901417495 4.74787262501204 11.7780980718530
2.58462307382127 2.71501917179150 9.92596269009874
1.06586990533057 0.576670488767787 7.28804950269830
3.53734053747498 5.13633666599699 6.71455478932632
3.81574080934739 9.22835173982810 2.28286398746171
1.99737254264823 6.94784378020657 5.83523092784570
4.08425672065870 6.94703928469571 1.31597917020695
1.45550962125917 9.32638017276545 4.98051081051803
2.15366697555124 7.42620287461532 3.13085885184864
0.706860163640121 4.97143815906014 0.566859258470875
3.59927628128141 10.2401222747692 13.4908386849906
4.21185879703139 9.40549385522709 9.30605264624008
2.21650444909720 7.22197100274283 12.6726210178963
4.17579302295528 7.07164812567321 8.22135406352047
1.62163289737276 9.60013035466072 11.8359114270254
2.48491554907718 7.74284716244444 10.1187899168654
0.994270837054273 5.45338359364356 7.58167418492455
3.40886887505214 10.0361610593074 6.70768553281945
9.73650426151422 4.43965373772179 2.61832743536250
7.50750843913303 2.07766006288753 5.72167260489484
9.86016141507053 2.06715301923973 1.48941792631141
6.90990108957687 4.47376940427651 4.87278545679020
7.62920748374490 2.67993972423448 3.03624067239378
6.27949204764798 0.224189652481637 0.726828715535085
8.52404666803208 4.58417651758573 0.162694989803937
9.56369453911691 4.76192967194133 9.29767742395038
7.57067702855032 2.30696421811845 12.4353485951266
9.76265425146958 2.39280884798400 8.28752264507175
6.80377066994944 4.82300248913956 11.8986080345422
7.78110657857114 3.05873360962902 9.99576575291725
6.53194011762504 0.451969888490847 7.64599227862478
8.81193181964621 5.24767580587673 6.78037375940384
9.25794278258439 9.27868581700828 2.41038530350121
7.05685245897050 6.95074958484598 5.76597400440052
9.20428002036950 6.75725670585296 1.58267669650983
6.60698968611983 9.32994153415325 5.02230592171098
7.35650483975995 7.54108486889755 3.19498897181610
5.99331806492152 5.26009028029976 0.767958848935921
8.82718795542058 0.117052441906301 -2.582212257535853E-002
9.40619882601407 9.65489711128323 9.24845789000512
7.66219774391509 7.16968750510857 12.5959653513511
9.42385796529248 7.15051588012135 8.34196936081985
6.53229035976314 9.28419201224316 12.1771836090812
7.73870926809172 8.18550300951965 10.1975047012180
6.11685044411128 5.35110749378637 7.30996980324541
8.42953285664309 9.95644854965472 6.85543123338348
5.12956871841188 2.57657806373271 4.27395210900987
5.12258893130332 2.63837558936876 11.0575946059680
4.70171400467702 7.31635142711373 4.19011321785832
5.07774203663339 7.25916733860184 11.0745350519883
10.1178795823096 2.38116400831560 4.35163988328927
10.4388253320187 2.60488266701710 11.1201959287359
9.88325747871849 7.26481118564895 4.31118521756410
10.2114725130689 7.36642479657896 10.9460500167451
9.94056635025252 1.32828565320019 4.87904118283567
4.58609430710593 3.19129973178627 5.00929605408389
10.4327146127158 1.51130087455320 11.2103427689198
4.70829352068927 3.11702479597541 11.9963205482515
9.98244715633522 6.19095439965295 4.42411621408986
4.18659800824783 7.96800274609981 4.94574382743317
0.295641907822223 6.31616935788316 10.7567464136104
4.41075542749660 7.50468442395804 11.8117820099186
4.94463306541011 1.53616632818621 4.71447793036995
9.64243806745662 3.11795300440623 5.13046384455037
5.00170127495197 1.52298024723090 11.0495745205104
10.1129636229565 3.05622832594277 11.9662314106153
4.52915227390186 6.24874190057772 4.46707947760381
9.28804229615938 7.70687519490833 5.21941260745815
5.15764764182433 6.17481495855922 10.9619633796117
9.59117298665119 7.05203693162777 11.8580905924744
==================================================
Total energy (eV)
--------------------------------------------------
-811.559645780620
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.49650826392899 -0.258045258316836 -0.283913888497931
1.66531375118761 -1.20399033609665 -0.143284392687802
1.00628305017709 -1.16461723279627 -1.89147083635780
1.33046735324338 0.764247129657737 -0.960514765006246
0.397019327096843 0.956969187060752 -0.561349879435964
0.532449720889423 0.501103892388612 1.75375737208077
-0.391967191507490 -2.16926825439340 -1.19969978545291
-2.49055871558355 -0.482027795241851 1.00081574935953
1.25183033348046 0.701395679429639 -3.27125979371044
-2.926749917710743E-002 2.02507133061068 0.872107836567840
0.822564657940248 1.69949261954008 -1.22284964624196
-5.989075824691922E-002 1.64200596918939 1.17858919286941
2.76978631609375 -0.824857806124722 -1.14551843098124
0.815422290714704 -1.71012664726775 -0.354554568114760
2.82873633162846 0.452568609707156 8.851579469602082E-002
0.558579733283035 0.160674618278759 0.294662309710246
-0.258823731617667 -0.651683209655758 -1.85989360635000
1.23477643896768 -1.74900877095680 0.955034119449817
0.255064913796401 1.18393333294099 -1.81335894812119
1.43672569365393 0.156850859352810 -1.24938029138297
0.949218517414979 1.08800234164149 1.23056858820233
0.343835953150772 -0.739612132116207 -1.75912330917922
3.372808724271958E-002 -8.151123366257057E-002 0.514992064234864
1.69596739445251 0.451769954437842 0.227940669586025
-1.89997100660670 0.955802120373829 -3.576353084894138E-003
-0.723046209079109 -0.240692180373045 -1.57607182529200
-1.21598008353053 0.219166521408788 0.292046677909888
1.23019318432391 -2.26059272145432 -9.459088751910324E-002
2.39595989783038 -2.996231864781897E-002 4.26852737154776
0.851253099794370 0.515389117867139 2.12062312200820
-1.75515945168681 0.390176114492723 1.91607076366493
1.00842883540995 2.35342413864382 -0.537617985237495
-9.959041656468869E-003 1.49141712909819 -0.341837808596941
-0.265888176884769 0.725060539770096 -0.458343079771611
-0.386212581783743 -0.215962299470275 0.967736497058296
-0.411321201816155 -0.984346111361003 -0.291659858464302
-2.49107927457718 -0.480265831717743 1.58845793252892
0.269839294633949 -0.458757537908649 -0.284186833471300
-8.501056081728892E-002 0.171322000400046 1.13536773017719
8.086071677378322E-004 2.53846762856279 -1.36518045380133
0.283760300811640 -0.600316050296717 1.55338416604070
-0.111133466603416 -0.202988084189725 0.182305816801168
0.369447903688952 0.319165933889763 -2.689930200248276E-002
0.746530669865651 0.992709840651777 -1.68106971242598
2.765809091508092E-002 -0.518252913506903 0.756087618958979
-0.271809683594959 -1.39138198121618 -7.511939076109628E-002
4.970243036505881E-002 0.537508280905520 1.48910623639843
-0.188187530746962 -0.136509756593042 -1.13477123107714
-0.170192954537102 -1.87172204195147 0.973918995440317
1.018545180150363E-002 -0.908638928855994 -0.368249219860790
-1.72619810103380 -0.395324810590817 0.776259488812994
0.596486236027265 -0.155772507072997 0.235996273776061
-0.929368192766169 0.539357921131496 -0.619945263028643
2.822606116688816E-003 0.707726437206272 -0.212784598908769
-8.173839930693967E-002 1.23775141033927 -0.512750138655318
0.290039562549439 6.561077582765867E-002 0.516657384485461
-0.552790031233628 -1.10862999555369 -1.12168380758165
-3.19224678039360 -0.260572018252481 0.999630285609669
-0.135698154465481 -1.08610109244907 -0.454200264503017
-0.604693606581718 -0.481513451667427 0.817226622826596
-0.655665417043352 -1.64834078725028 0.162612203827048
-0.486968904826788 1.18331721438501 -0.595337067628782
-0.941974847606063 0.702075277728857 1.34505850049710
1.36422012912264 1.90212741186795 1.94990704065213
0.297501745200755 -6.779275604781508E-002 0.645004381549942
-2.27398284097745 0.593249604075541 1.78650409963307
-0.692271055502818 0.319609847425561 -0.240727855553289
0.666747612489077 0.725644627791372 -1.09549387281571
-0.366220868604673 -0.550547570273665 0.283539820639189
-8.638519320947984E-002 -1.29004822226197 -0.534797377739028
0.106544584560916 -2.20349851842063 -0.795889187774649
-0.519793988392882 0.131586137378176 -8.762359724038171E-002
-2.09369954853813 -7.776851433289957E-002 -0.856407009329823
-3.00287719506591 -1.61472620088444 -3.24610862765764
0.274324233745039 1.931001181293077E-002 0.256026895920950
0.221221406176775 1.37641803448511 -1.21314384178152
1.11918042094058 -1.41634307793070 -1.57304710147129
-0.430061381331271 1.86628769822812 0.698459680776459
-8.416364304209110E-002 0.584487211774887 -0.129644892264524
-1.05414648560636 -0.816958384613534 -9.788713339385002E-002
0.348257529790246 -0.280815407738566 0.308836606343292
1.33334277570696 0.794182427682468 -0.649221517170635
7.503967530601016E-002 -1.56985003207586 0.245771556559569
0.175536554060621 -2.548074400265326E-004 -1.76126783038333
0.512831521490233 3.01428769047281 0.867280470086316
-1.12594761930128 -1.12807584352249 -0.452836260751065
-2.60971819345538 -0.969118947839466 2.40456366650998
-0.648731732138737 -0.199846498180235 -1.30526336038911
-2.35691750882662 -2.51964689836660 1.40923971377077
0.116764638108872 -0.100624802994626 1.67908673391430
-0.328375940336121 0.104289478370587 1.00069253831966
0.909230723936248 -0.915788107138837 -3.31438593216245
5.753053786537084E-002 -0.742835932100502 3.26872377948595
1.53702915625605 0.108942961757274 -3.57891019022199
0.556068362299737 1.43666797437442 1.49288679538506
1.13306844110634 2.784994178804083E-002 1.66776609913681
0.477751023892825 1.92613415806398 -1.45245496973642
0.181916086327360 0.183994213042118 0.370891223826469
3.382997009621094E-002 0.124405610207848 -6.360738552175121E-002
-0.155734315526252 -0.771119002651605 -0.645556254931474
-0.439503425767310 -0.563015484936267 -2.904036828132213E-002
-4.852846823303199E-002 -0.583657234422105 -3.492510839717398E-002
-0.133468612573980 -0.538797192158439 -0.470349519182217
-1.44745431072152 0.420970708168329 2.71149124809259
3.742265996098962E-002 0.819267054726766 -0.722928121330869
0.716935371070221 -0.993346334293969 -0.987986439559686
0.366229631595604 0.604844047081197 0.563059020875383
-1.67617801662334 1.25448803676715 3.05649231148089
0.241874695888593 0.570939172141118 8.215508281889851E-002
1.22684991179428 -0.733341905099881 -1.27452710654274
-0.349703207289179 -0.235851526486438 0.179242675951510
0.761554672966312 0.989713700733900 -1.04922034776736
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.5843941428504 -4.10062687743752 -8.86419151358121
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.827096811870688 -19.0175533023588 4.86121265498825
**************************************************
Configuration num. 105
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.180738933607254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3596997555950 0.169357359835309 -0.140829993016880
-0.462594035813897 9.72726259404780 -1.348772095262851E-002
0.339773973725541 0.553216790732006 13.6233292110332
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.70917286563543 0.555959873678525 1.11289911008539
2.27929339995790 0.562135476755823 6.22341827615539
4.00690690398717 2.87532018759655 2.86162749416931
1.43741306922994 2.85590486825055 4.53273880659080
4.85948761260045 0.696555269880892 8.00482262458752
2.47119109202745 0.898830428012577 13.0026793200426
4.11800405425728 3.10037478401349 9.49545485242698
1.86998912667838 3.17938566068718 11.2771079464922
4.38480507485153 5.35239304020526 1.27300427887434
2.01964316472918 5.40872860433764 6.20009801059016
3.73306457262546 7.77420929295492 2.74834900302079
1.36817298776274 7.68935530347450 4.47549478450350
4.58938720052509 5.54155403041063 7.82545600370866
2.26555150508496 5.68483081731746 13.0404014336855
4.04454955452645 7.87664847696851 9.66656936991816
1.52233637143879 7.99631396214889 11.3539297027666
9.97560936318779 0.571474676560997 1.04820282442265
7.36922240710359 0.601633953873637 6.25978255160626
9.21577044332329 2.89097438926862 2.74734264781961
6.89720689185143 2.98116227923392 4.44991480940365
9.98713800677129 0.852684421945941 7.84545300826089
7.66826462984167 0.797988699951178 13.1673800882736
9.40961875207850 3.19562672227855 9.55763474766787
6.85254237188308 3.23391861800517 11.2654980181920
9.65415083242331 5.28192792274553 1.22352061592728
7.25186545443326 5.47816336813922 6.05676082906446
8.89644807805861 7.76872183334412 2.80007866519778
6.45341482594878 7.79384953084443 4.44628077784852
9.82428068773356 5.63321688298399 7.85515206126786
7.36613608659684 5.61487839529666 13.1639474333836
9.16847596525603 8.10851728260959 9.59260649112474
6.69675625184266 7.99376621441079 11.4243107081171
4.22400496431045 4.50980407194874 2.63315801115578
2.30718002950921 2.10820522928430 5.68654124403363
4.47387484836936 2.17133972931572 1.44090069290956
1.49515268506790 4.39755158738985 5.04852689920438
2.33672792162338 2.78201422757597 3.17148705130447
1.09911419391935 0.153509696282440 0.536961715519226
3.35515515837263 4.85257223882235 0.186968776063305
4.25559630427466 4.73013729866536 9.22491532098973
2.69337338968939 2.38842477820183 12.4329923849104
4.62079743876865 2.22461040050082 8.33307941120199
1.88748257300588 4.78899243258730 11.6278986808365
2.52402258656706 2.82398942567168 9.79196020574081
1.12469394761798 0.616893438177888 7.37801525616445
3.53107342948389 4.96151679389104 6.71957590704737
3.81787383639273 9.32668390321947 2.34783082152917
2.01741346003660 6.98742108339618 5.74073256517636
4.02228632837474 6.92887041976524 1.43148624042162
1.41158586153290 9.30038485271668 4.89873000756671
2.11413895550596 7.52664077468654 3.06337808453780
0.722088505043626 4.82422933573310 0.542570160529104
4.03079683812002 0.797791068354659 13.5166866056894
4.41350081538484 9.47625069220022 9.38461379648582
2.21584657579031 7.31838512513658 12.7082685300486
4.31497506668858 7.08466731685769 8.25098986236726
1.54914998237390 9.57881301828682 11.8339894729547
2.44911499207842 7.71488335844649 10.0470002209112
1.03028249366278 5.45740179098506 7.40583815998458
3.30280264398747 9.91662476821451 6.77946889631014
9.59702208798773 4.48635380965706 2.65082405658576
7.33500421544698 2.19783205625910 5.77959403960400
9.89964438003836 2.17134645754332 1.52492666732525
6.88907728452973 4.58467196919443 4.84952492338932
7.64509563524684 2.65502600022346 3.04588710272900
6.24567492177974 0.290755569844210 0.837620229297529
8.51259817910996 4.66376346505276 0.142526482157106
9.56900799106830 4.73131086547309 9.09743264597965
7.49242724444644 2.28844640369850 12.4247263202938
9.62788815657486 2.35450682725934 8.12619482837670
6.80134536669846 4.80276656928873 11.7982155779380
7.83023495815434 3.17064211860070 9.96699410153062
6.39033398106056 0.548987764368894 7.55339800602365
8.72826057065914 5.22217826433096 6.63799801139661
9.13827434376942 9.34902834429436 2.32440208915243
7.07974019543427 6.97911038133540 5.69158008937560
9.13034357597563 6.81496794315218 1.47912587005665
6.59933977704369 9.35489219761124 4.93262429057086
7.32091877253638 7.56132046080858 3.10625538249157
5.96887148100801 5.26056000443215 0.854832260325291
9.23495109289591 0.698754363207368 13.4838341240175
9.53479163950155 9.65229727946069 9.15158494325232
7.52779534244262 7.12182737847000 12.5151373836809
9.44152325627324 7.13606753132366 8.27492294926709
6.57335866938663 9.33576885420315 12.3051994897452
7.60454869041770 8.23525337083159 10.1154857113091
6.00735770177014 5.27843093253931 7.24916467510850
8.39020921313811 9.98039469102230 6.78182481400690
5.06141747305774 2.49987107504709 4.28842002281112
5.13629522045951 2.72131678064330 11.0863960399669
4.66071751831696 7.28975782449727 4.24255938632147
5.06491711409768 7.22758540922744 10.9971144084556
10.1138853313123 2.40248401730374 4.28799484619005
0.178188550210692 2.60688876280552 11.1227278414424
10.0112344197970 7.33400734996493 4.26694517002278
10.3117767206432 7.36750900890878 10.9357214022729
10.0212637222854 1.30361981644379 4.42217820964214
4.57469507036107 2.89278092150370 5.19019294903214
0.391028007484669 1.53122538052529 10.9545041079953
4.51575908949143 2.67356828053949 11.9981401586297
9.96275347915124 6.25880440785784 4.25378211264118
4.17017435328087 7.33627037490494 5.28316006187879
0.244997083777804 6.19931424338861 10.6896872376397
4.54621832008339 7.26596706002518 11.8616904055153
5.12767783855056 1.35713840312182 4.45054056633622
9.78967949606079 3.19478025137292 5.18826024278049
5.50468838574952 1.62148783048891 11.0770066720616
9.91937005233791 2.86075618510131 11.8529136662447
4.90779036963318 6.24974577194278 4.08475084253937
9.54334726119321 7.83974938659759 5.20309460364918
5.21205601744143 6.17352113502989 10.9191735243322
9.85054310184251 7.30356746952127 11.8001337958431
==================================================
Total energy (eV)
--------------------------------------------------
-810.893680600264
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.49873758449304 0.477056691063645 0.424226884628870
-0.667722973768896 -0.202338756344193 -1.26379701059797
-1.14546022702562 1.15497627786752 -7.487290959132842E-002
1.73095728641323 -2.788901340862230E-002 -0.466516585020440
-0.846704891372444 -2.99482418368835 -0.218045180729286
2.75990197079061 -0.836921615270156 -0.754445511681666
-0.147612483782919 2.73427325319761 4.01075825539570
-0.310372721034108 0.895759264556912 -0.998283074415503
1.48015367044054 0.414588365646774 0.313301364352499
1.95598676920516 -7.994414843882720E-002 -0.817462031082602
-1.69334425912625 0.555103150090653 1.13708776128066
-0.752991032013400 2.25123561708097 -0.402952198286313
-1.94671287722722 -0.257951744530112 0.958158745442282
-1.07090632896467 0.373719885611882 0.585951615314932
-0.281940040611230 0.493836560874170 -0.962568914503567
1.16928454975132 0.608815603035686 0.943667971224883
-4.483151641928268E-002 -0.446325300432465 7.621598875643745E-002
0.334680053417888 0.347005192656710 -0.877768782389018
1.09305202549132 0.913499651876848 2.84783071259523
-3.38568740986631 0.359142005499017 -0.290210126523214
0.305276890140010 -2.25292963227228 -1.53903990094417
-2.43330830807851 1.97960184535735 0.401458843255193
-2.997169980414370E-002 -0.213979270508188 -0.341733076300083
-0.271388844245216 0.804511522667213 0.730370675942460
-0.178015145005710 -0.132382223240505 -2.27209925670328
-1.09069298345134 -0.353456448738371 4.59494286782534
1.33145465998331 0.476413428208419 -0.163594479657327
-1.65757289330295 1.05598696367814 0.472120542702082
0.322792741135595 1.16206441745129 -3.26007785425905
-0.447154263621326 1.27025739127923 0.345536152588964
0.534527954103137 -0.523082629339852 0.399422618152261
-0.321765139616192 -0.840035641014685 0.148428282280761
-0.140061918942727 -0.149475137136134 0.154648966346346
0.336355366439630 -0.972072318823559 0.522490922449801
-0.261350140280498 -0.742467859260050 0.835076907881795
-0.206077583340463 1.11119282709882 -1.713480262492316E-002
1.33860223999840 -0.525744253098627 -0.876713326686477
-2.16065969682921 0.250518587355975 2.30502901337277
-1.80492930474817 -1.16995042502339 -2.56305195388537
0.498203068713169 -0.953183327922117 -0.392085870247597
-1.60896580029410 0.964185717039294 -0.259672018686753
0.498620686073310 -0.595607437203422 -2.33279032155808
1.30480340548063 0.922917859859623 1.88035427751329
4.200281916230729E-002 0.250331291385306 0.623967306810022
0.319864918642872 -0.751949558550139 -0.281712214261284
-1.14483339578766 0.609724985833892 -0.761140843781910
0.421108390883635 1.29613893772986 0.175231207062710
1.33042363276434 -1.58252715423372 0.752384654723341
0.860483917410129 -0.566082221334100 -0.419647730633749
0.431487849612796 0.975749373157114 1.40267066938083
0.498067743843030 -0.351229877849844 -0.346132667833735
-0.399130455125820 0.613539735251196 0.341130673365771
-0.120706518980893 -1.35206248968286 -0.155022745749131
-0.943861286518077 0.403155015963426 -1.03741095207929
0.115263120739869 -1.61956357677151 -0.302338226731569
-6.918803642177041E-003 0.493182775941815 -0.187340082278277
9.329649608837105E-002 0.132110812376366 -0.707789716388634
0.338615967141987 0.442059581466998 -0.319160121438190
-3.44275014985646 -0.734665396889903 2.90298592989436
1.04573282197125 0.342618716360920 1.59034347646225
-0.179251461416398 0.444384791778461 -0.909936979282417
0.818766091294960 -1.29397743821481 0.479992437640673
2.306828368135174E-002 -2.48482788646721 -2.36707464317328
0.200021435045210 -2.09275437953264 -2.55932579676142
-0.259714733001811 1.778727939664122E-002 -0.505224973459743
2.52615852330142 -3.506629763923275E-002 -1.02871286898149
-0.448414429006351 -0.238436279005357 0.180089336154382
0.621272420929614 -0.393606538320836 1.32001382014597
0.635375015139675 -1.10716150935955 0.718239218912372
-0.494166392574128 2.03813718161493 1.81141472484840
1.14192981159616 2.926820021741033E-002 1.93941524138193
-0.296376977243461 -0.651778019710210 -4.067487651395373E-002
0.364660196217001 -0.496344636734005 -1.15585287496070
1.24380881073646 -0.333206604707384 0.830952453129146
0.479130013925358 0.248146475558624 -0.381780279621398
0.281602384226419 2.06943735970376 -0.419666036853543
1.14872096854334 -0.313635395166308 2.423727807031491E-002
-3.111784053828626E-002 1.36494900764227 1.04571946563234
-0.356432334243451 5.238140371243186E-002 -0.113998583033988
0.716855254107722 -0.926835412442316 -1.80998806853122
0.736040287469864 0.185165170886765 0.822998699810828
-9.108497877626428E-003 -0.423880910378898 0.663610779516687
0.384829850058757 -1.12406289884343 0.407343758363182
-0.540633583581645 1.38216335470743 0.527523973183943
-0.228500957772416 0.991243534168550 -0.731490912747246
0.937818751889013 -0.246468959356296 -1.08148162410860
3.62649029547686 -0.450563681364604 -1.47769268582913
0.867553187838871 -2.074364795831867E-003 0.220703958338781
1.09656701207125 -1.93310852345101 0.451522127133327
1.229979904972003E-002 -2.07665395046662 -1.46317702451764
1.33944237238579 0.526196736358484 1.22350656358490
2.35153655743084 0.835112209187232 -1.66164326511907
-0.838051820820488 1.68139733524753 1.36176926546137
-0.815208560254695 -1.01839438026425 -1.39933957802913
-2.17340387430717 1.65907125226705 -0.236982783862943
0.896275270875614 0.859081746943312 -5.40040433976905
-2.827578108382653E-002 0.593326557854067 0.633402965356595
-1.904222335077915E-002 7.109079186607024E-002 0.116984195625969
-0.353878712725216 -0.156239579831684 0.208433552510007
0.572397684759590 0.670973956624030 -0.175658082225913
-0.165456387385642 -0.813211196617468 0.579671867077467
0.474861287220319 0.261920548873372 -1.58152973468170
-0.262919132448891 0.303548391420110 0.329139572277400
-2.11184639192398 0.590208722013798 3.29243266779920
-0.342915654443843 1.27906894547933 -0.255744871269156
-1.115000762667774E-002 -2.45472422034780 -1.65143173809786
-1.07728698797509 0.705318972493074 -0.512432000434682
-0.347755921829422 8.383496285529569E-002 0.923402907893784
-0.347649972687106 -1.11786359075935 -7.004793476293499E-002
0.479572282757780 -1.11484876383992 -1.15874462309079
0.352519285505620 -1.04083903751743 -0.642413705563715
-2.62066388972493 -0.516527828289611 4.46384237334618
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.7559514039555 2.56585324752191 -11.8055444400062
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.21776388670011 -16.1842902651596 -10.1534725594923
**************************************************
Configuration num. 106
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.180738933607254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3485304334911 0.222345373650178 -0.143759639457479
-0.463463163952601 9.72822762910819 -4.412644505987434E-002
0.339655984742111 0.553024682178088 13.6185984108871
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67374760078633 0.613879385436703 1.21109116348394
2.36082082681189 0.550381661151042 6.26047579807275
3.93452102758119 3.01974421009662 2.91678553606377
1.47391309506372 2.93471754532907 4.51422359744591
4.92285944519624 0.714534798709488 7.99976719932036
2.51557577992560 0.870789482564255 13.0223599131268
4.12640544277204 3.21907147138162 9.48898054848698
1.82538742241008 3.20262783914514 11.2579559127175
4.45406393671176 5.44181663868849 1.18857406685738
1.99237566349467 5.44934698927075 6.15860344474184
3.65197255078256 7.91235374489222 2.84895911077468
1.31815730385108 7.82768801164264 4.53102960242807
4.54596601464989 5.53614964156521 7.74372183288143
2.17271968261468 5.61754649286478 13.1281357849661
4.07348241664032 8.05365547474665 9.60925584372918
1.59874702053544 7.98986543930888 11.3431913456565
9.96545551417916 0.582091439454947 1.01341899468090
7.44657435914660 0.723974538999938 6.10777365206214
9.21427556657679 2.95880856991771 2.73350782198820
6.82506374829812 2.98281836047650 4.36978810504574
10.0578699799361 0.775934463981578 7.83754123830161
7.62382343262455 0.930532908576656 13.1874385701425
9.33671508331472 3.24231252094133 9.49997384915157
6.88039312638227 3.30554950075192 11.2351874300375
9.58828750093100 5.41784695028824 1.13032757717963
7.16325880121893 5.49315134874509 6.09084241129219
8.93408939199122 7.85269487908189 2.75673873385533
6.34499310311511 7.84840456703940 4.36460495400521
9.79752270156943 5.73139014226192 7.74581449171869
7.30723634644413 5.66582517739341 13.1732240201348
9.09241135896092 8.11261691349878 9.63683462888674
6.71168950324642 8.04056762038681 11.4540315338651
4.22859233332356 4.56684968482302 2.57573585830978
2.30198408196310 2.06772623822483 5.58364862621865
4.48892982580863 2.25043555603452 1.47495409162922
1.50797042144721 4.46438506417820 5.04555727659139
2.32513990106283 2.79744552831534 3.04379344358592
0.677630441811599 9.74274753070420 0.617265773308895
3.26006760021577 4.80813643738498 0.162525749881359
4.30324426634637 4.77251515449333 9.11858260405654
2.55546954026837 2.44603337192473 12.5022664438983
4.46700907456749 2.28780800610288 8.20703042178318
2.12264725331541 4.82011261967040 11.6539977060470
2.56481420765595 2.86815326424549 9.87423146373080
1.17650757626411 0.603327302265569 7.31767245083557
3.48830550653705 4.94791102996505 6.62990003346002
3.77259359688370 9.48585468748855 2.48224020465630
2.14719823195286 7.03189046321633 5.71945498182605
4.07012176236384 6.96918875652615 1.51193177725940
1.46263190884192 9.42863460576969 4.90156522231606
2.08833014499391 7.48845252830638 3.14500428223930
0.594785908212010 4.80760161525892 0.485878762304876
3.67368924999462 0.304934747346958 -4.437424781177652E-002
4.50696863522624 9.51838558100146 9.27151909773275
2.25035535611521 7.26536555523906 12.6859258237895
4.34683533167467 7.11530246994091 8.13734709455804
1.58529516199400 9.56721273863351 11.7427896208499
2.56614485922822 7.70260215452795 10.0774311857852
0.941294516570759 5.45075755566665 7.40207633912827
3.29391810642840 9.88123047950261 6.88884602074016
9.62095647167658 4.56827914034902 2.56334084851803
7.44423337959076 2.22191519516181 5.72598038173060
9.84536957185232 2.06665138395239 1.51089831865418
6.94196541071263 4.54136747473571 4.82202023021301
7.60876637264327 2.74147835115334 2.91806748598256
6.36730998381054 0.398143250216228 0.954399212999653
8.43197223284945 4.75916650544702 0.192700832335683
9.70183595793463 4.77664914107660 9.08674915337274
7.51984793203792 2.32592375165975 12.4869334154523
9.65939986423560 2.35347372562930 8.17127277197686
6.87440038752609 4.79580961188113 11.8749560142446
7.77672249084692 3.27489650670940 9.93085763519537
6.40594792208393 0.543559937440732 7.30544554515310
8.68982892223664 5.29873218221766 6.69724657057342
9.14211896541256 9.40625776434609 2.34921431582947
7.05158325443583 7.07869871700690 5.58280880047630
9.14495052711494 6.90264826792756 1.39532785587319
6.52197854871003 9.37978180465203 4.85926711712890
7.29374587949669 7.52500197329526 3.05002504876503
5.94124851670778 5.20134425816023 0.782541968628920
8.41713342338533 9.81054262860193 -0.146439826293906
9.56552279387127 9.63096477635644 9.14577932859042
7.48304531762182 7.06984655620309 12.4668106314305
9.50032972644238 7.23701995997845 8.29522254077270
6.53293641027408 9.46400602777613 12.2996210841514
7.52976534490767 8.35161252465148 10.0107577633901
6.06383513527754 5.17752135398681 7.24928695985990
8.45529713830726 10.1148747238044 6.68486163512377
5.08442130587194 2.31311743731936 4.29008125098297
5.23432353396435 2.60305745059238 10.8439224817750
4.65340939598485 7.33716082678715 4.20593795794693
5.15607197279897 7.36327218081380 10.9551316019207
10.0946279110223 2.47857083077096 4.30054887015397
10.3707542985799 2.79413228895052 10.8617801053315
9.95085030703386 7.46557645297310 4.21994827128826
10.2351927075965 7.50109092287502 10.9436069237127
10.1894212389357 1.43592089218254 4.56276477078397
4.77540641872839 2.47286183897538 5.24709470081446
10.5260958914068 1.73588448143741 10.5593543268010
4.50590446642103 2.50527374198077 11.7889542655746
10.1320453140571 6.41190757313529 4.01177909970327
4.19779714325498 7.47102279779140 5.19944931967956
7.726295053478396E-003 6.22968680718894 10.6491783523126
4.46878698171960 7.19241544213058 11.8319980519762
5.19941630463441 1.26132626089826 4.16392184373901
9.50548946865904 2.86574907221246 5.21089806997685
5.31076904794345 1.57921043806271 10.6208563274076
9.98151551944381 2.94235855872018 11.8423503386509
4.53296633865850 6.26009096704756 3.95555951500240
9.41902459574698 7.39264296202094 5.19168101937570
5.25452823589403 6.39710697344578 10.4695350874870
9.81029237007299 7.40539799214563 11.8996940894563
==================================================
Total energy (eV)
--------------------------------------------------
-811.954622670451
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.89797043086294 1.57528333100153 -0.455747103098171
-0.567711000413612 1.81850276242339 -1.40123246935306
1.69048047094923 -1.58319587855244 -1.36755417609765
2.520969060367284E-002 -0.983890971073425 -1.07974105582335
8.220130276442698E-002 0.748980227260553 -2.55454730752619
-1.29223408923180 -5.414319405199875E-002 -0.279607343724861
0.282112845502428 -0.939448928688246 1.07800335383118
-1.79602682625942 1.18115838151611 4.669107523840686E-002
-4.02101586157112 -1.18244470926639 0.953439829592985
1.17458640744149 1.49963183885939 1.85723650961713
-0.499357551805680 -1.25926933409116 -1.60139762697504
-0.200766318901305 0.478777446321184 0.483146917500014
0.113430732802132 1.28274842503101 -0.626180279579669
0.740075115920454 2.05508916597705 -2.39521549820246
0.926819015634131 -4.41205936584207 -0.552031548729122
-0.758145440968312 -0.988535265151718 1.05589576669423
-0.152079825598213 -3.08038869844086 0.791274267377326
0.530298232862680 -4.15503138592934 0.470987335494982
1.34886610462244 0.135682914008557 0.832701331933749
-0.786099059806794 -0.321827229721170 -0.199582510001161
-0.983004278940302 1.28352095503253 -0.485312421618716
0.101140396744934 -1.03062455853287 1.92527737106382
0.599192677578888 1.52116337357549 -1.15530903270523
-0.879433027526007 -1.67641419892176 2.32477494101112
-0.476469670302435 -2.47035341681641 9.619375605111803E-002
0.652729981794787 1.89328910726920 0.452084878139785
-2.35161302611236 6.113087153997965E-002 -0.251587973805646
1.88131525320505 8.830624224012726E-002 -0.722483518068297
-0.962076665929949 4.096928192287329E-002 2.88010217093602
1.60549161144757 -0.557489355934595 -0.100410868637381
1.49024293991104 0.896745409847461 -0.851230322585731
0.254197055047299 1.97024563929270 -0.627128679968252
0.304666678357328 1.01002962730136 0.227472045521607
1.15418974848178 -0.577714006464524 1.18686042179675
-0.562614286414302 -0.798093472781274 1.42706792908847
-0.615092786347502 -0.264803279441715 -1.63157964088549
-0.883546653158249 0.185300765585460 1.44487253710759
-8.852469206459079E-002 0.558671156454983 -0.563870373796202
2.22951289153617 0.160947213532555 1.14771052635561
-8.593805094855443E-002 -0.532102670087711 1.08606931321336
-1.09426536351002 -1.16638398896509 0.326146044127535
0.758179522924706 -1.31386539618574 -0.727612053794451
-0.915421246667290 -0.815640863843842 0.771748705387223
0.720162118572679 0.218002124639275 -0.875071749170284
-0.591339946404333 -0.788630868663428 1.06553087572030
-8.136615679497734E-002 0.655339909261383 0.137901944656315
0.149883361251066 0.190645435432774 -0.331306157842887
-0.691073063661817 -0.711808930210318 -3.268594884662140E-002
0.130003654874009 1.22271211255482 0.444864757807195
0.261155215772056 -1.22682117082069 -5.897736758671712E-002
0.130684665139800 0.479635709595889 -0.651031141656057
0.140710211991993 0.234101309031211 0.213310683522731
1.51846729219066 -1.46105448739070 0.418147729476119
-0.221396524685255 2.33397399278924 -0.232101995890962
-0.601494290614412 -1.26739871220893 6.923166172945082E-002
-0.216994964309065 0.884512862026696 1.05376904088478
0.811009218217616 1.70495027338157 0.821819952393815
-0.413134499916158 0.715665581955745 -0.903440386614046
1.51364831261714 -0.297563303331562 -0.953162887206520
0.959603566094732 -5.585592666285046E-002 0.502896583323688
-0.289259510938438 -0.347820736480889 -0.799072923565061
-3.940582610358447E-002 2.79439754954997 -2.23505598038491
-0.560139266946191 2.12088135823909 -3.811034175220106E-002
-3.819424341929459E-002 -0.180296380558371 -0.776549210067536
-0.456895617335039 0.156646965829371 0.798233220590510
-2.03847885238678 3.775678661777656E-002 -2.400086067945055E-002
-0.837218849650354 -0.670994473594389 -0.550678034212017
-6.290288073659962E-002 0.688789030159899 -0.678870930366142
-0.325095455224801 2.53132438969082 -2.08372676000060
-1.456777107112363E-003 -0.671345693285772 0.407701169455108
-0.221807833345440 -0.597800311869118 0.440759716346468
4.465928509337688E-002 -0.444488999392981 -1.01594654401482
-2.07836472772575 6.776414894545894E-002 1.55701369800739
-1.41586871934761 -0.413311248468913 -1.45225139049952
0.656118498150542 0.643886343534877 -1.04969017261302
0.566089218126624 -2.56250727522554 1.99191298884748
0.818337905131183 1.83422619502052 0.880830275619525
0.391971179476599 2.32639499180063 0.587068066922614
0.709106807195548 0.723182273605737 -5.223045995988008E-002
0.985202579917872 -0.370869363824479 -0.798880114662923
-0.319425841249073 0.480628712301804 -8.193280682348816E-002
7.228718563637132E-002 0.125479861147011 -3.263382466916723E-002
0.776425721201324 1.49915567283627 -4.802451500751048E-002
-0.835246906487030 0.266407114290636 7.939723184304021E-003
-0.101872705400541 -1.40011949348794 -1.61349391693751
-0.216230348359575 -0.851730192256286 1.11202189501540
-5.509358712179956E-002 0.217895058979107 -0.133852484634795
0.363021859654326 -0.826756336516859 -0.305548593144498
0.740218053499490 1.60183916173739 -3.25489218934806
-2.15523871727050 1.70055809544057 2.16361520070312
-0.518232447287589 -0.556818300659964 0.355636693215569
-2.22062841881084 -4.607981056560825E-002 2.410737486150210E-002
-0.432097957183269 1.36991609221661 0.889720548247113
2.76508708611980 -0.215888267135355 0.381583921847876
9.656002962958564E-002 -0.649690723229910 0.461962344724623
0.888210657020033 -0.704454484765719 -1.95984686804980
-5.592987783000333E-002 -0.797881077010875 -0.474500060878690
-1.38171888012580 0.609522439399075 2.95037706131052
0.104082424930438 -0.144850562673294 1.02042454349773
1.75568546656252 0.713070077728847 -1.47723694525319
0.193987836160625 -0.838151545183058 -2.234774605171856E-002
-4.278286295641875E-002 0.215514409813568 -0.177324093464134
0.190600564346854 0.793794982927663 0.852044566546271
0.526002588091734 0.124384647241190 -0.517346152528288
-5.876049001394636E-002 -1.14347038087105 -0.314357689600126
0.946982833055473 4.210034752113421E-003 -1.09343097107739
0.614694024952916 -1.74568183670118 -0.440346891735326
-0.924998118883398 -0.377792306700838 0.947244559008223
0.474055622508533 4.992562166202556E-002 0.401188767429991
-8.827693701225116E-002 0.574664338982300 -0.455535636792653
0.499130282635038 -0.725943123469218 0.282118042732932
-0.795191214995606 -9.566232730568454E-002 1.51045839652475
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.7446382963114 6.18970243424058 -16.8811894945079
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.42421837726823 -18.6143662780501 -1.39899098787371
**************************************************
Configuration num. 107
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.217050330463944E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3349780256696 0.277495865135932 -0.137556691292655
-0.464892559239268 9.73366729161229 -8.770276253590781E-002
0.339630351147156 0.552982945799700 13.6175706249766
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67611166221020 0.648484325295067 1.20803665944851
2.38815173377239 0.646536364282236 6.25218672035936
3.93270746059016 3.12405300945701 2.81215520576623
1.37805474105740 2.99379413074105 4.44131744935120
4.99588969084059 0.724229033131641 7.92471987336129
2.47406556941989 0.857349531559028 13.0615368565618
4.14764869194147 3.19825895114694 9.49877235462172
1.73440674046647 3.25523678860924 11.2535696342708
4.29164648656111 5.46909234877641 1.19788693501473
2.02979511585458 5.55207812832777 6.08942290926106
3.53497873907953 7.92858372650865 2.80848191456309
1.30175321240854 7.88164964651565 4.52721968156468
4.52892041166477 5.58212245756423 7.70640890232228
2.21729849335386 5.56021981462137 13.0646353102126
4.17449078454715 8.01398322524397 9.54405559316872
1.66323970870839 7.95380718127875 11.4629583699926
9.93810396174230 0.518349946801748 1.10514371875100
7.53312101509201 0.693467984284857 6.07224510975907
9.21158015721196 2.95831518450388 2.84285361897435
6.72747424120033 3.04937044228016 4.34503761570263
10.0673549967663 0.894603845673081 7.82568772419496
7.56809721199710 0.920200028854437 13.2803871986159
9.28233688398637 3.27881097612294 9.50708304903813
6.75068735853229 3.30428247387460 11.3618621509678
9.46596262481039 5.34289598321449 1.09114249280961
7.24300375453745 5.51943328395543 6.06904716521909
8.83877682569960 7.95364003093999 2.77494497037929
6.38298953510447 7.95994830808718 4.28699222754148
9.76544818134969 5.85412578853171 7.87755576063224
7.30736336561699 5.75546125151007 13.1590210680294
9.14034960693905 8.27123390505007 9.58685050038499
6.68289724856813 8.13663686824629 11.4454929380049
4.28577166737882 4.71089284676993 2.69717464233216
2.40349273452655 2.08377098343639 5.52483280913871
4.48566664535264 2.16754611961908 1.56307689597742
1.34483805502808 4.57190157058955 4.91400071311958
2.26352893608762 2.95663251417237 3.10929612862189
0.650084840588598 9.70165549501493 0.671948624509149
3.22198563363128 4.72644239379272 0.271596440556920
4.31990054716025 4.79116346954739 9.16997692638986
2.32264531607155 2.37566589888406 12.5533367994655
4.50033850655970 2.29089028886820 8.19327535105808
2.24597155451986 4.72528846175799 11.6732199238014
2.55513666996987 2.89336352054410 9.85533924250071
1.23462097848278 0.456756038824508 7.43190117227864
3.44922603080977 5.05759458165499 6.49986099519767
3.81217113593151 9.44940228531020 2.47023035847512
2.19164729414546 7.02438538680583 5.60504781041482
4.12594471261233 7.03239886868533 1.60511133151430
1.54296459624661 9.42839570391546 4.81940166369267
2.01726972210789 7.41843230376983 3.12248585341660
0.554230729883539 4.91904706297465 0.392322813167046
4.10566211821228 0.714360790658740 13.5150407115418
4.65033588853036 9.62256323460255 9.22888996107573
2.21528075338233 7.11971314861471 12.7192949169094
4.33414442014512 7.17536551521811 8.18696624862455
1.55132133508220 9.69125509394536 11.7152461114678
2.61367497487805 7.81491984802002 10.1314675221096
0.917258319974541 5.49948449919054 7.35580920040340
3.32500607310569 9.85784324389645 6.89018255753139
9.55351391016847 4.48151602492501 2.44810024768082
7.42280688303494 2.22648925676190 5.55534646724094
9.69067067987802 2.05308305069720 1.47690879152847
6.97968095951481 4.55715531261453 4.77808370721177
7.58529056733010 2.76124583895830 2.96962721591874
6.28074071474407 0.306779740338301 1.03616557553774
8.43144003149111 4.74678329701133 1.525611777787265E-003
9.75350937143742 4.75554461056589 9.03070945498734
7.53401297181903 2.34922731141810 12.4732751014936
9.65639206268377 2.38904569433748 8.17397826788978
6.74013365452597 4.76633810931641 12.0179134065616
7.74875576784697 3.28422431494388 9.95534732711758
6.35094505025076 0.581789880300857 7.18148614599691
8.67570189213756 5.29916572729924 6.67021576602938
9.17603393279660 9.53679098866252 2.39566158798789
7.12505432096511 7.09535661947841 5.53751211857326
9.22887204698132 7.02223861754266 1.44260785158552
6.65260786758121 9.47534814232603 4.81009922752970
7.25452861914171 7.75856707007214 2.94552797174105
5.91196039744478 5.15125917213059 0.750651205941977
8.67978280238327 10.4335947113771 13.4026133481565
9.50124820396666 9.74058242693529 9.11123117215701
7.46627735165161 7.21168439881285 12.4864711245203
9.44619178286817 7.39357471891349 8.27549564134283
6.51077756572917 9.50698913577840 12.2697083953666
7.52848635226110 8.20997923120856 10.0506847727408
6.16559936898583 5.17812481473484 7.21115539878038
8.46956729829620 10.0608344253071 6.65190072642480
5.03024284231717 2.37556618078319 4.07906469298471
5.22475331652529 2.56498053043800 10.7965584447290
4.64711346159945 7.34273071624580 4.27170497493370
5.18429173863557 7.42487540759666 10.9542455842494
10.0987931134347 2.44439527372327 4.33376615807210
10.4050908666445 2.79596674812258 10.9865386373999
9.91960626741156 7.43471546668938 4.15150417811160
-4.714903670235999E-002 7.32414710455492 11.0607312937397
10.1429050934983 1.33478798770166 4.26809439458779
4.48966886376444 2.32036619595997 5.01017761308083
0.518064071963347 1.43766723359336 11.0275254538153
4.77555596079343 2.17529055502561 11.7839513929843
9.99305435565020 6.36014405438199 4.26583488371542
4.33827816412764 7.66508010808239 5.28096016035072
0.335835300842349 6.26763390652586 10.6243524087648
4.55409547145178 6.94289776338541 11.6565147409395
5.04228189867384 1.36286216434439 3.74563793210116
9.58218993019746 2.70837605187315 5.17845523943838
5.72351551736850 1.66488849116430 10.4254947364898
9.64186255901535 2.82530124533542 11.8405545296821
4.57264482845405 6.25524256024966 4.35729008500341
9.33465494041261 7.85856663424807 5.01733695560469
5.59661851367222 6.52867705485891 10.4582716320929
9.58327397438310 7.26529341604752 11.5718308859700
==================================================
Total energy (eV)
--------------------------------------------------
-810.142589264691
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.143582792820230 -2.68937011947337 8.515073434214343E-002
-0.137037104945111 -0.767216192767325 5.627654212315423E-002
-0.285392634851845 -1.02586737516950 1.05273053525957
1.98953215570776 -0.643200275490900 2.33624542055848
-2.31402973047177 0.939667277492537 0.254883964363263
0.189513109725996 0.365945304453140 1.38601216983254
-1.07470589247102 -0.754547844615060 -3.993062832022581E-003
0.331808916226259 -2.26610531998511 0.245924917142793
3.11480427857613 -8.631599841102131E-002 2.14406011646969
-4.70117900838448 -2.04914936521354 0.665718647452389
1.16056307241205 -2.01188775660180 1.84829733239091
-0.956385934573034 -1.90579626521363 -1.26249524006683
1.66607368576069 -0.775812599903605 0.243067920800546
-1.85475166847274 5.481948864182507E-002 0.828937752992560
-0.740516542450851 1.76596571370715 1.90520176715682
-1.66148011999548 2.52610126587936 -1.25531496719430
-1.18954636520679 0.630945293560621 -2.28368197264700
-1.13626325037764 1.46168068842883 1.14343493408449
-0.824340823629005 -1.99163141203567 -2.22358390489096
-0.610684218344512 -1.57436463848777 -0.858322465396139
-0.991136802651375 -1.34796752940596 0.112641440730774
-0.223330312884974 0.991259204453431 0.435982708178451
2.09143353614307 -0.648208199522457 0.907269864105320
2.25807232627127 -0.695402993692163 -0.887940379940034
1.80291243663241 2.64386746897152 -0.755726744285830
-0.986130427403885 1.62787611114995 -1.55897059948138
1.90207519120083 -0.648014803379508 -1.81040698207041
3.780231816551710E-002 -1.50481736023707 1.93401037749890
-0.234996375317683 -0.719690378589994 -2.79840354799771
-0.704464145323549 0.126200838441060 -0.413938403976729
-8.508212537415284E-002 -0.591871894097706 1.52021245605889
0.869992105753744 1.16196275320542 4.670060263175310E-002
-0.607970568695901 -0.148713811950771 -1.43636396510962
-0.815209805878973 1.18612486846755 0.285340366783337
-1.28492414817481 2.12303067919595 -0.403315783302247
0.560315715508735 5.227357027946921E-002 0.838767980707038
1.74808557017882 -0.142013186572948 -1.83448612670949
1.42160950113898 0.130874844451556 -1.33637126886649
0.632730979446216 -0.258845990361013 -4.819412689453266E-002
0.176919382102950 0.379073888861290 -1.54024165511732
0.257162296016711 0.578982328012926 7.975683523745362E-002
0.640907256481582 -0.617522704083709 -0.519780518844880
-0.490077055274459 1.17475260998155 0.363693748158581
1.568179567490581E-002 0.456105614003460 0.457642317448147
0.820826588770540 0.172096201641637 -1.17123942436944
3.81438572773922 -0.274679546330558 2.50820709846015
-0.217045221357436 1.96503517767067 -1.17021836293259
-0.596414411028311 1.95322520107704 2.326173463539604E-003
1.095551932059240E-002 -0.915472767241384 -2.15415850967987
0.102772446008996 0.943302531481520 1.35260041549485
0.222375283155996 1.00345688872034 -0.830326562330208
1.140338059017796E-002 -0.661200133958222 0.351427908100197
-0.877015342049380 2.857507040209926E-002 0.578770721213770
-1.08189349384315 -1.65161898175713 0.239766907503940
0.977306817818588 1.60892806929456 -0.286980145084441
0.310948093009246 -1.77589133278277 -1.97112949373645
0.791072289009216 -2.87725811984060 0.106269329318452
0.398626703726306 0.369900885770154 -0.503058185464302
1.03992877468955 0.229983195751091 -0.768399555545607
-1.01812777157941 0.377779465432143 -0.927670160932562
7.364633587015340E-002 0.990679098086853 0.202262896665715
0.754931399539233 -0.560715010820639 0.730438744070810
-0.285966996513926 2.14642545970670 1.25018108517739
-0.131267541882515 1.55963519334756 0.109798887146382
0.321376648317349 0.220963090438042 -4.563549906548463E-002
5.524172493238121E-002 0.638180657699380 -1.11039763726606
-2.015146424211760E-002 -0.226549965262883 0.598657017720424
-0.275681367806140 0.932969509281197 0.836673684181778
-0.905714881073270 0.170287804674327 -5.956785833262607E-002
-0.532630642387606 0.769733563398771 0.115586316224078
-0.235490758976788 0.159449144744084 -0.597742444636561
-1.53091772803985 0.101249377216418 1.10499658541973
1.57584578184209 -0.106807761149579 -0.261135844857123
2.67346651967712 0.397674754981111 1.80783618195694
-0.509406304345250 -2.13997132668068 1.46404325113476
-0.317545359678447 -0.752089681242255 -0.106353305128331
0.105204935946526 -2.29329407524814 -0.323101662894323
-0.428138139390404 -0.770288595177466 -1.76360328216102
-0.592312919773562 -8.202140159447888E-002 -0.251816348427706
-2.25385506228230 0.803376273804063 0.513556393085691
1.88729809568001 -0.306090977047742 1.90736291282423
0.120161680313756 1.70280689079040 -0.453286428061329
0.802301009986734 -0.762450526329660 0.883625913812801
-0.472857058962803 -1.49231828217909 -1.10548245887369
-0.478437116204834 3.987995997525789E-002 -1.05783178802065
1.64811717165296 0.298217532594990 -0.490339021982074
-3.90227858179875 0.852521453551826 1.49827709933219
1.51172632260843 1.662586196391495E-002 0.383416333053773
-0.292385286865180 1.44626220778473 0.627047439804395
-2.039865062206392E-002 -0.600036212162941 2.55045869305594
-0.165924582763402 1.42593635007141 -0.229589160858663
-1.01559082719300 -1.36441363927321 -1.98403433071518
1.43107415618576 -0.884679190113599 -2.43489797289373
-1.39694351601053 -0.608879045546320 -0.816393339961494
-0.304840023693474 2.04029718861945 1.70558810378963
2.59855227217743 -1.02460564596378 -3.62966065189288
0.305802008233560 0.482549365802192 5.235927370379877E-002
-0.103411587622719 0.282379632935862 0.817924279501579
-1.23361271917301 1.42140599709697 6.485172071148917E-002
-2.794503152258132E-002 0.669930549076539 -1.34044225735345
-0.101287878805571 -0.424326328116116 1.379775136897677E-002
-0.256927746965240 0.407746491522493 -0.209922997022181
-0.825107231970961 1.85629510977460 0.489131703197272
-0.820353048764250 -7.280000440432546E-002 1.16166346825194
0.556730236132573 -1.06255827488570 -8.421525572224420E-002
-1.35677048793725 0.891030532256239 2.33967620822950
-0.224792432716086 -0.409090299075540 -0.300717164319692
1.52904187484440 -3.424716759708592E-002 -0.514501427155242
0.302226017843433 -0.140479066240665 -0.452955521778924
0.289146022012137 -0.594549600134399 -5.024887408285316E-002
0.235434364478571 -0.281974814892734 -3.700617129990021E-002
-1.62067140243677 -0.734383614116245 3.20901852587082
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.3244802996028 2.07660079836111 -11.8523014744249
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.85608293939547 -6.44441115195089 4.53422056639499
**************************************************
Configuration num. 108
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.217050330463944E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3056521532550 0.341648361738478 -0.126064657909675
-0.465519222677910 9.72552435332788 -0.125425109994641
0.339360251174845 0.552543171563263 13.6067408936634
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67381761157594 0.593160665139932 1.10353530697040
2.34133062267930 0.646417095119677 6.22942879200158
3.91676018736416 3.19083784196475 2.76782223870110
1.51420572316689 2.96535395167030 4.46473342143516
4.93211243175554 0.640868917911186 7.90679243167371
2.52118263957091 0.854311344108350 13.1936093012204
4.06008552467670 3.18413421071621 9.47902541379881
1.71235038215627 3.18846065766172 11.2643066698621
4.33982657389296 5.48992740968081 1.25312392089873
1.93587146880337 5.54975200586407 6.08579749471289
3.61502627466345 7.88349392587542 2.84314125066841
1.27881315295688 7.79822687969481 4.49217319168961
4.63050266727298 5.58379231839325 7.72152418725392
2.18353175290078 5.57242757904676 13.0729951293447
4.14177928743532 7.98228088078525 9.56328651876507
1.52729858688676 8.03429895419586 11.4029314959903
9.93333360182632 0.573701039002504 1.14474233329365
7.51751007579801 0.740947785518645 5.99947211246096
9.18635831637070 2.97208824700958 2.80830833060117
6.65756996296600 3.06907948854308 4.30760554277881
10.0263919616454 0.975778632345932 7.83686082697754
7.62796446171257 0.969960185987073 13.3382089661783
9.31332436986629 3.32670281206355 9.57453377852715
6.74220090938030 3.29282969800467 11.3837094400557
9.42336643950981 5.42009129721422 1.05251312186102
7.22467051681260 5.62128067163364 6.00673438901172
8.79793326581244 7.94491946875471 2.69847672785751
6.32220293891881 7.95946627226488 4.28910351661163
9.67174521107036 5.92557632073458 7.80470922312491
7.17932578597371 5.79843986821529 13.1687802281643
9.18809420940543 8.36799273920638 9.61005722494096
6.69075395533951 8.17496186339268 11.3996467607439
4.35648251052589 4.78892045727393 2.73547185058819
2.38434041389762 2.14797642099091 5.60344762458120
4.34554668989262 2.18008845330024 1.49873178218621
1.34726742501316 4.58112909735743 4.91329393749901
2.24259034392472 3.08477655643393 2.97589670483681
0.683104837538395 9.71061616150324 0.583918635225902
3.21066837165266 4.67149474952334 0.361598255534343
4.28258136947501 4.69749285704325 9.07264010493944
2.27821506217134 2.39333604890794 12.6030028909133
4.53958925262276 2.21232304832380 8.17464014233279
2.27805903289160 4.72636966504081 11.6562360902280
2.50214598390800 2.92693278740454 9.86684990135968
1.29001754593460 0.477732764453127 7.46830719854697
3.55037995001537 5.12475503937508 6.52401271383971
3.79099990944083 9.41289185321670 2.26558564922742
2.14374883592420 7.10712573029044 5.65591559393020
4.12401708864862 7.08387503108758 1.46172430182576
1.50616998561201 9.38201401822118 4.81995214651562
2.04287999716648 7.44957944372736 3.02147021069939
0.492947625122755 4.95308652286915 0.368130154557343
4.01837211774757 0.701432723583373 13.5099790667867
4.50238019253349 9.54363652845111 9.19591949140889
2.13493554662494 7.18424746945160 12.7107063513632
4.41103131912841 7.14860465000614 8.16393653630443
1.62897380102511 9.60055793430868 11.8769360050342
2.59444874560385 7.88169053131599 10.0523547701106
0.892094946530495 5.67738378487744 7.25285250469883
3.25156981164308 9.93447785156836 6.78556857117890
9.54565970816896 4.58229199564424 2.39214819156892
7.43974603177427 2.30929562259881 5.51926803708034
9.58338434570945 2.08901535189727 1.54273635974151
6.84510995043025 4.70274513942420 4.68302810532407
7.53398010066214 2.81033110372832 2.94539241224109
6.21852655032922 0.347394872054078 0.925032762990798
8.33266445237764 4.70195811229773 -0.102599152727794
9.78637389384135 4.84835391009352 9.04714377633727
7.43893774688594 2.35144874946643 12.5092629656709
9.53422702479759 2.49464037471711 8.09562779355170
6.53111654809952 4.83409695966178 11.9836494046995
7.68812416878414 3.32351712462543 9.99121923390510
6.27647354779611 0.543401123518476 7.11389237881426
8.67105611109141 5.45357937236052 6.64661104844124
9.21825471616125 9.52731450911132 2.40392934323273
7.06377949364443 7.14749039055545 5.65153464897842
9.31977541269366 6.95850639530373 1.38653929195885
6.56680108332671 9.58397303831323 4.62027393958452
7.17502711322694 7.78033650224268 2.84220454596514
5.77863288097322 5.16533295043484 0.759002336288923
8.88573133951977 0.323667648265174 9.517702089649329E-005
9.43157501773558 9.88619176820331 9.09338304648735
7.46722646449712 7.25048221903159 12.5436610342207
9.34233307529310 7.47597777858846 8.16671063093150
6.49613237458682 9.61428594663902 12.1443011425000
7.63545436981708 8.03489972697163 10.0327271104925
6.01813839625099 5.22160856881432 7.13178680006416
8.49747954212294 10.0055189605842 6.61804122068788
4.91730997419090 2.43674329955802 4.11224003769300
5.05707339614776 2.49773740539145 10.8553882262438
4.56607928650673 7.47918690697827 4.34708528192585
5.09424795207311 7.30184926613960 10.9534293182616
10.0910017450640 2.67011351486075 4.36142962734434
10.3614305651590 2.74264167290261 11.0193240525150
9.82144833062846 7.53851310034233 4.32880045317856
-2.912043664670361E-002 7.24741110520229 11.0636291836324
10.3041467893962 1.55754325115234 4.51881310918669
4.41460339843969 2.60272697403936 5.04502781443838
0.336482919098112 1.30267716532736 10.8685590517406
4.52148471028076 2.11579831451599 11.7452912481177
9.93184440405634 6.46820854168367 4.28931858766942
4.30878467333811 8.13737314020479 5.17194750664099
0.363590922406326 6.23701902856211 10.6984416677868
4.56114130418666 7.25709900088554 11.9648041416564
5.14338946298894 1.46486486786469 3.87343292495825
9.63952738805028 3.01180215667594 5.19008115619407
5.39753940952016 1.50818894910825 10.4376251489907
9.70430615738204 2.72754024919334 11.9793908992058
4.71949242308936 6.45303286920331 4.42302915929355
9.28588695755625 7.78752186469223 5.25339037564755
5.49989211594283 6.35653938038436 10.5246129338830
9.68663343666167 7.41808303288355 11.8254545105545
==================================================
Total energy (eV)
--------------------------------------------------
-810.233053475069
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.21156995806774 1.39446033503996 2.41583766854979
-0.367848644659121 -0.878590453097818 -0.295528842984006
2.420958351847025E-002 -1.55708730222093 1.654796331186970E-002
-0.298902435370410 1.74823004651679 -0.168896806154120
-1.64440338964753 1.38753916256519 0.376330587623452
-2.29082248104497 2.32083032954341 -3.21593136576736
0.985639017304690 -2.40055566687252 -0.638222013132368
1.30163221539250 -0.219222413627926 1.56236242430689
-2.28664967794759 0.246696962500488 0.785663620258532
2.95233244023115 -0.405052541089255 0.309040112879623
-0.210950332892383 0.204570820810910 -2.17237212038065
-0.408202978938663 0.282202474484572 -1.35035634224041
-3.42596477223230 -0.200308587172346 0.116461561236845
0.145477706222141 1.16977137726444 0.541371491470778
-0.763537279958600 -0.113322266578645 0.199610144693409
3.63351881717294 3.862883128101591E-002 0.134111836739952
2.12197159200512 0.970446201439756 0.801735942703886
-0.671973241410188 0.382684104591931 2.33091435753648
-0.948768356817117 1.96910096215357 0.101478599211957
-0.436904774698370 1.30295210788325 -0.156690183636887
-3.015723600576082E-002 -0.553530443525208 -1.59572926676817
-0.906262783704902 0.157082517174933 -2.43058200375697
-0.618680712813939 0.558896967549320 -0.993872978878612
-1.38367400811925 0.313393822728725 -1.08311746785754
0.144757841581667 -2.06438265638766 -2.65577590927547
-2.55112699763073 -2.11463686186671 0.469032302623606
2.07102647361123 -0.853737571449171 0.615892880726499
1.88208340246094 0.517593970994783 0.872713824803192
2.37836715834812 0.191365509024926 5.517779166112244E-002
0.281223694913154 -1.42514505009560 -1.62013226329036
-0.226799518213452 -2.52846439703495 -1.42689856920702
-0.234879217292665 -1.13427501480217 -0.286468554379177
-0.828982088783009 -0.925162701341525 -0.263364837649819
-0.276243675586032 0.285130707995648 -8.760228146275548E-002
-6.936955161575292E-002 -8.716841309065604E-002 -0.470624067587526
0.884548176652988 -0.603840878991080 0.365441085764150
0.927721903866821 -0.618391232888444 0.715348930622852
-2.26620753141301 -9.189621233543985E-002 2.89265340136536
-0.461153335546273 0.973366190165632 -0.374318576818284
0.564555310940790 1.51828235880869 -0.627445875653051
0.400269060731157 -0.781586173488117 0.365866650062257
-0.301579155678853 0.833030314398513 1.07704630133793
-1.54237330483629 -0.115928581880719 0.528137433578137
-0.829965347280508 -0.344622646592053 -0.369601642620815
-1.59600775021652 0.431774502619097 -7.630121946856121E-002
-1.70861875033321 0.459878609960135 0.281930584955165
-0.212884638212308 -6.726716166392080E-003 1.06893668787921
-4.112868275799144E-002 -0.652095419780619 -2.980461561742745E-002
-5.679650487393990E-002 -0.485423410797824 0.281561491531165
-0.142785152625092 1.10500987801421 0.457407544315734
-0.588577477913555 0.665884734311534 1.03960465895346
1.28497014644779 -1.24844252439507 -0.798122930613746
3.38225008347364 -0.446897347074957 0.637805282714536
3.743558870965480E-002 -5.754426618765419E-002 -0.530157446272075
0.725000805309434 3.456089419353495E-002 -0.895434277634621
0.184472161999426 -0.200353149244624 5.202604161501671E-002
-0.463924181037158 -1.25708892101038 -1.58272546630682
-2.02642559705623 0.206009841272964 1.06762752513083
-1.93066725619942 -0.813073340856105 2.04983472696730
0.580598470258144 -0.836813363516138 -0.403243870330765
-0.852798340195869 -1.82228963294865 1.43150467555173
0.494379700227942 -1.01500523041506 0.936721794691580
0.973188129161952 0.485558789503803 -0.506141138106650
0.450730959353741 -0.261638485897771 0.496038116002162
0.571871615504622 0.126606066691162 -6.488952676862242E-002
1.85443568598615 7.541941780229729E-003 0.194247610522208
0.857055526549751 0.921505833367820 2.36077501158140
-0.656645791222802 0.213301262543192 0.251626387577950
0.379949722525139 0.574739369432282 0.378375175981991
-4.615378586889340E-002 0.423961996856947 1.41224401194027
0.638361011069167 -0.913880710835711 -0.146672559747984
0.731384739560729 6.165608507082623E-002 0.450939157623273
2.66551200310390 -0.228304522847564 -1.03471147721421
7.855299229065126E-002 -1.08759165775910 -0.155992645005794
-0.403701875109884 -1.72365412600715 2.252749578334898E-002
-1.06728351498112 2.74476696871815 -2.56419692698395
-1.57979102010138 3.05115007790317 1.76044845982197
0.322634938201382 -1.28328818681480 -0.517757568893657
-0.390982560309541 -0.406973228458550 0.999701253180634
2.34203035191508 0.126139085362825 -0.879568326089294
-1.99384294625513 -1.74595209814589 -1.48428468687610
8.877473172477433E-002 -0.289742157163733 1.30495939035719
-0.444935698221167 0.955892662203883 -7.576561734607309E-002
-6.224086749153718E-002 7.168413760118121E-002 1.42420239979279
1.04718580026540 -0.207925594004179 -0.314022569955843
-0.285929792169438 1.34367396451006 0.793802572274190
3.50348840649177 3.547031206122603E-002 -1.12963552193820
-0.801717433255666 1.04949792678305 -0.832190472063411
0.770590589684201 3.42471061575806 0.245489726330719
2.04884630081294 -0.475211478150459 0.848470001751548
1.43263604105873 2.74265478586558 -1.64521671510709
1.31653170095767 0.771217623236517 0.961017025025838
2.86187985975743 -3.02626239584548 -3.15447577679140
-1.48296659216066 -0.592834703145049 -0.474690351042086
-0.443884475465032 0.851036925844687 -1.70115205556913
-0.365348342239597 -9.106664887082015E-002 -1.89629542099857
-0.702783972486547 0.896781551073280 -0.350996014178715
-9.837650467340885E-002 -0.292118918748066 0.905143244015880
-0.324603565999033 1.59959648520082 0.642023980708931
3.897482869472523E-004 0.789545139697143 -0.157058401601905
-1.407003405944536E-002 -0.943748449521624 9.084389651674658E-002
-0.609799145019850 -0.531424568523686 0.750469966521932
-0.734961186160177 0.949838904027122 0.157330054630497
0.231206725978511 -0.419758161021961 -1.46561420247920
-5.933962459188522E-002 -2.91190677953222 -0.271882573801224
-1.75663852577849 1.47850414495152 3.11372114597252
-2.197706678207790E-002 0.714005876202521 0.200034002725653
1.26015753954981 0.162803039570378 -1.45454058788087
-0.677090337295644 -2.21683344092072 0.879534295817563
1.645007979483835E-002 0.211311616816471 -0.112312759613131
-0.445025299897460 3.303085129313096E-002 0.883390499548395
-0.230454404447213 4.498066647295799E-004 0.513068911910167
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.2323649011098 -20.8757264176475 -31.0471044073661
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.0930031612387 -10.4593462566924 -1.04973143291135
**************************************************
Configuration num. 109
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.217050330463944E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2709394248193 0.395532743936752 -0.121813808626443
-0.464989873167970 9.70100924266746 -0.149079092351241
0.339030661817652 0.552006537269459 13.5935259194019
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.62832504976297 0.616323777339126 1.21491823772606
2.26410808974826 0.632510136397422 6.17188848339906
4.02389778447268 3.14230405206923 2.73442229917307
1.61534344737198 3.02535744874868 4.42292657811618
4.81488136471368 0.576845468374308 7.84912137925154
2.45608816951413 0.873803285618752 13.1431544266653
4.04545452315301 3.06386177801287 9.42622057714599
1.67916828600420 3.22993342053979 11.3748567173267
4.24903908576379 5.55793107808093 1.25435660877029
1.99552337571836 5.55764719768473 6.11613559314299
3.55400850222888 7.84228038053742 2.78911357481682
1.23755574846258 7.83014536826265 4.49070701933665
4.53493021414814 5.60105963007323 7.69674738386302
2.25466305625557 5.72190430985585 13.0166545681522
4.03208413428515 7.91173004954253 9.63041966379170
1.57409688732913 8.02352506970174 11.3396366145352
9.94156479552354 0.661576753599364 1.19471279969599
7.42346525442703 0.732749647448568 5.96178145928122
9.15500744205420 3.15292734235162 2.81310131894298
6.69111751969604 3.12668990141191 4.27164439761151
9.99962020237063 0.985659326302639 7.82216944253831
7.59101039707510 1.10381505584919 13.2249269298350
9.20650868030183 3.38934499391890 9.53078757567475
6.67674596063756 3.30499023810312 11.2980719321424
9.43808780811789 5.39563365869085 0.895855137820927
7.11762486597697 5.62996042872401 5.94484520965932
8.73348815576209 7.93187954017944 2.66732536777433
6.37137424432511 7.88515339021988 4.28134785553923
9.66950863294840 5.94919591631283 7.70938245232305
7.10538551618699 5.81183745144756 13.0671906889853
9.22083464420324 8.33414499294869 9.54859224361702
6.72246407340066 8.14539490371595 11.4017150164289
4.29374574079863 4.69321495502529 2.65779593934440
2.29028526596800 2.18297483354872 5.70189885041247
4.19542624468748 2.24263848786904 1.42310475828760
1.55909822583663 4.60204449291639 4.90296323563835
2.37536564633594 2.92104416992525 2.90938898659754
0.765503425937681 9.57296931076040 0.725286499767600
3.21333232448650 4.83609440220028 0.217415979346841
4.25158083989928 4.65856937162772 9.01037064501674
2.16309968717568 2.44380678089798 12.7473981130905
4.44586433481118 2.15454328248637 8.21940556348443
1.98682058980039 4.81547268504810 11.6793347392745
2.41515338686590 2.91385487862814 9.83046119872190
1.24845625676467 0.470087317687539 7.41748302609454
3.49157936069453 5.32042357233688 6.50815923421355
3.73984097843989 9.35443167983501 2.26344586155738
2.14629135734572 7.06203209408238 5.63089794726277
4.23490953899574 7.09969089570135 1.36566453845653
1.44511053146626 9.45798066068127 4.70850799711817
1.98609015055179 7.54221456143522 3.02296824706015
0.545468372409326 4.84203686724903 0.253009575505348
3.63647583046350 10.3103435992147 13.3391341172599
4.43084335235747 9.44409085531892 9.11139958536211
2.13372375193883 7.25506412338132 12.6490637859638
4.51963183299883 7.13034791171662 8.25476133230714
1.59801612753877 9.54631772282315 11.7730898508218
2.44665960708627 7.88663219726142 9.92426493932399
0.900781169640981 5.51685866193477 7.24035645881200
3.17812049986921 9.88415993872037 6.67674178457557
9.40861658509613 4.64782999826891 2.32484722479552
7.44718551035433 2.37956983442289 5.57424875929614
9.67016895358547 2.17063728413839 1.53694104185094
6.93389065912208 4.76224617123369 4.53637444410223
7.56062566470703 2.92442207353408 2.91871627049777
6.33166542038695 0.559852948411543 0.989060678768757
8.27581305969473 4.80982267760704 6.033056295819954E-002
9.69022068554077 4.92522423387858 9.03158144775520
7.29872163860458 2.46176108281497 12.5348073051641
9.55269056292936 2.51913728796794 8.17446698459055
6.44906660792738 4.78266919439863 11.9156172271775
7.65626850605065 3.29950881341826 10.0221104886438
6.28039900027576 0.574843832614891 7.06734307639442
8.66051739379756 5.50992575051193 6.58513665487403
9.09272203393753 9.49146060452680 2.29596743014866
6.96064361233872 7.28482336696451 5.64781864562095
9.29206327222465 6.99541156985097 1.46108851680699
6.62314830907069 9.48044300027542 4.52312236591139
7.10942567459251 7.66050271996190 2.82753056512042
5.79500319598153 5.26278316044550 0.721550186688360
8.83998503819482 0.372903986278557 -4.989226213754074E-002
9.38447890997879 9.85850864201899 9.10232178675672
7.43492599313435 7.31081938165038 12.6344446851792
9.38076641088618 7.38197948112635 8.26468398317850
6.63787611394054 9.71549281078867 11.9873755389398
7.63917982163563 8.04411233129817 10.0983176124180
6.05281970746430 5.28422716796758 7.05576132392532
8.37525848698542 10.0439801784867 6.55213291711066
4.91759112796122 2.48948572506186 4.21051500667800
5.15449199966543 2.59980733463973 10.8358047873938
4.55835770335054 7.48762303500143 4.36650568193825
5.00773582862441 7.47819404970919 11.0992947361088
10.1771143164956 2.73676901825307 4.31501690978266
10.3442047560617 2.83595678108450 10.8854708562233
9.70907128612918 7.57649919379037 4.18151535837736
-4.269029324201935E-002 7.30543919134161 11.0361327694865
10.1212600066407 1.58631703524303 4.51178610820612
4.29605517125323 2.96890397742293 5.10013755892763
0.299966251554814 1.49935744394893 10.6464803452714
4.55188376563207 2.81929608014228 11.8547771902215
9.68713928761909 6.52461743745525 4.30675225754937
4.27015229346709 8.02059447053863 5.14540923935805
-1.095026630850192E-003 6.22834418743956 10.6810883737535
4.32224560106515 7.63776029582577 11.9624394066688
5.08348629579168 1.40916206372394 4.25322632318725
9.85997082647916 3.19702596752882 5.22311163973630
5.07423080118594 1.47151191701599 10.9165982414535
9.92253874002196 2.56627722779216 11.8676784392869
4.31430457269138 6.41651201258784 4.33528638675275
9.16383666597394 8.04618622294588 4.93791507542076
5.26142855717311 6.41519562455695 10.8357121412670
9.84203719002287 7.58687908026074 11.9449209923940
==================================================
Total energy (eV)
--------------------------------------------------
-810.313237662729
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.34098146630044 1.06806895587120 -1.69185735844236
-0.125116661313730 0.764973594892323 2.456266161004986E-003
-1.75682325586646 -2.73624138356595 1.27486815840561
-7.448930508543034E-002 -0.546074140806687 -0.922109717273343
1.50147329040584 1.15055911183966 0.508664541727410
1.00311929465686 -0.669744137451490 0.720038367982268
-1.16087516551189 1.67445306809326 2.18067176904897
0.616108771241847 -0.372208821029012 -2.32598166392239
3.04249411380662 -3.43638380197898 -1.18347929174637
-0.989356625157281 -0.157052569278552 -0.704789514841149
1.76097252480037 0.625179198541957 -0.588334890681150
-0.810070592139084 -0.583414068650292 -1.43238325990632
1.67307022820474 -0.605690125785999 0.892889061074414
-3.70154823366255 -1.38263915893362 -0.556455566254729
1.38006216651917 1.42945907220649 -1.36231487006099
9.745068388742059E-002 -0.937442412609640 -1.38559212875342
-0.193367614822766 -0.689051703357815 -2.39972336940307
0.545232105510212 1.20006423977183 0.305165967479315
1.42908595240957 -1.59898422095357 -1.00229230673566
3.430479995715766E-002 0.220594907287933 1.35991814923196
-2.46634978098439 -0.372648104903169 -0.477904015826151
0.340395892586300 -1.77575316551386 1.07399316300551
1.32314908387970 1.48533381346100 -6.874274380488381E-002
1.00938869190973 -0.193266245420556 0.663616324242872
1.14740825905826 2.95920687009203 2.66981626443972
1.62699989457127 1.24115137465746 -0.612076974772956
1.06102050193600 -0.441457026167799 -1.13296992425427
-1.26963778035645 0.639782894906401 -1.02596482574665
1.25834204596849 -2.43946169402214 1.75161425225812
1.28745677753646 -1.96403907253447 0.429460615546455
-2.47133473019505 -1.13720882507582 1.68506780049698
-0.755875088273605 1.89862339637953 1.04470984389521
-0.147852380887927 2.37042429409300 -0.579132920764365
0.355092419886973 0.620588395923369 -0.552732178826010
1.49659494344410 -2.16570712844097 -1.28958186586898
0.162723568564206 -0.897274370075703 -0.793541681422811
-0.661814045516825 0.322845399315118 2.56087327421748
-0.671852210127260 0.920352946767179 -0.576093636918349
1.68213795070346 -7.461897833016669E-002 1.19504629151130
0.278409915254777 -1.235901050863335E-002 -0.619236976397439
0.725258864908013 -0.812116904355104 -0.177216720575967
0.679680890436634 -1.81059963989898 -1.99562421178865
0.522566406838630 -0.423941188407851 -0.306183300940681
1.04580238772100 0.158565453122817 1.65176007294330
-1.20532281166261 -0.245829162587538 0.156473758954502
1.94632631978151 -1.36698724874447 0.979456002096324
6.125077471069704E-002 1.31038104749046 0.936615540173738
-1.46109955353324 2.29914446571720 -1.07990122811669
-2.00523805905890 2.44272797020445 2.38079991918254
-0.483020040473524 -0.790706505708679 0.210332210741068
-0.318912541969519 -0.418954424194971 0.198738515896275
0.922665803380432 -0.108974993417141 0.191772808279320
-1.01481642473283 0.970731266370598 8.296242554170820E-002
-0.345206949462706 0.574208203835848 -0.673706827883532
1.33095355543503 0.971605828556172 -8.702780919915444E-002
-0.562900290558351 -0.683485735036871 -4.069570684236017E-002
0.111953547812844 2.32855948171491 0.387604377593720
-0.517851079957918 -0.400957761629550 0.646340240302692
-0.450901192703760 -0.331824678085550 1.12414079930733
0.934487372909381 -1.03011895702555 -0.349673161383469
0.676477346594209 0.210621893887177 0.730900425679135
-0.354326343317413 -1.22454426390987 -0.734303387968363
1.924636829290073E-002 2.34028989325601 1.29509044311821
-0.158976260237617 0.478524886855296 1.50550878120161
-0.936722463501840 -0.780971847317499 1.988898196894368E-002
-2.28716791114096 -0.496269801607038 0.402943075819721
-3.02114748581975 -1.01545951743100 -2.44479270267302
-0.972531871361520 -0.234987707652237 -0.223788415200678
0.228637306062472 2.58259648858709 -1.04339096453630
-0.125457813001192 -0.713155547590470 -0.215737272289922
1.00267500306405 1.97279587922050 0.744067551248423
0.896151733722955 0.296871983016531 -1.18208086781203
-2.05142037790052 -0.454114062333841 1.35829228475706
-2.17404764263948 -0.803190962766189 -1.77149157407250
-0.681851940864295 -1.23460425551365 1.47973041807793
1.02067520737306 -2.42898574062109 0.457823855884383
-0.142569889002573 -1.05162476975366 -1.38216813438242
0.228843451296089 1.64642486478622 0.501060721440774
0.354543684533546 -0.348346548461885 0.635593224558447
-1.51526729749280 -0.280287471220844 0.576492329133332
0.750021562156518 -0.352614295461304 0.496265802193750
0.418506454031257 1.00191307921763 -0.976380662727726
-0.426226047696968 0.758637765262976 -1.21316497135780
-0.181915122428978 1.78258413875881 -0.221286345363412
-2.066608254857480E-002 -1.67694764338435 -0.701127204507297
0.900891778516525 0.441916393666452 -1.28230202845135
-2.00147002964606 -0.455497932202387 1.45751354023139
1.69725443901156 0.802635214577968 0.728024527962014
0.303311310311858 2.10874009745827 0.844927837635914
-4.03573562313590 -1.21620497241633 2.15004724661632
1.55576362711871 -2.13129545742683 -6.32285694037982
0.522907833595561 -0.372407915115265 -0.251552113523605
-0.150978479762788 -1.66868309810053 -1.05208124712809
-1.35487704322885 2.17089039982624 1.26803273382934
1.91005903927437 1.24874842350892 -0.815436092877499
1.872004627526299E-002 -1.09466607794275 -2.364126895597697E-002
0.269449760957102 1.80995397016784 -0.526926201354644
1.53000267053120 -1.26696096193467 -1.21915893435476
1.15834881597288 -2.33069745427121 -0.840890130295681
0.889522818251416 -5.111035475198388E-002 -1.79475654861042
0.110498960954624 -1.36533098569170 0.382014245680818
-1.91861613725476 2.11962916963240 3.85086829580679
0.511477102083110 0.751890382961116 0.359202835967315
0.675601621568366 -0.493847366187606 -9.756519522663022E-002
-0.624634742907724 -0.170229137847813 0.176967017912286
-0.881927228799990 0.517085877667148 0.944968573186730
0.630740403221467 0.854784595073123 -0.398700398086302
-0.588285038205615 0.466634889177910 -0.154844057962758
0.432733200588300 -7.547017971001667E-002 0.955365688351712
-0.982704258169956 0.681607441391905 1.92261491059313
-0.581319992789855 0.199179968010615 0.800481329800768
-0.649793350621990 0.509224006270422 -0.439312285303018
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.0889809991000 15.9405878418006 -11.9794519475813
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.7899101770270 -8.63308180810673 -0.619937944276591
**************************************************
Configuration num. 110
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.217050330463944E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2426852675918 0.440629418159512 -0.121953897172234
-0.464176736774969 9.67629956155233 -0.162515791292060
0.338781762780209 0.551601282195941 13.5835462452966
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64913837815287 0.710758410133166 1.15384269390504
2.22289671775188 0.619976097639166 6.14461881300956
4.06731382267757 2.97342990993031 2.64745564673451
1.58335060032194 2.97787747401617 4.34166014690159
4.75416618497339 0.654415067559516 7.80516934408299
2.55135191817708 0.776372576100641 13.0839251255225
3.98844126106208 3.15494980572813 9.42396678673145
1.68078420489150 3.21993954002266 11.2712249069414
4.38755494718416 5.53494051705943 1.30659186742599
1.96814071873937 5.63423543387776 6.06665334722125
3.52277556878744 7.81430762369492 2.66479597373341
1.24191523979656 7.81907529758046 4.35927235165859
4.59448297887203 5.55940646750014 7.70802624764811
2.19320726899695 5.67103165186208 12.9157137960106
4.01450099783153 7.97577979396330 9.57524576044307
1.59979981868204 8.00974845790799 11.3439443527838
9.80836199106358 0.737917990493110 1.14610861288322
7.29620664399549 0.779358603053493 5.99764214221671
9.21302963313450 3.24605185382542 2.72972378737957
6.69204435255385 3.20899005227203 4.27939225881058
9.85976697045833 0.939968232538381 7.75087865323494
7.55584407142232 1.08966693864867 13.1688333729195
9.19612330181341 3.43539459764460 9.44120254925583
6.62540393749991 3.31979833323678 11.2275605231534
9.40482466432247 5.40924400153188 0.877379452575869
7.12091619490432 5.70389924151078 6.01534399081728
8.72392979895411 7.87439122617900 2.57184647205003
6.27752485144132 7.91538064092037 4.22705456967046
9.71838086979701 5.96795599123896 7.76146123751192
7.11661962201374 5.81862664687501 12.9947570515673
9.17968656842146 8.31996664803015 9.62504614151268
6.70869467342215 8.19905423548298 11.3322357200859
4.20626442092107 4.70974419699797 2.66780680704484
2.28553440894817 2.25162685599218 5.72491909862022
4.21231843884102 2.24716094378417 1.18687165752561
1.57051006555061 4.58084699243273 4.90552911919346
2.41705358594581 2.70649511990836 2.99520266727119
0.749200854857886 9.66854944503590 0.675912399804201
3.27153852550738 4.95679242669609 0.212944643457086
4.20786523918979 4.70237397329074 9.10079458806512
2.12344171155812 2.47414027315180 12.7501402695726
4.45626294300585 2.18977701430175 8.23494937399734
1.83565137268498 4.83909440420459 11.5744046104856
2.47134273772918 2.92206051615255 9.95489217835839
0.663486661350365 9.94170831714428 7.16179010545663
3.50799029062033 5.18336637731588 6.47367177035279
3.55551255375424 9.47108212801190 2.24239855078718
1.97891153451179 7.23919900138412 5.72214880931563
4.07051452024690 7.12247461631386 1.28466926241818
1.44288849411486 9.42211104306255 4.60467939192582
2.00667343925826 7.32702458149001 2.99830652494225
0.590696624011062 4.68067708438866 0.222516496242600
3.71628228406763 10.2769950184627 13.2164737288050
4.31678959426294 9.50535942031263 9.01592269104800
2.25361793844013 7.31667545287800 12.6580167583219
4.51572451698150 7.12820624378250 8.29526128699598
1.67296322028630 9.67560456314246 11.5483885973183
2.46870415225139 7.71835477535455 9.99501059271703
0.936287924695043 5.37705170260719 7.31516036567864
3.21285803262563 9.82493264015313 6.58554439736712
9.36081892193428 4.83293523651027 2.42640245559172
7.34063742356928 2.37864381539978 5.62027405279768
9.76619606680383 2.31617539253271 1.58745997200054
6.91841763122522 4.80273019394016 4.77383200082145
7.65065570150506 3.01262798764082 2.89308547030021
6.18497632239344 0.623586271524592 0.930093326105988
8.06502245603049 4.71857301982748 4.337951899033896E-002
9.63626617533213 4.96810058804084 9.01769766736916
7.38698870092324 2.56886241421851 12.5651511094394
9.56807289888642 2.45750722838356 8.18279957320988
6.60454453068467 4.84150357000651 11.8813266847500
7.67397212078154 3.33086456418356 10.0071714139394
5.72415850422171 10.1351094841095 6.94838274065312
8.64666792329364 5.56897112858993 6.55123989632789
8.96233455754813 9.50165959059363 2.31398988734011
6.84749911369102 7.23201558686897 5.65141411634857
9.30530386761303 7.00776910890200 1.31283944318106
6.64096294652864 9.56229110335019 4.48163437275528
7.10984901746811 7.65423305833790 2.73961034282212
5.85829625866183 5.34813110391589 0.707138137115130
8.69610442587144 10.4791058391963 13.2978713879025
9.38476018415793 9.82321976050687 9.02552700930706
7.36119955070987 7.37184232612603 12.5938526840939
9.43908898721477 7.49134422788412 8.26538813312449
6.80134454252075 9.65306081698912 11.8953145581960
7.65040930098635 8.22280966474894 10.0333080954097
6.01310981053914 5.09861607964970 7.04747677897391
8.36010038561877 10.2210186817033 6.43660570346587
5.00080963331967 2.55545051204303 4.12460708949897
4.87549466353029 2.69866511942562 10.9102520606954
4.58190637710299 7.43947915221357 4.13444935835764
5.11786962632226 7.37970364207593 11.1379073973531
10.1355067013323 2.81467417092556 4.10814160897083
10.2713836982823 2.84627155828972 10.8725872979484
9.68061341302670 7.65603580407334 4.19798889994313
-3.521197646429293E-002 7.27661333121177 11.0526147346059
10.0492441516650 1.67291717088689 4.14253241578841
4.42812378891188 3.24687762897195 4.89008731577239
0.508380228769328 1.55478478456866 10.8095471961314
4.37561932265263 2.90947535993594 11.8662660279270
9.92931150188150 6.61038326705220 4.30425200765457
4.11165785064253 7.80332304086208 5.04024855169247
0.426045463415500 6.27359050652079 10.9502024336100
4.66724785981870 7.52568581229518 12.1173989775595
4.73184605232896 1.52844707113402 4.43601786459169
9.54832107554507 3.22027512719979 4.92529007549515
4.93797374591539 1.60005607479710 10.8825210729471
9.74442702280251 2.94208615612296 11.8509736242506
4.59889469630640 6.30951894911077 4.35774454497486
9.26598364872524 8.22085555499340 5.07375404463744
5.07917772438567 6.25200072286115 11.0873800722009
9.47625960194542 7.47234671821312 11.7121411434401
==================================================
Total energy (eV)
--------------------------------------------------
-809.131790392628
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.16724280648006 -3.43836038181975 -0.946166265578024
-0.423814463262312 0.666486196050483 -0.196663020846646
-2.96528411982771 2.24647421564564 0.340597793593817
0.227156649204720 0.755186757751113 2.78010591670390
0.486802212026391 0.416648782904211 0.493052953816237
-1.36760116313172 3.29305356903219 0.772116143705332
-0.197409274524159 -0.499720145983446 1.19070523682879
-2.07465342524612 -0.711469866123012 3.21991616455819
-0.863365521433942 -0.435485158336620 -3.14980172865814
0.377494060279307 -1.17679346042121 1.09055227087932
0.654922209861294 2.25208879137600 -0.952391682090828
-1.82865848613798 0.234886655002869 -6.870385263893683E-002
-1.15813021129448 3.965875361032173E-002 0.538764169268430
1.63860054434564 0.870115152271581 1.99245420398668
1.56884226555425 -4.458252014318153E-002 1.70867120751584
-0.586071028008509 1.58930995232923 2.922013972855329E-002
1.86995099113256 -0.901596146556860 -0.430762534488319
1.59538745676688 0.649384730030325 -0.222715414160003
-0.438087461408548 1.14126949078302 -0.569554727056540
2.52935616542240 -0.272218580897424 0.849434962290194
0.610359517213168 -0.344761174085301 1.38168371181756
0.315455460338180 0.569079502232844 0.703512329840658
2.02272356772104 -0.720538243264203 1.20596373865501
0.297041296674738 -0.125734494215952 2.19890952186180
-0.530775067307282 0.210052209192093 0.167205496139558
1.00873783114942 0.138367122310591 2.29886286641701
1.01922315088619 0.890139423826131 0.780521163244189
2.79432802941873 1.76711995599557 -0.539380951736748
-1.73329309749883 0.504838387820314 -0.351065524172445
-1.28696507398034 1.81533708148483 0.234875907114421
0.470669542793864 0.756688271874841 -2.13675065404075
0.309395885688318 -2.19051680585331 0.264443592328988
8.580717742780530E-002 -1.98461817103409 0.195212303733205
-0.256252406074379 -1.56700305030552 -0.477146444506225
0.227055955484004 1.46996756272757 1.20055016262315
-0.100248449611600 -0.465031545013706 -1.36507052647700
1.45005863166671 0.446992070193590 -0.372742247846083
-0.948246930643727 -0.212187475355432 -0.715813788244262
-0.965462370782453 -0.816663948595005 -0.893253953149205
0.632725136794653 1.47682432244546 -1.95704945268462
1.26098742796695 -1.47614311126508 -1.20371628850234
-1.459747942298756E-003 7.773916097949202E-002 -1.06019307831522
1.11118040582755 9.757898096671418E-002 -0.486496241911019
0.710882945922981 -0.605269814571974 -2.55468678448577
0.733156038029575 0.532434414951503 -1.02644856196419
0.474987236000809 0.981518626101245 1.34538867468477
0.847567485204349 -0.143469161227015 0.263871026584735
-0.248657474614826 -1.25389392563233 -0.349562891717262
-9.201055276975889E-002 0.193666045062506 1.34523241709665
0.133559612649240 0.873449590706518 0.448066465848311
-6.958205426847914E-003 0.230689894202367 -2.045251660843049E-002
-2.16232243510057 0.326131056420673 1.61946813367649
-0.768242462761490 0.684545823790319 0.669520547818234
-0.474472790277206 -0.823867528226109 1.43028990123170
-0.115052240870938 -0.937740699624878 -9.005537813284864E-002
0.165454225711410 -2.08332852066555 -1.74720532798779
0.148996140988886 -1.12197603174056 0.464463777061107
-0.151598747292342 2.401054537254228E-002 -0.569807347199447
1.95644810616970 0.189436141711832 -1.00430515011818
-1.14782762097777 -5.456978145329373E-002 -0.959574525741800
0.634885390696934 -4.896089680776480E-002 -1.31627346006478
-0.747023137405922 0.226499667062412 -1.27874169765374
0.244635598274319 -1.94137245900132 -2.83288473876003
-0.721998517294113 -2.89101590222900 -3.69193932593668
-3.50151194570600 -0.433665307657595 1.89745968193178
3.33910707687766 -1.23531888697764 -1.11195788820599
6.53510014969754 -0.310840191279618 2.15407721389093
-0.981931368392319 -0.826420232499055 0.609549317538121
-0.777826145797209 0.389648132564616 -1.57943494483873
-0.638522670634459 1.30387625355902 -0.262748646676162
-1.02267301645078 -0.827990277662577 -1.93456043429437
-0.536487675641191 6.815766776876558E-002 -1.21296554179747
0.351517458207559 8.310964504503139E-002 7.493448571332520E-002
0.353425756772212 2.350202261278190E-002 0.942375054404413
0.273862859650357 0.394166006647006 -1.26329994288479
-0.329914219089640 1.23839566899247 -1.19629118730149
-0.261906845251985 -8.153094894698426E-002 -0.904565900083696
-0.689804271922325 -0.993337181563046 0.200511879312830
-1.04557028003194 -0.447263526492250 1.99228529329102
-1.49994348443403 -0.383842733388324 1.14784685199994
7.089135210130160E-002 0.976053565597353 1.64581252244914
-7.313871255141573E-002 0.395353137060453 7.523590871914608E-002
0.635182887324453 -0.445214306396104 -0.618834139397559
3.525271807107937E-002 -1.49471543352928 -1.28319887080889
-1.36054519967718 2.41478349745996 0.521706036754563
-1.32257899365256 -0.590255776721883 -0.253666956736123
-0.532605788570871 0.742079289433322 1.52631282439624
-1.10170360295841 -0.901812127013354 -0.511008230062348
-1.09304103806952 1.04200945422236 1.19869741924419
2.63729171468474 -0.262542330142739 1.25258460780304
-0.932941676007517 -1.55979497442219 -0.203807662369606
-1.90571647395385 0.185956190994984 -2.07584090997744
0.554284006114898 -1.81512780081082 2.14411665844209
-1.96326985115354 5.69715327480418 0.808161825217929
1.17919504631290 1.27933372507982 -0.783971231167972
0.666210023891881 -0.679406774353148 1.17857660821789
0.319529040540648 1.24071196073604 0.158874480833314
0.782729840844107 -1.05279572696712 -1.03825988080500
1.17902242222455 -4.44472924992917 -0.636118335113542
-0.167654369998542 0.253677508887552 -8.945227503474144E-002
-0.605367485048304 -0.848008784246166 0.683792124187408
-0.271802371286117 0.520268183386242 0.429566775380161
-0.517858200702943 -0.124804788919394 -1.01359022848830
-0.663093767578188 0.624629528005287 0.208998031751388
0.710976777585966 0.173945161370081 -3.091252242183084E-002
0.113768993563698 6.358151344444495E-002 0.892716640662133
8.865108731724476E-002 -0.116947887269085 -2.889557298378464E-004
0.238638351797300 -0.564778063460928 -0.595908118018817
-0.132989768065550 1.19480810343010 -0.656812334882102
-0.134398318325592 -0.891814020553882 -0.441109373437394
0.560211932496998 0.981317925105749 -0.467316415009944
0.374180784519278 0.711861899591739 0.736871798111642
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.12320692439444 -15.8184515689715 -15.6136121684917
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.3867646586971 2.61958657172554 -0.421771835361694
**************************************************
Configuration num. 111
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.217050330463944E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2277303444952 0.464550510963872 -0.114113003778350
-0.463837869241829 9.66106556630275 -0.176845371991608
0.338785979873348 0.551608148427349 13.5837153307843
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64911235853425 0.651135941832804 1.03432503909821
2.23228699030471 0.582002725184365 6.13042724690100
4.00058462493745 3.02191543539673 2.56773651500420
1.62167418594424 2.92969001397121 4.38293712767967
4.69216753437712 0.718896276367586 7.83402209855748
2.53559858457166 0.863877836180293 13.0757537616566
3.99019205935764 3.21451098519970 9.47955612786798
1.59272309553969 3.14861614304976 11.3230941204620
4.37069661898613 5.55167080767310 1.19500659089661
2.03766899793459 5.56425701011200 5.99186834622558
3.48948253664461 7.96040690891308 2.65688519288995
1.11555621438586 7.82106103749919 4.25597323109171
4.61676858444885 5.58453199042143 7.73471914956199
2.25235135315300 5.58149318121002 12.9328901597914
4.06475938745525 7.97082821108820 9.57705720716280
1.62729082574073 8.05080675631225 11.2807217735723
9.75646493302131 0.712480832921155 1.06530754978949
7.20338582068007 0.793362963223597 6.00745342957329
9.20672903842046 3.29193429865840 2.70414674829302
6.73458270278169 3.18622516195079 4.31982735892729
9.79981322073933 0.982589606975920 7.79631437456761
7.51153602466644 1.03312242123797 13.1909779311791
9.26036809360810 3.39455893745326 9.48836465720571
6.67973370999072 3.29791034630788 11.3053407242904
9.43135632922679 5.37193499704953 0.864280391902337
7.08727504026610 5.69954620613987 6.01776630152592
8.73027654499384 7.89773944045177 2.55440686716190
6.30474405352341 8.00234141133177 4.11948939506179
9.69545745454596 6.00076252168318 7.78819345217362
7.17785605871348 5.84236740314690 12.9910398035499
9.18272207170397 8.38351646410039 9.61804462978454
6.64517034270048 8.21577481075857 11.3542060174526
4.23375714031782 4.63778636941222 2.57060109885780
2.29751555581938 2.16366289328507 5.72888765278193
4.16729923514237 2.22313124952208 1.13458014251092
1.63805615258582 4.53371883811674 4.73703859545689
2.49240735911536 2.61557155131901 3.00355985845586
0.643808172807101 9.68318498581546 0.487205390564054
3.27754144714625 4.77641973120347 0.217756646742658
4.32276067405146 4.77737565568307 9.13686365902091
2.18270899897344 2.39314586634876 12.6690432961297
4.46583251057281 2.28694389989883 8.18074855415747
1.96990550161001 4.73849967304810 11.4587323174266
2.43470531537345 2.84043586511585 9.83196978905930
0.572881838675415 9.76113075113076 6.96912871188677
3.57963989778134 5.26125994024127 6.52512007113878
3.56011026142381 9.49268810926822 2.18821183207437
1.81623919575782 7.14354621955967 5.61770941866416
4.04257883029230 7.18725333758703 1.22877866671879
1.49426737963801 9.45275645102626 4.50977906922421
2.00013570169149 7.26639880773568 2.88419463326616
0.611855272504019 4.68789508825291 0.317799776726024
3.65234843193497 10.3114761735003 13.2157302054544
4.21219287408554 9.58197043137648 9.07127737695059
2.21371590047700 7.15953945661413 12.6648172917325
4.54606977963601 7.18012733103556 8.19940744826600
1.82886352501628 9.67051523476910 11.4140550807510
2.46387711578685 7.64539802614810 9.93495404388985
1.02047628731087 5.36599815357688 7.32963844072943
3.25239787294435 9.86184298325826 6.41883295997458
9.45314115010676 4.85966007827956 2.33563678783736
7.30334318143131 2.34893226763233 5.57771250221040
9.83271907000434 2.28597319819455 1.47609175300904
6.81194861353176 4.75434756613986 4.68235358001125
7.47770767237288 3.06741376491620 2.92022236117921
6.26943462628474 0.498415586531878 0.941497266708103
8.23860553452185 4.68703638952696 1.060774057093322E-002
9.68216243659138 4.89937026564053 9.11371584661210
7.34139395700399 2.56091367296920 12.5835222089981
9.48683928808297 2.52570240207624 8.14449199038396
6.55277096130710 4.89038897042925 11.8372279871415
7.63830243528062 3.30728077894503 9.88606830750392
5.71087754587844 9.97307546932675 7.02346584518109
8.67861747747286 5.55352265518230 6.47891923970284
8.86724766793228 9.50630539748371 2.19612516172657
6.86961549323907 7.23854073227810 5.58023386857459
9.41310803200738 7.05429772468169 1.21552700037849
6.52894201697725 9.61708550983177 4.43037410782856
7.07779840390150 7.67102059138634 2.81841792710831
5.89842872625550 5.31172726251679 0.726383978118447
8.27085650603314 9.91994465634135 -0.239017487169416
9.38693833555052 9.90145745831219 9.02762996474338
7.38018100518763 7.43055885188447 12.5597941988637
9.38531302281138 7.55125736620377 8.08223709504789
6.68265152761977 9.70566108850174 11.8218501100808
7.59236314933454 8.24131603857228 9.99151851072969
6.07874884783396 5.02944366126870 7.19709979589487
8.27504222959634 10.2424235989714 6.44867268975118
4.95239099792736 2.53473323891995 4.11692034759460
5.02050025718929 2.69361028165083 10.9905701718819
4.60647472382391 7.48809909603361 4.00798908706762
4.97951585657158 7.46821044400064 11.0224272695909
10.0505111264253 2.83684711483944 4.26706284418072
10.2284699290959 2.92420694648288 10.9311375868283
9.68240707267615 7.59511572210293 4.14997844259867
1.092240880333078E-002 7.23986661067299 11.0684508462560
10.1234587641400 1.71721537538567 4.38094415934669
4.29159915325242 2.89010097200506 4.99392342093346
10.2722038052914 1.89430740351121 10.8810547411529
4.62472274862983 3.21269797944604 11.8986221279145
9.47121330774177 6.47949343314862 4.17633810309819
4.29604973509198 7.93591028265397 5.06492455996392
0.183084335141834 6.11446489227369 10.9198138592515
4.30629087597491 7.48296432362008 11.9640794497255
5.01011479819347 1.52023168003068 4.41318698851236
9.47865065394092 3.05755274448530 5.25451872801435
4.84885337526553 1.66568088844045 11.1154531893097
9.60025811980798 3.14326290881715 11.8939460629542
4.48626674725116 6.44806780493912 4.34189644529826
9.13468614901905 8.13371906401991 4.96862947756467
5.31946021361374 6.33304189659290 10.8198318595019
9.83222876630929 7.58526685487784 11.9181206383080
==================================================
Total energy (eV)
--------------------------------------------------
-809.841737984450
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.09332658438347 0.111373088695425 2.41473136410775
-1.36699821891337 -0.219093350312366 -0.941968464311061
0.465958073038415 -0.735984191056204 2.00474931946497
-0.121519087307919 -0.418644401791789 0.940856185531570
1.06350976368594 -0.730443265119564 -0.661922233725912
-1.26486200566515 -3.785553105920914E-002 -1.52233004891278
0.783453519582021 -1.07687270562708 0.744469924194165
2.89998731816474 -0.533857077384312 -1.79741380089330
-0.798820406141396 0.162510025984379 -4.605272533085206E-002
-1.29141728171683 -0.482430727027156 1.44116821750473
0.117243307818168 -1.74689561381074 -1.54096390434271
2.40718118249991 -0.438366730653949 0.209960980756773
0.426182663239788 0.292760406515167 0.567107045554229
-0.996623468537443 -0.776823178375916 0.310067619477794
-1.14115947689842 0.909499494475001 -2.12278148198186
1.12240985862846 -1.83714287371250 0.573510761064452
2.46147295913443 0.345356714018599 1.14360700215076
1.38885024852322 -0.649161139061404 1.06465770204778
-1.78824595917444 -2.27177889351613 0.508827886515430
-3.20382616441496 -0.154350713524236 0.218451534387507
1.09271293474626 -0.404551941333940 -2.75768034009966
0.589027577315351 1.94722350473956 -0.867091978709313
-1.72637838244215 0.501735208692102 0.186664840183428
1.29708166875870 0.913149263667267 -2.07672063696913
0.214446664167022 3.84614729616668 -0.832443812734903
0.512444053074158 -1.54381832556053 0.226201447990568
0.622890464998198 -3.562990941912014E-002 -1.09106402079916
-0.507470132367697 0.296898268053579 3.96543124624270
0.798426657994028 -2.36160565360944 -1.52377973485395
-6.937401168171591E-002 0.173879923955741 0.833414708995504
-1.12201497831567 -1.18162271166121 -2.45254380254914
-8.029326128616217E-002 -1.55997235883040 -2.07530280040399
-4.491197081140287E-002 0.988636174186464 -0.906463540197535
-0.601110830000890 0.343576581772822 -0.510234479961420
1.18414061929165 -0.120612658593727 0.472148740700676
0.723339912034679 1.07955480000304 0.956787136758725
-2.26245898201891 0.436349180491161 0.933042143114479
-0.352373678527734 -1.12573809367370 2.185878835970724E-002
-0.168902533342725 -1.763074386827026E-002 -1.00389807006452
-0.407593552819707 -0.219269687013175 -0.477750505031091
0.521322549260843 0.740587414437709 -0.653263292342233
-0.223010416716765 0.244568944776988 5.454981118470284E-005
0.319308279928216 1.05841435382576 2.45506241232425
-0.440210235159238 0.177808024165204 1.15289865917234
-0.390584931391522 1.37645483522439 0.716655418694277
-0.968185139967082 0.266725856701752 -0.463267007404669
0.793394785057047 1.58206915896957 -0.618840965734080
0.525507492486479 -0.601227530991601 -0.694785970712367
0.165659619458756 -1.47190293008971 1.22088007871397
-0.786895922109690 -1.43982233635496 -0.338263842746388
-0.713155835242843 1.70989084451783 1.35859490892859
1.83228035080545 -0.649244264443414 -1.52816228525417
-0.424237153298395 -0.658102171860881 -0.972691575374948
-0.625310419004777 -1.27900517551762 0.822150214989735
-0.240589876962821 2.26915406654358 -1.97317539334074
-6.235614522061283E-002 -0.924358616689110 -0.108462588141954
-0.219270012096831 8.600971446909652E-003 2.39236279953104
0.896335251507902 0.302462467165028 -0.424015025804402
2.853728829168431E-002 -0.199358081278334 -0.788682890651228
0.690254882292256 -5.531106489836182E-002 1.60434047121382
-0.187383514611029 -2.06806658663807 2.44751425967814
4.438158770468833E-002 -0.100210019808273 0.701997431557819
-1.51368211743434 1.29030677518101 0.869469878174222
0.497406900815449 1.58158808316092 1.02371627050366
3.33299880637481 -0.389218169855036 -1.97646024216386
-0.856164310168839 -0.746308220220390 0.171509799748765
0.186929170577326 0.473981909820197 -0.735176219222736
-0.356533692297651 2.94714153860210 -1.76035353702391
0.540864159572472 -0.781154356925606 0.378871497081250
0.488434660951110 -8.484495927203441E-002 -0.352566307595903
0.459794970239923 -0.100513854361105 -0.345563968300946
-0.264690305304399 -0.109832910205463 1.42153689881570
3.973338940350257E-002 1.27847088207512 -0.599710235553525
-4.377341841166445E-002 3.889243010651786E-002 1.58221030601175
0.550665105830058 -0.200362851179804 -4.041707653882003E-002
-0.640196476068209 0.791516926042839 -1.27587011962491
-1.89676847683518 -0.173142661526562 0.741439358497287
-0.107045360704585 -0.399699461718961 0.574194309071160
3.04352622688916 -1.02673362960555 -2.78224691387215
-0.433754180237152 5.663287191547833E-002 -0.310899069010026
-0.415697427452042 -5.129210865846695E-002 -0.958205551869748
8.323415719055574E-002 -0.771523807921052 1.71634077755103
0.429651825124895 -1.91312938738706 0.423913583239974
-0.249835076465512 0.465676426385213 2.65537690932937
-0.925790102149289 2.16999079486308 0.679178046331341
-0.271709700155090 -0.477677564767203 0.363866425763562
0.292786324332979 1.83993432640188 -0.422855505586127
-0.649091694771050 -0.738647906800430 0.179875471040678
0.407719706076833 1.96337930953625 0.421137440865492
-0.749404215754570 2.35685185074272 -0.332992931665567
-1.36195659162803 0.870604551403631 3.02480048002646
1.35874523108983 -1.74024293863828 1.48968102616423
0.143982140898885 -0.727288251143609 1.10073763033642
-2.48706602553395 2.20528724429618 2.09364449105048
-2.31824968359494 2.611583836443293E-002 -1.18076442423706
0.326712265694804 -0.727040833119379 -1.29436098334333
-0.149942671370275 0.592030475026722 -0.646430282351083
0.949803299411615 0.208241268227961 -1.14056700141877
0.520085259727229 -2.60645044769325 0.107823190062181
-0.529614878318367 -0.317154698032261 -0.280456935678317
1.03973088614528 0.937573683573419 0.648010389844792
-2.615389366172441E-002 -0.161638805475100 -1.83933758368114
0.267331662596154 1.33203195156776 -0.701026105675478
1.08486487455098 1.211738871716949E-002 -1.23116416455989
-2.129422525181770E-002 -1.66599457051864 -0.390933403336210
1.04042857389264 0.427568873384277 -1.49929147672617
1.950591542830604E-002 -1.69448700474905 0.214607860153280
0.816921420711967 -0.249392032727992 -1.45649059778633
0.173419099171893 -0.314796562912796 -0.717416818648284
0.191771636105194 -0.524634268682084 -0.357291850160137
-1.00502986279822 2.05967229311863 0.391946720358269
-1.32802009365670 0.784930492222713 1.49763262737849
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.0647234570722 -23.0794842996334 -55.0933622618078
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.4462217001919 -9.79394216471954 18.8140744073407
**************************************************
Configuration num. 112
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.182070277243499E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2135797469005 0.471306571026763 -0.105339248645169
-0.463088056052001 9.64252849981753 -0.181722628725490
0.338611073463680 0.551323367454933 13.5767024110660
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.68073333212150 0.588232658834113 1.04208926127336
2.21057165326828 0.531977631322027 6.10304918350085
4.03303016223625 3.09064147638261 2.67328378236805
1.61178266197976 2.93687904458858 4.46352639457389
4.73188989385134 0.728381859271112 7.89880022648537
2.47062133864299 0.896306117956907 12.9953194767070
4.03887850305957 3.17261433610501 9.48949219408515
1.66808246185356 3.07937322778270 11.1702008177505
4.35179694010807 5.49940655704892 1.16477507751554
2.05299513658083 5.49638865553210 5.98996274604190
3.48728531024856 7.85399298186052 2.54487131290621
1.11152497872278 7.82107058136569 4.16335795066481
4.60051229106927 5.65511769415590 7.72528505550197
2.30818011005620 5.52583389260162 12.8848941988489
4.06941250264909 7.98922300449837 9.45879999054191
1.63069262783048 7.98026146069703 11.2783730524126
9.80671661831223 0.679272819479274 1.04950707193861
7.21663849072484 0.790903907901432 6.12052460583725
9.12463147011782 3.21456238583447 2.65069622957129
6.64964799482119 3.21238441552229 4.32355777746240
9.86940923163693 1.01736730547277 7.70965270330837
7.51791275386447 1.09629782601257 13.1556858186315
9.18369112370676 3.43156762667078 9.50714147648561
6.73119170635959 3.26831422012071 11.2355916996645
9.55726374157347 5.48944827620807 0.894181014064858
7.12519473707046 5.62692139869335 6.04135952877934
8.78705464185753 7.83866588937056 2.54660647283874
6.36154538286933 7.93658235124082 4.21491866265675
9.79115573989283 5.93099212431330 7.79109313620246
7.17411805205302 5.85796408539957 13.0450945264888
9.16928594866036 8.41466582221832 9.46610877126201
6.66496608234127 8.19250568727765 11.2905713112482
4.24073149289893 4.61257792061049 2.48015842625424
2.33467155104988 2.10990564151075 5.67043010509068
4.31340224822290 2.26120845230257 1.22197087768575
1.74339734475176 4.55621697676005 4.70998742655300
2.51024813016679 2.74654396966352 3.11057446714404
0.546371323575581 9.50263563802998 0.377609157439890
3.29263701474566 4.65212439367818 0.169359274090613
4.46739254972986 4.75100821418704 9.16112353615268
2.31991084482989 2.43160566952441 12.5751167173390
4.52589268823997 2.36718423560234 8.10667837276090
2.00293185623230 4.65306513484615 11.6230195257139
2.45417155248663 2.88681157780785 9.85002088500848
0.585161446356435 9.88229341886068 6.92602876704708
3.52508572322193 5.36508762814627 6.54460382915093
3.67436743209702 9.48678358662555 2.14806178748799
1.79565085659355 6.98506430666197 5.42685433352660
4.17804366309645 7.02538355054261 1.38454710106217
1.43699875503771 9.41701647485435 4.48900615554014
1.95467933540637 7.43786994775809 2.82875403883709
0.700549566600117 4.66860377576217 0.270219670337741
3.68372383115403 10.2546663974227 13.0942462370227
4.22663574469337 9.54716281830856 9.13468285663476
2.12982933568715 7.12822898305139 12.5560691682346
4.57866013788267 7.21156915833868 8.15523003728416
1.77276818209719 9.64878253014025 11.5533994477488
2.54942673597306 7.62700830517693 9.88974490210658
1.11974374242870 5.26662172279744 7.25412168786474
3.25483765959879 9.89219979998200 6.46926252233562
9.51808190166995 4.77703533644920 2.36720850882894
7.24802894485619 2.33756590686931 5.63861407610380
9.71790268549779 2.29665877961100 1.47591215323590
6.78782133097963 4.83999204741209 4.64041268649037
7.57821668227037 3.07865373606598 2.97453037867098
6.34157775943163 0.491541283184472 0.992358074899990
8.32459208902276 4.82368827992021 3.037483167054316E-002
9.65296573841537 5.06947090886103 9.08527513963918
7.38497088803569 2.60134429781286 12.5924772933056
9.48366513526099 2.58395100800145 8.18695986875042
6.54924851125921 4.82496231341165 11.8693410957928
7.62415196390897 3.46220480694433 9.93351794432167
5.73537032655886 9.94837738222223 7.12871546120430
8.62137960780869 5.52056077320111 6.60413233369275
8.91190678734472 9.45776180422962 2.12742067986569
6.85818854400518 7.24383268544553 5.47535886056369
9.43830928630940 7.06227192714396 1.24526253050603
6.43935839746241 9.54826693298509 4.57271070756300
7.16269568043333 7.67129879504103 2.75162278411907
5.83211417975224 5.30671550758344 0.693042497733773
8.67412804710510 10.4165517200681 13.2851846870823
9.39232569749980 9.99003802498453 9.06758040266849
7.54545660146507 7.30373573788537 12.4711107515898
9.49388943515581 7.45137216024154 8.19290625031771
6.43367583715432 9.80240958529593 11.7968439722440
7.64058606798812 8.08494595774790 9.89316268643083
6.14452947795394 5.31460772137410 7.34015524079273
8.20398622379894 10.1635934146071 6.45662034700801
5.05798608546025 2.55377473776260 3.94751229880405
4.97247310451519 2.77572587712793 10.9794656015857
4.48797729664910 7.53187931507187 4.06620424522637
5.01990589812784 7.64935796015931 11.1022824154186
10.1686408626801 2.88528230882463 4.19678905884287
10.0898989880487 2.98190047979634 11.0835025979081
9.62042783159483 7.60289698888693 4.03488594081319
-2.295241233532390E-002 7.41865768702131 10.9696855010542
10.1965228514028 1.85830817840727 4.38716583167575
4.52384477394974 2.74326581656738 4.93937771393523
10.0766835346944 2.03818533903568 11.3873675661894
4.47508642915902 3.38228411174505 11.7351069287615
9.99154112228153 6.57495420072533 4.31275840610986
4.24760278217842 7.61031722007765 5.25608974209231
3.621848506494353E-002 6.29512417357988 10.8305814628725
4.51421557945682 8.16924787095171 11.9553349003446
5.11883808513104 1.47684692809568 3.83213995140918
9.60058568615047 3.32952258784833 5.07422848261409
4.96107061692397 1.72568337303764 11.1587044180734
9.61232258459516 3.40845646698734 11.9997915509544
4.67636581296060 6.47564647772740 3.82506351636438
8.99899385482598 7.91818668154563 4.92271370174403
4.93624555950339 6.53815960073050 11.2055088980479
9.72832036414035 7.99216884697608 11.8287958667711
==================================================
Total energy (eV)
--------------------------------------------------
-809.687705424007
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.623157368877126 3.20544892477768 -1.00303255583985
2.33660442634293 1.28170130343576 -2.59760483477526
-1.85448565808926 -3.36497885562046 -2.42439292610333
1.73854206766642 0.814074391384713 -1.39790687116984
0.104733011390285 8.739864434980996E-003 -1.25450669392267
1.60946013728355 2.983993220677658E-002 2.36573705304437
1.49811118320529 0.986941250222488 -0.932792763444686
-1.65149610439321 1.11433145347250 4.54514581949917
-1.04204817151399 -3.51699160934852 -1.60342110926844
-1.12630321042005 0.767130631777147 -1.43971457874159
0.768485760049341 3.27037923365270 2.47359601361251
0.589017770884857 -4.225450005122731E-002 1.61532491666848
0.457827380451105 -1.49438764622332 1.77048316393277
-1.24451989268835 1.16159007340082 1.86365236718572
0.366054246712947 -0.457125424686141 3.01251271363015
1.29356305415936 0.936494032827154 -1.62732126871201
-0.836365305799566 1.64624380549621 0.860057742016731
-1.83725697659523 -0.614105492547584 -1.60747535820211
2.54912474202021 0.620537086760542 1.65171949241102
1.56025420912355 -0.386353571107991 -5.873203062244917E-002
-2.78510581888782 0.499893187908674 1.26273131968584
1.43543282037673 -0.159185683516687 0.606031229744538
0.948874938520706 2.11985476601292 1.18082559815400
-1.68798722984522 2.82804806772387 2.35439043436670
-0.775927789295163 -0.883188899351278 0.374420072321571
-0.811912797143989 2.04917273569977 -0.110500124610616
-1.52982682013712 1.56380622180049 -3.01746212032648
-2.91870837895536 2.77830108365044 -4.41502462210061
0.109171222759388 0.141533930723539 -3.15533902449092
1.35964545525480 -2.77884234860700 -1.46503655439824
-0.103986842063585 -0.507871844223680 0.690546943807132
3.10857555709684 0.584054445534716 -5.440169372134622E-002
3.768699723559075E-002 3.14837022542036 0.789753913684996
-0.314929643808277 -2.455534817520621E-002 0.901065607409824
0.478873708714261 -1.44439257743082 0.866421362929119
6.508501201643140E-002 -9.115920991839516E-002 0.874552846608063
-0.826953918829587 -0.303243123336406 -0.135098590242084
3.18698917747092 0.389960546546524 -0.864736493102149
0.873446608849712 1.55017093610512 -0.280390541227950
-1.41385734820325 0.249102258156070 -1.48982231287509
-0.300983091582217 9.178638645253619E-002 -0.564073550884069
-0.421619924672190 -1.21141729200711 0.694652966716628
-0.127004449483156 -0.904265760943086 -2.54493938898930
1.37204989541140 -0.689436221070029 -3.16764887275634
-0.963267225909666 -0.142633661602653 1.49487925662924
2.34351796667878 -0.402927221114785 0.791167622568442
-0.755491618833807 -2.10560669450526 1.19287017202350
2.088328532662725E-002 1.11173492388720 -5.521429627871133E-002
-0.675752913016107 1.51457098842951 -1.04669591492747
-0.259738484559473 -0.768174773714413 0.438281089319607
-0.659657971556956 -4.109009506434281E-002 -0.905757917135931
0.357178790084343 -0.113850489555641 0.214695722674473
-0.692701033451280 0.496036867067150 1.39284951653217
-0.590104999521184 1.98814579676254 -0.928852282173726
1.29857869128564 -5.344211281877693E-003 0.315536217065934
-0.231900552961299 -0.232210399037340 -0.550579865528183
-0.722191342803759 -3.24303166972627 -2.42763955830312
-1.12379567367082 0.277534971270775 0.608563549957776
-2.69053083428565 -0.323862556479714 1.65775721840804
2.232722880049991E-002 -0.446132054056819 1.57989118717534
-0.256207062819938 1.031127597037854E-002 -0.356413588821165
-0.703313733613978 1.36589457545704 -0.547524912612109
-0.152701275683323 -1.75992416844930 -1.34382959510731
-3.945975582234519E-002 -0.760543085992244 1.28132392867350
-1.12115487680641 -0.636472182875463 0.186211724022691
-0.906090097771643 -0.690913112617122 -0.903523319185820
-0.381998286165881 0.232913680376609 -0.115104547329745
-0.756372556587012 -3.41435239652434 2.14240516633491
0.258044176534955 -0.177190332365133 -0.876961334128357
0.768000692276834 -1.33700193619916 -1.68612179596313
0.954373937898349 1.08941100229476 0.671680353675354
0.276649282546229 -0.607306521733911 -1.45611499663076
7.258623576047568E-002 1.18984343607931 -0.216197801703907
1.68649503106491 4.779399069868121E-003 0.725853384133609
0.467238059983785 -1.01382206744744 1.56669645258028
2.11044897171515 -4.06612243199988 4.38815299644798
-0.651332990184970 0.616285597457637 0.151632230691287
0.452982601991248 0.491748393768449 0.456791871679025
-0.462901521538648 -0.467900517038748 1.19209166835408
1.06007353391180 5.558824532116045E-002 -0.202239082749962
-2.60051717068433 0.340059968277762 -1.62705084719566
-8.101669868186145E-002 -0.270876716750775 -1.66682194399912
-1.37951192478939 2.31411729331222 -1.62783457407545
0.260097962949635 0.905992373656091 -0.660433987997184
1.08958529422688 -1.50496708852645 -0.231639467562405
-1.95983742063721 0.636843123019435 1.30720850683884
0.378134454328826 6.671754627481902E-002 -1.78906466034795
4.00406702987829 -0.295106589972147 2.28387468468029
0.153477474212557 -0.437571175036773 3.24794783787386
1.14661482935602 0.262871776557419 -0.535133943302215
1.42725187297084 -0.180240833232622 1.87758426154770
-1.94306529296535 -1.13927125037100 -1.03820533754504
-2.90287397460742 1.37216594463289 0.200510912081043
0.776107636162438 4.99746566243417 -1.41813512609847
1.67175278536395 -0.670477616790594 3.09593641421197
-5.414274117277337E-002 -1.11094316240229 -0.460401547209931
-0.238687888517552 -2.13400284981464 0.265972689418599
0.184437995029021 -0.369006083345775 -0.916788271742277
9.580087810860105E-002 -4.78134917474163 0.525496256128920
-8.675396705127758E-002 -0.297847993650406 0.676638510040081
-0.844553376234072 0.344630359572556 -0.641729165131740
-0.116809567465095 -2.182690374431685E-003 -3.02135156902413
0.108361773241463 0.832591256913950 0.101854140679420
-0.115464816735681 -0.376443559217660 -0.572926649127378
0.254817602479661 -0.559946278592560 0.293885228038342
0.460949077322052 -0.304099802583957 -0.626645652315376
-0.579061901993846 -1.09625256152039 0.550379371819198
0.188407597809809 0.672529554770368 -0.644763790908072
-0.233560941337749 -0.710236556567565 0.632003861626180
0.736216556084625 6.703199367828515E-002 -0.665701266099613
5.217027298204361E-002 0.508209876383191 9.903698762108157E-002
-0.792595390340278 0.292760037617767 0.639119569313437
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.6343712516107 7.92886728002155 -7.10703761170644
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.1149158863285 -13.3240950757399 -3.30528622731675
**************************************************
Configuration num. 113
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.182070277243499E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1950149363325 0.447940456383406 -9.679568415514367E-002
-0.462127873702107 9.61935654835521 -0.186967459478785
0.338379743471507 0.550946718135765 13.5674271725734
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.73367133903384 0.647408290303164 1.03794967798419
2.24249798135017 0.552522609223994 6.10145324623773
3.99862869671160 2.99829205519838 2.61969946883041
1.69547821880612 2.91316237156213 4.43438813040825
4.76242267214391 0.696053902578237 7.86830162731664
2.56910367149967 0.884775598241621 13.0242112172001
4.15899154505462 3.11851533008724 9.42090942058988
1.74932042538852 3.10335576157839 11.2134014205731
4.37997417908836 5.42163993890381 1.09611093908957
1.94980724518504 5.48286791453976 6.01312129451905
3.58758550893103 7.87567250209710 2.59453593590943
1.11427231886325 7.81433841114297 4.15446008455860
4.64123884337333 5.66556955440462 7.76508798105671
2.27168485767891 5.51091372684105 12.9363833775479
4.07781927348787 8.01231712703567 9.59567492467067
1.70855562705248 7.98072147660413 11.1971995751319
9.83820474342122 0.703184340146261 0.999425345320291
7.25868020660332 0.762474974438341 6.17726567542957
9.22955995187930 3.16684752293419 2.72355088816162
6.59689393139798 3.17463467305182 4.31164792535340
9.75150443422857 1.07967659466120 7.77400007536597
7.57905457491977 1.05102375558143 13.1148471733677
9.21910163006041 3.53553247075759 9.54081788605809
6.70279694631140 3.29039693635639 11.2831105961858
9.61968633198849 5.53131528812875 0.924843110145285
7.16055274733568 5.66829882722030 6.10845857216038
8.79266337610006 7.88645911548240 2.48755402062744
6.25576886636521 7.95912008487233 4.11002321200892
9.76056971228366 5.89904564212197 7.78686541015894
7.26504520742555 5.78622645346414 13.0248238907248
9.15263566626918 8.36052201056959 9.51580036190360
6.70794497237063 8.13670058089584 11.3085706486954
4.26363729051617 4.66363529022617 2.54454935173297
2.38521269177305 2.08559670874116 5.71430454317008
4.39107777636724 2.10089343285983 1.29087136276276
1.75218834397204 4.48190166277479 4.74324800338801
2.43090050525803 2.73183282803130 3.00855792513197
0.691680093976885 9.47747913404542 0.445738793615815
3.44703094217896 4.77378620207449 -4.330442738080720E-002
4.38390845235046 4.67959473481906 9.05954545161073
2.33508965744926 2.38230337043984 12.6048045933424
4.48034203173122 2.25904089874852 8.08491033715755
1.95685118986147 4.65847303634763 11.5976189741303
2.51694776025531 2.79832188986241 9.74255397565586
0.986946871847509 0.352345354301428 7.08785047513749
3.53041257252261 5.37812822368600 6.62439288138250
3.68108351446882 9.42349747483756 2.13485822770726
1.78853004720717 7.00781930229738 5.40161801415834
4.12639811497257 6.98567017698559 1.27094766045121
1.41373771064725 9.37123960127936 4.57555516033038
1.96900392839795 7.56126115061170 2.72679828297202
0.697801349203909 4.53694436126146 0.258479704070860
3.61307576306305 10.2487415211530 13.2418981336984
4.18313178154423 9.64633306388757 9.19169272041892
2.31466590076701 7.11746046365877 12.5070495166219
4.56662302279311 7.26268277809079 8.23902360270136
1.75138926392499 9.62162696923729 11.5125817140175
2.47815577765843 7.67734401231366 9.85558520125424
1.03798393629675 5.22127174249423 7.26095053047826
3.25283615070421 9.80333526738521 6.57270736486878
9.48686757105017 4.77959988273516 2.42389917859151
7.12471682732445 2.30935454089116 5.59008549363243
9.65430892070029 2.20210800967812 1.44755806644989
6.86483666087550 4.79903712999186 4.76512631793484
7.63137107673304 2.98934827773942 3.08577717556725
6.25798304702776 0.486593020616793 0.836732385368866
8.38898892318249 5.00666524833213 -3.993244869933817E-003
9.58511164942068 5.01945594943453 9.10647428310636
7.48547408464925 2.61135370916506 12.5664659729887
9.54466801995085 2.60433359504835 8.14516948332255
6.67762029457424 4.83664152983601 11.8325323359621
7.59994856425760 3.52319658461845 9.91124561394187
5.84843292896847 10.0304959525687 7.15797439335671
8.67528731879134 5.46800202791720 6.72915659418026
8.92855264767666 9.42527210041568 2.13833215697168
6.92115352984407 7.10682687666496 5.58193706663139
9.55339386270349 7.07236775023181 1.16246197475595
6.43246928627152 9.54182744382073 4.67100346743799
7.14134689044451 7.53383804217572 2.79765664843354
5.96172508222510 5.27710053973773 0.725859246213763
8.71958765875584 10.3818744981446 13.1402897599695
9.31364284483201 9.89728555534754 8.99541822770647
7.55981790344251 7.26485455610591 12.3307196237803
9.60094277039560 7.48959917144190 8.23071741217008
6.46999526276096 9.73126269533833 11.7667547436955
7.51034225177160 8.06693409126176 9.85152234967610
6.19771965604598 5.54666317648828 7.41123463820017
8.32226045894295 10.0873718689456 6.38359008125633
5.02456711437337 2.36681327263300 4.04459475147013
5.01611443453385 2.67988486949657 11.0322212970803
4.59323855433440 7.50929154872811 4.16159816657807
4.86386331409054 7.61052125435307 11.1586215282151
10.0603776179895 2.75326677630490 4.30362866504986
10.2022726062770 3.05705480183845 11.0396385425041
9.67821169243634 7.59794682349478 4.02666602071507
-2.302379746454486E-002 7.56490058965899 11.0216748283922
10.0230228104987 1.80225177867107 4.67045381734193
4.40271411346175 2.48227971585041 4.94109962341577
10.1338323167167 2.01551546603454 11.2407282146766
4.34745524626994 3.30401787782099 11.5614413647795
9.69129485749108 6.51633746085110 4.26886507976029
3.84122465843893 8.08849847636917 4.80400032017181
9.93781386217249 6.98735685721144 11.1971201748340
4.20532683077143 8.02658448261995 11.8671116648201
5.26948897909289 1.29915345945038 3.87127784217619
9.50037867548764 3.35559693938079 5.03785486953666
5.00372640372259 1.61951037660540 11.3876018755410
9.79301195573423 3.59619222917032 11.9441410455654
4.58032197241240 6.44374365140692 4.29785678351888
9.10781291164488 8.11235035834068 4.93599631213317
4.73176436726327 6.47308831592409 11.1618755831567
9.63059109941391 8.60084018173477 11.7251984907261
==================================================
Total energy (eV)
--------------------------------------------------
-811.287600578460
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.05080336864383 -4.32438127854341 0.353803118138611
5.790301566323061E-002 -0.538597574954551 1.79226206160881
0.729760075732049 -9.572901204096901E-003 1.19024655316707
-2.09682241089599 -1.69898298112862 1.07957705221076
0.950424870849660 -1.03811909389231 1.04169367845862
-1.71742032830626 -1.97630077440905 -7.405225461365407E-002
-1.22527182159880 -0.886790474752346 0.565853064314810
0.524759488118847 -0.816676000966364 -0.919385374979368
1.42742910818758 0.132803307400660 0.286591118470926
3.04059692952442 1.49031432811460 -0.761448166660183
0.157250846920830 -0.967079414370366 -1.07681661587691
2.16396671178964 -0.164509276561727 -0.251323224837368
-0.549832966340463 1.06880820258532 1.10831752009204
1.03888517188368 1.91189434597894 -1.88849388207145
-0.386899367355450 1.29096678713124 -1.27135732031211
-1.04662673130941 0.550680876513518 2.00841960991645
0.296307635032522 -2.32150925925888 -3.849829584962423E-002
0.960538372114753 1.72636935232276 -2.98336718387432
-0.775282361321438 2.360884710752180E-002 0.804369433260537
1.90983688879957 1.03578746243449 1.39934682221792
1.61129207997490 -1.83878075398435 -1.40521082204504
0.392081302417762 1.28090616766989 -1.49111645227786
-0.580620362861450 -1.72554099892042 -0.147969600172720
0.911435490478257 1.55530564131525 0.158831324900365
-1.77312528810446 -2.82712296907558 1.02854349839347
0.514434018531575 -0.800856386046273 0.640300763736477
-0.923283896110632 -1.66046924323604 -0.373923913991702
3.61821080637025 0.596865390443947 4.06584984693833
0.134956799351678 1.97628353092904 0.809525787611840
-0.358742915929552 0.627753142543614 -1.68069468776940
-1.59600954030642 -0.104000774806217 -0.861406534260185
-2.26862279796795 0.492544143156686 -1.91403129115684
-0.687735500110860 -1.59348655522118 -0.634485345492939
6.439506242344073E-002 2.26209072928700 -1.38778931092613
-1.22322960041799 5.63196944312659 0.948021943630393
0.221728506726753 1.22334214653683 0.869703105909222
0.101361568116699 -0.260835664142800 -0.785932315879638
0.164852939734287 0.744716550260747 9.481808198473498E-003
-0.746344445402795 -0.936146956233140 1.681248451842941E-002
-6.098456684439562E-002 0.492170764557316 -4.206608855207749E-002
-0.153865486120000 1.82967969715460 -0.803129293079908
0.431257571169424 0.714308274076550 -0.259886663643879
0.754979879565727 0.630503719744061 -0.657618195329144
0.518792423066799 0.552416893214936 1.28234387475404
0.124823711138814 0.240138619880555 1.01606880011014
-0.888314156011491 -0.191261628745966 -0.989526708409444
1.01177094226541 0.362135480264403 0.431819838456920
0.670763265601511 -1.16016986285123 0.964845935421716
-0.701685939225382 1.20364468817224 0.982592878354286
-3.975126294346759E-002 -0.603112100910259 -1.13396781515911
-0.184556566515842 -9.709912550673144E-002 1.30535921918230
0.714074133982678 -7.862587708559107E-002 1.13917359550792
1.85704932886328 -0.160826032510668 0.119144176085277
-6.126370697806081E-002 -0.769954300166955 -0.639000931825989
-0.751173479614554 -0.185394503157463 -0.241688182988782
-0.435656653615684 -1.11011740125470 2.514508486022258E-002
0.469406375345229 -1.07717206367859 -2.189846030013583E-002
1.03710026107479 -0.292544943643332 -1.57095402431566
-0.814637405955206 -0.405466193381902 0.888494679127959
-0.965168427389665 -0.803567448289687 -0.656657848528748
0.327577167758509 -0.398237969933703 -1.19640479453515
0.591971957256647 -0.450862191967935 1.55712410112641
-0.340318515028069 1.94124598681653 0.299361815743252
-0.822975909555404 -2.25253669699795 -0.123668699074993
7.944887252411499E-002 -0.258311254746741 -1.47361390797731
2.86854760060849 -1.08773962813433 -0.117486043428678
1.58421889363742 -1.23160139110894 0.651850215274489
0.478956026749738 0.694231416960207 0.602119644558124
1.494447637370044E-002 -1.14520208196116 -0.303682473326402
-0.801118769784290 1.85586132047947 1.25972406096144
-7.921648062414998E-003 1.07713132705367 0.866257996319047
0.404183172141100 -1.25995889172321 -0.137853553260335
-2.64181921588968 -4.828087800869089E-002 2.45202220258069
-1.27062603864824 -0.532630083252067 -1.77377973471863
0.329562103442729 1.74904069894968 -1.04802962588448
-0.640828674038075 4.08153030965073 -3.05027960428447
-1.33492778616437 2.80081216630893 1.81481015664974
-0.126597643940927 -2.16091361914375 -2.08566230850309
0.910597260672355 0.545438202019707 -0.480867762043228
-0.793977411951322 -0.195223733714568 0.101091120609586
-0.572434134894506 0.237519785206301 0.777100061433246
-0.435497971641357 0.283212738613390 0.151729106138554
-0.380689210870512 -0.233559635214648 1.07791432311135
0.130175539226555 -1.61435422443786 -1.05072351092989
1.05879822112995 -0.604485869533472 0.299408745613283
0.741383908544087 0.514444117007163 0.501611060780264
0.149721620089394 -1.47041662936661 -0.602732682083089
0.594069053017407 0.428578737033055 1.35999238353897
-1.32617261338427 0.586311814110257 -1.32803483603940
0.880978146001429 -0.970908011855751 -1.64332116320988
-4.10235577474440 1.01714817277050 -1.66362497000367
2.67266811247069 -1.87419215277009 -1.24927116842204
1.71394891847683 3.49123867305141 -1.08336307205121
-0.558373020028799 1.56645041905720 -8.071550581234566E-003
-2.26036722037213 0.242869681544873 1.69026285725579
-1.32948907118577 0.481489044162662 1.67994409429653
-0.243221955017832 -2.98265244280137 0.569680648962793
0.201476786073167 -0.156241486293500 0.171286777418814
-0.129257622734997 -1.21372109830631 0.128358910765561
-0.497976389008751 0.720299313094992 1.73721568370292
0.154644705719589 0.330375640679350 -0.140699126398445
1.60670180800906 -0.837309808646667 0.192465372614855
0.100690771056209 -0.541529504191690 2.876828772171033E-002
-0.350263932326917 0.619948902880371 1.49568769057766
-0.113304555102263 0.379188207400793 0.274827128723901
0.212275859540178 0.196563279963206 7.671330822853407E-002
-0.522768783173560 0.676206245818966 -0.580321225842479
-8.552669983878295E-003 -0.393514912729813 -0.681174630225564
-0.460659494996179 -0.777891810761806 0.356141259647170
0.883745568047329 -0.836729420477147 -1.68269817977371
0.289548995431097 1.15291573809060 0.216993285342661
0.582707991795187 -0.361684956964473 -0.239536519137862
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.4930867762063 26.5843946351951 -9.61397999573464
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.0629034726278 -0.281590856357016 3.66424171087576
**************************************************
Configuration num. 114
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.182070277243499E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1816446031526 0.420817801895457 -9.073870540811763E-002
-0.462008806636975 9.61072068876284 -0.197808514880650
0.338239346011162 0.550718124310319 13.5617978984954
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67364989269262 0.628959618651669 1.09575630416433
2.27225979690074 0.547080749118697 6.15289066639100
4.03420685241932 2.95780643408957 2.63843759932568
1.69272446403763 2.80515150172575 4.43419184207320
4.77620759511684 0.620147012917759 7.87384132961426
2.61849844453140 0.851093685962834 13.0786430378208
4.16933931651639 3.03603926043298 9.39097489223795
1.81355723199873 3.11803852259708 11.1475244670292
4.42040734706576 5.40467927442191 1.10446708910238
2.07009845927264 5.52286365068930 6.05099391146200
3.62184446815891 7.80907592765917 2.56358250313966
1.21914150937974 7.76292622638739 4.19626354993605
4.68052074337575 5.66597986010550 7.83179033860893
2.36737987718032 5.56719544681436 12.8520634006408
4.05406093957371 8.06779917267832 9.54063662189081
1.59592073191362 7.94284755711030 11.1426665816635
9.88080437995382 0.654625712061381 0.950012085968278
7.28614111776636 0.718652159406927 6.10123869734216
9.25766028135013 3.09325733959218 2.68265981470765
6.66491627534717 3.10063311686354 4.31252037025276
9.77838712984952 1.05688931877137 7.74565701561906
7.57975156607648 1.06860868482704 13.0768746028389
9.14562965446239 3.44294859235728 9.50875293620297
6.67684200186808 3.33111579850016 11.2264243165757
9.63689106990561 5.48708552989199 0.943543356785075
7.09864981641008 5.74318773812766 6.09543441595192
8.74834870423471 7.85459296065773 2.51297370800744
6.39238789642714 7.89724834701577 4.15221107195877
9.74789711463778 5.87658894473330 7.85801088628836
7.29614684483629 5.85485662884266 13.0267704862269
9.07361319193561 8.25477646808886 9.49087508093394
6.62135070396783 8.12898183295474 11.1824451201822
4.27627810723379 4.53979762959970 2.44855303953898
2.48563349141633 2.14586396015992 5.63149432692419
4.36886554938934 2.30729220941432 1.14074184149801
1.76409845851036 4.46681815189248 4.78958188685348
2.53635999425198 2.69186190112694 2.95447763186586
0.762654830206441 9.48641337475440 0.500501522903077
3.84716013414769 5.33272461339513 13.4322561536995
4.40281887792444 4.58349068774544 8.94371545768679
2.24923688394606 2.48772799270451 12.6267640779857
4.51387283801032 2.21424325470386 8.01585903353807
2.06391787247688 4.76890531695930 11.3533298621542
2.56651516889766 2.75880822894901 9.78203932078065
1.07952508333169 0.568804802966153 7.14518865521815
3.59691424291116 5.55414245904664 6.63060256514442
3.64024518674221 9.38830507791971 2.26100508841400
1.72384193590694 6.96119127216984 5.45675714539030
4.10714923284832 6.99319190951525 1.25039378760158
1.45682960301759 9.35004922645038 4.60085364021486
1.94485000949454 7.47190027224716 2.70495230220889
0.784809216108211 4.50302542355161 0.376469040246849
3.31993012747293 9.58238141986719 -0.213930664567539
4.16808446377287 9.57995036379643 9.12030895332115
2.20485310111208 7.10434991613824 12.4274900737575
4.57665148006980 7.19238017247032 8.26011219894101
1.80938876106010 9.52410356258345 11.5197211580899
2.48354343464817 7.67846655294883 9.74362062317417
1.03241023500588 5.09448019542258 7.35147848399430
3.15730127423084 9.59009194687054 6.60896298670905
9.56894240878422 4.69923993176964 2.28679598384951
7.15115411843405 2.17120355367359 5.57423843628682
9.64582822300096 2.24832785851669 1.36143767900209
6.91076679945987 4.56791257004193 4.88621123204434
7.57862946622263 2.92204456456475 3.02038786906485
6.27361025311936 0.310212112083185 0.800550433166638
8.45479710271712 4.95149821807413 -6.528702401441486E-002
9.62096230841417 5.00410769179714 9.22002031739168
7.46796071285904 2.53598591486121 12.4375764193270
9.56053757117210 2.55596429009995 8.12886962157334
6.67603494516355 4.91484006384884 11.8698579366185
7.56791320210523 3.32882442526356 9.84687078546355
5.90383882855357 10.1072963956739 7.23337746649813
8.57011958234281 5.33997775904706 6.80512560678182
8.87993834086959 9.47816165000495 2.02862110856361
6.85140891186239 7.24621604055175 5.48943804329737
9.51127290002277 7.19352611269131 1.17178261163169
6.39944018284564 9.48527975008145 4.56616432714184
7.22629848323554 7.42081614052500 2.81943871468044
5.97731461395981 5.25766499837984 0.757945188920529
9.17169464722824 0.914361885411968 13.3147275401137
9.15138896595534 9.80246085237965 8.94501126237158
7.45440503688481 7.32143665654710 12.3713314764202
9.62843079461554 7.47733618195719 8.14486377640380
6.58464084013624 9.60297393138117 11.7280211859462
7.53323481019402 8.00748675041615 9.73400360929314
6.17030308657015 5.44814028335372 7.41889419669434
8.33738002068733 10.0687085083481 6.40214233970824
4.88668575094635 2.28716432198030 4.07150241333383
5.00433618864252 2.62978001846130 11.0375810924098
4.52961079870301 7.53340706257577 4.15142433657367
4.96476971705369 7.53296965215105 11.1339233635267
10.1259141010891 2.61046174106644 4.19586907050411
10.1027006666282 3.06103939711369 10.9276738617577
9.59658249572854 7.52737378269097 4.13323316473635
10.0230992826878 8.00427929739867 11.0940315558491
6.686987459566066E-002 1.16829657089281 4.51858973401114
4.30150977173564 2.30861445252784 5.10736625750323
9.99021806243706 2.05800872276452 10.9721019003587
4.47362813212205 3.06699349191490 11.8710806089394
9.55751041377594 6.42911676925424 4.35051664971780
4.37325405871801 8.36205881629669 4.83725337995204
9.87461007988400 7.10317480615546 11.6675081958923
4.60434371453396 8.01615714706046 12.1163049690953
5.23604236899941 1.30873068995826 3.83615442353277
9.68843042012546 3.11191567674181 5.07086578969178
4.66775779903431 1.58378242097788 11.0509238450416
9.61855983672126 3.59884838798519 11.7249002188847
4.20031163926920 6.56908991533358 4.64205988892200
8.94764220240950 7.94969031981027 5.01246734384229
5.11260282724296 6.49057025467985 11.3271761471938
9.64186433880075 8.78465928195960 11.8878280479800
==================================================
Total energy (eV)
--------------------------------------------------
-809.643749176346
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.11734558603593 0.893848614670381 2.60097348573457
0.669320657071438 1.43523318705892 -1.47019118151214
1.25840910060862 -4.353370410483342E-002 -0.278849049011687
-0.163877252521415 2.88960298644420 -2.47524322313272
0.390297572604980 0.220778841949774 -2.26861859663343
-2.50168838984299 0.632406460528195 -2.35768229818644
-1.04429974797156 0.990605509241078 0.684241430542123
-2.87628659483323 1.09122988701149 0.956804013448728
0.202816794971511 -0.289904369223791 -0.965018143141599
-1.28800169856672 -2.16423768370511 1.09833995383323
-1.96002047275583 -0.170849896083461 1.16342546231986
-1.88937156660180 -7.195320400347205E-003 -1.61077438132927
-1.79298433084252 0.195434493717269 -0.553874382252590
-2.71360242740413 -1.64928067888574 -1.11127239486335
-0.162075234704552 -3.61999686315174 1.62477593817873
1.20611186503844 -9.565850019333684E-002 8.893512209041110E-003
-0.944957595859099 1.51105776508490 0.741958876027989
3.758763188246479E-002 -1.10245273646308 0.296124173858143
-1.70427707796869 0.758566486260404 -0.159859419113593
-1.81012167311604 -1.65988986091218 1.15243383223054
0.882984068541324 -2.27645370444739 0.372086268962130
-0.148697518644136 -0.666525904965583 -1.63428958188801
1.24463518091920 1.05639127589660 -2.06449175657193
0.968526380655537 0.721229259790592 1.40739416260944
-0.877570416074917 2.00465673772878 -1.77688961250225
1.32655754311886 -2.64036958393633 0.619045696175424
2.25738443638608 1.33405816344928 -0.671098407607923
-2.89179940041309 0.597977243562420 -2.04851887000030
-0.184334145846354 -0.725577994921438 -0.896697208364772
0.178836909018022 0.155729789365169 1.224319456434599E-002
1.49769743547169 0.759851350187187 -0.230720866004151
2.75990686257042 -1.36991000977296 -0.768427171758091
-0.277863441513380 1.14400762201901 0.412120782192706
0.486803996636925 -2.27557329845345 1.91546371947186
0.783871232347070 -2.53657081507898 0.681346650671299
0.353326317563228 -0.312554556935874 0.745582339487816
-4.42985213073589 -0.558371971533794 1.68651736821206
0.689370099263317 0.340555052751491 -0.483970471134962
0.326292328719128 3.475603261909691E-002 0.693400666002581
-0.544213922376114 -0.744458803584754 1.58934163403610
1.32475860750352 -2.59626497000693 0.237948358893635
-0.163982451787863 1.446324036161625E-002 0.582272161216698
0.471188367035474 -0.303574374341271 1.97540018494450
1.11809542284489 -0.583364099644984 -1.07106903650887
-1.57509963251119 -0.434647609881191 1.83486932375337
-0.665355275135887 -0.771145538104053 -0.962066032497935
1.61451901198774 2.43203466955144 -1.60966921352274
1.55028429604632 -0.379450603468315 1.65945313414676
4.956426023454863E-002 -0.447080925959250 8.918433032814314E-002
-0.184718393690825 -0.648882848641557 -0.678941860611874
0.757939150458697 0.143774021517525 1.65996359639416
3.50781443619261 1.22657836988381 -2.20103409219543
-0.975536372344782 -0.230125345643565 -2.22627750128408
0.258413056804781 1.37079124270557 0.599487036921523
0.229964828188272 0.658389071722490 0.165965292746202
-9.703364870251018E-002 1.55513967984979 1.14594773171598
0.791446542918914 1.49566608982556 1.16902859886986
-1.37902859578391 0.152220350676628 0.988738682069211
1.42725100380062 0.772200750839991 -1.79564864071645
2.29591508774901 0.464945418607059 1.34844612036771
-0.919833042664708 -1.97234569659642 3.20730801539264
0.324092519410094 2.33129648097442 -0.138121033593644
0.418882549958759 -0.685382268645149 -0.394085615208814
-0.295528426458948 3.34129707742518 1.38903528014777
1.98535597039917 9.886968663960910E-003 -1.65197378023580
-0.896969369797129 0.318479610901035 0.725225756627761
0.260605580547507 -0.161111527059980 0.268554144278353
-0.859148461697069 0.124461002152119 -0.256799097215906
-0.476421265829265 0.559898125632905 -0.318849513417760
-1.22647254420578 2.63491166199306 1.34948248843234
-0.341108971153250 -2.01361865583757 -1.37122609257765
-1.16490066246146 -0.164796434608324 5.963475004051887E-002
-1.44538813222528 -0.707209157973874 -0.281069565568749
-0.202009196569837 1.42093839923879 -0.887188521554444
-0.411686576443368 -1.90886008339000 1.91973984217083
1.85380106776873 -2.86182446074601 3.26277407232908
-0.693838599351902 -2.59215960082815 0.528729265296903
0.701940061435926 -0.488007945834563 -0.389606129897573
-1.50649086865931 0.380495934030719 -0.142266251634787
0.692772625530391 7.670334894470636E-002 -0.551003947979980
7.105180175708693E-002 -0.754900709825255 -0.327898519527273
0.706232612010534 0.802864337673228 -0.359155206632200
-0.480304676878887 0.486865952918776 -0.344493387233077
-0.139545043336710 -0.667980236841579 0.426459703440926
0.630046527935053 2.97923021720529 0.949525138584678
-3.13142310268330 -0.584058200213347 1.76541914225668
1.95083411936215 -0.144257331857504 -2.11437227290593
0.110344891693189 -0.351175684490449 -0.184457683492208
1.88242785050737 2.21504517358151 1.82336536095297
-0.222523332520804 0.372958097244993 -1.71078116438347
0.543589719073985 -0.981417028387002 -0.902421974708846
-1.33274933302081 1.79757315192768 -0.204299284802130
1.27592987329772 1.99333634673526 0.376247094314523
2.93888021155330 2.72971945606872 6.426511894912783E-002
-0.361662193501156 1.14264167686617 0.200128582637991
-1.21555384501637 1.85877901507435 5.008946265940935E-002
-0.430102177495012 -1.60536203374256 -5.195694144949911E-002
1.31255046972046 8.982219733275097E-002 -2.32309722833908
-0.156127468269661 -3.69583423721451 1.07736433770635
-0.580590927473854 0.646653728893142 0.261349011660887
0.467997627748859 0.523607132103266 -0.416161033476698
-0.896877284750374 0.150717539689131 0.288073985210116
-0.265211818341910 -0.880896643264350 -0.387224364584241
-4.141427016620298E-003 -0.582707883304962 -1.38680318803987
0.165173435674505 -1.20380570684151 0.102610335704557
-0.342758137386040 -2.703993618587090E-002 8.312704204893692E-002
1.15954705426479 -0.344445508004469 0.298159786835146
-0.208879007188826 8.535291141770065E-004 0.882483285045847
0.736875654371091 0.856917115590491 -0.492675020104285
1.43452815664650 -0.154281090151190 -1.43135746645675
-0.625284959207374 -1.12448733941214 -0.365284790677345
0.471034464190736 -0.934066172350722 -1.51331984965777
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.2203649238421 11.7162453949307 -24.9519854565392
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.5157122924647 -14.3940225251892 14.1096159615493
**************************************************
Configuration num. 115
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.182070277243499E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1811947309114 0.417599198618564 -9.028483426090558E-002
-0.462039018846018 9.61052598879902 -0.199277209059123
0.338229785813721 0.550702558486701 13.5614145797979
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.66695640012558 0.633327814122590 1.10695854019610
2.29069889944634 0.559855197245893 6.15759781599191
4.02433596345504 2.96597170473993 2.65707344372014
1.68578539546244 2.80276794261961 4.42971935423025
4.76343157698921 0.621570107436551 7.87792921911971
2.61629585555044 0.850875393548799 13.0831904808190
4.15743873181483 3.03241898522502 9.39163936195835
1.80690679554545 3.12447584693430 11.1377238717347
4.42678806620542 5.39090597701054 1.09765864709462
2.08560847490827 5.51432923287123 6.06642386016309
3.62676980703759 7.80965496726958 2.56745856456445
1.22307944730043 7.76425013283742 4.20043168826530
4.67855357092160 5.65274006561513 7.83404973110946
2.35802994455256 5.57716784311996 12.8401504910511
4.03782813459807 8.06013483796499 9.54625195263477
1.58324240521561 7.93986150011300 11.1399978178068
9.88707147612891 0.650491789443844 0.942078032199116
7.28542285081452 0.701565960082912 6.09224851940550
9.26363414973023 3.07276122157156 2.68639652957636
6.66867658031911 3.09552767117618 4.31891583110870
9.78680246273512 1.05935382609274 7.74398493929174
7.57470865558080 1.06286665397345 13.0715727715868
9.14333162642034 3.43750602314194 9.49282572768140
6.68160305174166 3.32895678901485 11.2243059532635
9.63941114585502 5.49112121755714 0.919838751340629
7.09444036494477 5.73832730988963 6.09436858170458
8.75133821141054 7.85446434905989 2.51460792544090
6.38965216864748 7.88216988769655 4.14103106048203
9.75296256789210 5.85914629832107 7.86279980683204
7.29736465382696 5.86012285304420 13.0185208163667
9.06879335030253 8.24400453167950 9.49177603871242
6.61674831426414 8.12575758527094 11.1599222634505
4.26493656111707 4.53807420680882 2.44524308838370
2.50607023707996 2.13922233372636 5.62873995025334
4.38468922910111 2.31222571386560 1.10748572637259
1.75718146617397 4.46501937633179 4.78654264378598
2.55149305895937 2.70728798236075 2.96422434898482
0.786137748439848 9.49292740255828 0.512550998928893
3.49767643579443 4.78215728711251 -0.126388484520728
4.40415009174421 4.58038081911200 8.94902017462064
2.26207855265548 2.49282188229317 12.6330504600635
4.52024882611267 2.21557492890538 7.99602133623273
2.08722940294229 4.76072376543152 11.3354163831129
2.57154361154730 2.75114783538706 9.76754698117126
1.08710331111517 0.575753951619058 7.14886820350308
3.59539999716091 5.55648160004115 6.62211327488611
3.64463585619104 9.36528695983639 2.28555580660486
1.71655161981014 6.95428872438628 5.45313904876052
4.10914557684057 6.98130971704414 1.23816228734699
1.46496694475150 9.33372043436431 4.59202815039105
1.93374490941901 7.45312641483581 2.70412610488920
0.803378305902375 4.52295540715045 0.390201530874743
3.65922462197322 10.1186855349232 13.3293641626445
4.16380319159641 9.58592738953726 9.11125703247356
2.20978289078633 7.09536804804174 12.4270374741210
4.57975720298545 7.19059690361289 8.25337020451041
1.81070903061808 9.50423780709573 11.5050020360419
2.46160471972587 7.68216906857299 9.73821148343593
1.04586725675851 5.09379670592180 7.35477771920071
3.15375673552278 9.55951316212771 6.61752616545849
9.57172387226026 4.69815235762784 2.29334063744354
7.16866124236813 2.17809275752536 5.58523339341047
9.65218908788389 2.24826537574520 1.34035647788224
6.91698896237342 4.56068810366330 4.90028319006936
7.58405964751967 2.90086674600472 3.01665173456813
6.25588439988893 0.302865221062393 0.805120614579676
8.46572760430425 4.93325232754172 -6.840362218918598E-002
9.60734948458807 5.00525689477563 9.22309518267871
7.46513990637179 2.52990439806047 12.4225731265359
9.55267413846934 2.53085298305717 8.13207779243548
6.66449818182482 4.90601850727467 11.8811440439474
7.55906936546073 3.30480332753825 9.84239565477268
5.91810373961624 10.1023633253971 7.21188918814934
8.55844418323174 5.33752374176297 6.80551916402801
8.86081604690649 9.46095082262879 2.02649806804024
6.85686505318056 7.22526628633887 5.50426467551922
9.49873959006639 7.19605206443319 1.18832104037735
6.38511960016789 9.50158704419089 4.56628454113241
7.21907311009211 7.40651016665195 2.82557919036007
5.97630145136235 5.24831438903052 0.756290964646017
9.16056294342396 0.911282497780122 13.3075658914948
9.13188813740892 9.81091609421911 8.93640281771029
7.44196714900672 7.33412445513395 12.3664428922880
9.62944120105563 7.47842793728034 8.12940118468032
6.60114697065958 9.60304296332316 11.7187022123495
7.53152311731220 8.00899672766804 9.73844566884896
6.17294361625312 5.43519398221057 7.41461100816253
8.34144402567708 10.0535742073501 6.39323456286925
4.89650864841563 2.29577217888106 4.07252587406666
5.01348741729461 2.61726428480429 11.0195436607444
4.54116332197964 7.54572956987126 4.16654109758095
4.95915786216526 7.54641869622850 11.1085201611125
10.1427905968343 2.60433229392050 4.18189109831590
10.1310887822609 3.04845223129345 10.9326607945561
9.60115156613198 7.53702601516348 4.13613236230754
9.99252128137058 8.01058577905702 11.1143145551563
8.729658263220841E-002 1.14278481527176 4.46317825159610
4.36088111037626 2.34364459859180 5.01783275421641
9.87727473297582 1.93489314880658 11.0363484369111
4.37984695731220 3.07714285683103 11.8696601488961
9.57004074484031 6.42915731008467 4.36116837180427
4.38788291118793 8.48284749705607 4.81490440205468
9.87424998382296 7.06882443011495 11.6403559998402
4.57292839339606 8.00499920631265 12.0454433075086
5.26092828019478 1.33208547865663 3.87687202885542
9.70484996994768 3.12178950411722 5.00429770682852
4.76383459508454 1.60460565448567 11.0337004443063
9.64888817131130 3.62369199432658 11.8281051576716
4.27291201314241 6.59356802057731 4.58521486913969
9.01892893877025 7.96334949960431 5.03086097374236
5.17391278913578 6.47107832604592 11.4106355729968
9.61291425843765 8.74606737810153 11.8716256386376
==================================================
Total energy (eV)
--------------------------------------------------
-810.010543768960
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.648366945595083 0.503219518913397 2.00280189621223
0.168992347719606 0.783000769965360 -1.82168999318823
2.67334806511224 -0.381592493058497 -1.46899157831597
0.504927183907471 2.90766976491080 -1.98904928866334
1.26663613524958 0.127797063412126 -2.93710751042264
-2.08293259836255 0.623206684254208 -2.88566956327112
-0.393728576950740 0.720299968264567 0.169013090663647
-2.20321951985047 0.325781776648278 1.10362059085138
-0.276463972000462 -2.992268504122993E-003 -0.882371114542278
-2.01174159169774 -1.74172358663072 0.202571607094136
-2.00096752687953 -1.42462165499786 0.912531747771344
-1.86635017476320 -0.384605963564004 -1.94995824618723
-1.43704667821279 0.655197874862889 -0.752390536782301
-2.02070311527422 -2.40494608639860 -0.665963050581483
-2.398092206850422E-002 -3.24223680154441 0.729325972807963
0.960150076350207 -0.314210928467408 0.138546376885443
-1.24892298573856 1.18532663184336 1.02202456865245
0.542670255039217 -0.179696345260037 0.390220326540078
-1.78194958318325 1.32580284861050 -0.812611986770832
-1.48164372244554 -1.68398955598648 1.05903264366827
0.570414321991493 -3.45890941601941 -0.279059727727260
-0.586858667819394 -0.556818967589249 -1.26527267678112
1.16577385523629 0.608859704865372 -1.01188014388672
0.512519940930328 0.772342592002015 1.37418757639532
-0.975278629766945 1.53560169802496 -0.107747535732477
1.46416850453675 -2.95143647136413 0.792831235902722
1.73705209392203 1.13516157735551 -0.188354529700192
-2.55950542547269 1.11098233413395 -0.651941856366333
-0.386005715700895 -8.857480596715633E-002 -1.53326361023804
0.319401183611681 4.013505283799869E-002 0.302915005942752
1.72420377097701 1.30037544444180 -0.787247481522834
2.67405161301927 -0.788632708214363 -0.351775964996428
-0.148542947093224 1.30057660318356 0.457192692806063
0.228752257674976 -1.86481392909325 1.40012867792741
0.372579166031866 -2.25703360929462 1.76586458427101
0.401366985889207 -0.352064590184455 0.976484960311359
-5.56641025309092 -0.870230049970262 1.79215135170827
1.067517793654136E-002 0.237823368420203 -0.260510813078784
0.247370402361306 -2.545476073090864E-002 0.494805357127448
-0.651119253856262 -0.830691662525242 1.64743476167072
1.12041270873579 -2.51398807151207 -0.113452963742901
-0.363460604510471 0.284213945197867 0.884382557637720
0.233552149343454 -4.024020932056186E-002 2.07017941798126
0.546268558218290 -0.506220497138200 -0.682529702081629
-1.27277445130592 -0.393146895039166 1.58729795796053
-1.505524996027564E-002 -0.833922425596100 -0.575698775589364
1.60261507358847 3.62655349152841 -2.19690485295274
1.71107346044287 -0.877003638524078 2.04462794440252
-6.112925403830231E-002 -0.172185315802166 0.535858333886610
7.409398539235569E-003 0.272454564281812 1.069307961698149E-002
1.14984311477490 0.259872116468698 1.63907996811296
3.44697677239684 1.10094259489635 -2.43963091289688
-0.565035886708730 5.708256078531765E-002 -1.47846080480280
0.166740565378249 0.550513623343214 1.27329850529926
-5.985325300566631E-002 1.43557765429833 -0.351135567992372
-0.278013377811518 1.43208121524377 1.33561172762545
0.799972017854878 2.13881706319100 1.65525122521500
-1.22069642160797 4.800080362946008E-002 0.916748259291181
1.13061977539571 0.652569961599516 -1.48718470029294
2.26791118127473 0.641077632496728 1.31686863572308
-0.913241884557464 -1.73905114494895 2.30895205411450
0.318580930441215 1.93706992513593 -0.124374185141649
0.395762546146760 -0.761748256680957 -0.154655196546577
-0.358625716038672 3.19775926337025 1.07208996225616
1.89456959105614 6.345673718513933E-002 -1.36120513600803
-0.348504064414027 0.312095924118672 0.328642973341783
-0.334994634692623 5.157359186514195E-002 -0.171454099188685
-0.765416783544854 -0.129500393544812 -5.342000289625896E-002
-0.348214376501125 0.369326201437643 -3.499703614286528E-002
-1.32628885466268 3.87921290542153 1.57271934937730
-0.195506235158195 -1.82223482051224 -1.43024968322532
-0.644018386062105 2.913290037694492E-003 -0.127829164361711
-2.48401087693558 -0.753819020793003 0.491034718555250
0.375578301524662 1.36795117446887 -0.551624847124476
-9.828457225914958E-002 -1.13028401218106 1.27393391670594
1.39905610551163 -1.70495586256459 1.99252765848576
-0.457350761775182 -2.88238735177740 -2.436341480791260E-002
0.691586641280379 -1.61157152739711 -1.09087554138440
-0.948771166089655 0.363335370278069 -0.453684428853875
1.17313707782055 6.306852328382809E-002 -0.771987347340745
0.625196102238152 -0.754071886952229 -1.377503923998976E-003
0.770642147449365 0.106760339836496 3.432983397821510E-002
-0.425818672502367 6.309161864826864E-002 -0.205725896528255
-0.165242859219598 -0.927638349030009 0.759700027218944
0.497248176982686 2.66144004278168 0.759351325180743
-3.17334370920787 -0.722609555804388 1.48535457303004
1.45241111164103 -0.157365469193189 -1.83072981254291
0.354174427361497 -0.206502560111485 -3.317218060851163E-002
2.84108585533192 2.69988887385017 -9.763178867043595E-002
-0.903244505534239 3.12527841888155 -0.283133174892415
0.583986453401614 1.64356140971667 -1.26189257622655
-0.802587882020911 -0.569296569837408 -8.095488565025680E-002
1.62825736501018 0.807438332340326 -0.376355058061679
0.311331577531912 -0.473134312272486 1.74416552159204
-0.101003507412644 0.656179311845530 9.691636521546280E-002
-0.393787282280332 0.730775334992727 -0.783045587660310
-0.533401405804639 -1.01453217735397 5.772462758648924E-002
2.576628262998385E-002 9.448277809242074E-002 -5.465333883517022E-002
0.860955952279680 1.11937591713206 0.472739324118922
0.797120588046266 -0.317701745507224 -1.16314687250760
0.429596623617771 0.800396872580216 -0.504725009853927
-0.679494703709261 -1.59636200059136 -0.464331123289303
-0.291965772587256 -0.607662824007925 -0.431400356400045
-0.188240268487616 -2.022739733154462E-003 -0.457385515533288
0.326508899302970 -1.78757581627995 -0.125474950377565
-0.841514116314204 0.261563667616581 1.11405308354493
0.514819933208055 -2.20068985547661 0.413300822205872
0.680170560835732 -1.02487752270787 -1.20523078130189
1.687845221304102E-002 -0.392759850423909 0.605545124278274
0.926397156224082 -2.902815980098940E-002 -1.18935218045770
-1.04699360849346 0.588093665326990 -1.09483082695517
0.106960502835314 -0.186269335153515 -0.651155179440452
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.1577489568329 3.31630573910989 -31.8951914492444
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.4877085794526 -15.6132607502569 11.0699777624579
**************************************************
Configuration num. 116
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.308891748446544E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1822085272626 0.389749867511736 -8.598362803184370E-002
-0.462109059171192 9.60715415762476 -0.207846795326045
0.338046161613237 0.550403583289239 13.5540521179033
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.62596053683274 0.617547403083993 1.15479232411868
2.37383257732570 0.598572691794269 6.19366821425719
4.03000629183041 2.95084006362242 2.65862242757531
1.70556230472166 2.91635565530353 4.45353522846573
4.79685910465759 0.593917398507778 7.81214798641747
2.52712602960270 0.869148055373313 12.9913384019932
4.11698997488123 2.97957814313214 9.35048775403996
1.71982834503469 3.15095419926432 11.1152596439712
4.44573953282221 5.35804400340785 1.03144200681734
2.03913952486080 5.45821072333226 6.05288510735451
3.54032599897441 7.68375829904888 2.51529547811300
1.14602326760120 7.68506688830038 4.16252713446161
4.63688307780544 5.64064293016975 7.80655935746191
2.37393785793555 5.58542812535438 12.7204982517614
3.97526300399030 7.94554522815565 9.46259427932752
1.50352540456852 7.97569404332700 11.1553239292264
9.90303671097169 0.600181751156135 0.943182532377509
7.34079147006148 0.617002369384640 6.06041425424538
9.24601218180413 3.05791401950681 2.65910941672257
6.74735177569246 3.00994361665733 4.39900693657910
9.80086579444097 0.979176643499348 7.73677724363820
7.52364666032943 0.982623137156551 12.9893480562262
9.11194304730028 3.45641771416714 9.51778791941506
6.71041635864424 3.36310298224965 11.2444945031747
9.64753254380535 5.50089366962264 0.832951603513116
7.19352267180688 5.61191447467756 6.22681281273119
8.71445302907971 7.89259788887153 2.56758175080561
6.30745138990565 7.87786641827769 4.17261478567104
9.76779063533674 5.79084155392405 7.82596251123614
7.28338522779854 5.93593150821782 12.9181808943247
9.07623269307536 8.26536340484203 9.41980662423263
6.62375711083688 8.10518309617595 11.0051885071937
4.26064385302130 4.55333805848625 2.40672337649201
2.56546835348579 2.08363122976103 5.62079367743897
4.41876349160622 2.24585658152923 1.13231732362986
1.78224124211942 4.44337763448916 4.83056050087674
2.40952204356639 2.62797074777356 3.02958734932018
0.885393449709269 9.54788905109060 0.649075586037985
3.78138275667452 5.42994344963881 13.3698541133252
4.38677045473408 4.58299847733504 9.07019393455641
2.28915553674268 2.45877398999562 12.6432910491011
4.52798926835416 2.21917110498532 7.92018786795813
2.20174953269095 4.71380449366113 11.3633245298085
2.55083347558573 2.66176449190045 9.75269664986850
1.19248250190199 0.545766317640306 7.29564381112175
3.60111137672841 5.58042997781861 6.60958610824208
3.69336771997334 9.50208303766888 2.31790552639603
1.70141627886879 6.88703810532855 5.53200045143468
4.11695032646423 6.98164392381949 1.19363334272312
1.50172173548032 9.28662869437293 4.65139268772727
1.98834302017477 7.26563941237581 2.76964025119014
0.908317689798496 4.69842368748983 0.275569221543482
3.62139703720439 10.1263001638379 13.2816225027522
4.11743545660163 9.60063261203411 9.16979776891465
2.15073253134702 7.20745549942408 12.3895671877872
4.54655687783920 7.14875068642730 8.22381129270566
1.74732450186903 9.60538382938901 11.4707290862594
2.25796705789640 7.79541066522864 9.76115546251916
1.11086176768368 5.03781821748948 7.31157343013749
3.18644112227176 9.42939009618200 6.75236843402117
9.55018978150502 4.65933714659099 2.30703845458283
7.35279847556766 2.25361092854238 5.73607082736037
9.73795065491604 2.14907123211673 1.37551440207247
6.89828085418991 4.62620767449453 4.97329694641510
7.67121678529495 2.76299873776835 2.96466625837777
5.78138580170020 9.86702408724462 0.571615152688955
8.44429707398344 4.89183275810030 -0.132211362850332
9.40823947755296 5.06899275649243 9.28945559963551
7.43945800057062 2.48320699199892 12.3893968001231
9.54318487730192 2.51430196229355 8.22506138463577
6.73675674964159 4.83991800691021 11.8817807629518
7.48787891023901 3.20027910214422 9.77314509263337
5.80291750709329 9.96032721613949 7.13270537881485
8.62906021548288 5.37329799159788 6.85694847518828
8.87438234775085 9.37693717611472 1.95880019900382
6.89405605519340 7.20984304748862 5.62829551907813
9.41791896779347 7.02803099865969 1.26545155853597
6.41183379671793 9.47423522371991 4.41771303403583
7.16403531992224 7.33350752493428 2.78317139502054
6.03358296481433 5.31533860175758 0.678309988361344
9.20654581559325 0.888018295278549 13.1695038297714
9.01672636848988 9.73369923138076 8.84492857621279
7.30005893278222 7.33933968950797 12.2487885377024
9.64630682338665 7.36454287872851 8.14050760774985
6.63547983672858 9.63837725690859 11.6083622530757
7.50320173419654 7.85212650828993 9.65712828985686
6.09995101150722 5.39347705703087 7.35515261236926
8.44067024145782 9.94965677559123 6.34336213459401
5.13739470481252 2.43486380745606 3.98560909750331
5.11914145617570 2.71518407154334 10.9001003371333
4.49699757159385 7.51467077403763 4.10670018329145
4.97756044766172 7.49782697417262 10.8867827343815
6.694078274655500E-002 2.17368483785147 4.23069885978956
10.2172428017987 2.95407091541452 10.9848595455369
9.67072721547721 7.62013256547948 4.09234365489162
9.90463624938306 8.07758089955968 11.0173578085337
10.2211625640880 1.50442851476670 4.18693969610063
4.59280708324078 2.80744038285102 4.99936085680307
10.3768960988417 2.01520442477040 11.2302049642079
4.48296693350495 2.96888951867854 11.8743745949287
9.89980202929984 6.52914036857878 3.95359409551560
4.06599769111936 8.23602541977442 4.85701983288089
9.70238562052122 7.13159551285602 11.6002265462592
4.39469002174095 7.77786381053680 11.8472343476608
4.98031754890087 1.41441345116189 4.06883066252862
9.60556585699564 2.87179684649354 4.90376187010826
5.35408338672464 1.62074041337192 10.9507892948489
9.76406327642589 3.62882447580077 11.7644646849781
4.36935581923307 6.63165323987090 4.77037778061392
9.27779246925149 7.79142667791408 5.09498181281149
4.78447242561429 6.49235460522439 10.8801297382514
9.30766950713561 8.67270412969633 11.8706235561961
==================================================
Total energy (eV)
--------------------------------------------------
-809.744725220586
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.06880385583962 -1.16681128011709 -1.59814599561158
-0.814466202307620 -2.57823729117520 -0.430724465030184
-1.02347479605164 -0.293370862138524 -1.59843774069156
-0.256590529815162 -2.77188277097578 -0.204813036933332
-2.00874305957194 0.106179283485936 2.96021878516499
1.24958108640032 7.048207438335902E-002 1.54934016577555
0.604784393171253 0.903547961635659 0.441792393086525
2.42998230991285 -0.670086376219543 0.848966942536565
0.423147281102655 1.20911381700687 -1.15838199087191
1.44499131210472 -0.424181038948705 1.66480108838302
0.775392660066536 3.32333656939203 1.32661772015264
3.81000467296331 2.30368768393669 1.88643541247268
-1.34562261445437 -2.36161966919256 1.54002270384311
-2.08361325980355 1.56810426354808 -0.403723420909247
-2.56881780642666 3.16349352699264 1.26102822322936
-0.411678317242974 2.33594381454664 0.157304198665657
-0.285829789683101 0.991296310813362 -1.37324717627736
-0.180170982544959 0.747007159940554 0.412088096011185
1.25617830184175 0.425263893566276 -0.719222772363841
2.72687228250530 1.85066482758339 -0.605080188302502
1.95549030405188 1.05288195594695 -4.652519896404856E-002
1.30789765069014 1.54222887816329 1.34711924916559
0.469240895163493 -1.39101010979472 0.285631322895471
1.01198276176716 9.366654907848056E-002 -0.699427726867701
-0.499108096319711 -2.35524167950283 1.43580717811766
-1.57421888957747 1.74345526547669 -2.34795517379261
2.235819920014295E-002 -1.41828778159290 -1.61477061964477
-0.145368958796501 -2.52393037665159 0.139871257303175
2.61696015135702 0.295790949721116 2.26821595700154
1.23307554305887 -2.59950363687895 1.04904234004367
-0.546711790923426 -2.05771928614763 -0.425655638334302
0.520081346724636 0.766143826332643 9.406782414733871E-002
-0.589619157544725 7.098085466468042E-002 0.251215458061595
0.199839826360727 0.784668603457518 0.151952464726429
-0.422185384092008 0.285605935840156 2.35425025437020
0.257955869207156 1.15277426246688 0.111501075139234
2.53618682536431 0.551562093157890 -1.21719039805533
-1.20831826673400 5.267651259517776E-003 -1.73505423989363
2.76878350605183 -0.550780289022629 1.24415911805814
-0.574713257457341 0.959653610792475 -1.18591899499878
-0.301178192841716 1.371239728192530E-002 -1.74517268823720
-0.264374209268283 -0.196853751008621 0.824420863132754
-0.539072288489081 -2.042941107957170E-002 -0.121736015046349
-0.282084096829081 0.234440914113697 0.422452207692497
-1.39971634944276 -4.839477934937488E-002 0.620942032254891
-1.84623584474888 -1.55960804553647 -1.76424841300638
8.943716393111514E-002 -2.45658904391050 0.234537779694524
-0.372706042203883 1.92829657683336 -1.44603329107211
3.231292400843628E-002 -0.888215432167789 6.582489684974703E-002
-0.135307294205629 -1.02461418442509 -0.322611551237771
-1.06026105237217 0.474930013872937 0.982028747074785
-0.880249653607433 0.185990870660457 0.282220098230072
-0.720995756274992 0.670498306200569 -0.776095431046528
0.626876073181922 -0.617844310760192 -1.30950285874783
0.914816659063112 -1.84112112397354 0.860281017653799
-0.186260963461418 1.50569355963815 0.168030083941949
-0.430355790122926 -0.289146749076329 0.204439518516420
2.48616638657412 -1.01019334205384 -1.56565616190311
-1.80579824791353 -7.667440858784719E-002 1.00100957508609
-0.441092805028030 1.34549430583050 -1.55189633684055
-0.163787227922538 -0.271024064076946 -0.831460000862390
-0.356154994347753 -1.28604629024238 -0.318278536842971
-0.385663331273434 0.792514245441803 2.695343617618514E-002
-0.154537597351355 -1.58143217386250 -1.26672412042002
-1.01440966627769 0.595942254523942 1.81111733493392
-0.289840618177842 0.280216172442913 -0.176350910966142
0.435354808675020 0.980594478486313 -0.216819647698245
0.616059712240925 -0.655925300171264 -0.958414300932176
-6.023713908414439E-002 9.907970479795909E-002 0.441624577205487
-0.461912913429957 0.616135709050593 -0.456671734651157
-0.135333340731003 0.513095680637899 -0.871094081918200
1.20553149221753 0.635508713646275 0.608846281990247
3.25117936039788 -0.403208723803814 -2.50059911000112
-0.756547377181144 -0.732422855745075 -2.05911870170895
-0.727687564454355 -0.576442344362547 1.59127839306528
0.636462250196019 -1.19949810424945 -0.537502903956156
-0.500472564316599 0.849034397915161 0.734722235968141
1.35082396513728 1.51484553594356 1.61921460747518
-0.246784617022000 1.43205730382333 1.44490429721132
-1.18843375312620 -0.126892625146713 0.486145581973562
0.230812554953264 -0.536168468152896 1.57235560616802
0.602959260201592 1.24965543077193 0.312186961819817
0.947497736106022 0.973305830828183 0.366436209637252
0.167489556395813 0.713174416423775 0.576578747994289
-0.521802039530885 -1.45553798050291 -1.96791196762737
-0.635677641906524 0.127993980444256 0.165827609857473
1.97631148908431 -0.834143498359879 -0.151305610921374
-1.60692366869325 -9.696617008585381E-002 -0.904154035356572
-2.28639566367499 2.64470601414055 2.62210372115697
-2.53857828807486 -1.21148950713771 1.33515669371219
-2.566179592102874E-002 -0.150877716133088 0.745005589415041
-2.68508847591262 2.35478477738204 1.60922152786445
-0.107303681860151 1.20678790060070 -1.09765311260340
-2.13040474737639 6.58003134404658 -1.83914620492524
-1.57149814213631 -1.27918246712026 -1.12303028526905
-1.31577080000442 -5.747869558679183E-002 2.61231902191579
0.353901649842015 -1.31910874536079 -3.901934948412045E-002
0.689929513459560 -0.552928638819355 -1.87548834237489
-0.189574634684351 -4.86638121837301 1.35406476512053
0.923992467590643 -0.593207704921605 -1.86152179543504
-0.577953573639198 5.234800273368373E-002 0.328337597241192
0.232717740430256 7.364165868023756E-002 -0.781897255448930
0.241711860827804 -2.833353758368108E-002 -1.35830322653050
0.948359055642349 0.196795591823229 -1.15217939931843
0.172997983526715 -2.49419450208237 0.164541899280519
-1.22011988447059 0.690934631526369 1.97970680469115
-0.453741885629087 0.352419683149095 0.133038269622498
0.170732962508573 -1.04161917900849 0.227476264626918
-4.296181144675267E-002 -0.325966166314504 -0.973997032021568
-0.316329813086332 0.103159770602666 -6.950277365464158E-002
0.411625507256802 -3.29629647466515 -1.490577891439073E-003
1.44575556286029 -0.147568668348104 -1.92496225642386
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.99465880249247 14.0386551498593 -35.8495072909573
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.05058297153692 -7.30590165916455 16.0900524697524
**************************************************
Configuration num. 117
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.308891748446544E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1859293032149 0.379405884809432 -8.230719972892649E-002
-0.462338902541206 9.60890731343354 -0.213300216123390
0.337896017896937 0.550159120701442 13.5480320650613
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.65128400747319 0.578121305003288 1.08627798192268
2.36371212588832 0.480351244952937 6.16534660654947
4.04477152616913 2.87086833335504 2.64853530990122
1.74025988280406 2.88328323354790 4.45180924374913
4.79306369507701 0.636094084574375 7.89981647815423
2.53914341541800 0.901587722229566 12.9711770450485
4.14601691238496 2.96409428538387 9.34305431940189
1.75325139339028 3.11913604222767 11.1380053770264
4.45204976274071 5.36403168993300 0.991314227820564
2.00644299930557 5.43769743494978 6.08104504268150
3.47391978413117 7.72820821293404 2.44658255856793
1.17395472713044 7.71402762267514 4.17784955195726
4.61509383876399 5.60398343954850 7.81944946288989
2.35811969828643 5.58127250250846 12.7107762540396
3.90586612546684 7.95688219597699 9.41382345298846
1.43928507527699 8.03352676773539 11.1666047110909
9.89505259825152 0.562611295024306 0.926385378356911
7.34887947018320 0.635915140973789 6.08270813338179
9.26538095415147 3.05598795788823 2.71629831135459
6.86946815252949 3.05847795562363 4.35276770021432
9.84414564003308 0.957186538816833 7.71985644644111
7.55948427977877 0.980032072289170 13.0033739482613
9.07095572293725 3.48178048897016 9.54391152914701
6.77994970987863 3.34627361832689 11.2588841152890
9.62091206492684 5.42093167433926 0.823430620902966
7.21445856809904 5.61191857672477 6.24887492569157
8.68826723657804 7.87888644969121 2.53689193917587
6.31727792637558 7.83237177154789 4.21541014953444
9.80210516739586 5.81225028871962 7.83028528153776
7.29037006244249 5.95318273069393 12.8902497624071
9.07099814962981 8.23266849945282 9.37873950651060
6.58599394901128 8.10343561923146 10.9551183457615
4.27941042384617 4.50432212064890 2.36687909526813
2.56263917635147 2.03434742164856 5.58220105583659
4.36664645983392 2.26165928446253 1.23936004052179
1.84161597500411 4.47438654952509 4.87089021046364
2.46197213659664 2.61082285931608 2.95933661699161
0.903749659312036 9.59788701548002 0.600867911016207
3.85466441088777 5.51215252314906 13.3279918358431
4.33789084783893 4.60677221814271 9.03227470338821
2.29223425167949 2.41209525360859 12.4880602421194
4.59100393840785 2.22403595671646 7.95263733977133
2.21506995671103 4.73248818972771 11.3872936501587
2.53428841122015 2.66836901464389 9.76562361895859
1.28041889636364 0.440401502179183 7.38242293757818
3.55431939432377 5.55148377124112 6.59539425093663
3.75312122278291 9.37261869829301 2.33480732376424
1.74916556965716 6.95854606361229 5.49322626164040
4.05711217689978 6.94862268697041 1.20686879240061
1.50466833965050 9.26639125726919 4.63445541455862
1.95547619197420 7.25636917258081 2.81369719600972
0.912964471978674 4.79593404623255 0.300546606574426
3.58009577937634 10.1176349668664 13.2636632057414
4.07455010082526 9.59004067043674 9.16695985228450
2.17038903040573 7.17209304813627 12.3973101851567
4.58273016907377 7.14499942758245 8.22271766024512
1.63368179598732 9.60400726541633 11.4596070641281
2.26461723549377 7.83464680676476 9.67701847154612
1.05115394562829 5.00899209835598 7.35810135568294
3.20817384983869 9.48825254756617 6.73554017060789
9.59043576640965 4.69359494074340 2.35140010708895
7.38437858807278 2.23101147880114 5.74611018519931
9.77131763621807 2.18604266536652 1.43132632499741
6.90722065190119 4.67037589394199 4.91804917862696
7.70822487928061 2.70791257979933 3.01744362771612
5.75217256238630 9.82050689768026 0.543083278546348
8.45846968921920 4.96195400014864 -0.172003293926259
9.29376797190760 5.14142552749371 9.30996245559223
7.39181372460208 2.44387661646967 12.4632305691230
9.55622532924901 2.51288041825424 8.14109409400254
6.72037795664656 4.78127193065676 11.8552977304361
7.45220750689916 3.20854485756471 9.79561455287329
5.78637791519804 9.90069154789427 6.98060605268306
8.65375085036928 5.39869364397946 6.81962278975801
8.86580539088677 9.33018353690610 1.92628392300871
6.95407801169222 7.17675811393493 5.58508579809009
9.38478759773893 7.02530440935743 1.31141171626880
6.53317621679581 9.49246239373180 4.49694120287116
7.13907099112125 7.35083322727369 2.84117287793706
6.04480070164199 5.33869744904307 0.651538156305671
8.72870106546421 10.3512075814958 13.0363533479993
8.98292004846357 9.75431515314804 8.87291035968174
7.27844876955561 7.40584476329591 12.2318097097309
9.66811489682887 7.32434618145399 8.21504946008393
6.59938507598979 9.64036608931374 11.5547350310364
7.43989900865623 7.77224200583775 9.56929560453624
6.12893127646729 5.33251262490290 7.36258474552698
8.44522720882424 9.90126295759618 6.33655676355882
5.16564928605555 2.38853576044189 3.97640157391987
5.15089539951397 2.77362594433119 10.8819493163503
4.43291478288164 7.47902416078910 4.08840338837409
4.89345749525967 7.38605323966028 10.8852640172815
10.1755939765332 2.66011803369194 4.13818728909643
10.1536943386256 2.96740733699317 10.9540983725298
9.64404159710583 7.53555968161034 3.97763053426733
9.89303765810289 8.07993771028770 10.9483882824436
0.222882376013882 1.26329984620103 4.30538450545387
4.62929386303908 2.96439255308791 4.93585260748123
10.1346730617179 1.97436341614721 11.1232605050552
4.56317037671381 3.07629537900271 11.8530885085761
9.88638925702503 6.40405819440315 3.85233549287371
3.92563391376218 8.05799808226356 4.85086484788754
9.57213158009792 7.14361449970105 11.4364966751746
4.48034297073160 7.82414257835087 11.9079921485131
5.07816171823281 1.39649065621846 4.26455813944706
9.63046841603341 2.90958038713152 4.98043511413466
5.15759177974385 1.62598232727032 11.0480725925806
9.68133965164586 3.43025217833813 11.8780611338337
4.54043864437846 6.41982605282283 4.29873993709683
9.21402314780685 7.56777259604383 5.00727318200268
4.91385881666625 6.30157219907117 10.8052979565597
9.39678102011738 9.08028337237149 11.4826342897493
==================================================
Total energy (eV)
--------------------------------------------------
-810.284204846470
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.216764233816234 -0.173988348310876 1.96086452472681
9.771774031533949E-002 0.782919717732919 0.894144251559010
-0.231961818883959 2.56350841472505 1.45517630079563
-0.426230403853941 -0.145737222442934 -1.43995759182384
0.521607803015553 -2.32923798788672 -1.24523057917292
-0.100280514902252 -1.43982153385208 0.517621064204786
-0.626109461194877 2.45545419940643 1.45531357062546
-4.720027555269088E-002 0.849880183500585 -1.20489422396075
0.766303198380225 0.701588743671966 1.36914704511689
1.29890178919867 2.75092761984795 1.53473545768081
1.76753777287196 1.49571673487463 3.20984658164745
3.547903186604831E-002 -3.548527700315158E-002 0.727129740406357
-0.163979264427490 -0.210705651977594 -0.988918638532307
0.529020256316473 2.24594492306738 1.16403395950350
-0.936955539390272 0.728265659343741 2.49148799038383
2.62127420418499 -1.29191748141411 -1.15070450198997
0.551813114068523 2.44208252915686 0.719435031836889
1.24880785825563 0.649709265704190 -6.918425186815427E-002
0.740979453462764 1.53452157758049 -2.55482475521547
-1.42338902630916 0.246763768897670 2.15317924488695
0.875803143356159 0.357379224890272 0.358221314303338
-9.000514749286627E-002 -1.69348247820924 1.183493210857611E-002
0.963975110821503 -0.804280662193351 -2.10209399927215
-0.923864478198634 -1.68075105004062 -0.535819993988044
0.444765973480908 1.65344766067794 3.40823107039991
-2.13929232411906 1.37391905464061 -3.49753132970715
-0.670331853971845 -2.23919126725882 -1.02798225015932
-1.34044579506603 0.752628779839685 -0.270022303010173
-0.744290468004657 -1.33319306110876 2.46016735733866
0.154003918830159 -1.57521069150405 -0.359990657908611
-2.37065995867837 -0.324810842887591 -8.140491720951179E-002
-0.693488810833364 -0.164269992951692 -0.800972958859612
-0.371587570286575 8.076302717769311E-002 -0.130610919111600
-0.224764425841572 -0.754009133544578 0.900714535305191
1.12250924852708 -3.94358570568443 -2.67195080870662
-0.267132943568758 -2.12713946199129 -1.76578375462548
-0.305839832882140 0.429919209287083 1.29280823075799
-2.01542441190834 7.548597958227860E-002 -1.19445655307893
-0.449654593379592 -1.58741089302287 -0.951642311981521
-0.857613168300706 -1.12052185682875 0.354925541240686
0.612623632878226 -8.320069288264700E-003 0.919485268841658
-0.295527163042736 0.652782189864612 0.638044747103604
-1.06791115505839 -1.97429177088365 -1.21466110879264
0.996796926069797 0.125053264221305 -0.434832233063795
-2.09435132128134 0.135917010923320 2.330173577557879E-002
-0.428906530776521 -1.26574042276656 -0.134348708318293
7.692368647928513E-002 1.06382496551039 -2.64990446679517
-4.296751556273089E-002 -1.40943942401385 1.21102624675485
0.428144600225272 -0.791515507579376 -0.849301838408220
-0.482431061273731 -0.403001737060740 -1.06543574595296
-0.355219188789338 0.667458207117794 -0.311039311842192
-0.759300687741543 -0.826267875344066 0.337796658607422
3.111723165639207E-002 0.626459997473899 -1.05047616339675
1.01576655130269 0.284437760344562 -0.663222027271503
-0.650443647910402 0.925290401119864 -1.43845557594079
-0.305014722747602 0.821031503190970 -0.277385917126750
0.432028246121488 1.39136066680676 1.20928534532143
-0.176749959720626 -0.620818811267339 0.989340260981724
0.660741407109914 5.632657410832206E-002 -0.522344401654156
0.396740088657433 0.991401404015555 -0.766002322779015
-0.825060121462794 -1.52741810496059 -1.14246464355387
-0.360896960509129 0.825322726503392 -1.13702135700622
-0.251690748664895 -1.50746947181956 -1.28034998863817
0.387857932344297 -1.54813159869944 -0.667239945654256
6.555639443994345E-002 0.706667504192679 -0.319851387622836
0.468144039430159 0.345775552914594 -0.360551670518589
-0.335654458733852 -0.205176050234770 -0.939462670779577
0.921886562672928 -1.88258668222574 -1.13825371439097
0.455969539233990 1.54137726208896 -0.127602097813777
-0.754328267735408 1.56613424718208 1.23044703413355
0.849489270215454 3.56909255272150 1.06631313133426
2.32953261319612 0.191203286914208 -0.603179994217206
-0.957364234808022 0.159313664084713 1.42340784300412
0.781302330855848 -0.461618001267946 -1.02088065812907
-0.387187080069065 1.10677274427701 1.18932870115111
0.472054867872150 -1.60360816156885 0.818882138546620
-1.872057577075793E-002 -1.74927755295236 -1.28521409519662
0.104246823108017 -1.57530716730534 -0.997869251875037
2.460012303895355E-003 1.06389431485059 0.399639538322912
-0.781605132602772 -0.112147715885594 0.400435695059918
-0.134546457920338 0.341132586790440 0.118789901914244
0.842312947327693 0.710574877885140 -0.167785098790325
1.14656505592858 -1.01641791994636 1.00235698733599
0.797684825582493 1.46611078660493 -1.08025292137088
0.142107604882836 9.661051186604271E-002 -0.565911374620147
0.638363394526153 0.843172892378326 0.849487701188103
1.688397475655828E-002 -0.522269102057131 0.363338544597163
-0.328777898220507 0.419115250683341 5.547668475953081E-002
-0.691324233131150 4.15297422924954 2.88081539565536
-2.68331695343986 -2.56327159486121 1.98942202172588
1.80567017815648 -0.144587083750572 -1.63700283830169
-0.809794860750027 2.45627458936069 1.06228837505414
3.13163311836111 0.954328709344548 0.773355854124894
-0.319980086094235 4.80962769875819 0.305018836266716
0.966585402388078 -1.64129901074443 1.81927017640567
-1.69323708778728 1.82427258012826 1.63813959209631
-0.156461680851025 -2.14665639932121 -9.491318488241349E-002
0.919090533675487 -1.23629123299105 -1.95187437054018
-3.445979505899478E-002 -3.72603089323626 0.397747047964750
0.443359226195678 -0.180528571498355 -1.75659615936051
-0.457188664379257 1.27811167720738 -2.172428069272065E-002
1.408123260084396E-002 -0.184933184643675 0.607209416775656
5.048623908308400E-002 0.421545437628261 2.116064582639826E-002
0.465594097713489 -1.20922569417202 -1.81178423110552
1.214898028264733E-003 -2.24320929386919 0.397958783081162
-1.26369383186005 0.599269088755862 2.20160230700501
0.228589132715383 1.26213494199804 -0.266392366568540
0.384356763020483 -0.287768071649371 -0.607107484564102
-0.757463468635199 -0.577128377969160 0.565638657981478
-1.459492172094848E-002 0.436378154960230 -0.710676905940584
6.199833674759893E-002 -0.284644910997178 0.430369091957925
1.03308898815339 -2.61099590713740 -0.667857732987973
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.51323839937143 0.271562209496204 -4.20741593026246
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.05763087300092 -3.97628228256131 10.5776648759508
**************************************************
Configuration num. 118
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.502304615854832E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1842173548666 0.374393884674272 -7.468908579128777E-002
-0.462973175027374 9.61674625600800 -0.223042299407329
0.337710497454075 0.549857058059944 13.5405935728168
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.66784890749714 0.520578394951815 1.09561213601756
2.30579909102017 0.407979215192571 6.16217415198186
4.07992626810689 2.85395003270530 2.68442882278806
1.70433353278185 2.81891007396289 4.39947686310655
4.75646755470140 0.597157208601863 7.87820167139129
2.49759907977556 0.912426690049286 12.9785344390576
4.11726473821406 3.01486755269833 9.34796184943842
1.68876265818339 3.14690342906064 11.0725178975234
4.41244233785018 5.39276384238335 1.00884237016407
1.97623636201575 5.43894278976475 6.07056819651658
3.50737234097040 7.82103403014125 2.60447348035464
1.12430173633547 7.70246597142928 4.22913995240189
4.61745235239074 5.61672082842318 7.80142145799317
2.33735469733296 5.66279225281434 12.7618623472572
3.83201270684509 7.97713273514188 9.48879854332096
1.44620683046669 8.07839136605689 11.0482300682429
9.91304442542938 0.613383896377388 1.03710320252982
7.37973364268440 0.694426928499645 6.09934658960679
9.31008596440350 3.06901954047359 2.75323525826346
6.90752647801391 3.17239379617366 4.39440923873429
9.82922618332084 0.968310577914349 7.73574358648021
7.54716777345120 0.885451739083128 12.9680775933893
9.05847260023958 3.45588063148315 9.45514611135930
6.75638795054729 3.25233679908251 11.2694761629217
9.56315618861900 5.37941675544520 0.932932269073413
7.16640366097392 5.64983846816354 6.14086071523303
8.66860234388356 7.75824385238201 2.44998105529762
6.29857071355118 7.81417520233307 4.19684360913301
9.77095431940436 5.75364546787807 7.92205833522749
7.27310629723927 5.90645225667328 12.8503438267976
8.92077744122963 8.25970784015955 9.33212163931332
6.58658092298148 8.11065401770057 10.9876087530475
4.28519149541560 4.47211203776649 2.34932391170489
2.54594594227796 1.88271464394036 5.51808053197533
4.38502550928680 2.02535048685298 1.30143252079899
1.85956421479796 4.41538716650092 4.72163164045479
2.42041814526842 2.63773823180514 2.94597415963164
0.761692255379243 9.64336248874889 0.455359956458505
3.86579170711073 5.47030248381063 13.1990935865348
4.14165848019078 4.58403957009134 8.96871959339906
2.32915787995849 2.36155275810669 12.3880170942649
4.52906904114906 2.21144829878773 7.99683730312029
2.06020142821411 4.68542849816461 11.3943483133022
2.53558687214014 2.65631639393531 9.71774632865717
1.19972755887172 0.354290565801561 7.38590464055047
3.54501244703807 5.41904552563762 6.58840803495759
3.87661021513795 9.38197655141725 2.17442282622769
1.78220482309958 6.93130040842911 5.53528148666856
3.98733319878549 6.87680919781896 1.31646759455668
1.42357402341737 9.27959508716375 4.55113391718321
1.94893252732160 7.38225052047892 2.87032417332001
0.857439684476790 4.85205645666394 0.321862269282113
3.58939778436942 10.2169863361742 13.1624951630798
4.26422670949790 9.63917969419927 9.23985621609992
2.15389763264381 7.25588380618307 12.3410365822981
4.53846372277943 7.22335416077985 8.20574275288474
1.71294063613121 9.60885174734496 11.4324664738321
2.22231452544547 7.72127472837214 9.63685227439602
1.10597104531862 4.94256284210970 7.42127887353843
3.19616105713763 9.55688038268832 6.62517504145243
9.47538046033297 4.70133949177224 2.39513485435166
7.41714634499141 2.29672083911570 5.67455513301590
9.79064911768493 2.11766616379945 1.53703091510847
6.92277098904450 4.74984814725372 4.80182466538870
7.76894234472562 2.72287189734008 3.08806508061016
5.74344435083725 9.84142777430954 0.450022143482583
8.87689343443664 5.54034139225618 13.1546399182996
9.29299995273487 5.02884209762023 9.25895501734271
7.42635633232964 2.53775864638500 12.6111141884333
9.39012045516063 2.63432697172709 8.04403690269824
6.62963474347844 4.95161097707394 11.7489768177596
7.42787758796429 3.19188134918425 9.72889758677209
5.69551950044340 9.92564552725175 6.95094786196802
8.68952008658505 5.52397859502905 6.69935379859466
8.82825504671460 9.30397579860575 1.98632241837183
6.98332722698438 7.12972961695827 5.50135153429784
9.25318405288238 6.83162779167871 1.26768167166308
6.61580229519808 9.32087816241880 4.55745929472528
7.13470856623699 7.46204617986309 2.83721857068925
6.05280318415929 5.34303711178623 0.672430548431240
8.67062313069871 10.2001960969612 13.1810946662253
9.05019739471342 9.86135364119290 8.92114588815359
7.33889493122807 7.47307112428896 12.2826690654343
9.76811945853070 7.41650118165415 8.12053333909421
6.71300982864638 9.74257780716667 11.3911218323809
7.37899554950769 7.78599975052500 9.54426833504382
6.09894244761342 5.12453532066091 7.29281987473555
8.39938615832939 9.96673165239473 6.31148401507571
5.16587534331703 2.39194153087286 4.21069787433656
5.04826328237967 2.79700875001687 10.9142900885347
4.49947967723139 7.38710780322180 3.96901380998683
4.82796759902861 7.45263147164198 10.8718277511290
2.048614424943955E-002 2.26667722071676 4.42739767954253
10.1333150116623 3.00745470637588 10.8853528343409
9.68194834213594 7.44819993701177 4.02082093985054
9.75717232523203 8.14974388542578 10.9693774513843
9.82902838229820 1.54931895748333 4.36172116935897
4.36609026392854 2.60938863237131 5.11052189411385
0.297694174641666 1.59983302342748 10.7937218441916
4.37455516761982 3.49295628687153 11.5193531899653
9.74935863091469 6.32211125639499 4.05379628490829
4.19960167528649 7.73492153011433 5.08378852664030
9.58433668094694 7.18700906490436 11.4854990905173
4.35663159813557 7.43670159659582 11.9500996686322
5.30146481069115 1.34366330950128 4.13057447306164
9.78193873068213 3.17788213137771 5.22882561785248
4.71583578369352 1.76645985407613 11.3888998029538
9.58796096320303 3.00991503572174 11.8232538318754
4.40562655187644 6.22090497785142 4.04215930877875
9.14542780954902 7.91073917284266 4.86134470402315
5.15991169944837 6.33664228289037 10.7998151914012
9.14503265454760 8.85862659973415 11.6087794614970
==================================================
Total energy (eV)
--------------------------------------------------
-810.890023350399
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.884402591835130 -1.42227424716018 -3.72277396579667
-1.00022219915044 1.26632424046420 -0.285804976166712
-0.217894799729909 0.678337114293199 0.930688877744035
1.72352900337363 -0.975576296500080 0.730775426429759
-0.170132827543662 0.190308132589914 1.00548864602408
1.91359753993371 -1.36184786422329 -1.77441841125449
-0.550721549633085 2.342292740885986E-002 0.779980490074386
1.08942057647071 -0.313907818822638 -0.171452338186906
1.45346995963454 -1.47327305399755 -0.799658418693943
1.54460299589936 -1.60130655762623 0.613089052700658
2.938879405696915E-002 -2.057016810758971E-002 -1.89629312732895
1.05415892202419 -0.235457101207087 0.567244831780667
-0.936087022414467 -0.433048134004726 -0.382733171863705
-1.48047722301390 0.279705292866605 -2.27803116598231
1.26421758002152 1.53301739107055 -0.745625161302118
-1.18166766612731 -1.13210721323470 1.40042956283753
-3.73452120374449 -1.85334240524367 -0.539821384587868
-2.82768941657289 -4.120860868675388E-002 -1.35683357424738
0.683141898668718 0.779453116717337 1.17137280050918
-2.65979710407189 -1.25432708477765 0.521883258940404
-0.497708415328441 2.01172090570511 6.823636381571643E-002
1.73954015260210 2.15054357945731 0.536635815702813
-0.571979741744885 -2.32264995192693 3.558301783813371E-002
-0.772148424962887 1.91616001597342 0.130445455909019
0.529847671356247 -2.58075573639944 -3.58816421328551
1.029924947134284E-002 -0.267407193267474 0.185697450261597
1.15864406290739 0.518708673195351 1.54085369972296
-0.638659896638972 -1.06231669245253 -0.927278457099867
0.768163770406450 2.07651101666887 -2.39703689700329
1.50535931555144 0.768775008864871 0.637442986069390
2.07802404342259 -0.309098720368876 -0.344571798084701
-1.13872424525935 0.705839289695654 -0.240351676309209
-0.407602661984546 -0.558412531130619 -0.342050022625987
-0.494354124065943 1.38732579103951 0.278211868642802
-0.160934061213723 3.38460548112763 0.742913851952602
-0.321060283638241 0.861526090745357 1.84740605102347
1.24362151903200 -0.106788426102703 -0.237795322124468
0.400720885657035 -0.721091599686662 0.468384370024451
1.14809585783917 -0.407954306484733 1.66949530328726
0.558671589448631 1.53498633483349 -0.148190008646600
-0.486427927358239 1.55853149194271 0.151071454647253
5.318269860800848E-002 -0.582182799129989 -0.197393348010384
0.215412297399479 1.92823705229764 1.33923706357259
-0.596855455609297 0.287024594420115 0.541777294026024
-0.543666889396651 0.357435640637801 -0.550840161829854
-0.416909102296468 -0.254108853892002 -0.602788288979098
-1.42347584896859 -2.49615127508973 2.97335469634810
-0.466120216867396 0.421859325756977 7.954349713223825E-002
-0.692077500309078 1.89067551664667 0.654316755139589
-0.493300966926941 -0.753210696815291 0.369716658291460
0.609719389421730 0.503003535314059 -0.847651688685986
-0.136504882023438 -0.698924276675470 0.978206292829892
-0.330299926194128 -8.860070256123154E-002 0.108066267471960
-1.06181024169338 -1.49811676765457 -1.64779336963347
-0.419934030512681 -0.569078420841534 -0.956802509501403
-0.292810701228808 -1.09074847610732 -0.222183556519246
0.113996247216728 0.826735144634069 0.317699325048257
5.334960750688292E-002 0.175123982085105 5.653785895766068E-002
-1.09814432359763 0.654213242323611 -0.684574687606413
0.926159227333488 -0.549305710832347 0.678756030688421
-0.152654793319000 -2.45201156165323 -6.266193570013889E-002
0.312572121179180 -1.13857510531202 0.854086632529231
-0.174695190267810 1.35132879765155 -0.319518546335952
0.440324312736803 -0.947862497148934 -0.550743661256255
-0.829670058195117 0.574566479537691 -0.412993916332696
-2.247187713149965E-003 -0.756838526776752 0.356686514422324
-0.148529787629926 -0.319497141604801 1.66096571063019
0.291568668520566 0.999949756367500 -0.134215912619365
0.177134712700239 -0.369063159388949 -1.24187073799054
0.944845894890370 -1.79738345007834 -0.164379563523377
0.515978851862402 -2.37491387761581 -1.30451525443870
1.31875862979470 0.154745053743871 1.50319691571613
2.41299664035657 0.389034794910813 -0.915911315225049
-9.311250724945778E-002 -0.463884660959303 8.678789256954639E-002
0.844534480368437 0.217740227649211 0.946800478273527
-0.282456067059726 -0.779493939311088 1.34717555333424
-0.887656819912971 4.04509092486165 0.268494481300417
0.113821149160783 3.31077500559328 0.787015054798823
-0.573234267455313 -0.382947779034033 -0.442067080395552
-1.12163008739790 -7.612950833849251E-002 -1.745939688856940E-002
7.043549799024643E-002 1.55841299040799 -0.146825477899503
-0.210572495122177 -0.641149967930955 -7.245047840929481E-002
-0.377844431307339 -1.23706514587343 0.303728430555537
-1.05846284498529 -0.412552963493513 1.20696461492469
-0.329746121021835 -1.19830062714197 -1.05416761447611
-0.799966943251125 0.323376447430027 0.482678443334660
0.342158867101389 1.22848181784335 -0.390554819795310
1.77102729054580 3.143341189968147E-002 1.47993798318492
-2.35258753101779 2.97283545543635 -2.219938865959313E-002
-2.28021173195214 -1.53279672589734 1.70589551784888
1.47771633827992 -1.58736562590674 4.75069646263385
1.43316488631977 -1.78294836597281 3.12125823661355
-2.16460312210678 -0.655292886539701 -0.861427901874799
0.369608305941388 -0.622512117523480 -0.826299323905683
-1.84732554509168 -0.423682511709738 -1.19387918880252
0.486678985815470 -3.328075916298578E-002 0.172509305500576
1.19735765371131 1.25158472618331 0.406904561251446
2.37363147485384 -0.450027359663441 -1.71180113421917
-0.661408642512639 -0.579737427282416 2.850693757537654E-002
0.929627712303982 -0.416167958447116 -0.215445687601051
-0.163534821336410 0.906265047227995 0.435184377318127
-5.935825623598036E-002 -0.537910690839717 -2.30492385098744
0.113720901586527 5.105277224010377E-003 -0.435844021846016
0.813578886581258 0.588478884911089 -1.96478683189577
0.185075682307286 -1.37894786366717 0.137589517162099
-0.286428445537470 -0.224629464878647 -0.327882143013733
0.920625520611972 1.65256706435216 -1.03262212017748
1.420836855051255E-002 0.208081240537654 0.420516948963537
0.253199814974493 1.67969713889746 -6.119524318077309E-002
-0.198643922206212 -0.515644015673795 0.150274278962878
-0.851486582375118 1.29972596432906 -0.285758207117030
1.27017148615581 -0.270614795720239 -0.392610151125028
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.7436805886990 1.73137061256946 -28.5239191187047
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.2556341394378 -10.5995284598522 2.61386931479854
**************************************************
Configuration num. 119
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.502304615854832E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2015477628212 0.385268250133952 -7.074176725009104E-002
-0.463640155799321 9.61952083357012 -0.242957816303436
0.337583974756940 0.549651054993582 13.5355206111160
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.70990022231662 0.520825181656576 1.04329662843844
2.19265708327764 0.474916762703032 6.15767068539584
4.06847557033035 2.93676331231206 2.81299438312421
1.71831061889787 2.79775473577686 4.40734700170832
4.72964715049344 0.563100906698445 7.85527165903531
2.53789232035672 0.945408747944961 12.9596075139524
4.12992827454278 2.99618433561830 9.31429917182857
1.67886075471092 3.17061303399487 11.0704510241054
4.50375238424435 5.39576663301302 0.981464785907908
2.01469361260995 5.33560621180382 6.08517236050601
3.56916299612037 7.84753527710237 2.62435209216610
1.15433311186997 7.58732100859042 4.18297074375917
4.57650685089538 5.53064158550517 7.73927972062567
2.31163137523185 5.69906833679043 12.7173628848061
3.87255919338093 7.91773100313512 9.53940806316155
1.40451803636716 8.05033953769551 11.0426155982623
9.76671950344692 0.569952722003719 1.06757703919301
7.36818339598851 0.673108278862800 6.08018371902845
9.32512191885502 3.09112145134787 2.87617020685408
6.79298670466147 3.14481094979756 4.37202229942683
9.83042071540940 1.09858043467233 7.79482559741716
7.61490727144170 1.00443331484293 12.8778580182618
9.10625718539671 3.38411770901649 9.39585914060826
6.60404637409092 3.24946955840599 11.1840932996176
9.57995023867114 5.31552118884877 0.825699176030639
7.16747724248423 5.65014880058565 6.12797308955544
8.72637164475682 7.78782041193189 2.47026652990033
6.27740116994856 7.79712499418567 4.09902197886769
9.78408622050876 5.84526720370158 7.72552442389999
7.28654202546336 5.84106579815322 12.8453574175415
8.93866164918907 8.36521390312939 9.35453310607364
6.62654257839139 8.12676475365457 11.0067833273681
4.23209637048800 4.49808639785492 2.36310858313926
2.52891594098102 1.97393275602491 5.58004769502151
4.51466812959018 2.15159994566307 1.36823237949451
1.71133551470608 4.38681812986815 4.80672528880498
2.47047962439603 2.66110480727383 2.92672190202763
0.632615256778434 9.53944764766385 0.368493963117903
3.86356043658722 5.36860884471394 13.3146398492955
4.03230511374051 4.61588058448687 8.94318921907650
2.41653094635926 2.44914389154282 12.4730683518903
4.54343731358231 2.21686293111782 8.01404895104736
1.91352910676372 4.66655482509185 11.4529920979558
2.51465625476067 2.67141276626906 9.73986095191872
1.14412209678378 0.554865433691664 7.34962275980955
3.46288139322622 5.22631332861890 6.60075261386110
3.82017740908037 9.39840877319953 2.23598904659366
1.90558616310487 6.95047897188448 5.62194670824322
4.01062224844272 6.88216177327384 1.40510405787572
1.30259512405165 9.27121774238211 4.48693247393249
2.00442406905937 7.49304332190552 2.80755853574341
0.823086865472970 4.76416129184322 0.253236427707938
3.60755243722129 10.2182831360675 13.1479615294618
4.31902127349936 9.53658640765975 9.11025255566571
2.09473978323320 7.25052458073802 12.3137593106428
4.41919599043606 7.06064815191273 8.30558604854264
1.89040377647887 9.59297297869417 11.4019017380371
2.31475526096363 7.61114227128464 9.71742424602462
1.01309043258637 4.86429433089828 7.21843305301154
3.12386991628005 9.55506769305503 6.62956846473861
9.44690733285858 4.54786103902440 2.21846638598270
7.46425003042723 2.18975465448553 5.59877470500669
9.76550673622817 2.10025224509166 1.59463171194694
7.05026834616104 4.74990425068081 4.74212967001558
7.74683601273787 2.83315899934716 3.13462500240112
5.72466759610091 9.75107928132381 0.310068224436156
8.80827173500499 5.54018377955501 13.1500006541033
9.40467652663847 5.00072473221796 9.08264524847387
7.47981437284161 2.55715948856035 12.4564459500873
9.31552402217025 2.64273140815813 7.97796178323159
6.52556809580760 4.81893144078867 11.6757420881767
7.52004211164762 3.14370101328997 9.85332409710575
5.76557652025627 10.0884016913416 6.99928752979432
8.66758846449819 5.57140793985011 6.62074936223097
8.94149739455071 9.26392193638329 2.05913967307419
6.89923381303991 7.20386210762198 5.62514968255338
9.23932926263669 6.92153432714769 1.14365992278080
6.46558670991662 9.37603281567586 4.53318953358229
7.12888776856459 7.46958858776434 2.72379976231934
6.04596596583440 5.23657292873422 0.634313729423935
8.55834172342475 10.2733583006721 13.2300213028419
9.17345393719235 9.91408545883536 8.97111474930749
7.19618378004420 7.38603685917103 12.3632005450804
9.75007324568511 7.42389398947209 8.20861485367238
6.76638409075113 9.73276197393484 11.2006156802422
7.33377155966048 7.82432541856589 9.57669462047710
6.10545115441533 5.10533634539825 7.20381613618411
8.47628989998864 9.96538590702064 6.40291328731489
5.10971857696583 2.58505487516781 4.19863668811985
4.89840794045385 2.77154879449242 11.0206907086473
4.58563197435429 7.29288907188099 4.03608907349162
4.92265348766414 7.49149397185829 10.9826214143144
10.1723122740263 2.67877959707217 4.34301928617580
10.1578307558199 2.98991742196870 10.8442969877920
9.60537125305569 7.30833268002071 4.02753311071451
9.81998749268250 8.13089290639756 10.9401549123939
0.107407957300914 1.12660466992028 4.56006715032410
4.73626402069755 3.15497457151764 5.05637748809802
10.2423028819610 1.92929786349846 10.8349191277523
4.37699992319083 3.58733777392314 11.5270765852658
9.43051070512850 6.20920656864757 4.13539871907069
4.20032617881340 7.43003261123652 5.18827004738620
9.77263352842431 7.14663236942592 11.2134273776040
4.41590458217681 7.92458195152416 11.9113870119063
5.22288735382963 1.46730308733877 4.43527034547531
9.59867049529433 3.25417644578127 5.07738655355088
4.48102645172952 1.88139350018016 11.4765084887094
9.68623244949959 3.26605240532055 11.7461585864591
4.72636410722893 6.24923675343208 3.92604472888547
9.13096162299323 8.00050223147894 4.68130268901774
4.93289759647511 6.38282143902843 11.1772636460194
9.39155544067002 8.54058279589315 11.7910099658631
==================================================
Total energy (eV)
--------------------------------------------------
-811.547304164949
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.492013502249717 1.60234799410577 1.58796230787139
1.57030201216100 -0.357529126931063 -1.61267850333157
0.397026892207040 0.277291824501706 -4.10915335030042
7.489610243907355E-002 0.546956687446720 -0.144096850533962
0.885523035623053 0.561583320667962 -3.238032723225516E-002
-1.02554362633800 -1.98226864333811 0.458356515213564
-2.48720387339799 1.68098375159540 2.58361835888151
1.19108252828715 -2.83422288566403 0.310427238597789
-2.18501980134400 -1.08064821214851 1.84665189086234
-1.26434966033219 1.82673664898577 -2.34157786556469
0.690471676568810 -0.670886855100545 -2.779468496085541E-002
0.233075224240513 0.316318820158323 2.23315884316761
0.104888722453594 0.314517685097044 0.238497982625749
0.609298456437676 -1.41208047454672 5.734237445230558E-002
2.19836615087297 1.74559908682955 7.985123141922480E-002
1.64622998706507 1.06262604658422 0.603323291637191
1.46015046966775 0.969346013657315 -0.463865071206619
0.365233590907425 -1.21881114496502 0.290714396573205
-1.04930242589154 -2.15407821337526 -2.97844578105583
1.54310069399082 4.190631609621454E-002 1.26111385725402
-0.917058900741665 -0.804022409516381 -0.771995647878013
-2.99037814360129 -0.657770065641307 -1.21738819050416
-0.922337221662585 2.31613400185964 1.18856728885626
1.58891347737737 0.607392664348243 1.61036135547386
-1.15620448918447 2.36591847890288 -0.861043386613952
-0.772408709496838 1.23062601104583 -2.33278850278031
0.195241941090291 -3.65660126997672 -0.425612261793252
1.80100266246188 0.617971164314883 2.38243469950616
0.389875773206589 -4.646842686343786E-002 1.77265944571733
-1.81789598523583 -0.894345928841910 -1.93347769547877
-3.623114585962118E-002 -2.14356939612959 -0.218504365320171
-1.20154336203842 -0.376333350919381 0.402020195262830
0.336735772483786 0.778969574292553 -0.384617220361583
-0.210689983289216 -4.188213532258728E-002 1.645373767821554E-002
0.285331398201821 -1.31083497636945 0.760692313369151
0.556689622462859 0.231887475923258 -0.342556932717436
-0.929310353309424 -0.396047363032954 1.66589976992731
0.577551151703233 0.379726554451378 -1.08872034255082
-1.52518111541691 0.753704343805713 -0.769942438471784
1.17435979348695 -1.17439048185926 0.898354212125184
-1.25345907780300 1.03372788204111 -1.00668502464846
0.229238635187556 -1.61923556781825 -1.10414178634902
0.925114970193911 3.62745515758945 0.731116398632887
0.338260641539953 0.179421186621287 -0.157059122395754
-0.487623724197389 0.114978591992235 0.634039311728300
3.39876976762755 -0.294056137983324 0.178238983840912
0.453778024793390 0.439105133358899 -0.798656759022336
-1.31126899231274 -0.569987445047781 -1.56224183806034
0.739738582039796 -8.881382361703823E-002 -1.35637032041519
-0.220940060716318 -0.650258743561100 1.91581177283524
-0.931282015414454 -0.451560545639169 0.289334633525138
0.548704445958203 -0.233665193055413 0.550404827584861
-0.630879486752041 -2.745983639338283E-003 8.099903659370233E-002
-1.31232666177504 -1.41176135496786 3.494715717299676E-002
0.114563794586679 -0.778452984482055 -3.297537705859570E-003
0.768094983382753 -1.27091781428680 -2.05459151566426
-0.933101958216022 -0.226816244653461 -0.442530393878185
-1.86159449548560 0.314220948421095 0.344392231167643
-1.97408999132165 0.797011514221811 1.65005164578566
-0.165119856798122 0.169788008491581 -0.277065164690395
0.257084325696701 0.647287152906146 0.378140286748489
-0.770107121169036 1.70039976709375 -0.465050455992322
-0.582481374524338 0.296562256500605 4.067420604425407E-002
-0.394914111952655 -0.858962098715652 0.402770623441510
-0.226864651430975 -9.229149251133990E-002 -1.28041790757423
0.921783516021952 -8.956441815198557E-002 -0.478136438513319
1.72169720091248 -1.19512020899026 0.882991910724634
-0.187390259329482 -0.606633650545429 -0.123298388926349
-0.441356952208501 9.523075073705237E-002 -0.679751313478892
0.780624877755387 -1.13608110948742 -0.250383051019549
1.56978096948027 1.71270182979694 1.29716114443961
0.697927612993492 2.644558571105686E-003 -0.894891110533564
0.608574093948012 -0.372943781078672 -0.539565607546714
0.593197631033332 -0.387692689986638 -0.141279032440230
0.310908778127597 2.06339873652887 0.857798405299612
-0.424025998176384 -0.892092788622251 -1.14283263357233
0.108080952676224 -0.813481007215998 0.491224560619624
0.486621961967742 0.790693738744482 -3.001098082295665E-002
-0.438379935944744 0.109746095295339 0.793393484525501
0.369076563186308 -0.203500396937877 0.323230798663439
1.74473769689299 0.165785595291977 -8.587586097608702E-002
-0.144723496753268 0.832777434745288 -0.611707986161441
0.608425053948834 0.379613116123294 -0.789809650902721
-0.578849037951970 0.177028293887990 0.106695020045560
0.805850503489493 1.52863962779566 2.34270843626235
2.21110311341102 0.341466163810923 -0.986277570975129
-1.79315345803275 0.475325532965113 1.12821486062764
-1.75558130443400 8.103524114243546E-002 -0.356380482290103
0.272661597320464 -1.28431193359934 1.21382983600700
-0.565860688750663 9.677403819139779E-002 -1.36274291354869
-1.47346372047810 1.19706427476836 2.85938297127439
-1.53933761568419 7.250828425224802E-002 1.28257729469910
1.77369766263944 -1.77373534055371 0.797222372301466
0.835431194083859 0.186862840095453 -1.22866471069622
1.32011470046915 0.152549517236855 -1.79763642669958
1.12399083546788 1.17626093465911 -2.08983234548714
-1.12498408918537 2.05405872079604 -0.211184393598049
-0.618350459372503 -0.372599329293248 0.523970162826228
8.546444340152183E-002 -1.40303739230528 0.239936591927706
-1.571918982006440E-003 0.256854561601400 0.289790727986083
0.251950306479571 0.919805362299731 0.485551604041245
0.660895616596883 -8.937444618215291E-003 -2.81550727888886
-0.183092207087124 -3.35450115020968 0.335003714054824
0.592939619010936 -0.291199794978777 -0.835525472435529
-0.599307415712459 1.31962339997109 -0.197576907892863
0.303498937979094 -0.495560524309411 0.747284911669670
0.483814080692450 -0.481286025043670 -0.175697397530894
-0.990900633867765 0.462930352830435 1.24209209569859
-0.321199701679567 -1.72031303004913 -0.235615273871529
-0.806908271407624 9.850724401255181E-002 1.59768791293189
1.974504371783506E-002 0.755850153060622 -0.415398278788189
-0.868504049077955 1.60742168354663 1.71837668742118
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.3588649936713 -7.91198400308490 -18.0093053655196
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.91877967461111 -7.29249568056161 -3.78931608549762
**************************************************
Configuration num. 120
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.502304615854832E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2235302901959 0.395894238042538 -7.687608946551300E-002
-0.464522771956982 9.61924251684929 -0.276297336308833
0.337510624010578 0.549531625997722 13.5325795931368
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.73975465160216 0.540479837200696 1.03148723748253
2.28950964058462 0.534038817196108 6.15037927197861
4.15407845329038 2.94190636899826 2.69724401223488
1.70287052226597 2.83886979185105 4.47228198852389
4.75933503598290 0.520180219861276 7.79085870567704
2.49979878010590 0.944323494611342 12.9082956219029
4.00116205214404 2.98884250378137 9.27931345815906
1.67737886147860 3.10517830888767 11.1447206641963
4.48728760013996 5.32351560023933 0.975598049586791
2.05764741992926 5.46834433597164 5.90391702363172
3.59796663661529 7.76074434697451 2.53114537198755
1.14032998890988 7.63949485053488 4.26837586863254
4.53054833320032 5.50867289570682 7.70732391646452
2.33738711422096 5.62786648911679 12.7132007461149
3.92262121820658 7.97336778490010 9.52220108035750
1.47073679036636 8.08440856677667 10.9888674138059
9.77435518379386 0.534267736883247 0.974948166780687
7.40244735003620 0.688408486115212 6.04887000644691
9.32225180452169 3.09026467303946 2.76889682880836
6.83330322537970 3.07763912445722 4.41613195587972
9.82732478761025 1.14301422535417 7.78415361368709
7.55043332444749 1.09767087694854 12.7942947508700
9.10429405837474 3.48496045356320 9.40562867560797
6.57967165582864 3.37291873792581 11.1180912721879
9.59841743172047 5.37185758457133 0.710307074924948
7.07771979190166 5.66017954858836 5.97955908428819
8.74225693391885 7.73065532995037 2.45958069265267
6.31682504262194 7.85181185800842 4.07929196970604
9.74061054248065 5.86665024828953 7.73184618210033
7.24238445050023 5.84582208301906 12.7863803375572
9.00939671370923 8.29619849891479 9.35302053539598
6.62650713384733 8.11701222553216 10.8890684953700
4.13521138582223 4.51602329125890 2.33909437478303
2.52790226638247 2.03795467898046 5.67266690240167
4.69308221973014 2.06122991137165 1.41595742714988
1.65277076954906 4.49899074608969 4.66774302983259
2.55517741940970 2.66314110970849 3.06792297215891
0.587001409572927 9.57826797669510 0.191628734477316
3.82881304295398 5.35272142898643 13.3353665621870
4.15467302832467 4.62104707425679 8.99467160964788
2.44391669842060 2.51743348527140 12.4712422352858
4.57404380326927 2.14179533229504 8.01006933165199
2.06389071827927 4.74513218574120 11.3789410117915
2.56758714628061 2.46390361937082 9.84032463426395
1.10880574481473 0.740336176781086 7.28480247445788
3.50291926835516 5.13875791964494 6.52583915897261
3.94444230724653 9.32130825014330 2.12821615892950
1.79703636040878 6.99935381044658 5.54306233400434
4.14373948267344 6.91852562762052 1.24325076155689
1.17925839507100 9.24652695858875 4.64090477757764
2.01633295056150 7.42371601898086 2.80638260517170
0.848518189817579 4.62496618696532 0.244388089840835
3.57615381238808 10.2112784641204 13.1306369087041
4.13392363731564 9.43202092623416 8.91138984652517
1.96753943895603 7.13040077273898 12.2396806998674
4.36445462281219 6.99512935876156 8.24128547763120
1.77256261836052 9.62808744218969 11.3956661845713
2.27707298818818 7.59367477464729 9.71862871221427
0.869059098559050 4.99176939200116 7.16766691158525
3.11180350769074 9.48892010020191 6.56238147786702
9.65265573489408 4.58184097605050 2.18199589668091
7.41961276958472 2.29293763686373 5.69353238429952
9.73781154394214 2.01500525866371 1.62689515483482
6.94766477315659 4.66079741338345 4.68894089185817
7.69503419614136 2.92205634330712 3.03649715370872
5.76135285750733 9.78587699091702 0.216620525539844
8.81868106402743 5.36701785306551 13.1003469445809
9.43127950530048 4.98335703248475 9.00305597782608
7.52089684405176 2.61594937644379 12.2526944980105
9.31074292692048 2.64380412730693 7.95960093664882
6.62591003432120 4.84341781329295 11.7349475689095
7.56792996285352 3.08011296005327 9.82685518298011
5.83340045874411 10.1036069092520 6.98035748946616
8.63557324659807 5.62212930372402 6.51700965972632
9.01606082748807 9.30301999452228 2.09506372553855
6.77519175637076 7.23835826398274 5.54858585827401
9.26866271458694 6.88753181555478 1.20001550919058
6.33489272379330 9.43877755399492 4.61865640421912
7.04654606705842 7.49574544943007 2.67970875456837
6.04031002133612 5.12360806920407 0.658904813217457
8.61498128006613 10.3144707709529 13.0902578256838
9.21649441718445 9.93281294414701 8.94707791429933
7.15418882784396 7.37412406174259 12.3139575918073
9.75760851877799 7.45389966215122 8.21325860815574
6.80655694595573 9.73388017970396 11.2946795329658
7.41320619588999 7.87934523132017 9.46547688929164
6.01861057386200 5.21873272370807 7.20719287560136
8.38680012866531 9.94824414892076 6.45572457446013
5.08235027474055 2.61196270872458 4.30205934311246
4.85707498008384 2.86237355895623 10.8890323113435
4.51991424620769 7.29053126575238 4.00721274657120
4.81016072077479 7.63275264321411 11.0878699877178
10.2275148068257 2.67189988309097 4.36701462583112
10.1868119230096 2.94289311665480 10.8228535556625
9.58174570389566 7.37570543933263 4.06538086811278
9.93166234885564 8.16230258590799 11.0049459902101
10.1285440920891 1.56092940928355 4.32662954420268
4.62577971955243 3.55621026977025 4.72067957301099
10.1756364893855 1.92768321569574 11.0101571207651
4.34897530450689 3.59329935400337 11.5539872108382
9.77286840949604 6.23031448707435 4.17996838225467
4.09249008500418 7.65125377265372 4.96404931093586
9.82790496198513 7.17647944711456 11.3916147188314
4.51270700635776 8.47877905668369 11.8363493756628
4.57577072973201 1.77094038243879 4.95464991436971
9.81736151420653 3.02600560972698 5.28264936359232
4.86083854793960 1.87475142594286 11.2502113324885
9.60505793370282 3.34603628435442 11.6790495929029
4.44905752207531 6.24777822969656 3.96566068740501
9.03976328967727 7.75462975386574 4.89483469184296
4.83741021137185 6.64256478909468 11.5997577414053
9.59361999593362 8.89547928958885 11.6775851059845
==================================================
Total energy (eV)
--------------------------------------------------
-811.737157759042
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.175818638938011E-002 -2.55953309961515 0.351379972891336
-2.77475798495136 -0.642344726390242 0.489288624210928
-0.735708851698932 -1.38471719454549 1.42742579282916
1.14287735534398 0.289975621559552 -0.931188196289340
1.30557115160349 1.46102853947687 -1.64441139889739
0.952261491089805 0.361909368825513 1.42898493118733
0.591080557851384 0.878066598633752 0.845483547871019
1.82370752865658 1.04274429691836 -1.20223055259960
-0.980961699235905 1.36591441380229 0.853765147634146
-2.49614313573786 -2.33273146779452 2.88467971217307
0.207161420980236 0.685759885855618 -0.417962893335757
-1.55557435641204 1.69025222411706 -3.40243449164135
-0.110580610131382 -0.123275459766382 0.845216918358585
-0.946721674726297 0.226639973005852 -0.401968788917488
-1.54945930936877 -3.07485418713230 -0.896698366657808
-0.417634204683429 -0.727369014635208 1.92178918096409
0.778798503260449 0.410471802091428 2.34229044777790
-2.342318362863111E-002 1.29100409662671 3.00423994901314
-0.376666751494675 -4.207426133690052E-002 0.391620891148520
-0.287761263282515 -0.609181935446163 -0.782658033510328
-3.333000469114582E-002 -1.88342459815591 0.169170896569094
1.34030692088148 -0.630226977588650 1.10976832995611
-0.152918553697590 -2.81487456837152 -0.516950655518482
1.19110015645573 -1.26975506451641 -0.790447622347198
-0.425069332282479 -1.43642608710439 0.979639649017602
0.317135592043225 0.373295405202365 1.05044196809463
-0.929837146134369 0.608260040944442 0.794651175971497
-2.33815045368160 0.345308444472370 1.44140709584661
-1.02875781664300 1.55334813816711 -1.85392613328382
1.36867289980348 -0.319875592846841 2.19225500436059
1.29273815043657 2.44552387577806 0.821639569178243
-0.726257382111162 0.893333975589600 2.11651828419752
0.606411805306652 0.393411454766165 -0.196940911807142
0.336231228113789 1.34352526141688 -0.891445237877304
-0.594298018940720 2.27992507646615 0.270125095696729
0.677718170381322 -0.251012578845165 0.448074301972919
5.122348487896353E-002 -0.557467620613243 -6.969965241166974E-003
0.112462691954260 -2.887146461557925E-002 0.435813178493319
-0.430857628064791 9.899779272366219E-002 -0.750805610815324
-0.383387512880451 -1.61321975797852 0.105137618102857
-0.621012880129705 -1.04390789971341 0.840316578209143
-0.879011923426704 1.321077601151944E-002 0.227498238263040
-0.430935446699925 -1.81166190783747 -1.07144721121351
-1.79555482568929 0.988376500150669 -0.176100634470862
0.396748509608061 -0.620494798488694 5.135153977226456E-002
-0.530560388305342 0.180299417527227 -1.20442259723490
-0.299087896194462 5.903224102226275E-002 -6.338440457656135E-002
1.39299485037615 -0.957490119195128 1.63739022640701
4.007583717590892E-002 -1.05547698120523 -0.388073068722617
0.732566861289894 0.301245288721146 0.364822738515676
-1.24806706345344 0.277661878916300 1.42289706268085
0.279106766591051 0.514827968920337 -2.132405375929649E-002
-0.793842533358676 0.654321070235000 -8.130776020395003E-002
0.202244458619638 0.210931770698100 1.91832887589550
1.16640056276030 0.218654013837742 0.985011857061448
-1.700820490992820E-002 1.68976233087230 0.615773911646520
8.279811228328053E-002 -0.619899230049408 -1.98939997358607
1.82799756763069 0.695768357415498 -1.63583310596764
3.57555228032981 0.718168515763567 -2.14777127401171
1.20591334888187 0.226598918324876 -0.100423659199850
-0.758192720781827 -0.123248365537189 -0.510706375383894
0.755102332979742 -0.922692026542978 0.286518828776891
-0.195863109876630 0.590545218649429 -0.777373417874262
-1.918926084681238E-002 1.88352878690344 1.02807782694489
0.240247170283869 -0.419126904253018 -0.150011492315946
-5.167328698581668E-002 0.426566916788130 -1.203510248939832E-002
9.060509496291004E-002 1.08923651782892 0.980981785779439
-0.629189298591271 0.592062128820244 1.60430008483684
-0.561051680415366 -0.821703916840662 1.18585892544356
3.198574266504330E-002 1.05930617750116 1.19933371450782
-0.489308285972039 1.15467019160442 -1.24032938704072
-0.283275494440802 1.34890014069390 -0.427145753050661
-0.749967535626197 -0.574495750255081 0.197682067762366
-0.882068817514035 3.895304146399698E-002 0.548645347197485
5.939793518225980E-002 -0.479042911279810 -0.658856385834868
0.773242183855546 -1.81504865131168 -0.179735146063533
0.107085402661806 -0.470905886196390 -1.24813181845989
0.319756956474338 -1.22543681988564 -3.03142628696285
1.89556192845491 0.382257379363528 3.309551730045861E-002
0.896155485090605 2.716063268282012E-003 -0.944781463516148
-1.45526098169381 0.634295630303030 -1.10756369854401
-0.110315329466704 -0.807371656678662 -0.413815528966189
0.667030721820551 0.423825909022972 -1.26690543385595
-4.174283822178113E-002 -1.40434584646483 -0.975929013349821
-0.307773981021244 -1.38430275344283 -1.55029288790276
-0.259040057863137 -0.247011649823963 0.683590673887663
1.75224944307020 0.182656369015712 -1.39064788608839
-0.325340296703770 2.564175174322657E-002 -0.903473896923099
-2.11409781225481 0.223000830599442 -7.176860371169957E-002
1.79480160585411 1.52232031526426 -4.041784995511265E-002
1.00235640401444 2.25675354766966 0.489172432939727
0.780299456653831 1.90672365430546 8.918041180171099E-002
-0.411801636460429 -0.859743869475151 -2.05983112992620
-0.401556110624904 3.20376453257992 0.284314451907928
2.32700486889566 -1.76430996266177 -1.46334819764893
-0.940230862201643 -0.155984113547710 -3.01644311365984
0.284638581810335 0.446633178173170 0.251121287016376
0.248310563377338 -0.505516366954238 0.448546612474605
-7.093178080295535E-002 -2.58826054304967 -3.626304112753587E-002
-3.660781479350157E-002 -0.669416315159852 -0.104839867159898
-0.668342059902172 1.64523517701892 -0.148135541825502
6.807264714534422E-002 -7.690485559540325E-002 -0.367752532198374
-0.245213374920794 -0.982583392612501 0.523094477924011
0.289175409030886 -1.41721036033771 -0.849119706029326
1.41986350941381 1.45461422461674 -1.51908685870154
-0.836319668103839 0.502946365192417 0.856121811508530
-0.565665188030568 -1.55635894758071 0.737116451405896
0.177851499552144 0.131089351800221 2.069746806063131E-003
0.149382589499491 -2.06372671879013 0.241126670305258
-0.514863616288579 0.370178165611223 1.10984518854135
-0.552984298681902 0.573936003510738 -0.751172831768454
-0.869125503322634 0.914891513423301 1.20001470220288
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.68808052536247 14.1775424649166 -6.11869428432030
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.2307122074631 1.05107680802883 8.22470452566202
**************************************************
Configuration num. 121
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.502304615854832E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2397110646271 0.387115684306765 -8.586788744231102E-002
-0.466029039107645 9.62866691337409 -0.315687633122613
0.337718510576534 0.549870104950633 13.5409148611254
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.81807622460774 0.482996345267552 1.01676813240514
2.29176300952493 0.547005798828381 6.24422576157020
4.17261046033771 2.92115465524055 2.64908313966194
1.72188118410943 2.89975434142985 4.47405238581771
4.72982473074815 0.632302436906637 7.73348405391438
2.55287634104709 0.873274589216123 12.9338574413328
3.97261562427371 2.95932873476642 9.37199915448955
1.71432697773846 3.09141276114728 11.2380776091141
4.46281777542757 5.29212330484626 0.922996626552390
1.98408006345698 5.47871004900642 5.85834975451935
3.59688691383442 7.74085655682210 2.44345590989324
1.02005455405632 7.72406028713095 4.16910453112589
4.50554273345036 5.51099828892491 7.67342000664844
2.32393109928139 5.56936866581882 12.6970865804576
3.85319008525525 7.98207336593928 9.44121265214502
1.48276128604342 7.96548394867993 11.0028533370271
9.78939117930860 0.517879475644534 0.978574778084550
7.41264809102030 0.737203515343918 6.17728328673166
9.32299918294996 3.07207489376717 2.64427016343048
6.81614653945863 3.01969175317990 4.33529708475412
9.80128184860060 1.10498924698390 7.75929321148807
7.56705255727529 1.06160073332762 12.7311418294119
9.08285769315903 3.43470755756311 9.39603166231807
6.60849980204417 3.38489086513410 11.0829480299511
9.62192923485033 5.36247851460897 0.673212129731246
7.02223170822751 5.60073020275708 6.01316609680908
8.68578453162999 7.71190405016915 2.37336993678060
6.22471705555336 7.87457357624758 4.10048019505009
9.65862537205000 5.88765185193847 7.67979770976225
7.23162095069881 5.84917034591488 12.8580729151302
9.01278159080047 8.29512435083197 9.27693033010208
6.61617796966194 8.12848432229633 10.9087590660134
4.10002586874411 4.47845019475593 2.23642936662750
2.55233613238930 2.12318753413806 5.71385143853757
4.72650973065584 2.10172031387080 1.36320983834866
1.69555438297911 4.60914064330534 4.47018588261292
2.69084768845955 2.57219588293254 3.15017303291723
0.577450077674402 9.50142603641661 8.580610817594277E-002
3.77940104707531 5.40536574565915 13.2442135245594
4.26583173978683 4.48468327813377 8.93729101440718
2.20610915619394 2.37986359084750 12.5970464681738
4.47227733586009 2.14808821725225 8.03406495293560
2.19433315675526 4.62479218880761 11.3509392862566
2.46116692841915 2.49300568265791 9.87175050021950
1.10356325685326 0.806881689410551 7.39089515103902
3.56140647163051 5.06096119682788 6.37256244433008
4.07913261435911 9.24953647049986 2.03139723565021
1.85332599650598 7.07606307955600 5.61517760413613
4.20572311648730 6.81533380289899 1.23484428520936
1.26858893199294 9.21426813308639 4.69246720421650
1.99005111087539 7.38798194569382 2.89741458617969
0.836210681425575 4.52914289846533 0.174590654033517
4.02405091746874 0.771079035565315 13.4554431127130
4.05611563255817 9.53553097993949 8.88723378925856
2.08709971248865 7.07430550953877 12.2739872349478
4.35751442503263 7.00998577764308 8.21124792992288
1.91304751845524 9.60773116468039 11.2235419751796
2.26501612424132 7.56059878864578 9.56533589704293
0.990475751158616 5.13520524155170 7.16983433868620
3.17843423123910 9.48810739221661 6.46259912948422
9.73685766872560 4.55613445586267 2.10236691956567
7.49870336138114 2.27773689395101 5.70375569772735
9.68169501643761 2.04939168474002 1.47671567150707
6.86777260047409 4.73495855303953 4.61907313916747
7.75067609470661 2.86189413795168 2.93980293915328
5.81526418681687 9.81729108591046 0.171641210635123
8.84819502698255 5.43186384803274 13.0948469706740
9.36168219705355 5.00064273099489 9.06250243126685
7.45633012581701 2.58092409158952 12.2730561458469
9.36644000606433 2.64065379153396 7.97989544948069
6.55876705235311 5.01626001534119 11.6101748963583
7.50914325339525 3.07711461753642 9.72215099517458
6.28253881811122 0.542565619330543 7.36612658793775
8.55271727069854 5.62612209704652 6.49488712261375
8.93044671240841 9.23811301374508 1.96314570194336
6.79465521282857 7.10173911335410 5.45228211813333
9.25613251333112 6.81619487967468 1.09487296990355
6.45242838988754 9.44811155823949 4.63515388258028
7.11488520929133 7.57550072031242 2.76198387271444
6.10846514103213 5.08723187401158 0.690715731560807
8.55202934616722 10.4205299227758 12.9842116693204
9.17766024392852 9.81371814312018 8.87134684295216
7.23567469696968 7.36387415010225 12.2857178700435
9.73842009639047 7.40292725651868 8.11755713628320
6.76451491380930 9.68670198967447 11.2653265729297
7.39342977553967 7.93669921486971 9.39214168114753
6.03282849383357 5.22780263756961 7.19215320492047
8.40539789076180 9.85779953789752 6.37449934191019
5.00822131453560 2.76511049382737 4.21702026713187
4.88337894920441 2.72638412216021 10.8880317025083
4.52113432723144 7.33701898100202 3.90446803689695
4.83282899338104 7.71353997413808 10.9913510311796
10.2172610612408 2.71720112013194 4.20862737402771
10.1495410573993 3.00929310589007 10.8754425762206
9.64690766241126 7.38570036246538 3.97167540961962
9.86929190798304 8.08781155034696 10.8770866193408
10.0954407481788 1.64287502466532 4.52301253248029
4.56625592533242 3.18440174111111 5.07934837445164
10.2721616542777 1.94705550704988 10.8019388191574
4.40031947853596 3.47261871083639 11.5498900186459
9.64095158681010 6.34245411903496 4.39241829249847
3.85501161085198 7.82202819374757 4.60269531051413
9.80759306561487 7.15131102471737 11.3655233915069
4.53962191379395 8.09577886394521 12.0029343202132
4.87402200704082 1.62433301083442 4.50457006698228
9.62961785112695 3.32635988750391 4.94764725014957
4.61494565958495 1.77967586964719 11.2548333361718
9.44638387555554 3.10876060508914 11.6982354669210
4.56287375721322 6.32154956605819 3.89675305670309
9.14969016648746 7.93524623220641 4.76960032638544
4.70041202792318 6.59704545027768 11.0144114138264
9.50462982450873 8.95358534373254 11.4290542227597
==================================================
Total energy (eV)
--------------------------------------------------
-811.200607184084
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-5.893246968149234E-002 1.45311413320856 0.610925847147359
-2.22698207748344 1.04246820470968 -0.591055860503480
-0.694272172296929 0.385448684464787 0.492218497505366
1.05560644504971 0.225353823622144 -1.25502523168171
0.487244030535237 -2.22154094049326 2.15804428577912
-2.12952588668342 -1.37296473862734 -1.59576837071143
-0.458063130692672 -0.109624627907142 -0.649906236773897
-1.50401710198707 -0.563873499562508 -2.04674712814757
0.517774316430238 -0.890895568985629 -0.636760075477351
0.755081682393877 -0.360599492217204 1.94406066548308
-0.324960278362777 -0.546562153916663 0.115108869501699
3.14027692258000 -1.55266812672882 2.31298947876547
-0.704725732426845 -1.59256130793475 -0.159748091335718
-1.55224075012159 -1.20853382518134 -1.33641514873513
4.319483354478582E-002 1.10275275657934 -0.856839588643936
0.300497508383830 1.04598467639037 -0.831108116701106
-0.300948561633538 0.198412765212617 -1.32595871292629
-1.18522752521120 -1.07937061527375 0.531282289127979
0.838326684639599 0.551339465214840 0.422438008730745
0.936845822517794 2.41639966274635 0.339255678481924
0.281000631864287 -1.99449547039507 1.15793725286195
-0.219705314404762 0.265510829212266 2.00398416145570
0.611981509287970 1.734716015566138E-002 0.411404076266787
0.130361154595843 -1.002708201169728E-002 0.185131340461043
0.401429243169539 -3.30157117470501 -8.991425074215091E-002
0.278415678885213 0.663801889203631 -2.06202203631318
0.829365889219701 -1.26762061014276 1.01465774590122
0.767078693319764 0.577769914654112 1.89126425303688
1.83487450254265 -2.15484096853695 -0.699441476382831
2.18961598411248 -0.224107060614379 -1.66527636171812
-6.746283645792779E-002 -1.32784201799781 0.165991168186321
0.301412720286629 -1.35628382105365 -0.333548821935265
9.160749107200430E-002 0.157263796987122 0.230106390232204
-0.830501351775946 -0.638811880374756 -0.328067389788213
-5.593973593959174E-002 -0.680571090782434 0.236609458791127
0.223752062146332 -1.15324317527982 1.67241946258005
-2.35377598339069 -0.746863342821584 1.158796803362050E-002
-1.16274502522012 -0.793878415802365 1.68268401180736
2.84572201585787 -0.361257591470066 1.23567052782133
-0.476742180736432 1.25631015166195 -0.390325907644877
0.322227474785585 1.09854603508362 0.118988838202414
-1.14774030423296 1.81744757690822 9.344327314698682E-002
-7.573125333042563E-002 1.09586020420808 0.343702408112096
2.189647827894617E-002 0.679211683639800 -0.341327177187057
1.17951944023583 -1.11869385745959 -0.944590692879331
-1.04760431447007 1.05720013313965 0.274989968005195
-1.08998344169980 0.140222120095532 0.290497783429895
-0.946802147680987 -0.472987834425067 -1.99222573942709
-1.01471751083340 1.79637121924217 -0.332148217918893
-0.357816471633041 2.61164716456416 0.190378641514544
1.18227330880469 0.897010832238433 -1.70434052306091
-9.219575258873146E-002 0.839746935001233 7.564702632176269E-003
1.12091635456563 -0.856292017554147 0.226463707700420
8.126500676986835E-002 -0.889774281281212 0.150200498227387
-0.491186629976130 2.10793126267523 -0.843102453049901
0.225042670371085 0.349546716043572 3.982311683641171E-002
-0.149578259646010 -1.28839310180385 0.903311729191907
-0.564886195676501 0.418312747825161 1.58816313176919
-1.42974771513388 -0.162273644743994 -0.436514551815472
0.496440030446952 0.755092727677135 -0.372979667333680
-1.13470709521380 -0.323149646539672 0.249008242885542
-0.551342915828214 1.02407715122077 -1.51962240806646
0.521766898244478 -0.960986748625895 -1.25327743405521
0.436966915119180 -2.12531379241967 0.569203908947899
-2.09134473787207 -0.187339406393098 1.48823250828178
0.172432722575996 -0.176297022100315 -0.402835828509886
-0.907338325291873 4.107874348632474E-002 0.348524588908509
-6.330782200235716E-002 1.00816462934641 -1.23415389235970
-0.763759795037515 1.19357848860771 -0.298137030030334
-0.259435933992125 -0.271477367197037 0.284851553535434
0.375890751396229 -2.14821751467075 -0.564878550266932
-0.346422440601863 1.02278987192937 0.542522782543023
1.17916004427459 -0.219305633809984 -1.08843936386265
1.46042493116827 -0.558029115667058 1.08264184576607
0.794377221727705 1.13633357547858 -0.766766049749472
-0.312339308362067 0.656244002483909 -0.396835325336496
-0.848291557076618 2.93527452782215 0.961941863873416
-0.287174011115700 -0.582036632310702 -1.58921683352817
-0.283281116660824 -0.250610651348151 -0.400036003262146
-1.75887425571031 -1.085856581080461E-002 0.202814586844137
2.72955150998484 -0.110003064412655 1.22085108236643
0.481306963697999 3.09251100045741 -1.76278007954391
-3.815050880767610E-002 0.744964634271482 -0.794772744899651
-0.507853979891050 1.10172593039073 5.104535521596301E-002
-0.200231636589611 3.549708378643847E-002 -1.52397026994626
-0.456096226953497 -0.338287382181578 1.97516718954672
-0.271010988891016 -0.274925838632209 0.632903540538518
0.491716680959889 1.05474333632079 0.336914613920666
2.47438989954633 -4.08581110097433 0.249494298660431
1.64071330550507 2.13403566925324 0.732279617410705
0.262407963344891 3.25024334208869 -0.317776976050393
-0.369971299651131 -1.03432852847543 -0.562291335665747
-5.802462724272067E-002 -8.178833331481776E-002 0.982737627106677
0.190675824713783 0.744573188604669 -0.654632492725802
-0.999884042881190 -0.526602435807170 -0.424989848414888
1.59080212110451 1.29763998866894 -0.877512018905543
6.670558101249020E-002 0.770214859067303 -0.381099963661820
-0.669836059077084 1.21435145409752 0.876577659519822
0.113911485764450 -1.26065904640678 -8.930144968291762E-002
-0.228185899515530 -0.189933347684507 3.990457058773486E-002
0.115440097783063 0.616135597931259 -0.831523674732100
7.022455457416452E-002 -0.350795950734759 1.28674941698210
-0.811535556030758 -1.06414436834167 0.722685007994130
-0.221530889702503 -4.130102175245182E-002 -0.906860497302999
0.212242721760033 1.54131386060110 -0.782820076045530
0.459428133176171 -0.354425460582125 -0.103685828865749
0.262428026760583 -1.57629716802491 0.686634253223379
0.246943881227631 0.410432285043829 0.607040858441946
-0.262389102268779 -3.34864122173677 0.716563354305000
-0.604274862605062 0.376244615512676 0.276428124948187
0.425420607419684 0.481349300132582 0.326247711884809
-0.248243648271711 -0.134803949156982 0.839138755781964
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.55586859942465 23.6627764159467 -24.9570717313662
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.9018576947244 1.14942302315791 7.30759388558798
**************************************************
Configuration num. 122
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.502304615854832E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2524781334723 0.375225611371588 -0.101346953012772
-0.467406601883205 9.63997467001898 -0.346957423280166
0.337858949814025 0.550098766797250 13.5465458102698
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.86491015630382 0.501032882651468 1.07331828408299
2.16367287061447 0.540043876876184 6.20915408864853
4.16555236083566 2.88669133776255 2.69966022557429
1.76214435845347 2.96387106687719 4.47715160412743
4.77966330789094 0.595493255141999 7.71054264235496
2.45331340760477 0.747203002676151 12.9800624939680
4.01185178241334 2.95854271303776 9.41073647869406
1.68522135298845 3.08218797826938 11.2262660494432
4.51054246805985 5.22622817884578 0.937085043709332
1.98062612650279 5.52885110808128 6.00505448295169
3.65886527627610 7.73202299306725 2.50950864624874
1.06621495138574 7.74564322329753 4.14450535490566
4.56741987455877 5.42405596363346 7.64578026155903
2.29453310269523 5.52846519341243 12.6399068442057
3.75830395447437 7.97429767531309 9.27735666799073
1.46650883099558 7.91454669466361 11.0626804566318
9.78780134928610 0.475356384257185 0.913157086126598
7.38820601954286 0.801122888566781 6.15276350811229
9.30223738751008 3.01992395419616 2.58770662993122
6.86591010474236 3.18252372029973 4.23917832111315
9.75620865021022 1.00703487235126 7.77726484988664
7.62779116210523 0.981197870962228 12.7200053132708
9.11828124886375 3.42017919457407 9.37552805153856
6.72486904431963 3.35498571568604 11.1051471165046
9.55925877165698 5.26618325521289 0.650522852918408
7.00925244250623 5.63306452595831 5.98492970475407
8.74989272919865 7.59862652550233 2.32249845092088
6.18735237427981 7.92500995718870 4.11649515959851
9.74455947021648 5.82206609601040 7.65860674686154
7.28483305467217 5.83681299782676 12.7133603187554
8.94419934915503 8.32540717733590 9.15938835545042
6.57217996050517 8.09746703215770 10.9221070816187
4.21571722265528 4.42097031869004 2.31663251857846
2.48040547501474 2.16875450909008 5.77302398725851
4.77276961346745 2.10257343519420 1.40295274942135
1.66318541116336 4.61782999912206 4.60647002075902
2.58014008855714 2.49384365452760 3.18850812217476
0.519315763894573 9.35423260402449 0.101585274156958
3.81337756564601 5.24032023805505 13.2648761310114
4.22429908774131 4.47348918019496 8.86908621248739
2.01860055122996 2.31144807676697 12.6670400879671
4.42432145106439 2.21719132249782 8.01882464612095
2.18520882163909 4.67431938981839 11.2857966722884
2.41516625200312 2.69545369059992 9.77046838875237
1.16392492378462 0.664781384706067 7.47748383618433
3.54132301141661 5.10827601840926 6.30411317322749
4.12336482824839 9.27481246622182 2.00395303813366
1.73372250057310 7.05183206458032 5.53374793474735
4.24088408078884 6.74807794983261 1.32862835553309
1.16403558460629 9.35945917409490 4.59451691186948
2.10619685386051 7.48934790261867 2.89146971399963
0.723345809084935 4.64317259416719 7.610581785293755E-002
3.57480511930136 10.2697271462242 12.9960896541889
4.08919845897498 9.60775273624480 8.87562067070322
2.05910553251912 7.12856775526773 12.3282910881385
4.35621133302288 6.99917404997857 8.09242820700536
1.91036639949537 9.50271720944874 11.2955285327395
2.14248147705731 7.62551516163947 9.64927276878485
0.983419334137382 5.23987272258022 7.25116295838544
3.28285834437539 9.68710743809527 6.24017873741924
9.54407600659702 4.58759704024877 2.12239672874343
7.50408561327762 2.29117558400684 5.47527921817536
9.79805394768979 2.09408866884672 1.34663017006559
6.90199563953772 4.62403621816077 4.76116315190020
7.64797300026569 2.72037145866909 2.88791425488599
5.86401056910329 9.77250566831943 8.062840606109210E-002
8.80893320239186 5.48907582383988 13.0403038467317
9.36620226960663 5.04045887568641 8.98658621954015
7.28830687347110 2.56052408904865 12.3893315455507
9.44815345742771 2.61828886843165 7.96627723572536
6.65994834536732 4.96567710958456 11.4528127582559
7.46969631992546 3.12735206392830 9.65952318670369
5.91020633368760 10.1653494402157 7.09623055902324
8.59741459887913 5.57352183263485 6.59122992601071
8.92798862345018 9.18736438562417 1.82641378532268
6.73726387701011 7.05376711095623 5.37528669592365
9.14944200109131 6.85889767114366 0.986650676545056
6.47286241653435 9.45605262243728 4.51897583553619
7.09071814210821 7.70978564680271 2.68810322807928
6.01243316788752 5.04261439532989 0.546813952999528
9.03211668114283 0.913758068772721 13.3612215662949
9.20520672743689 9.87712792808272 8.72958751590743
7.32742092427840 7.39905238341476 12.2639230798233
9.73109468546425 7.39150928300202 8.12348042950286
6.72578420995356 9.69801001406251 11.1495554785040
7.35806011089450 7.89393427879373 9.41391311480399
6.10088823512083 5.27883398438857 7.23484172154736
8.40904550357577 9.96781328401703 6.23994711093317
5.12000944246460 2.65654218487865 4.19993523268650
5.02928345771143 2.70621813544691 10.9649328376221
4.56128945345035 7.34822239843010 4.03603406411716
4.81896038113428 7.54923839300640 10.7478977090904
10.2518069428551 2.78442109069252 4.18738428370331
10.0813921296495 3.01012300478365 10.9175871378476
9.54379345442446 7.49662375092578 3.86421496705541
9.85666642804791 8.14515657516940 10.7951075655422
10.1908532174165 1.72950848303047 4.17148623600421
4.61751626248990 3.26074046834196 4.90383248840872
10.1099175071502 1.89532009367759 10.9045681118006
4.45310369148385 3.51376874541925 11.5714117198358
9.41229665038269 6.53185387055390 4.37217488135855
4.05593914007453 7.67476051426981 4.96511620964248
9.58426375716097 7.11689285816192 10.9453210880146
4.31809349123552 8.10123383636366 11.5982718268369
4.76909295791683 1.65180752954815 4.52948899471895
9.72513421337070 3.00611857838432 5.13108431185002
4.92710757532710 1.66769184032895 11.3358462907663
9.76451058950789 3.33931453861413 11.9233180360592
4.52430545647867 6.28464891462615 4.19612891731942
8.89285500501307 8.02318493271931 4.54351185516443
4.66238851446903 6.48143840568615 10.9472742375835
9.38804976193444 8.74792062848972 11.6004741014627
==================================================
Total energy (eV)
--------------------------------------------------
-810.608783659638
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.208278723760935 3.402299878404155E-002 -3.96646731002555
1.76194358123008 2.78292767188102 0.678796962040337
-1.38699893868440 -1.09486381407829 0.915086218550563
-1.00471939219450 -0.381370875442459 1.20101371152842
-0.789687466984540 2.25893109470630 2.03608952050040
1.19024274484473 1.00083824207149 -0.731571655510746
0.311685780490952 -0.528327209364244 -0.195509491018965
-0.672297672273917 -0.758328171635978 -1.59733608992439
-2.66868156869267 -0.462221538748882 -5.148223325908780E-003
0.257044488407957 -1.22468464694750 -1.47432187708359
1.40416408651844 0.315664834465244 -0.177586886254352
0.393486833343327 -1.139974546532263E-002 1.54336826294649
-2.12106282239869 0.871700158107800 -0.544767737668844
1.07598142534206 1.31061723349252 0.983373970344798
0.716031293452514 0.473307575107257 0.238644837574930
-2.25970900681190 2.13710269560990 -0.293846913159364
0.845504788684658 0.860628916349980 2.82739149598784
-1.17105780361925 -0.724987024578706 -2.06713772683838
-0.369337599634314 0.157105630953393 1.11910987425650
-0.755821710466998 -4.85564307492572 -0.101309056391078
3.23233946857225 2.91451803105005 -3.89332648329815
-2.78202570318342 1.94301652381784 0.662764888482977
-0.922296401493101 1.42261425911018 -3.296900998152836E-002
-1.30106043062068 -0.206918373204183 -1.00219618704162
-0.644260428355485 1.74132043369032 0.349000475155898
3.44054873865822 0.228589789303480 1.24525811957575
-3.79556982197095 3.64743167727342 -0.570649237622615
3.32468193216133 3.665186709656239E-002 -1.65396838150656
-0.756475680603793 1.79046838941116 0.525849332008250
-1.46471602644473 -0.148380239416585 0.233427831556732
0.802084837531729 -0.505568881184990 2.37133569546519
0.385758951051254 -1.07410203512902 -1.47635719027516
-0.187078502426031 1.42356853809379 -0.624710632949770
-1.21158567963892 -0.656024162837999 -0.615425895161425
-0.528054125273818 -0.897510810907589 -0.147727411911615
0.392090007602809 -0.128065645383099 1.49884068519557
1.87032680744245 9.651299205666895E-002 -2.33563956088120
0.173467929869574 -0.679530123556465 0.937525763478827
-0.425208911472942 0.730906460935468 0.533335771832311
-0.238267312245916 0.994367585554349 0.785258952468824
0.679161363184985 0.532564164255303 -1.15130405335630
0.350290928621708 -1.94647516702528 -0.563201866198000
-0.667137826552872 -0.773167280627554 0.216817712148283
0.185726660258971 -0.378881426563375 0.968085522418034
-1.21881773126222 -0.996196611043846 -0.327979551473168
0.755000057330806 0.838676127980507 1.65804782675857
-1.29740984730763 -1.79420992714355 1.88907678585897
-0.234674861621910 0.560714006317343 -0.767858527840882
-1.03422258145278 1.45644612493994 -9.161996848173032E-002
-0.460299912730604 -1.17171593302497 -0.947596268068006
-1.58991431787854 0.371710548785144 -0.499261392020083
0.677359032151857 -0.478806941021183 0.385125745828182
1.12581378080513 0.752206150338180 2.59067244543897
-0.803643261944351 -2.47932102354899 -0.287636178697538
0.877762985124803 -1.21247329516039 0.610009358210418
-0.742974675751704 -6.469799749338696E-002 -0.478120766725730
-0.605166200510651 -0.492540981223553 -0.418181749457745
2.49908421926081 -0.393969298995971 -2.05882364773883
1.23701240142379 -0.960410547496239 -0.670694979973704
-0.974485124127062 -0.284805235355435 -0.208935711485286
-0.648113693916276 -0.532017194537842 -0.412511014704020
9.256834614801418E-002 -0.852061081422140 1.36215208995578
-3.030049254419084E-002 -0.779967168804186 0.162352714223345
0.366758714744509 2.59120471612409 -0.276862684039802
1.48604752246462 1.04306581395967 -0.556474130168630
-1.97877164588553 -0.245304368350757 1.34420068420076
0.462664031790315 -1.45657083161803 0.287288456705151
-0.152778738763933 -2.32853525647622 1.65442129181416
1.35607804148785 -0.357913314369476 -9.599882930054281E-004
-0.227727233553667 -0.591455491999374 0.691164176547705
0.840862745525996 0.328911922904030 0.826052353665732
1.72570232175760 0.393954064606998 0.197706364836736
0.726465983862816 0.206519480127530 -1.57225994817421
-1.91915980026946 -0.323127917882193 -2.06467502824532
0.818193763509673 0.526364282669191 5.132330669602111E-002
0.758379065465161 0.877252917484441 0.595949068454892
1.05376820277717 -2.22641291090007 -1.08429984959090
-2.262436010966025E-002 1.58646901179308 1.29182137237896
-3.879717545555726E-002 -1.23283557029344 0.971715136625782
2.76775087453215 -0.123161886048454 -2.07213606416086
1.19394875189005 -0.780441889667601 -1.90348453427078
-1.14748263244452 -1.64270828636789 3.28365353403002
-1.10107802943680 0.463775271496977 -1.16809406495013
-0.361901488777557 0.105919672042536 -0.982258976455935
0.345158434668338 0.210409241524829 -0.404050920538864
0.235147189705531 0.139282290232717 0.995111779609834
-0.104855563566940 -0.630402847933195 9.972985322801615E-002
0.334338541741896 0.265150534295292 0.361625101648287
-0.116747141069215 -1.40394352207965 -0.502370265449588
-1.77593319885344 1.35260897328401 -0.475096295236065
-2.32641978436571 0.330910034626796 6.456137334932389E-002
-0.698714991271059 1.05644427801548 1.01389038698496
-0.445185071078819 0.729789690882125 -0.420163263122315
1.42651663184991 2.503521060133324E-004 -0.263585001791356
2.38127462354418 -0.847051421328907 1.81897834925595
0.239724493530201 0.714694558758459 -0.301903784127619
0.364233692593092 -1.90166972385366 0.192789917935340
-0.677202021844112 1.17965452512947 1.18966714430404
9.069318069415146E-002 0.307877309740938 0.292864651521867
0.646283670966205 -1.49998639115852 -5.591697243047513E-002
0.658799462394176 -0.514327826567399 -0.368543876166091
-2.584041735753763E-002 0.472856602174747 -0.347744649330974
-6.169560895012551E-002 -1.01002289179313 0.719286216518792
0.352394792839185 -0.426079616084311 -0.284584521909183
0.956973233538853 6.067535853129529E-002 -9.963518827896448E-002
-0.155473219230767 0.474414877464165 -0.302163684997861
-0.154176216392490 0.582527549650470 9.799481814677001E-002
-0.770523796109114 -6.379600311862418E-002 -0.447126620817892
0.229288031250970 -0.894659843736796 -0.343403340878958
-0.109889657127933 1.19100708149868 0.310577747269016
0.232949660556501 -5.914233283914724E-002 -4.351715681802210E-003
0.226479326640510 -0.380488950167099 -0.184722984210910
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.1850596688759 7.51534952050664 -1.91561397548036
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.8481361087464 3.345371329328279E-002 3.77157250635061
**************************************************
Configuration num. 123
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.418547181435861E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2666747793919 0.360092188841081 -0.110043764282549
-0.469588831683480 9.66548373411353 -0.383059039933784
0.337877806323219 0.550129468788299 13.5473018670969
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.68000438877645 0.454604940893378 1.01591049046636
2.21117286635442 0.699032551452966 6.18930893237835
4.05475109218679 2.81432564651050 2.74015536909489
1.63504021033028 3.01722941947966 4.42810029483352
4.77318784842929 0.661904087051701 7.72961647039558
2.38419129805862 0.747532129739004 12.9307817678245
3.94376036271810 2.97848595535292 9.37512278589016
1.63058936514841 3.08058210843694 11.1695305086305
4.46241790596674 5.24361936824971 0.907631114186815
1.93605723524205 5.45745977290182 6.06373143858600
3.73365991079828 7.72719455952137 2.50780742076248
1.16198180151652 7.81852968272374 4.05569436929172
4.53894077198726 5.48561113425535 7.62482856873104
2.33274852585986 5.54283613562318 12.7151788158959
3.80793984034310 7.97062949116569 9.14835337496482
1.46561006417854 7.88024676856540 11.0395702457218
9.80285702415889 0.504684402480337 0.875665288962021
7.39141329356225 0.736628009689545 6.14929318702288
9.26459333398501 3.01183083875060 2.56976335080802
6.93540815725934 3.06978350988582 4.26859857567934
9.90911820730768 1.02046828469579 7.63630330183486
7.47868371032058 0.981676843890892 12.7120548684936
9.15393237846114 3.46837513463593 9.34368531694018
6.73540648545764 3.36290539813531 11.0326765668575
9.50911379357647 5.33302630303910 0.707265448555459
7.08764695935352 5.69882107619341 5.98785559226072
8.67405578124442 7.66842783712143 2.24056759885727
6.26925387918616 7.95668031088539 4.05068050262130
9.70070514419633 5.88939135244060 7.69291845274856
7.28672950364419 5.87463443666654 12.6245759723804
9.05248216400033 8.26084993703908 9.21376700220952
6.46340453563724 8.00082621887146 10.7597635907786
4.13638782192582 4.42632122475829 2.23561339685703
2.26180864246008 2.26206035490127 5.67381640936217
4.71874095412170 2.00909535806291 1.46253786938994
1.47741108815677 4.53871283888877 4.78237331776844
2.38892115726774 2.56791793951467 2.97532369334498
0.668784559904145 9.28210432942915 0.267337435770323
3.44173341006940 4.71253848582756 -0.204270384689473
3.95909340530183 4.60444292344404 8.97759590849137
1.99480403078550 2.25155851025557 12.5878595846283
4.43859168716719 2.18789971502221 8.07526173571618
1.96763641391046 4.65599540814197 11.3723386166876
2.35620604876369 2.64652867631157 9.65577099970293
1.25939685576569 0.474018833946442 7.46944714937032
3.52217950161441 5.19122366734518 6.37973493221516
4.05220961047235 9.30065464262516 2.05885248825940
1.66710110634199 7.00955266688753 5.43572776957998
4.19524547763723 6.79107285087803 1.19431844050538
1.15642957394119 9.40890996136381 4.60597796924363
2.14054250178323 7.73345476010335 2.77309302321906
0.737984609749699 4.83563248110706 0.135167241078732
3.51278722248657 10.2026450907494 13.0591741653155
3.98100567203629 9.59918518488494 8.71680028714328
2.29229361950768 7.15283910079256 12.3269900472436
4.34176352263378 7.08808411509472 7.94810192243960
1.61800396752849 9.58847879553066 11.2024501701100
2.30176587384358 7.63268633185226 9.57212391321567
0.965458183149116 5.08401682812621 7.24935990192915
3.27336304867683 9.77339610579289 6.23321969372862
9.27637520192184 4.60588153630864 2.12165585019656
7.49286789762094 2.20039531986513 5.50283294946892
9.85249172452498 1.97967042981186 1.43675053992572
7.04910333358023 4.67965538966425 4.66489516105672
7.66001120628600 2.68498963842860 2.86229729631003
5.74646351129286 9.70010603489140 8.194528780033465E-002
8.80998517001280 5.30883809992519 13.1073610745669
9.47079974942604 5.03114653575548 9.07194649909249
7.29803050074764 2.57099245192550 12.3437988624314
9.51310994512389 2.51581329735330 8.09465286367264
6.94343864242107 4.99259146416529 11.1851494507478
7.55145159006533 3.18053934542121 9.63014096196787
6.34413167169139 0.554376379568142 7.39381197219571
8.63757363989450 5.43302331530615 6.56202432208849
8.91172248945549 9.27248871159072 1.79160826563580
6.80813581880046 7.16484459138352 5.39071652295511
9.14129318275482 6.91607784557159 0.949507953929145
6.61502843330925 9.56061403403913 4.41005308552778
7.04722117393846 7.64512976687042 2.63768867217488
5.96489680696410 4.97322798017502 0.410470399396576
9.16029977226971 0.852820825288089 13.1160599031871
9.21198769522089 9.87347428023033 8.69818198504450
7.27017262083873 7.45883478375833 12.2169373329124
9.75353580517313 7.48489693085618 7.96297974441709
6.71128808866558 9.67964114926682 11.0243859710063
7.42310326249600 7.83854917860928 9.38267186392252
6.12260879186926 5.29089398080530 7.29144542827671
8.47242551378722 10.0507101467037 6.17596074878285
5.14946000004186 2.53040348458831 4.24004758713740
5.03013746031129 2.85342221410592 10.9256598244154
4.52802657338657 7.49925462125839 4.13615249718461
4.75566775616701 7.60037626504898 10.7161300252539
5.020222291284087E-003 2.38860718275516 4.22727557070021
10.1804348696084 2.97017083863240 10.7183308245640
9.73017127545997 7.49419371938800 3.78399358802948
9.93695116696834 7.94645982045439 10.8624820586531
10.2012279826317 1.64778056786996 4.41171112083450
4.65590519000918 2.85237157539050 5.16732514957788
9.98689814189281 1.90568760470285 10.8617824637100
4.45616571292001 3.26301822372657 11.7652080277287
9.82786209927358 6.51455389501798 4.21575183321913
4.09855208036575 7.69826142146638 5.10994907759001
9.70247007193881 6.91901922517900 11.1903413587005
4.09897554994933 7.95373648832542 11.5474369756303
5.31210972122167 1.39635807306543 4.32056930538484
9.83977207767089 3.25601742554618 5.07824351740369
5.07299458168034 1.77752055155320 10.9577913157528
9.62892198774958 3.42054211296628 11.6393882430411
4.61944433429422 6.38295869286781 4.27770608549056
9.20784842689796 8.18028222266537 4.61897168749178
4.92805331761604 6.52064156326311 10.8151406536295
9.39392516143461 8.70706533390238 11.4356616968678
==================================================
Total energy (eV)
--------------------------------------------------
-811.241420589304
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.38949777672558 -1.34437984141266 1.05987969375041
1.09199441159503 -1.41051620475871 -0.672159887914790
-0.145485924699592 1.26401226575125 -0.229061169861585
6.279372498937148E-002 -1.82525340586132 -3.08314896553198
-0.295056041180015 7.113192613727978E-002 7.555114464673329E-003
0.630950684666689 -1.58105751623016 1.96057883339499
-0.130267399299205 2.28372808925019 0.854653910632619
-0.366487288100589 -1.75267058199426 -1.93213020189429
0.309138480522069 -0.407511830356555 0.510388266733827
9.375576524928721E-002 2.03801345658019 -2.35598562279404
3.022660039855047E-003 1.50244618566006 -0.912549887541894
-0.122587241222271 0.631758303309572 1.83548540877804
-1.30572525705918 -0.497421771684431 2.14924142326233
-0.734468364988827 1.23789235467762 -0.917913087089508
0.587454738230475 1.81552950758461 1.56259792461705
1.35573478468680 1.71579581248840 -0.671824915366338
1.05775091884390 -2.85706414744782 0.133460748153604
0.576538363814824 -0.322656917717009 -0.745070074783341
0.138567504026358 -0.698572202512886 0.779002159003245
-1.72176248881824 0.654584565210002 9.464325932673351E-002
1.33427093386190 -0.633641386713062 4.01243616925520
1.45105310000776 -0.804266142295303 0.525706483458573
-0.339647956064018 -0.816984743590125 0.221355118936213
0.436861092809329 0.818882751729705 -0.865775452604930
0.365334844753452 0.334426753852919 -1.92873369408933
1.36717109425934 -1.73023708448552 -3.252128812606786E-002
-0.304539629880169 4.01302681258869 2.23337486702958
1.03145623608458 1.28899265819659 0.525925555399411
1.59046889144401 -1.04396809524913 -0.223718383933722
0.517787409274777 -1.70647586500523 0.257531317634154
-0.156147030631135 2.30888524002433 4.058117318561205E-003
3.46189379650181 3.27915464317954 1.19341831852558
9.163770037479387E-002 -1.33951320014114 1.61574737986843
1.34723843605988 -1.60636184803488 2.00922308672867
-0.948234565868153 0.274449450336129 -0.101935419830035
0.912800540804749 1.80338570973469 7.449258635699820E-003
1.82275574268044 0.713690252794433 0.923618464947773
-1.33825712696150 1.31349622068911 -0.785646211611848
-0.788002100957481 -0.733204073045757 -1.33304881405208
1.42173391169656 1.06700075798286 -2.05971839698508
0.542510155685451 2.07660875711358 -0.956704711760056
0.281228028339130 0.858500291001365 -0.772687991186372
0.669745937955264 0.403596015478668 0.768487167740798
0.384474832689692 0.102906660159955 2.22622745323946
-0.971332269461875 0.669393459526764 -0.171021339078442
-7.073411969763725E-002 -0.107727771358417 -0.244142471362585
-3.231521555712606E-002 -0.460630007543062 -0.523988986232272
0.888826269854148 -1.20565603136836 0.528230767048625
-0.504320850502913 1.66095499113355 1.46849067106830
0.360660631293800 -0.268101002760090 -0.448839955286733
-0.969108565645499 -0.839038607714250 -0.309579910080981
-1.42340971447789 -0.536881411854869 1.97803370326062
-1.75291696714228 0.493383376491154 -1.10699878830583
-0.141487390270570 -2.67397346394256 1.84313691136742
-0.720185193881580 0.210948591591600 -1.57175040742652
0.452146537685394 -1.07039407588820 -1.27197951369479
0.399135061409856 -2.14844145631290 -0.281238433016580
-2.07297643415152 -0.232408579722635 1.25923044704123
-1.55190869070051 0.310728702999850 1.48810613937293
-1.10399080119893 0.800140340080942 -1.19293013140847
0.680157883690711 -0.799133092911387 3.457887182226467E-002
0.418020467273103 0.991387391172471 1.16002139431884
-0.405986902287855 2.62952343267516 0.262255695768497
-0.248121560252821 -1.561016411213220E-002 0.554587597903770
0.621186888924581 0.362582123032206 -2.842525146200087E-002
-0.503655842360509 0.695938051572775 -0.474285035000497
-1.04097708434417 0.831928050821962 -0.185741879399175
-0.134824036411799 1.21522336374721 -0.895888247090036
0.361317590800317 -0.358226755959175 -2.827003486321825E-003
0.207412624575893 0.350972025449534 -1.86031301117612
-9.605949819930266E-002 1.53007074729041 2.84283949427154
0.352936124455689 -0.514425421051711 -5.479217292030388E-002
1.00286125281840 -0.225563537695339 -1.17729312732427
-1.08767744391929 0.725424886633251 -0.411313941036017
-0.360532260932025 -0.626289283088754 -2.376793996782226E-002
0.844405970683649 -0.248376787786808 0.746608685263058
0.527268477047858 -2.13785336856164 -1.57473286646596
-0.797445286661477 -1.67937636196196 -7.276408109834694E-002
0.196371939116060 -0.848880422283096 0.335591576842713
1.49731894911230 0.367482420703027 -1.85827839072245
-1.38534742820361 7.117592546872943E-002 9.463827026894484E-002
-0.302039243381706 -1.68881579838318 0.439174289699153
-1.01848837136645 -0.804791562160597 -1.36839279421726
-0.455147599680669 -0.900488490236267 -0.207294390182457
-0.104917609189429 0.120540148617710 0.758926883713597
0.141862880914740 -0.444060742894201 0.786287710292593
-8.216687405681476E-002 -2.428227346410682E-002 -1.29335771964201
-0.919253682232151 -0.466814486694591 -0.896446577604882
-0.278910760291286 -1.04838187516421 -0.659726963842636
-1.78094825391751 -0.116559856652154 -1.53696062071133
0.571113606658381 -2.18681825074007 -1.02611772147390
-0.630159709957740 -0.234506033838730 -0.508025343641069
-2.99002860240142 -0.777182643927424 1.60406033060410
-1.34203213198691 1.01556306353631 2.72779255029407
-1.37486991793051 1.96830941904125 0.611709905413316
-0.507537474441456 -0.324645011623891 -1.30197579145626
0.167257597534691 1.00681794449717 -0.746394609807961
6.917330054906470E-002 6.402173802774194E-002 3.031362866273145E-002
0.420905420142088 -0.371627852156175 -1.586210130385299E-002
5.099159350879704E-002 -0.174485373164154 0.193856385393974
-0.268282955996610 -0.792756719028749 0.134247950678807
-0.555434149746845 1.00052631969468 6.019289352700230E-003
-0.175295936060119 0.269381235262186 1.458565256369402E-002
1.02460732253610 -0.138979651409854 -0.137933904761461
-0.540147674330617 1.11612623055712 -0.187915410146720
-1.938696644679707E-002 -0.522482863154926 -1.51954559613183
-2.277809462377466E-002 -1.03647270679298 0.695877920253872
0.631748712415994 -0.457597486177949 -0.959425686690014
5.734240459901768E-002 0.354220429560893 -0.492943316252287
0.796980308874130 -1.37802105738604 -1.51600996072483
-0.921264643713334 -0.571978738663321 -0.128821837543020
0.278179747982581 -0.126137486805890 0.752851586584674
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.5875405736658 -18.0762311031994 -41.1655311791394
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.700614930110011 15.8066865095829 11.4557757364728
**************************************************
Configuration num. 124
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.418547181435861E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2625328287894 0.367070950317797 -0.104439966765287
-0.470837130034961 9.67934774396925 -0.404997490971403
0.337877656097603 0.550129224192360 13.5472958437603
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.65498335919370 0.345455027019874 1.02177416929900
2.20787070808755 0.691222969291790 6.21489516997119
4.06798383056927 2.84297906703021 2.74074468399033
1.41940196336465 2.94423177151677 4.26846170751869
4.77809011766369 0.678151282086730 7.76151905350916
2.36730575152872 0.729387968894857 13.0140944902490
3.88495135987718 3.12376395156561 9.32195529787212
1.57238688734262 2.97942308884384 11.0885347810555
4.47995005900504 5.14930894385429 0.938647600202356
1.92055090822033 5.46666515980914 5.97002579067865
3.70933291753957 7.80441924546471 2.45550803507640
1.15334765441210 7.90040461690941 4.09654710840200
4.53705622395302 5.47872006759444 7.59651111911080
2.30460694332179 5.53471580087992 12.6866160818188
3.88434284868015 7.95906291590129 9.16201809203047
1.59183879838584 7.81873761719142 10.9805736741860
9.85442810088651 0.431972179414157 0.897894002403768
7.43697953921430 0.738250901304310 6.08551203961401
9.23003724075871 2.98912202187683 2.59336787159424
6.85795336853494 3.13743410735388 4.32304195507976
9.95303484108065 0.934799570687052 7.80016993191952
7.48814877210459 0.964357761787717 12.7607565203148
9.08315171894826 3.50726867204491 9.27528737878546
6.72018124684332 3.36847391840722 11.0306651788615
9.46508638025316 5.31823430593605 0.734671792114784
7.13644899807074 5.65837249070671 6.00587201784664
8.63650600371239 7.82892663103527 2.27664173167416
6.27948162097152 7.93526405591755 4.09253540516787
9.63626562454483 5.87050499337011 7.61478141081662
7.33442512232319 5.87287898386332 12.6000232266184
9.07402701374646 8.28655039689505 9.24791886869093
6.55810450364605 8.12710188955615 10.7391660712000
4.08378844720872 4.45234187660235 2.35729842891808
2.26882052507527 2.19421840949193 5.59252248231522
4.56186526441057 1.91203693796441 1.43549383392970
1.51635651891756 4.51447933924296 4.74737435516867
2.40815412798283 2.66125333845824 3.01256027645791
0.570435655299332 9.42262889839940 0.298201974649205
3.77611803321188 5.21026881892763 13.2542926190529
4.04766701425077 4.71339957486732 8.85420270243539
2.13696134234524 2.32988914451779 12.5805536483053
4.48962870111860 2.25947116140595 7.98854436326410
1.91733150065965 4.63505166862391 11.3815627956085
2.41649690632256 2.51760163213396 9.76347379110372
1.17887352963026 0.403857357267578 7.44060248102832
3.51353324356150 5.11079618780523 6.28054138785965
4.06321885029487 9.28588847324489 2.00344051229897
1.75082177053828 6.99468948061792 5.38405877797609
4.24732778607600 6.79009033248243 1.30509596074366
1.15809472415008 9.50362091124160 4.50552808850150
2.07720634596210 7.77647516189767 2.72766704040025
0.784065991433112 4.84856484438500 0.354733927148092
3.04155061617189 9.61286578107168 -0.413177407218672
4.01016262734263 9.51888241282642 8.80651156548401
2.46602035346025 7.11959125627586 12.1841246613291
4.35418537649672 7.08874704310619 7.79930428876646
1.59108967838521 9.47175953620032 11.2749527956017
2.23922212075153 7.65448956215152 9.47756176692930
0.960456316874865 5.04833597393101 7.39591134236206
3.20518036171129 9.77443613993392 6.17754821859880
9.25640360449500 4.56164872686785 2.17133015913361
7.50202951929168 2.37271986980315 5.59122614719160
9.72764478501282 2.02938585578690 1.42830492170433
7.04817036283892 4.74987383403033 4.64067194447291
7.67543307884403 2.75771993005340 2.95230328202041
5.68922421274777 9.72942370040526 3.330175648805436E-002
8.76273356163145 5.36387673054446 13.1130749615408
9.31303054259032 5.11925949163588 8.98593212143336
7.35336793922171 2.56986032636305 12.3563307450974
9.52374907803615 2.49549360503044 8.02398687496243
7.09972090067606 5.01978900692210 11.2155697465161
7.57108560622502 3.13479292537188 9.60076987126470
6.38207669691801 0.554208436768142 7.25507058114084
8.63321247220850 5.47101422082355 6.47900359724855
8.92440127967736 9.40515188875104 1.88989270245259
6.86287816521829 7.21562320482989 5.49749994193325
9.14737637215470 6.90303040448135 0.972677954834785
6.62373438527816 9.50259001033108 4.27362908822499
7.03393657194761 7.67557628703208 2.61611160231871
5.97571780584762 4.90991636457641 0.251547699519738
9.16016298214842 0.858741796140051 13.1283201014620
9.22250192883038 9.76779099001754 8.73881576241529
7.08021215442156 7.45648029317215 12.1321275183608
9.60214287857943 7.45589956393342 7.89851337923550
6.60887997564541 9.76503989801841 11.0475490558564
7.48689948019854 7.88138469860991 9.42034035179742
6.13546697599674 5.22548627846736 7.20593101543931
8.38561458476243 9.97006444486183 6.25341623077937
5.12814330727505 2.43389042286273 4.13541528987439
4.88439831624611 2.80134985923152 10.7698819159263
4.52441232933961 7.38766482672379 3.99656648947149
4.78866319184092 7.66879622732479 10.7227169993921
9.97648366802058 2.70760057951803 4.16126698668848
10.0835241818937 2.98619961402486 10.8000604672448
9.61067517825690 7.51730926074225 3.75552409648459
9.96134041680394 7.87173104719719 10.9271455227901
9.86394128733897 1.59978132806755 4.45476348535455
4.41926409481620 2.66617765010192 5.05673777098710
10.0808982934052 1.92766028587862 10.8212880103018
4.40430689935422 3.19199590875658 11.8453922079093
9.54024752381828 6.52870746269054 4.27831548073437
4.04777425065919 7.98248567465902 4.83093578793710
9.75307096342230 6.86878758962199 11.2693329457373
4.34396567579197 8.29232114491178 11.5327309266626
5.42672676257122 1.30396937306911 4.29457765023435
9.50312248926550 3.33213517731546 5.03974813094694
4.96068341006783 1.71816578133397 10.9305556493975
9.61606951011841 3.31323216340415 11.8473062678609
4.37186710791728 6.23834561016121 4.31024579050818
9.05467029417247 8.04006606923923 4.61601430227885
4.51017138300082 6.75101008890893 11.2316514608893
9.65735421923553 8.57806503036507 11.7038621931570
==================================================
Total energy (eV)
--------------------------------------------------
-811.096802606055
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.68956095839551 1.60655043742857 5.486751029756210E-002
-0.535176359138077 -0.250278240675642 -2.14588788834450
-1.10522044783983 -0.982735616393530 -1.04034477343932
2.13475783375285 -0.661218850222293 2.58653322973089
1.344898560169661E-002 -1.18271909251608 -0.335706439897332
-0.946941770210392 0.447501223186932 -1.68913950029853
0.731010831251996 -0.351948978348494 -1.13541799292140
0.628182194254054 1.32076189264922 1.95564038673574
-0.412788646880408 1.99333887314310 -0.940350799165345
-0.239803594999272 -0.147455140481929 1.58212664995725
-1.02461848604956 -1.69831737056843 0.646251899755208
-1.11969184868332 -1.14109895570829 -6.049379255687905E-002
0.166332196006694 1.47211527376261 -4.00220499352018
-1.52987741706608 0.534372796174596 1.01439950180805
-1.54744936223568 -1.55783394278443 -0.228441569890994
-1.70297511205244 1.19878189637471 -0.474777537196701
-5.63559588916382 2.87836695444056 1.88753208922125
0.272825024359670 1.16561068930924 -2.70758158360576
-1.49950234627951 7.753492523424130E-002 -0.394204753262700
-0.812051845395078 0.155333664293255 -0.902661220623816
-3.08747448145796 0.111771207213198 -0.707352449154275
1.61775901275401 0.988094142821815 1.266336303960475E-002
1.89938175401463 -0.584877915358296 0.690397431214363
0.125738036234309 0.574191289641683 -0.821874857574275
1.08263855261829 0.630466054181176 0.115432034378939
-1.39854465616558 0.946671202075572 -1.90877325592012
0.131496872253357 -0.218251016937096 -0.497724488923120
0.391631643158441 -1.53728269782219 -0.268445872729363
3.42897308680711 0.606746266970121 0.684669982415482
-1.33401749311671 0.532095826625672 -0.886689797786321
0.723416368343137 -2.54857877784621 0.584316071357863
-0.386852837325734 0.550978425716202 0.659536155233849
1.13565048395614 -0.557951881342689 -0.749374473302004
-0.643408409606032 7.593823641481502E-002 0.199656113561284
-0.757461484182304 1.36666998619782 0.134051293280311
-0.688478148594999 -0.663135226371007 -1.08311623528772
0.717706811443912 -0.243635610591714 -0.507450116870519
3.98067760500818 -0.780973309844132 -1.67305767075800
0.925317599859977 -8.255322059595485E-002 1.23353752429305
-0.938210472394366 -2.25425487043981 2.38357539866172
-0.206407804011565 -1.09997136111510 -1.00472412084034
-0.779894776754373 0.560435320883626 1.17654745127655
-0.140364399548203 -1.04215208720243 -0.154176555964218
9.493482189274664E-002 0.671355506274887 -0.598645771435447
1.53432517343993 0.235365793857037 -0.326964066843675
0.435983585137003 0.487880006783774 1.28136703727547
8.874168556915232E-002 0.151265529189145 0.739098273848673
-7.877708660247336E-002 9.125812922571051E-002 0.235683219803416
1.718488442253210E-002 -1.82150505337139 -1.34507425147914
0.219180502990512 -0.883209725263560 0.498057986705891
-0.332342292379035 -0.386809387640390 0.281806236861063
0.399457382467669 -8.641252250493255E-002 -1.18857277389814
0.477465541101255 -0.356073409228414 -0.561975946893772
0.910299383738449 2.08032067260939 -2.29288976122868
-1.01075553168742 -0.885468006415136 7.524481942913190E-002
-0.247409521791601 0.731316142285380 1.54266730924078
0.674772771115931 0.412508312919194 1.01465459953226
1.06163111549647 -0.168151616884158 0.100051412197299
0.484326645542601 1.24783796746543 -2.55540323758392
1.73293216458875 0.815420977540718 1.59806121715213
0.787543815500625 0.562866782985740 -1.17485476074366
3.937807819102263E-002 -2.36802314679911 1.46031501930752
0.578770714203799 -0.779886407624916 -1.52482619287077
-0.676318986069456 -0.430608642464010 8.556361610024978E-002
-1.99732064209866 -0.174253229116409 7.458349014801741E-002
-0.181854915176090 2.104824879163818E-002 -0.100446979566590
1.51727546869773 0.238119192293792 0.536635898058441
-0.592773008938471 -1.73733826591234 0.865367635269262
-0.681884695984251 -0.114433758363565 -0.828193961974300
0.237441386013651 0.573811592789675 0.313619254527359
-1.16762050717769 -1.30149992933660 0.504476948015720
-2.06054163378685 -0.512483182720088 0.905439460446776
-3.14065078037714 -0.411514027752737 1.38760807044746
0.358856308933046 -0.538591791627765 -0.793354744229579
-0.239240036387013 -0.904347481190831 -0.767637971230604
0.248920392349506 -0.635083094159864 -0.260986609853944
-0.697209846057047 0.612620803256821 0.665919553333888
1.135505389364070E-002 2.10781816611409 2.18744959719222
-4.295387146078861E-002 -0.789848204790758 0.507406486684229
-1.41299982833820 0.265145141656441 1.08192409387516
-0.959613667480271 -0.638218913735528 0.779113087900770
0.300502901279242 1.97028563231738 0.531607543926193
1.25997137060304 -1.46993838452496 1.06239801522232
-0.263948496954043 0.432351227940952 0.815892254170703
0.500857779277635 -6.816822412387874E-002 4.836253574925449E-003
-0.471209502206563 -8.743802941892427E-002 0.286867701475031
-1.27019785826451 -0.194706564479423 0.229896958855019
2.06037249086679 0.546257774511614 0.884148041810340
-0.225379084129240 -0.788800490847232 2.71259652314279
1.64526306755772 1.44482758194729 4.06562503605011
4.025574055256100E-002 -1.18063986574214 2.04003976967127
-0.177375998271967 0.343842739056592 -7.117205315155081E-002
0.785567087723442 -0.221579013849596 2.90406204913437
-0.906663907886362 2.09747769607543 1.37490691337904
1.05488027910298 0.705206760766775 2.84941606887673
1.23898668948931 0.625583567893381 -1.60826291616688
0.420771206661817 1.43872891849128 -0.555388399288910
1.51369516185359 -0.174749924041266 -1.27141101849191
-0.300938518568587 -1.61968093195063 -7.699028748891799E-003
0.818241470501176 -0.756554583905498 -2.64450711188965
0.468341141868683 8.421641950043937E-002 -1.10445126667023
0.230042537381499 -0.497382117432560 -0.480733910963232
-0.316620728442027 -0.570249201860780 -0.119516848949887
0.291223009638811 0.554245895496499 -0.618674040006816
-0.948032986776050 1.72786500621518 -0.814604475710437
0.701850956070777 -0.983969045483236 -1.64309793767298
-8.233639348337589E-002 -0.227330772171625 -0.125090999952312
0.680326505353185 -0.450317436504707 -2.12759810717095
0.490961163377358 2.39249288621233 -0.792235988726155
0.539998423124201 0.192757950407723 -0.997065678757289
0.537648147107957 -0.923352570958246 -0.534223569309240
-0.305023527518501 8.289081081116238E-002 5.706592787943605E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.4486820537223 -39.7845731695153 -54.5509422002012
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.86950792237425 -2.70840787849340 16.2599402801462
**************************************************
Configuration num. 125
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.418547181435861E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2440047753195 0.380122517549971 -9.528889331726158E-002
-0.471690763527137 9.68767505915803 -0.422039613121343
0.337671823654567 0.549794089743089 13.5390429363845
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.69767511111254 0.378630893317929 1.05141711840792
2.20915487091053 0.654598840733918 6.16998508905998
4.09017147642365 2.87623411589415 2.73560632222142
1.48658637922898 2.88103620019034 4.37268966603569
4.78181016879539 0.695803605079413 7.87501348350198
2.46535798035850 0.712281167862342 12.9922681407142
3.90733798645436 3.13741300341410 9.35293864675467
1.61593861636020 2.97777207086253 11.1799364425564
4.44229291476563 5.16591980095751 0.843401330776036
1.94298891228022 5.46930786726046 5.95069644235991
3.62625779823541 7.72285094242525 2.42991746312048
1.09392814239515 7.88771970844389 4.09785426720814
4.48078806934268 5.43779453899957 7.54154201874497
2.30708334422695 5.55514360850915 12.6995390761921
3.78551629019842 7.93622012164726 9.04216789620783
1.60594836199879 7.92629068948307 10.9339283043451
9.75274168629027 0.460651449453231 0.967759790988316
7.49439661462224 0.817011977553042 6.05190872109942
9.11183012668237 3.00085230746375 2.58054944486016
6.74543356264767 3.18104747093728 4.29318973465289
9.85539642695019 0.944158240434244 7.85946113452075
7.54254193198762 0.954375384281887 12.7554889231137
9.11370502330083 3.36231277048707 9.31753310646186
6.69102341230092 3.39332914068336 10.9810942176305
9.50402997164984 5.35934060911496 0.746584444153742
7.03288549961632 5.69372410663093 5.94875654776165
8.62804957571915 7.81220227896747 2.27542288272760
6.25805979024266 7.86881672730427 4.03858730946006
9.69214846903203 5.84465236875276 7.58711350916490
7.35881320248713 5.86573069211856 12.6439969374296
9.11737679926046 8.13465600096344 9.32999683815823
6.52791725922068 8.15211064737045 10.8322739626912
4.10546857494827 4.51948177724696 2.32258147561254
2.28960422047284 2.16390092231458 5.59085563661508
4.43836658514258 1.94905529670291 1.41128257895829
1.51525523802938 4.48553217733809 4.76968617298451
2.40692023217169 2.68672093027792 3.02608365485196
0.608926967232341 9.52546883670586 0.234828059038101
3.77997006777336 5.13834403275034 13.2783183517643
4.03048246823179 4.73499490463322 8.89010656900588
2.22772929992244 2.19006657797457 12.4117342564262
4.49132347459298 2.34418756123292 7.98784217971160
1.93983421626779 4.51062503244309 11.5056976454769
2.46731976677501 2.48451047374512 9.78482628647878
1.19629295290795 0.425351353248747 7.42390448722611
3.47260331314642 5.10625541224518 6.33704954135648
4.08934616251198 9.30204361168739 2.11043173349176
1.81648052422936 7.03745077555110 5.40930544405575
4.23285800670131 6.73550800940038 1.26641814568384
1.22008302893758 9.41790487441996 4.47436332705343
2.01140675573951 7.79471668430673 2.77240868210194
0.808880560192904 4.90617764545907 0.304788986794113
3.05420079986443 9.52524806439294 -0.369081270038951
4.00562589088968 9.57622490028736 8.81359926880049
2.45856469140564 7.03220864390541 12.0530588812089
4.36188943987410 7.04166973145808 7.79821570900774
1.70780927180317 9.46089363289471 11.3139603498816
2.23241409628402 7.61263612778532 9.39427811790860
0.937593402411903 5.12539329690573 7.18671193070010
3.35281425029253 10.0056610673069 6.14466919763340
9.34376401508234 4.53455489595420 2.07823182813459
7.47121092787648 2.38231041724528 5.65429558781697
9.70405161414325 2.14831390001519 1.33359055190735
6.94853798094749 4.75666529075292 4.60463194991723
7.49661414405934 2.86052406473983 2.87786928784507
5.60962560493213 9.73627074921660 -0.143410752805507
8.82624373403539 5.42732170195462 13.1115076024932
9.29228381468977 5.00477042171862 8.96728518683335
7.22828289307008 2.50920543680025 12.2790594578765
9.71794237936270 2.56854770179788 8.07231050419188
7.09380075561051 4.89926031593472 11.3672551718694
7.56400230173912 2.93307825110102 9.67869625150612
5.81707955260080 10.1786654280836 6.77501176043275
8.60079913094019 5.45186747665918 6.29572658852257
8.86781516012626 9.31798376535323 1.87564231023508
6.87108755520839 7.19940267223788 5.38700586284350
9.07692540385102 6.90532029537425 1.01014307162768
6.57526022496486 9.53460112374930 4.44132819216757
7.05720569164304 7.48017783895540 2.65920108019424
5.91036985496137 5.00643216330521 0.353835826225226
8.58635755330174 10.4073869418380 12.8442149892415
9.17742883738805 9.85751297089575 8.86553147554567
7.09086102650906 7.35474245089228 12.1929570104809
9.48468786328423 7.38669491011968 7.93459229726986
6.58283222666258 9.72488450428880 11.0598348563369
7.47427788801639 7.94735086810824 9.52112911008502
6.02533582235233 5.16173880664287 7.04430468933984
8.39953537920359 10.0000245403656 6.26401624846870
5.15206504404952 2.39767199991319 4.15506298697556
5.06701895042473 2.96829002019136 10.8463855509125
4.51236487738382 7.20785272569747 4.02427437826600
4.77787068938806 7.66082864705470 10.5921897050195
9.99799286144754 2.78317763633617 4.27408650265912
10.0722273494052 2.99160014628848 10.8032780593569
9.65702897899681 7.54896588241015 3.77131240359878
10.0900411598246 7.87674337589825 10.8279570398290
9.87273155747109 1.66623440238370 4.45326613916528
4.76189616815754 2.51870998936329 5.17083694568533
10.0531432779553 1.86937587735718 10.4447207233821
4.39574038353651 3.47114182458329 11.5967572720290
9.80698564706783 6.41860278880822 3.69032638778454
4.06490038632813 7.60701547460767 4.98500786665391
9.63780231936732 6.79035947952621 11.0786245400168
4.46732756281985 8.40936007600162 11.3050057927354
5.11833052419108 1.24685363725383 4.21693011858526
9.36740447807441 3.43150387766268 4.97107191947140
4.94499689240851 1.88821831213388 11.1368808436983
9.45044776650528 3.00178566599895 11.7497396065301
4.73396353235877 6.13226079715354 4.05344261103884
9.11058592243384 7.72642075687985 4.75043122840985
4.47431122368497 6.79898699065323 11.2375755325468
9.60104143738533 8.43655833861090 11.6442459620296
==================================================
Total energy (eV)
--------------------------------------------------
-811.699595119029
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.117881112923752 -0.143901375759737 1.36289329246308
1.37776045348728 -0.524541375114699 0.190130735939765
-2.72215503299564 0.742426528754159 0.123851852411573
1.18453166887037 1.31601564402334 -0.150422975284457
1.18907761401748 1.51926977379537 -3.44250257890182
-2.00050510142215 0.616411342090191 0.285716271149405
1.93158573636151 -0.472697052407921 -0.525177755753458
-1.06687724676614 -0.644536641238084 -2.40952541689136
-1.05030122472603 1.07059514190399 2.72453849586861
-0.420288842484173 0.866212192515813 -1.06400471519291
0.667787998883058 4.504144951003156E-002 1.49306260464811
0.389775367993062 -2.44243749508040 1.10306053831725
0.629674169387778 1.01168331724516 -0.882839386137117
-0.405983390276864 -0.562315679434573 0.150593877939311
1.60624063066994 9.293700266200634E-002 0.901090563023006
0.603373966921393 -2.35066502653685 -0.958960085482141
0.773235216255222 2.49979384177730 0.364888391682140
-3.13361613302664 -0.558528873328196 1.53504107085543
0.479333030769647 0.314648268212006 1.49146200791317
1.48033621177214 -1.40894153058528 1.21866330861776
1.54651402609373 -0.715053702643408 -0.528481328396267
-1.29274217964746 1.86113427631724 -1.96553649713135
-0.379357174128312 2.50527258187726 1.07939893286529
3.54820494263342 -0.660511572633523 0.976288221085492
0.945353180096015 0.736537847793798 -1.10181799099395
1.98610939086911 -0.212179566063035 -1.67092848778318
-0.207846628566678 -1.45906795981248 1.73941437836278
-0.234294142553439 2.08154060547913 0.852373940815103
-2.04937908307131 -2.24137125247819 -1.01640465791412
-1.98926388949290 -2.00285970263916 1.09651239402722
-1.84444541894429 3.43177052257276 -1.70976318390861
-0.337824087787678 -1.78741563774577 -0.706386794840450
0.982150183449284 -2.08167860638981 -0.258842881880562
-0.100216979755916 -0.424672054694615 0.840613772737562
0.326491955809876 0.213934815097240 -0.144706231689774
-0.194470539472428 -0.376504860840961 -1.08938295996008
0.973220544966567 -0.331009921722160 -0.115123001702413
-1.43635341449861 -0.282155369238173 0.153527135945255
-1.18347919266926 1.220339930543085E-002 -0.804464352060656
-0.533874621751413 -1.25692188084588 1.23043016805802
0.819701628200432 -0.478136328192520 1.63521489698049
-0.308586836456973 -0.495397353674064 1.71277103588142
0.184187120576407 1.28490261816329 -0.110463553030638
-0.442660851137804 1.28339944578261 0.648059443791019
-0.680982334202159 -0.133294030274111 0.157362116027426
-2.141088809676127E-002 -0.192315652542162 -0.225681201175655
7.068039677137379E-002 -0.591053424751252 -1.39098485998701
-0.576417102542153 -0.354954649954287 -0.297468686781161
-1.14059711887110 1.05054095007330 -0.657929976718711
1.248736340713644E-002 1.93324425912733 1.25379899283264
0.858495288408827 -0.968580363861685 -1.57195447021155
-8.552376571935094E-002 0.203151570088845 -7.663222741738157E-002
2.20186671500350 -7.239698949549812E-002 0.548665406898098
-0.100916792567270 -0.663361511101101 -0.426237162583682
-0.845438203624631 0.523838470680552 -0.136386961984251
-0.353769099446929 1.01824154272101 0.360247924425050
0.122831262709442 9.979090329399840E-002 -0.815355281187651
-0.875315057218699 0.380144771333890 1.01424489612256
0.223083676067893 0.349327756565169 0.503395952592079
-1.95112106290087 -0.594860924917665 0.390004798294813
3.165299483527419E-002 3.820069796462066E-002 0.875320040014931
-0.355901931994204 0.692417087922243 -1.25214634674589
-0.450349468951370 -2.68222762315730 -0.521623823985429
-1.05244649893675 -0.407960752791817 -0.483450338643384
0.706786932189250 -0.338260065145681 -0.497815085105690
-0.742146501331559 -0.130353276012946 2.21873065146356
0.595064711976414 -1.461526821580766E-002 0.112641772183781
-2.724500655800843E-002 -0.356742307248915 -0.997660057271604
1.10906806051931 -0.941095418604676 0.692058513249488
-0.350554292700942 -1.15449360755127 -1.07282953913349
-0.429745282591606 1.02228193816235 -0.223423636391222
0.307178553555899 0.409504733914520 -0.913376731511992
-0.168530738654868 0.510029119183121 0.950929824445407
1.77974407247946 0.623845051174916 2.53242104865556
5.744388547283375E-002 2.54706401483385 -1.38498250174201
0.211016714168706 -0.315300280933916 0.903666138179692
0.200598429264455 0.129608543074014 -0.139724961327114
-0.358393959144266 -2.17322267779642 -2.31143679847292
0.124281563236110 0.356825483950477 -8.374496305191628E-002
3.26360581366084 -0.330999290932289 -1.80387016489721
0.356778226929278 -0.187564510693825 0.156377765557385
0.429891098881563 -1.54847870559894 -1.736002493260022E-002
0.285422211261653 1.81313516161634 -0.761429393191648
0.382599873591265 0.853238682565242 0.441412642996203
1.07819361310919 1.47671358405539 0.816984719898868
1.20693106946263 -0.954613342111768 0.147956978655627
-1.38475461639583 -0.214141373789981 1.36790798637574
1.57677051317316 0.584509088145330 0.924966026961306
-1.44301607174232 -1.32084832424762 0.451315137273417
-5.84204633762552 -1.15696071552815 -0.529662678274501
0.334128020250791 1.59279888941899 -0.262372814549355
0.247341639287412 -0.734816649856841 0.532766399208182
-1.85405167271160 -0.752938185687540 -1.49791015953431
0.218837512765673 -2.05541360647533 0.619076385614933
3.940461112298400E-002 -1.26302028505745 0.706643665630449
-2.04464819285362 -2.41318206003238 0.907544117640358
8.668945050114471E-002 1.13867374743037 0.205594953256495
-0.848053614239068 0.774331275962205 6.755226632318105E-002
0.374817036705921 1.09499788772456 1.21739452086873
0.826310265351693 -7.581342096540930E-002 -8.458699056746416E-002
6.141166263522153E-002 0.921549433558204 0.526576815197189
0.258996935946137 -0.547233960742232 -0.949061360649645
1.71165886687689 1.61958182770637 -0.446467309472853
-0.789021995937569 1.03739660373189 0.378470805583859
0.733440083012216 1.30674045971462 -0.686993354551480
1.04163982155735 -0.908212671717138 -0.457035295742020
0.308630204029410 0.547807129425609 -0.274415704701656
0.683106928405777 0.217280473918207 -0.855675758646799
-0.444162517414903 -4.927335293758222E-002 6.361207912764770E-002
0.353777599504903 -0.161109233370646 -0.974513240523171
0.549188493985989 -3.018515894761947E-002 -1.05454611322736
4.426611400945460E-002 0.302293401253484 -0.164915723738913
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.42883545006859 -13.1873533152536 -22.8853960216781
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.88214833221902 12.6959150569679 12.4874734968882
**************************************************
Configuration num. 126
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.418547181435861E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2203987471969 0.378253802040525 -9.000271256583109E-002
-0.472718646813409 9.69981415941874 -0.438825573383734
0.337265225371471 0.549132070239856 13.5227402684475
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.63193911185551 0.433147670269427 1.14658668273396
2.23092124339820 0.622913822804529 6.27660242956594
3.93997980172340 2.83056650203577 2.69943473490405
1.59600822964658 2.95366874874780 4.41275421022207
4.79539420612414 0.840579134257040 7.78093651647052
2.39278748909370 0.714891860397657 12.9581784205758
4.00644968390031 3.10192235049849 9.45062761606344
1.68152817061445 3.02407862179979 11.1259021646685
4.44366297404712 5.22752810792303 0.910086856371935
1.89901627749207 5.54813523524824 5.91022818399115
3.58970704581870 7.67437026044942 2.45584390396360
1.16717121256323 7.83399950099034 4.11993733494115
4.39399867682040 5.44922042887581 7.58226363402351
2.24251947018740 5.57364940299817 12.6989194336909
3.79433181383676 7.99120120328380 9.01387584797913
1.60567524373572 7.85834470764756 10.8188355437278
9.69457396321384 0.544733660658559 0.957918831499778
7.34884111686762 0.767592570804401 6.13073576779504
9.15717277004059 3.01048111271571 2.61244017469708
6.67940241214494 3.05014335766852 4.27540512778064
9.92531387504601 0.865951027968686 7.79589170506802
7.46344579725139 0.987661500117791 12.7340832739277
9.15720483493465 3.31381050407873 9.36829134520850
6.73813729744261 3.29642756327438 10.9694371595445
9.48078854240094 5.38232708824508 0.718730278783848
7.03712251606572 5.61983986943245 5.94069486396784
8.65434329797784 7.77569440781039 2.37857498362346
6.28838330005677 7.94320606704765 4.02273417155816
9.61648096012735 5.88250125135870 7.59468740223407
7.31439757023023 5.79588567312201 12.6616119390984
9.05293476435558 8.29231508089733 9.27376895629716
6.50538046724583 8.11315152281360 10.8578810758200
4.11158166592070 4.39622057058908 2.20000325015981
2.29375282888872 2.20274934753790 5.68523014263013
4.42165485368279 2.02618947920989 1.30045611284805
1.50707827178282 4.58016159547978 4.67574628222590
2.40674078866630 2.68208263454977 2.99865922888877
0.481022071710352 9.61092067178564 7.718394296620973E-002
3.32034683022486 4.61082605049394 -0.177524808302758
3.99375132090724 4.62814067612431 8.95035663080958
2.36807040371260 2.12342293294871 12.3603458425828
4.58272953783058 2.31590301095716 8.17358831809966
1.91594611060039 4.55475120713170 11.4759402612409
2.49115145601483 2.64311202196582 9.83480081176904
1.21222498676788 0.377932681848225 7.43197353831382
3.40256368568335 5.19992976551161 6.36127841038603
4.13645238463018 9.18155356655121 2.01699340811209
1.87420730220395 7.04533073830938 5.24859334560119
4.09162446537998 6.81464498206813 1.16924212036893
1.29669260245204 9.41212822195210 4.55480737302241
1.95320420828119 7.73966697607924 2.71108233008275
0.735753837921222 4.94881158309947 0.231492147273150
3.05826811811316 9.55486295539036 -0.269905895127154
4.13745638663722 9.60732692258888 8.75671680099462
2.39482380107077 7.05789359989833 12.0535309315758
4.40768507696829 7.01770012684147 7.91200401176084
1.82309793713688 9.49527472039645 11.1557153150843
2.20900328400662 7.60149097093292 9.29174432277204
0.884560781125717 5.32312270720984 7.10736953112376
3.24566729163586 10.0915810376641 6.32949808861434
9.33383096811841 4.58562631439890 2.15575758618637
7.37654515516867 2.33245556038969 5.56669244148359
9.65859653176613 2.03767771825090 1.39450829772389
6.85343085863339 4.70958988598526 4.61208798830557
7.50598170460948 2.94757508868211 2.81979685677843
5.56746338752889 9.65227830795719 -8.966144628717825E-002
8.81634945375293 5.41517304845064 13.0445907295276
9.25383239224060 4.89592058694246 8.86106448717178
7.25431331627219 2.55154368179338 12.2886469314957
9.75812484038617 2.52033760201502 8.03750204779455
7.07847743907851 4.91229117469631 11.2820866149328
7.59341363614783 2.84734380439295 9.68690366683947
6.25735183233284 0.525379750392550 7.27786766263350
8.59872531862500 5.42571621597906 6.39718714485070
8.75649954911828 9.32176380000063 1.72292899124360
6.99465996944288 7.22260320412252 5.41256239161423
9.02204258694517 6.92146239285231 1.12167791279417
6.40962569938238 9.53063396456113 4.43527119333298
7.09178744175803 7.43715006892436 2.68950657755444
6.06834849314616 5.06972019860631 0.370450996585732
8.49485217966554 10.4599130310741 12.7944775405208
9.24792013698215 9.84940979558287 8.79759289991195
7.06869477528405 7.40335154776447 12.1940444024760
9.49841046308237 7.43169529753851 7.96485437813277
6.84536522091099 9.81226566694742 10.9979256088587
7.46812870329468 7.95574717823100 9.55976816581814
5.89180380716784 5.00691328750694 7.07612908398832
8.37090223479358 10.0617344236837 6.32432771277700
4.95925794920491 2.38015295859613 4.06922725736680
4.92900631697466 2.96560827954278 10.9964456888516
4.54545940536179 7.30260876429440 3.94103376910140
4.68298585258840 7.76148991496847 10.6547794151255
10.0607411593380 2.77322437163725 4.16173485359959
10.2270546559567 2.83173462314355 10.8815468580759
9.76180304342825 7.44574672399390 3.80833731871955
10.0996707358831 7.75048517930282 10.6927658719657
10.0252493157718 1.72266337577089 4.50680718503446
4.39944480213045 2.57031405558057 5.03992096410240
10.2217341628443 1.65533750305069 11.0560479678438
4.32528225103863 3.52778069606987 11.8244375353490
-0.172928137638145 5.96612883271110 3.75437322766613
4.02157297876711 7.61811944919702 4.89637368307303
10.1437727496021 6.59149567325467 10.8380336378790
4.12408318192880 8.31252840169464 11.3696233162653
5.26827178264181 1.35176444660330 4.10031527016412
9.58993458437344 3.32410609845045 4.90142157894781
4.91311315462605 1.89724819375785 11.3861462681627
9.73858939476526 3.17409647070759 11.7326253125739
4.62479576550399 6.20130781693332 3.70233394689679
9.12884239226615 7.41753253821824 4.75613353830818
4.61834212771176 6.71901287309916 11.0328482013334
9.42619068178955 7.95790989569295 11.6011851921366
==================================================
Total energy (eV)
--------------------------------------------------
-811.681175744056
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.07326821741887 -1.85995034478140 -1.39966981801693
1.921200743082298E-002 1.40669784058457 -3.13134677923078
1.96855674389938 0.663717747892563 -3.00697772888295
-1.29085569152560 1.603706197337078E-002 -0.434926624795276
1.05943512876908 -3.20704202436586 3.72191526572755
3.09238161147073 -2.86074285511869 -0.253512620285111
-0.461428973017879 0.140390288819415 1.08855179513244
-2.242045131014169E-002 -1.90596432956031 1.71946564530371
0.508666675109585 0.644484326617857 -2.46782167564009
0.244849797225751 0.301538811575490 -1.01690699835676
0.136063035967449 2.40612990039856 -0.614271304977034
-1.63878657663988 1.82373655184683 -1.70000792918380
1.42628769194908 -0.859207196849675 0.966875685014070
1.08222728960524 0.384159241154553 -1.31568307964445
1.13050822295846 1.67145318645807 2.40136390825670
0.477049898404876 1.54709615456659 0.912554869385905
-1.73218333952746 -2.26777425666170 -1.97115013057518
1.15165916462297 0.166112237869769 -0.235519735716796
-0.858935395953900 0.768167495177117 -0.461766074682162
0.326187193786796 2.39520886369831 -1.01156409947976
-0.696287597554608 2.56337631828466 2.31791715609483
-0.798099480508153 0.804481382414983 1.36950101267237
1.05133638717345 -0.321243496879103 -0.453962515465321
-0.994607812962704 1.79394877030415 1.39714028585051
-1.58791793158503 0.726222596761718 1.22202579889708
-0.510915563799795 0.312199423198998 3.542372644173630E-002
0.282054161483079 2.24823904405373 2.929286354910702E-002
-0.480331838676793 -1.45818347489675 1.65734571578165
-0.946337600885034 -1.39740905282729 0.272501526419275
0.381628568811716 1.37561837328068 -4.03946793676328
-0.626462132479049 -0.449447199200776 0.109440483087197
-0.486923952985479 2.91950842450722 -0.434866624959826
0.568432851315323 -0.581073309163500 2.03786290485539
-0.246147851819931 -0.786727442055760 0.522301157572294
-0.161032202028697 0.275427536331144 1.47290865147495
0.425388611411706 -0.918093958027330 -0.443394348247474
-2.12632674962964 -0.397779042182565 0.971176265606413
-0.631845305848021 -1.02581341465870 0.988369661933327
1.46145025838084 0.484269360053782 0.396872975273798
0.103086074438604 1.67288656788761 -1.07844731426498
-0.442144141211412 4.16204865776622 -0.884438092130950
-6.575935542938676E-003 2.11243759831692 1.827510609812030E-002
-6.986762400587461E-002 1.30525754047989 0.237000940417210
0.796074022645862 -0.401619151723896 -2.58415174493735
0.314787017557975 -0.731472036906455 0.745065206123020
-0.485608403212741 -0.363301520091197 -0.513921589249020
-0.403896427814085 0.826841683942647 0.834870525052910
1.58549404327686 -1.96383365131097 3.27427873627504
1.467108769801191E-002 -1.49602382106296 -0.238607555931700
5.670498263887903E-002 0.427997294234517 0.326126972803650
1.23970515776361 -0.610619691222421 -1.12685292850078
-0.144796060501532 -6.649923754675019E-002 0.986430426364204
-2.79827173018088 -0.187823329685374 -1.73680193906314
-0.552223378130791 -0.302654455165860 -1.69566282639796
-0.780709462625027 0.144483467749991 -0.457561882260697
0.105466715243732 0.412000457029586 -0.972129287721623
-0.283224572608978 -1.74124579230563 0.138527297040063
0.201251163403908 0.285105044613424 0.281321973005724
0.196962509050113 -0.278005442071941 0.672275325362919
-1.00240338361239 -1.57471097634917 -2.04351172596670
0.678253655591464 -0.104290032888786 -1.17223858345553
0.131966072099425 -1.45007036548363 0.551900501144216
-0.474268398713446 2.97290947165352 1.01791776865801
-0.652798574633511 -1.50958078161082 -0.427618977535243
-8.254282646423848E-002 -1.08407138671295 1.10180711990189
-0.206411986323071 1.44371105188586 0.601817856972663
1.60404075148348 0.134377356927534 0.958105003297874
0.373497691810541 -9.617733826028976E-003 0.476679628610351
0.818681142298407 -0.824311939451559 1.46520779057041
-0.692239656454614 -1.00466082620746 0.321274963047945
-0.591491421936214 -0.132326107490642 0.218817206588560
0.721721720356609 0.299263174868945 -1.23473412586550
1.14718097170879 0.130798804106327 -0.298372296095139
-0.495307032389325 0.181698697185383 0.378642676501278
-3.241875140467903E-002 -1.10924852611330 2.09793142076352
-0.923688175671595 -0.923182175912279 -4.195775418807064E-002
1.29016785259124 -2.53109814921091 -2.53264053248413
0.534317766739331 1.702281048552565E-002 -0.560115111340492
-0.474145406220708 0.795910420786893 0.777488712578552
-4.54058899117878 -0.690085386764829 3.22221323041773
1.83551018776411 0.514527906093629 1.27720566045860
9.540644966719253E-002 -0.442631198933226 0.335734290624335
0.796379263142132 -1.53671592973281 0.572666239649960
-0.222340237422972 0.206904170150428 -0.347085386022457
-1.21600212072358 -2.45275224773981 -1.11104789385798
0.554476871160453 -0.961722572272594 -0.806166536119381
1.39884006106776 1.29979929297465 -1.02059286184871
-2.02078804016814 -0.229670125669250 -2.07842625550014
1.00145632813856 1.05573143046125 2.37637778851999
-0.211413684844475 -0.528922755902798 1.18600486451760
0.239969223047361 -0.276757029684690 0.468233475721785
1.39235349035678 -1.30964477243460 -1.02568290525439
1.57830213746707 -1.71391654992295 -0.951515595582254
-0.979121096395420 -1.99472958400472 -1.76266154412290
-1.15906835828562 -0.968893132334776 0.684741924728264
-1.86827358763023 -1.61712797054123 1.62913846145880
-7.449781018053418E-002 7.156627957309716E-002 -0.290041861328218
0.601247201610025 -0.110855056099680 -0.819849804321024
-1.282936006924985E-002 2.16836045133195 -0.805763642138823
1.40781017854768 -0.548366710393549 -1.28234000969181
-0.332468700566947 1.05010067237963 6.534764801028037E-002
0.537783918722711 -0.861843313560499 -0.924257994650118
-0.273489769516726 1.46254859357356 -0.956662965508101
-0.176038626212787 0.954023920883799 1.02071224845144
-0.367003822204681 -1.18551142810429 -0.259271713332001
-1.27168781708419 1.33809826913481 1.76805009181448
-0.189722274358932 0.777793948486518 -0.637831037242289
-1.29840894629561 0.901688374029810 1.92861268943280
7.855452419214774E-002 0.384985391308185 1.32440104860017
0.761903529961197 0.278211413401081 -0.831428416780965
-0.158210154231265 0.116717948682239 -0.371598481351515
1.23331053042541 0.396362097090375 -0.679397665188619
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
22.1907199988426 -9.71336624702024 16.8643808762893
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.3733310025055 26.9335520350503 0.913599007588939
**************************************************
Configuration num. 127
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.418547181435861E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2004296813222 0.353605322023170 -8.739760898604450E-002
-0.473945381881224 9.71880026180063 -0.450903272480879
0.336975181001052 0.548659822721856 13.5111108611074
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.60890008278967 0.351197769006015 1.15899996771915
2.24567315776217 0.716619960940101 6.26588780511417
3.99193363867909 2.88315883435003 2.59059139159045
1.57559854292750 2.90595420526368 4.36914787694918
4.77945269001561 0.756822586234628 7.79794225254149
2.40450076840197 0.731440298277837 12.8539963620161
4.03889777655602 3.09831332355402 9.53870140323739
1.71456863364607 2.96254693427810 11.1317065305200
4.33772083606769 5.25705453211263 0.945607920106605
1.83681619699011 5.57215314946039 5.83262366868298
3.53367689786498 7.72899656557845 2.43757621161675
1.17415532660648 7.94715025633329 4.05869559050635
4.38933460141744 5.37828733321431 7.58264189978188
2.20354194875028 5.56071348477552 12.6339805378458
3.88013602861381 8.04177851608446 9.09644661211900
1.54518622785007 7.87095190485478 10.7671155993858
9.65466041163027 0.448941950280915 0.940254457993398
7.29328233957535 0.701470831699163 6.11754054628363
9.18497526556386 3.06133188756118 2.59552798931385
6.63265693603032 2.95653709946811 4.29316263441318
9.84684943170324 0.926586329116667 7.70920548504239
7.39933282705829 1.03696499634928 12.8067111504150
9.21098603029299 3.19583057040047 9.41150871838928
6.77533544223942 3.34613251212285 11.0541361535694
9.41589871307006 5.30354335774603 0.746291784543161
7.03612798002578 5.59810902920637 5.91251316551371
8.60637166118721 7.76189277495107 2.38245866619911
6.19973382926510 7.94994530017706 4.15945349278203
9.52551369877352 5.85600608784265 7.69208680631165
7.20541465308402 5.81279090340207 12.5477420050910
8.98259382409162 8.38286471071393 9.30804606348385
6.46914500459636 8.23506012170968 10.8457784292193
4.04583597206963 4.40620596941113 2.33691452603791
2.35195506934214 2.26090059000656 5.72867002554325
4.54234347485105 1.94332940585857 1.36916794818341
1.53896120728621 4.60664769731756 4.52848962100966
2.36835664372029 2.65100592298343 2.88162344768362
0.484427895983424 9.41015445512472 9.688512035923751E-002
3.68779710348414 5.37982326241228 13.2053957587966
3.89493124140767 4.66464111209296 8.96034279672626
2.47038242643733 2.38156326161453 12.5410893249292
4.79101417507542 2.38235843684684 8.30640807717402
2.08678416456504 4.64823067797270 11.3300531203883
2.40446544019994 2.66781752667070 9.64818990033090
0.773933598461481 9.98644064550354 7.09858623634871
3.27834406940847 5.25846701415587 6.52428137678992
4.18485898265167 9.20157694161591 2.06531422928828
2.00446776767717 7.14484295327847 5.25788260130985
3.88905049896557 6.74450074738240 1.28043818137411
1.28670546242731 9.47112500705423 4.56511262742944
1.90883842348434 7.64846206754214 2.60560327001685
0.799863923587710 4.88453261844941 0.321003152678990
2.96802872986488 9.60649612548041 -0.196271494067403
4.31355765007084 9.49946190259998 8.63350141171611
2.10817189767546 7.07182217223775 12.0325996308309
4.39876288989522 7.03730483895356 7.94970353638472
1.89083778584162 9.46087101540637 11.1250653783044
2.21869764458926 7.70771796085006 9.30491510029104
0.881448664424688 5.45170449486929 7.08248971521955
3.27022722825770 9.89545279936587 6.22194123944215
9.38790265213212 4.50814270791843 2.06469911863875
7.36974360959403 2.19751743608065 5.43168023380817
9.68230299173697 2.03292138756742 1.33766104639280
6.85446010288043 4.55461651840141 4.60919502288554
7.56968136726794 2.80323472214592 2.93528479814373
5.54283716416735 9.84357884261469 -2.424980145171768E-002
8.77635548562909 5.36880794493913 12.9691645423344
9.36572332003668 4.86852462457041 8.96259010715215
7.37051177966390 2.59137453536118 12.3119727801567
9.61113592764707 2.50469079828782 8.02174013212655
7.05620979483029 4.92710861053109 11.1796086978358
7.59802526908992 2.86167598723536 9.61559727810703
6.29703977514814 0.557279179484628 7.33046741033368
8.56137892487855 5.32205650757363 6.47286265112807
8.79667630430114 9.22376647248622 1.78833822088679
6.85883078592414 7.20035293356199 5.50901938220447
9.05958340364075 6.81329806266451 1.15208533413495
6.28339120743014 9.58702829636279 4.34285068696913
7.09496172020631 7.52045113465823 2.79804347013232
5.90986729961890 5.14991700865147 0.541574697099594
8.47502139165384 10.5336750626757 12.7695094557725
9.21921085002028 9.97260268255690 8.74539325875825
7.09435434688342 7.35894449567334 12.1288582987499
9.43394004279158 7.44469227336383 8.02531958885171
6.78944902430300 9.81710726308288 11.0511754236310
7.44873932028143 7.87236252008264 9.52673904575638
5.94295358363206 5.17482504748474 6.94622218257837
8.29251334702912 10.0310356968336 6.20724388119726
4.93086484080065 2.41668360653164 4.22936364592294
5.02124160364783 2.87163615471673 11.0642476130252
4.62266907785704 7.28379096663040 3.91618890484802
4.73216777458212 7.75170899141104 10.6725204924522
10.1338696864218 2.78606710578272 4.15826887685487
10.1273246341435 2.87992445836288 10.9568077623214
9.65658062860436 7.46192237718762 3.84439255715789
9.93767689469250 7.90729338364740 10.6907578184170
9.99384263940451 1.80742831242561 4.60879143823293
4.37113216645774 3.11512773680504 4.94763751335786
10.0005077927712 1.77484765286262 11.1361070203577
4.56941002940636 3.59672923358876 11.7818341009511
9.85971918503277 6.34177598709425 3.66036366730969
4.07637979168509 7.89445267036283 4.58605600661803
9.72589025167734 6.77076462231430 10.7957074638884
4.44858433326823 8.33553310855406 11.6213696007500
4.81637126769028 1.47585451610819 4.55601840050974
9.56857389672352 3.25464424373593 4.84049334357184
4.89562316231468 1.72847872795100 11.3428749992391
9.62870756925967 3.02323023198245 11.9201346581321
4.50694729019800 6.16266055612457 4.21860006258151
9.08685484175072 7.36961070985368 4.85537417377879
4.49276141981249 6.69405136058556 10.8070445172954
9.40382453820960 8.14555323314672 11.5660808195847
==================================================
Total energy (eV)
--------------------------------------------------
-809.002360568778
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.18482243557377 0.467882018979796 0.987883495830567
-0.621220110356882 -1.77277282885145 9.361500037140123E-002
-0.353264382320516 -3.96897805028487 2.62775992285938
2.92698851338868 2.29640418219419 -1.18292664929193
0.976835341981600 0.860344092854519 1.08751716204549
0.402733356212356 -0.686795213428487 3.22825080896527
-1.21470053291563 1.58139048043747 -0.866502889225096
0.346754468485222 2.14458488086349 0.308347589089045
-0.420889574161417 -0.335136871494541 -0.352161916437091
1.03261639362549 1.14535635334979 -0.688776292099139
1.72543875581027 0.708051074776320 1.70369218969179
-1.10734594882220 -2.23491270815742 0.618501293122671
2.49884414182502 3.05760445130447 1.54192125456102
-0.302042630722904 1.47550688683444 0.150130670912178
-1.17629952597541 -1.46822617077463 2.659040365038177E-002
-1.10657963568342 0.808154666775116 0.453216855320816
0.330580486114436 -0.129326743942932 1.04702993321551
0.300219869635267 1.07664813040877 -2.09743835445171
-1.24594401441766 -4.34958338923906 0.501692564342863
0.718113761712081 2.30847450522358 -2.06172662547556
0.487902741564162 -0.838526729660011 1.77901059762858
1.29927218699562 0.591944027849288 -0.250179655436316
-1.51246492856396 3.03763920402858 -0.479504831513771
0.388441136427422 -1.24555940397966 -3.33497090216966
0.998824623627926 1.74159376608296 -3.89734617922482
1.26181963974618 -0.300729596847590 -2.22337308152218
0.903984103135732 -0.177416104903058 0.145213440559477
2.58846913888075 -0.712975114489393 -0.712208024983184
1.79589854799761 -2.018540469064713E-002 -1.22381917479478
0.843703323844326 7.442441130843355E-002 2.62675097579268
-0.621502318063265 0.604829418846433 -2.99135676330392
1.67174496219271 -1.66882652258619 -1.49300253190158
1.13366695617532 3.21200909761504 -1.85086170825230
-0.830595562802345 -0.280807176694246 -0.261612603842106
-0.452463093644424 1.26875257815760 0.492796708942330
0.618908106174364 -1.01298598474822 0.880754870373395
-0.363436912976122 -0.566562012728244 1.72135256953082
0.450048873686060 0.755887822350377 -1.86022318268062
1.70907809794601 -0.718436174381188 0.954228762614217
1.29840552821435 -0.745395094557764 0.408276231141016
-1.15176312984122 -1.76121157540288 -1.31810243076397
-0.722995826704630 -2.81274926969684 -1.59120830875239
-1.22220691260567 -2.86690184357789 -0.780932569221185
1.02388544735644 -0.513886081213969 1.20479961673786
0.385619530697729 1.38715427474063 -2.09056219495368
-1.09918033415305 -1.19056075425839 -2.76022032865171
-0.837220708158122 0.201959825977346 0.352331439156528
-0.727868799728405 -1.14677225305280 6.638151443073877E-002
0.387587119482877 -0.527033379056739 -2.02195920685173
-6.264803242281047E-002 1.39172016012421 -0.281388984708747
5.602982883994446E-002 0.889672228186404 0.728412362752196
-1.21506448204000 -0.455802044047322 9.922822822274346E-002
-2.40294690516499 -0.714823512375427 -2.64238541950846
-1.00738919361484 1.68147854269842 0.165325179921668
0.707531979508291 -0.292721335238368 0.539146730240716
0.324731786636017 -1.25971761088057 -0.157406890732699
-0.204677613512576 1.21795086357454 0.243679391225671
1.35887621727404 0.147659756074795 -0.265737065341014
-2.40961034425854 -0.559603004578250 1.16874484622705
-4.467978708758309E-002 1.27263193379994 0.405069612018788
-2.230488863661129E-002 0.323662392325830 1.58272514452487
1.57792235307515 -2.11505957379709 3.41320626213775
-0.676711564786852 0.702380627769332 1.17277682241390
-0.174018621264889 1.57736733003843 0.788944271282790
0.587048217570555 -0.342228909961308 -0.723559384873090
0.722609665529421 -0.448648985878527 -0.196489875570571
-0.382568958373597 0.709636356085446 1.35429029521318
0.165292235356348 -1.15471657066838 0.842617266145816
0.497713199556607 -0.688647015343434 1.64959972708331
0.603456044759738 -0.632460939150092 -1.19823307018156
-1.06207338686571 0.778174732320588 0.791941461342054
-0.399001661673459 0.741407082087937 1.80305504862151
6.227853433406578E-002 2.794921040355029E-002 -0.145830830071523
-0.677039536155609 0.661258761548607 0.116669745963817
0.304737899732794 2.52113347061644 -1.20484664053669
0.143273984579477 -0.342167613325307 -0.506737046010889
-0.185067624032692 -8.110064064614486E-002 -0.687049845507199
0.446473842413846 -1.01104686759577 0.793729601021966
-1.69741748208435 0.105289646832375 1.05225807249208
1.18449481311804 -0.584971449531922 -2.79489503602581
0.244503243318971 -0.382069364739221 0.573799569971516
-0.900019044062524 -1.80279218567214 0.882184095364530
-0.277633323658671 0.817308909367412 -0.184709936091924
-0.273754927228599 -0.363390118750039 -0.163856707875251
-0.998944586088121 -0.193508148029442 -8.578852788935140E-002
-1.38756872653883 0.646449045095763 0.872350263545334
-3.22924477277941 -0.898504717440709 2.69358658430776
1.01362124086753 0.106634273056263 -0.204378491910735
-1.67574882267780 5.28869784494404 -2.07521245362799
-1.12169093152755 -0.907589883300379 -2.777337581350427E-002
-3.00101405839179 -2.26439435654290 -1.04982279128540
3.534194020681560E-002 0.879517549817563 1.44950534155057
-0.771791486255735 -2.68951163913278 -2.26076291550314
0.608368410424106 -1.50296090351027 0.737542166420013
0.597297356755653 -1.20078848803223 1.59006049098889
0.966834475367166 -2.15103654432949 0.357076277903532
-8.250198449657414E-003 -1.00694120277724 -0.699160504005823
0.819674916086337 -0.761488265414544 -0.521974755801101
0.659404590158377 0.111289566321698 -0.901170522125944
4.497945676306905E-002 -0.786857639837677 0.258121129089795
0.266658550934310 1.20644835987280 0.219998804873234
-0.920627961536700 0.440265058612757 1.90895370283064
0.644841986146931 1.15989879264547 -0.741575407345984
-0.638127471494565 -0.752862588110661 -1.08934486882984
-0.554874801967942 -3.71538097487461 0.904935736782785
-2.07786108686217 2.74216950374290 2.82170567512719
0.222211083285651 2.18507788109615 -0.193673850333578
-0.277895354238742 1.39763897401355 -1.137304135597427E-002
0.208625689386592 1.92655444614317 -0.393017676699396
0.858844495023814 0.760866571527017 -1.50986457182344
0.464948841100625 -0.284944083398884 0.573143548049523
-0.252399265321537 1.19602044579616 1.72297166448457
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.75276198277105 -8.91019435316922 -10.4180079694087
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.3099247130597 10.4314707268806 8.93628294131161
**************************************************
Configuration num. 128
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.327219246216550E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1905590631158 0.327905441629848 -8.903200539914900E-002
-0.474550675207978 9.73009098792875 -0.453462503188457
0.336780626554086 0.548343050999790 13.5033101480293
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.60073977073514 0.311827225675348 1.08384823965100
2.30362319253574 0.628035429531231 6.23339854135466
4.05366571007062 2.81598831647127 2.63464779242080
1.65413873717799 2.93347978562691 4.33732196470611
4.86539765970964 0.678528091856794 7.84134617751615
2.35397332484812 0.792554264272558 12.8942377292237
3.94392697984255 3.06922622300810 9.48772375742974
1.67588934457614 3.07100728069961 11.0980499154414
4.24472901861333 5.32349672095192 0.948919679511289
1.89679973506547 5.63292470790561 5.80528359158033
3.59929698960043 7.73084374314620 2.47858495926508
1.08482877401696 7.96602689982024 4.06443118911323
4.45543274128419 5.47728751834507 7.62914864154515
2.17901075238556 5.63636754291452 12.6130497546457
3.89730734224088 8.02702673055250 9.11018341227248
1.51931790174707 8.02389062972435 10.8016600713420
9.20403502249513 10.0609333609295 0.514562806008780
7.34016626171885 0.668005205374290 6.03576229037918
9.19834904357248 2.89981694945150 2.57224881268302
6.65027673477041 2.92882977402840 4.34822725990914
9.83810515005639 0.900440636089832 7.72261203906357
7.43444312549000 1.01339367291920 12.7516644064790
9.11102050762801 3.22362509903879 9.36224574625880
6.74399643099716 3.34562481442461 10.9635349577354
9.39755178131318 5.27140088487315 0.637067581098749
7.09779120041592 5.52196494339036 5.84047859384154
8.59552286236331 7.68617110225865 2.44205374796196
6.14160856856567 7.83774548048045 4.24974204499790
9.61857384100927 5.82082212191668 7.65723574354219
7.17582803204899 5.88998567866232 12.6155554099939
8.89532502816147 8.34920000376250 9.25660357276546
6.42898963596303 8.21907354304107 10.8042677601863
4.06638506408472 4.49028021955439 2.28551808790520
2.18267200563884 2.16237459314528 5.68257691400214
4.52003176334891 1.92639936503195 1.42116026399183
1.58874198768446 4.59569142832682 4.59380043355046
2.46788602761366 2.75696615517666 2.97827151694426
0.436250423875777 9.38207716207593 -8.939816277576323E-002
3.74957837717619 5.35405812822598 13.1391164055855
3.94247683301503 4.65325316047735 9.03530795325442
2.42229718673988 2.35094674515179 12.3994553091732
4.66382304136639 2.14287967093554 8.39541734055322
2.08481027119839 4.55894164283207 11.3852496373668
2.43985243408289 2.61619535380052 9.70997364420502
0.780751693576903 10.0575702404345 6.96227411483770
3.32351010090261 5.21066852455153 6.43944248752424
4.22673252800967 9.27168759250027 2.10957371586929
1.92563255525724 7.08274333430270 5.17556773499228
3.70565500814097 6.78246506801644 1.18107826007521
1.17092213485416 9.56976228223616 4.48934870423238
1.85111223629719 7.71365725544391 2.61732297152761
0.815461959191156 4.83511673254784 0.308816202178791
2.93591791022701 9.66074477915327 -0.384969242783715
4.34156510827385 9.55300062084944 8.72560812576188
2.10864958619150 7.09340264991250 12.0386487971548
4.37813202921153 7.04383282273353 7.90240028892878
1.87005025084543 9.54562041287436 11.0606317262807
2.23996320046434 7.75648657247128 9.30641047154957
0.859992692500165 5.49745033779402 7.05105030367542
3.30457117428989 9.95677799402201 6.20574068274077
9.31408044200250 4.39264153296637 1.90218250607551
7.50731964019996 2.21167256327320 5.51241790467844
9.74614935681606 1.95394306004121 1.34301361085133
6.84890708800348 4.58803049874537 4.62177766060383
7.53666564691828 2.75136731997722 2.89560791834715
5.64361628712691 9.90988798935459 6.112076439521669E-002
8.73595697959012 5.42596133844730 12.9955414246389
9.46735664445894 4.80261651791603 8.94373528364596
7.45900490398183 2.62987024035229 12.3065053441584
9.56444874899224 2.43464477866577 7.96653832562295
6.95215668120107 4.99706918752431 11.2832928490579
7.58543489955254 3.00970381874356 9.62023097275965
6.41711462446191 0.640610861767836 7.31587635094223
8.57222421115474 5.38315720834969 6.47772790498170
8.74016645541547 9.34000347725739 1.89539439589871
6.74281128939677 7.11005333300157 5.52318327324471
8.91031428011943 6.74169174074846 1.10439448173841
6.30053160172321 9.50616390028748 4.41876207107484
7.01914470075655 7.61052740694514 2.89523964002341
5.88330906790315 5.22080478015984 0.388909742375674
8.52341983501831 10.4684398148167 12.8203658773048
9.17267659006994 9.89132376060922 8.75566891458448
7.12478401409486 7.48028927641578 12.0698832286820
9.32456319305847 7.37809642479351 8.02302971547575
6.68281552799286 9.77495385401754 11.0805724711977
7.35051179699748 7.97570482093466 9.48929476446922
5.89948947267756 5.22009310733985 6.92393424516612
8.35038055705753 10.0495096409711 6.19001460495413
4.74868589618519 2.49481342996881 4.32831163409675
5.01966535754864 2.89470719609854 10.9973203265069
4.35334840836940 7.45530378332972 4.15194591788809
4.68750355430301 7.92662255208903 10.7677695796209
10.0151905032519 2.70483251551210 4.19770515812588
10.1603284118004 2.79790547588773 10.9328982433925
9.67066288669437 7.46666781586473 3.89622710153363
9.91822644846445 7.92493643311827 10.8160601358774
9.86440315871895 1.66342689650932 4.49387670656017
4.32018216271158 3.05001090396941 5.25144413210355
9.97823462545865 1.83618111001323 11.3507752375042
4.89737273220710 3.54495986527034 11.8669367319857
9.99094373334558 6.42370830855017 3.66874245696121
3.92254262371021 7.59024324551050 5.10526718908363
9.67738807599877 6.84881030122822 10.7402601483529
3.97297811425437 8.32420307210237 11.5103328735217
4.55167194478699 1.44227858606076 4.40312494306151
9.73651196444857 3.27295551633610 5.00047584693062
5.03345574130753 1.81392678916012 11.3222083975247
9.69364356489910 3.46723679956311 11.7503448217435
4.25942567246621 6.30512249639604 4.20622312977686
9.04722616118333 7.45658616521135 4.86684438293324
4.70899877672821 6.85103751184184 11.1218826819483
9.64932246332475 8.41617965100045 11.8067275728718
==================================================
Total energy (eV)
--------------------------------------------------
-810.319938139506
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.38352490237250 0.490148219233968 1.12157432787768
-2.52976745134831 0.536317612443057 -1.15278436958713
-0.932078746362694 3.12516365295528 1.85560642772415
-2.48526973364317 0.566083364913153 0.886995443513713
1.08422923930631 -0.202839942934284 -1.07703531633474
-1.480413608222142E-002 -0.192728428171825 -2.65218444582897
1.80233984512983 1.26167067175674 0.777632981478333
2.220672149749574E-002 -2.50297368896518 -7.770444310479312E-002
2.28960877683331 -1.86771354732410 -3.09310469465877
-1.478336681524027E-002 -1.64392773430252 1.19026092408282
-2.60400945955937 2.62515233756588 1.52158157906374
0.885442571482949 0.302001843284822 -0.299816712699041
-1.15202538810075 -1.51006009712813 -0.556255039235980
2.07596502403435 -1.54670131667552 0.173193933376133
-1.30585913014659 -0.247885571932942 0.810443647210036
-0.841550478927716 -2.15894231289303 -1.14805230557579
-9.445927161448302E-002 1.73218679140856 1.36171014191130
1.88656044860988 1.43682696072905 0.851668071962562
-1.73062215764071 0.461604260767375 -2.436183189480569E-002
0.561809782358708 0.991742069189900 -2.10269254598371
1.97436437495013 -1.86236369633545 1.50628533765613
1.87083269102836 1.61296266102758 1.32026964102065
4.12738027929289 0.719219269939022 -0.666815604120860
0.970797180622859 1.08484649116596 1.49611540982849
1.92166735466529 1.35879988736342 -0.162596116917230
-0.934217056408112 1.66436880396095 2.71146195982477
-0.471891245509792 2.10949644753608 -1.63130068459000
-0.486678126693767 1.81259829944325 -1.36774435065566
-0.702016305746806 2.852012246840460E-002 0.300466035372295
1.37199375664394 1.31823106188253 -0.814256871333737
1.56547205612437 0.510564721722795 0.788151051508624
1.08604559770548 0.175999671970061 0.453738685176423
0.961933119656560 -1.67622328465401 0.537182423001755
0.947258814641397 0.386484659358742 0.516371562627187
-0.126602439708371 -0.552623691535368 -0.654711536918148
-1.836765984061342E-002 -1.17873608396539 -5.831287558987255E-002
-0.620111257431411 -1.30758220361331 -0.892423527126959
-0.427099266272423 -0.215136958866480 0.939213490028606
-0.781204513703723 -2.328919859505655E-002 0.318573196619720
1.42553902191239 0.831729612381961 -2.13422828671109
-0.691262608797767 -1.31113185685739 0.640307058243377
-0.475232133919601 1.40893458152520 -1.07797705733368
-0.685411065915696 2.33619573892214 4.566615562666557E-002
-1.27816672134767 -0.382300989498852 0.214752093156058
-1.17245021070275 0.237026454822251 0.784747681988416
1.11359016651790 -0.200919903535800 0.450407487603412
-1.50004536190459 -0.969299520848685 -1.29365355638671
-0.428054452822230 1.39215647041105 0.311797584433296
0.685619175806292 1.66248744661966 0.438547667746586
0.622867835337642 -1.51060887928827 -0.411553746013564
1.68043181883959 0.630455614498920 0.348700690575218
-1.31338145294891 0.194624424345831 3.894751156936482E-002
2.28426747632075 -0.495105326908807 1.34004902567540
-0.802286921925051 -1.23300867561508 0.122547994782365
0.321559525725371 1.70082503178653 -0.702549646096762
0.160606307315483 1.43784263594752 0.833243443783459
4.865120746902774E-002 2.53889490419360 1.55215015425583
0.853246136497175 6.773908517089408E-002 0.561893733520883
0.663959320372481 -0.328045263923449 -0.304717758695243
1.76218318806217 -7.990751308471543E-003 0.912459443446538
-7.126484440209944E-002 -1.82343602739590 2.84664375400461
-0.436965583196464 -0.448862813022958 0.424730945484385
-0.131528283150341 -0.573783088437031 0.646369293071651
-0.449493361387674 -1.91169521010116 -1.90263504686024
-0.613322963318975 -0.400380602118372 0.795493113277432
-0.410661749051349 -0.306546176719796 -0.703185484617751
-1.55178671167618 -0.159098367236527 -1.51156999073795
4.978047308456707E-003 0.295580686131898 -0.127585241139099
-0.705731114438539 -1.18841343008609 -0.405928061931795
-0.466113894297717 1.71174703382331 0.879509179765850
-0.988640907696464 -1.40493308109354 -0.632753838717686
-2.09845741854266 -0.305204357435514 -1.854313939024944E-002
-2.05706184401584 -0.355242516587128 1.04685582828775
-0.437581856369917 -0.236077260583361 -0.221034410584221
0.545787608550820 -2.01394299873081 2.443960445675283E-002
1.44134402651237 -0.898653985413508 0.719069122902723
-3.899365164883921E-002 1.84126590980111 1.23900647207556
-0.248699016877512 -1.58168810457860 -0.660833601919929
7.627568163266457E-002 -0.964620920968625 -0.504941426466705
-2.02729769706596 -8.352260616545598E-002 1.20318919225780
-2.22539307794922 -0.436111367545527 -1.39846265540266
-0.237441333871184 -2.481967044312162E-004 -0.773739507313333
0.216357336427796 -1.84457564232571 1.13749705562279
0.250587269813665 -0.521828142859181 4.939850394688045E-002
-0.108571061792773 1.80880507889939 -0.359856602205977
-1.55987346833289 -0.522384333938724 -0.351881497249718
-0.250457839870689 -1.01189305202231 1.26061583050713
-0.313818584593314 -0.916055460754565 -1.34588760674898
2.36278668563453 1.76397261545933 0.213272356020354
-0.147068157033514 -0.941325018086591 -0.254826089461373
1.31696672918770 -3.06437731860708 -2.23953239643652
-1.08865334286803 -2.77068513063763 -2.331906279639936E-002
2.55622961671586 -1.09668607309779 -2.65757723545162
-1.65367958282189 2.95839671111767 -0.223576571710836
-1.27035012357197 -0.775872416746597 0.522876529605757
-0.640537772998621 1.10295208374469 -1.20623692915669
0.349306514831888 -0.201262733513031 -8.180800721743288E-002
0.416343945933728 -0.598257074085209 -1.67292851370567
6.418527295386491E-002 -1.19566378027886 -1.532492448608499E-002
-1.22417361110963 -2.079311203215987E-002 0.370755207235490
5.383526295385306E-002 -1.030876048123968E-002 0.546760692673738
-0.903515058063015 1.26052438794447 0.852725661217461
0.480085207475323 -5.206175436339062E-002 0.791762604276751
0.828722682624848 0.570176876846573 -9.683379400575304E-002
0.273252117791107 -0.964018556344637 0.425526494850838
-1.59427467658201 1.83459029862831 2.02598839711934
-0.269693399886326 0.790141783411346 -0.197840228618903
0.232558739271350 -0.561387206817363 -0.902618034197800
0.583606635729382 0.861903559810029 -0.271198904078597
1.01633615433842 0.147873268264661 -1.28531310371322
-0.343726882863303 0.345290787892656 -0.535322607435758
-0.315909166746471 -0.743433847971934 -1.13044688417638
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.47741349357746 7.34740133222754 -9.24460116008012
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.2157335706800 16.6384929148806 5.42481225338383
**************************************************
Configuration num. 129
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.327219246216550E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1728015840618 0.307580232175189 -7.825703993238703E-002
-0.474646246815860 9.73551305339167 -0.447430535358812
0.336499032606048 0.547884562380094 13.4920195626560
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.65325036968348 0.375426474473753 1.11898173332404
2.17242780605361 0.613083121258336 6.14872495362974
4.02018446090567 2.87534419582206 2.74540275037118
1.55814292729316 2.99805678548518 4.37641382970537
4.85574393174539 0.693646752586138 7.80033158124141
2.33820607566904 0.811983762494218 12.9109267026458
4.00552979934633 3.18271337468737 9.45596917376706
1.65664603527146 3.06903748342962 11.1378255815422
4.24278015623037 5.29897842478870 0.836160047569834
1.94058400851598 5.56672467603828 5.84279411401056
3.43330603630649 7.81487483616665 2.52738333220815
1.00444445666449 7.91210203912821 3.97910130378158
4.38844355174779 5.53427994479344 7.57203786096535
2.24607534048198 5.72338856697088 12.6402802256637
3.79070155008139 8.07052771413600 9.12268877984758
1.45491408885850 8.10987957686480 10.8081259890192
9.68409845008699 0.355643654263599 1.13473793383262
7.43436056391920 0.691899036805966 6.15715447720358
9.13128498098893 2.76662075561109 2.60896157338392
6.74808990052478 2.93150851104922 4.32148715996841
9.81583427385404 0.833747961529320 7.84451613693879
7.45968284389826 1.02858510108539 12.7457657216732
9.19653880592788 3.32762699994703 9.26556336841530
6.76105241288342 3.43951647483300 11.0393068968419
9.33490534584870 5.30811633229354 0.647395895309791
7.04964561664713 5.52047073172290 5.91076439165205
8.58637823821525 7.75412870308851 2.45099916498291
6.10713855988540 7.85345925915745 4.20262977227218
9.64576668573938 5.84650698721932 7.66795451480386
7.11719769144864 5.92907248216924 12.6592128119266
8.86668382216968 8.35603506062681 9.30892273346659
6.41613500569755 8.20546837008508 10.8101536909321
4.14012001298896 4.43761025948046 2.23266471597647
2.23860515577956 2.06506511316198 5.61232785321697
4.39249970995547 1.89524245915304 1.49944621050548
1.63035216432046 4.50640081308779 4.69374398837335
2.41164428878531 2.65973831884379 2.97595128002813
0.402698677403639 9.38164456710313 -0.124805969130907
3.75409421698669 5.25972315803148 13.0922237485081
4.13034933558299 4.64331414886200 8.83727205702928
2.34569047964699 2.30993325298785 12.3720293228255
4.55672968544305 2.10734635543986 8.38144715525387
1.98770645570336 4.63108659781648 11.3728090813845
2.50901722001222 2.60776592264313 9.78221851054971
0.717849129122719 10.0587350528452 7.02632226113215
3.43011017227726 5.18788873911058 6.29943900335340
4.14562852122947 9.19930303495435 1.99881394593886
1.76249402292233 7.02533465932091 5.18826271625607
3.73943268827822 6.82229698333871 1.18323352093992
1.29072011482448 9.47540641784434 4.40344358436559
1.87725052330713 7.80802851935145 2.64846895760535
0.734189363337139 4.89664057852600 0.268901397624830
2.97523203804437 9.65257901250707 -0.372470771849145
4.40121697160018 9.51144893560016 8.67596865069151
2.26258343374758 7.19411493821086 11.9341637113618
4.35812018262909 7.18822833080469 7.82139934297099
1.84583174301137 9.67710064520576 11.1404351404237
2.17908491008137 7.82744926612988 9.23040832202911
0.814899679645561 5.49583314609518 6.97077549162103
3.33248162925866 9.96553442960934 6.15350287430431
9.18873694335466 4.26549094599808 1.87939662697556
7.50036069215435 2.18596913789791 5.66556840012576
9.79858937682414 1.90935359509624 1.45514648553665
6.84647446293750 4.54694206031227 4.59837853408343
7.49070592502153 2.67742306386716 2.96084452366543
5.68828373904629 9.89895349279302 3.669922146103129E-002
8.69728938294370 5.48448869326060 12.8487159726842
9.57694556353545 4.82812352023071 8.80156413454012
7.49134766443578 2.61362504611430 12.2840406954038
9.46805715166539 2.44147700570847 7.97446364933523
6.71178826787171 5.01683043236990 11.3537404459418
7.59498711798377 3.25768971657209 9.60872338481314
6.45674081468834 0.576127066763493 7.45014411737961
8.55326865492416 5.34217313814480 6.44813835000753
8.75065712936716 9.33815086407626 2.02026579248501
6.86692214420732 7.08877452649496 5.43976346045048
8.82235632572502 6.83738215474853 1.12771095837313
6.28378139249452 9.49470605821252 4.52600322681627
7.00839380233965 7.63116431688051 2.90300666908055
5.84736092849098 5.20082425692979 0.411859391755506
8.48288669465353 10.3451942941407 12.7832545562854
9.08200793919505 9.84977990431618 8.74648299982588
6.98368811442595 7.45731558323489 12.1917307993565
9.28213644692813 7.30482169037624 8.13008329963448
6.69815319636991 9.86179928033829 10.9615285955487
7.25240532172624 7.99744571415814 9.37849518491275
5.94280142739276 5.26368533375853 7.05561492179208
8.44175330385811 10.0036617506650 6.10950056756456
4.95285355770000 2.54403250149431 4.27656710925189
4.94207762684191 2.93672159093156 10.9463803041588
4.32794327946831 7.39687452978709 4.15769230873869
4.67985185923175 7.72896384301067 10.8019479821198
5.674358935526146E-002 2.27084209209184 4.19962725330763
10.1390632808782 2.91142475188970 10.7564002987192
9.65964583234607 7.42324230395155 3.89637353601458
9.80778360092195 8.01067759035626 10.7987351399347
10.1700924241864 1.49055602858202 4.40549204631110
4.36406781205960 3.14169550509935 5.04316074996807
10.1160323233646 1.82913069060247 10.8295012378543
4.42330737295808 3.66291314227509 11.7107912000220
-9.325915909926988E-002 6.06996006708908 4.06738397607934
4.06326519331203 7.94932062474682 5.09942630235790
9.61373313696725 6.94085567023465 11.0486286471917
4.30950671562153 8.47744484245917 11.4229972981787
4.83114911830525 1.44300481563157 4.49855526343946
9.56601255303127 3.20558699493508 4.82250205088399
4.84208008181668 1.81348672613527 11.1636288779643
9.48405767908657 3.38935444526876 11.4310640069544
4.16414152352924 6.26256897593009 4.32419789238208
9.15351806583988 7.61626497828294 4.88045885143576
4.35140341878364 6.76494142953108 11.2132510811950
9.31919024611950 8.56937560161814 11.6368859269232
==================================================
Total energy (eV)
--------------------------------------------------
-810.614093086911
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.193585510356505 -1.02018670647282 -1.15677664342121
1.85440313110366 -2.28967076389419 2.50218760422618
-0.475649239630856 0.372781562647659 -0.635264971382912
4.05814547319734 -3.30185605904636 -1.01753175277620
0.917824099494761 -1.43750884500710 -0.539073881439588
2.42555356387603 -0.143500826180468 0.222664332698939
-5.994527863805630E-002 -2.34172818115262 -0.307033355966803
0.868363466925940 0.292484547834493 -1.83908332134186
1.88889711297893 0.615583166965556 2.34002096494425
-0.592044839407815 1.46908280934246 0.113417532554227
4.12944112065633 -0.443506687390156 -0.850199677698991
2.98663035613622 0.846239083612222 3.05558887473180
2.65716205766335 2.41800067065500 -1.82458313979924
-1.10975410921671 -1.48223731135019 -2.06766350764906
2.08083311049008 -0.394265149370801 1.262717556366927E-002
0.817848014736157 -0.187769830456347 -1.12004994752979
-0.628963878375535 -1.14449664092368 -5.14199827973854
-2.19954089836526 -1.82173509868410 -2.115899526083647E-002
-0.339526146308164 3.01986058089480 0.960978435322094
-1.16927539587146 0.731885211478094 3.40777124805149
0.265006337609532 1.60308722473314 -3.46827267281770
1.31473442580691 0.185094144727324 -0.870168141528858
-0.494607320564473 0.723644049210929 0.407746341788075
-1.07106155628087 -1.18202769928524 -0.925271651185874
-0.404834162653241 8.501638143039640E-002 0.380014218793334
-0.146151320459810 0.664021984339824 -0.299648905586858
-1.93042355198907 -0.650205768136245 0.645915401212704
0.410095340302687 1.14606683447747 1.18242217326001
-3.07845065370406 0.560019856582964 -3.46876409102204
1.10850721797374 -0.246510838416560 -2.22412612597351
-1.38488456275274 -1.64948554290396 -1.21358545965284
0.809764836044384 0.498969392590582 -0.409300757004754
0.177583521623639 8.238039120957737E-002 -0.512198497262039
-0.135347040150585 3.50301766527764 -0.600045898021857
0.382251217470340 1.03596634727838 -1.887146804767636E-002
-0.408000859251179 1.63357496901577 -0.450328586981014
-0.247678068943295 0.226137930346875 1.02725399245968
-2.19108596130911 -0.128210607488411 3.05395009253120
-1.16537166515933 0.250062343953113 -0.188581711054616
-0.764816540142694 0.650861693641760 0.807829720371598
-0.381995098408504 0.330946477165383 1.67481790231704
-0.382177179653795 2.31918457138524 -0.782381318820399
-0.295986445004569 1.77033648810531 0.972334773611448
-0.765175932307399 0.889577080155107 0.110192282716017
1.03980614066717 0.268945643811692 -1.13840544586777
8.370863711218503E-002 -0.145584290001120 0.640064341705544
-0.574027475899559 -9.762568456736709E-002 0.682694934862970
0.386219388354155 0.686683874200337 -0.251888089527876
0.164975455803532 -0.562888846247265 0.684768081752630
-0.787577427972572 -0.729391560885366 -5.941871786856319E-003
-2.08830076321876 -0.262079174940166 -1.30086431418404
0.459343668162972 0.880046991570514 -0.359714350075909
1.20315242835494 0.369865428482882 0.851041278279314
-1.42643718914935 -0.727007437862850 1.04157916159785
-0.763270208427879 -0.411465773904007 0.593663867323222
-0.900159102954340 -1.81422148118718 0.712305651505574
-0.664703572592264 -2.06123441486969 -2.26775681991937
-1.35650647438897 0.359106548194562 2.21347982417127
2.60253196934370 -0.407861654260653 -0.255549618285799
-1.28547862660670 0.362982532993886 0.205770872765095
-8.554161735750269E-003 0.342396153581315 0.389709636937969
-0.745270887961412 2.56087733144440 -2.43051351698837
-8.181491876531791E-002 -0.823222584930389 -1.03156302800657
0.247642295973099 0.363350193852576 0.482414431176468
2.36111752703241 -1.41600392186733 -2.12976095070277
-1.80127266903859 0.196567849061461 0.732897115059766
0.432367282536822 0.387777997357463 1.25800954688828
8.151696529056308E-002 -1.42706108936785 2.92114657011078
-0.449834928027962 -0.139918910122001 -0.109677680866315
0.543006212471535 -1.87536617047536 -1.00345197725523
7.708897800264876E-002 0.858741739426248 0.619756168091049
-0.341592671243348 -9.186475700133027E-002 0.945092589509305
-0.385847683754237 0.225700280807457 -0.578461781462042
0.920501058866835 0.300011114119652 1.10010368554850
0.678380021289754 -0.244398677348650 -0.105556255992241
-0.102914923203334 -0.407834810627450 -7.819629103974088E-004
1.00904908236425 -1.08119854075692 -0.363055233802655
0.247986079620315 -0.449022955945916 0.102709586947285
0.926464918526183 -0.552100198780117 -1.74748067237930
-1.56819139903881 -0.392784514923776 1.68588900642494
1.35649962938734 0.592721569790881 2.55692673092510
-0.206871817135459 -0.423406262845405 1.94074698195066
0.568601047246472 1.22382260114178 -0.922378407868421
0.420632188839325 1.37048057878113 9.392786870400041E-002
-0.650577063101787 -0.530586448321792 0.752055482452414
-4.326532599091525E-002 -0.226313553664731 1.56357118151970
-1.03603211564980 -0.606354380272655 0.530972921581414
1.62450765413983 -0.495444533975967 1.14589988085324
-0.440267881123895 -0.539898097825340 0.498950779963716
1.03024621986135 0.365980001424021 2.09375757635990
-0.103566889195140 -1.16858236243082 -0.635366315383224
-0.518947810626227 -0.982000545948690 -2.97882882034923
-6.41612058497223 -0.564388303856064 -0.256060999282902
0.128066078769535 -0.280767521483348 -0.864495932773612
-2.13498056327059 -1.40662767245223 9.342295563973840E-002
0.285639647901358 7.077166476593245E-002 1.03015362016967
4.904317929965022E-002 0.994688734531684 -6.447648315468306E-002
0.939556320573354 -0.631326960801524 -0.355435613046173
-0.344161933724251 -0.459649162406845 0.424305932878887
0.961756380815325 -1.68157997530330 -0.751818631596520
-0.870965535858523 0.542729209322287 -0.448699200564224
-0.575574449115643 -0.333681641259821 -0.771973209203639
0.359897019799046 0.323857136494568 -0.247734110958314
-1.11359047476873 1.52221661214720 1.54844407901717
-0.106786598359967 0.818058925997720 -0.103874787249070
0.622243104811710 -1.04085638669490 -6.057352621277835E-002
-0.123334659563980 1.45903718561546 5.884704058769790E-002
-0.708170557179487 0.243268500779536 1.72722686732129
0.504549174631349 1.63534255490839 -0.132680008004485
9.869964006011610E-002 -1.257399959936442E-002 -0.750478190822940
0.689456060876860 0.168474828469502 -0.158913181033827
0.518667239984977 -2.465773182770744E-002 -0.252068209303652
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.2018237386076 17.2341786414513 2.30056638260764
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.81543993732670 7.20945724038023 -11.1077722268940
**************************************************
Configuration num. 130
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.327219246216550E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1656043969825 0.301532209905424 -8.035596280760279E-002
-0.474373305574464 9.73879074306692 -0.431476301715610
0.336127684055090 0.547279936159449 13.4771302422461
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64707634214324 0.450473951142904 1.10015698832102
2.19887413173305 0.483280510746773 6.19636931859800
3.96039669499180 3.02077179385194 2.84078415632015
1.60872681591866 2.87594116098728 4.35542434572129
4.88502926392245 0.649732469264230 7.77129645610913
2.40299681020167 0.781797957070493 12.8591465978517
4.05054643284721 3.14340927808235 9.40118380937211
1.65148324549834 3.10137053174878 11.1082861062077
4.29575275517403 5.31553417411692 0.921387917738195
1.92642152054781 5.59649676257733 5.88438366627100
3.50051790198976 7.78810523680464 2.47108718500025
1.07894355977398 7.85628953813232 4.03845965368099
4.42139612403273 5.66797813800610 7.44068392919704
2.25887162005175 5.74842374948792 12.6489648871426
3.79886724722830 8.00266574842033 9.13976733204380
1.44686218356328 8.06086423817433 10.7652166771221
9.22101775141916 10.0294079943596 0.542412252181969
7.40860850073356 0.690575048563466 6.14399206859983
9.03537267063465 2.80393823871171 2.49828808807617
6.75151811761750 3.01980137496454 4.36328203265830
9.88051613726849 0.842719962044122 7.73420852951759
7.51646561885111 0.988849356467011 12.7231056892654
9.21200104060224 3.39153363140711 9.20349346298243
6.78064412481283 3.45675208803051 10.9941960643688
9.28308288109842 5.32443080531260 0.708275328859581
7.01521813790047 5.47660291606772 5.96111323548970
8.47652691843331 7.77148968897182 2.47400813645005
6.16228756082463 7.94934905937865 4.23480281640026
9.53487491936904 5.86561855964086 7.53886433493306
7.12828721725728 5.99953637960673 12.6159603359796
8.78623179407631 8.28923853855108 9.29181251909211
6.41550216864580 8.23651173880181 10.7840615172969
4.13558782415784 4.42243276297749 2.25359969290494
2.27463221814799 2.10048225614048 5.61835194677008
4.44604764182651 2.01336153589650 1.62957508343037
1.74019712581588 4.48391084524932 4.66334464566415
2.45059803982456 2.63677440590501 2.99949403137343
0.409290645459906 9.42710692167751 -7.554824515159675E-002
3.78442717296679 5.28990146315793 13.1172895119577
4.10805917596606 4.66490855554911 8.76124489075283
2.25244986725706 2.30538741717358 12.4535017699345
4.58474140784830 2.23548357376533 8.07466747458783
1.90955116956874 4.71985605523440 11.3626909795809
2.49430583670586 2.72135334904408 9.72169141174915
1.26446118587475 0.362030974373064 7.45907048984930
3.45931885479341 5.29610403426561 6.28487816593314
4.09807394141612 9.21021959447917 1.95075359181947
1.83499184137692 7.01082000875845 5.14975230054998
3.72302668988169 6.75876129206945 1.27827059193867
1.19617611025249 9.47283303104461 4.41358662021445
1.84909207904509 7.86134814910608 2.63204053302700
0.680481940482692 5.19471581897020 0.219532671203861
3.04394102967469 9.57495095920121 -0.375098105425648
4.43778965675918 9.48433506798960 8.71066687213176
2.15084995216637 7.22693500822482 11.9730527246100
4.22835936846415 7.20141941390244 7.75622289333783
1.77236374727285 9.64400440313987 11.0722776831707
2.11311952388005 7.95276580391311 9.29836377070598
0.897685338655866 5.47006609503265 7.04840857606234
3.25391177071773 9.92503418313563 6.27831481162648
9.24209916779296 4.31421633806645 1.94635069069431
7.45986362952261 2.21730752055943 5.63873692032793
9.89245800173144 1.84265023127718 1.49438551012255
6.97696419652097 4.58147855929208 4.53064421073810
7.42987517147168 2.58819913821650 2.83191314209055
5.64254947457902 9.92127511499615 1.128419659086027E-002
8.68815371391955 5.46033631949486 12.8480376582750
9.55841016662445 4.85347567128565 8.81090499993748
7.46908017521652 2.54273107699509 12.2562594322613
9.52381312395573 2.38676315669084 7.93116722949677
6.64413186971776 5.09161818638796 11.3717867248890
7.66250120702669 3.45650583643396 9.60509630658592
5.99950647560047 10.2117010899768 6.99668511970347
8.55680320777730 5.17745454384232 6.45468915269718
8.90643124995754 9.41059306863633 2.03445671472926
6.91705319640686 7.03444798056453 5.44458360864817
8.85772224654155 6.79692344932048 1.23343852768133
6.19015590477591 9.46663256158286 4.64956172380001
6.88282506899941 7.64957958643505 2.80034909286800
5.83712615001477 5.21044432203020 0.516990102738686
8.51345309556953 10.4406658584512 12.8598782948769
9.07964381000363 9.83400336506827 8.74304118548569
6.90352660568390 7.54724227648789 12.2250089017724
9.42402707020093 7.34999679383523 8.05918052230196
6.59448428291119 9.79000996498924 10.9924750544130
7.24436679476151 7.85456128602971 9.44584474656371
5.97392933651559 5.17040219849285 7.21847195608018
8.45741470356437 9.97879138492631 6.13351088407716
4.99630136232682 2.59389960445247 4.31664695552611
5.09993360174218 2.93368660223416 11.0406700782681
4.42962984303036 7.46866632490319 3.98535183669786
4.65298819240387 7.74551442603622 10.7111727077270
10.0096291773712 2.48392953939134 4.03477401194618
10.0992935490785 2.79989260386650 10.7089342865513
9.51833159883682 7.36743947709011 3.93930103720624
9.78557615931222 8.12960024708963 10.8951947422704
9.818237257368845E-002 1.10250770915607 3.88372401309570
4.63176902109213 3.02912693235855 5.27705860686381
10.2430958775437 1.72683641507199 10.5827490439993
4.44134243556578 3.44411459727466 11.8420491437734
9.59074568576278 6.18950450633453 3.78718290818294
3.82847876682498 8.07157627768546 4.53552191921351
9.68432113597460 7.16703869979963 11.2712574996874
4.28861638402310 8.06620319642362 11.6128005357891
4.87520777853019 1.50651774760944 4.41938816874759
9.47174979252596 2.69606762723275 4.97805235254123
4.98173669622873 1.86079061591834 11.2253830029864
9.50498375864148 3.05588251448934 11.6009821875808
4.46391499607761 6.30213749766317 4.16797293211432
9.10403238651950 7.41364013256570 4.98754048762949
4.89143352408250 6.64680921911808 10.7481781670502
9.56081842648741 8.79489942014520 11.7487307322193
==================================================
Total energy (eV)
--------------------------------------------------
-810.685719728823
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.241505846628513 0.664709050628550 0.492118114816152
1.71835286443373 3.14652335837407 -2.01159458625719
2.37280520004930 -3.77137911523451 7.093041203406053E-002
-2.37625864231219 -2.534786088130477E-002 0.385113756221657
4.002787702030069E-002 0.409542402929989 1.50444086962027
0.526133054805235 -1.96413685143689 0.326516942629337
0.954074403660399 0.209262100434844 -0.889436028973274
0.115699455024742 0.162716794136140 -0.417685981246340
8.680733548743262E-002 -0.659959093561564 4.006131784237144E-004
0.562462147180013 -1.78539916107672 -2.76278797626488
0.164214823978432 1.25323425187763 -0.783965191157631
-2.14806182614642 0.356787542312262 -0.346028220729631
1.43904304542338 -3.14974196313412 3.62695748295060
-1.00968437527524 -0.802975485599833 -1.67167868876172
-0.486735936453360 2.20265719369853 -0.641819701199678
-0.691393772026749 1.23712153090282 1.02095495321641
0.223916272432510 2.28592132511692 3.19717819327855
0.565148210708448 -0.178208301167191 0.590080862393199
1.03178685025234 -0.339387147694843 1.33277572294904
0.373750108417799 -2.48401781339001 -2.23315948093862
-0.963371112575758 -0.771519717401751 1.36617873347323
-1.52421171164180 0.354450224520914 -0.459584109138143
0.745625519723856 -2.34585515643773 0.866133183150864
1.13964920745443 0.771928684643566 1.04837829846278
1.56380494744569 0.278180183091022 -1.39972439275222
0.580627960192743 0.272916729324258 -0.876264148302108
0.768176085049589 1.88380517885256 0.197623964706022
-0.478456689761630 -2.34749578552570 -0.370830074876916
1.76540408814812 -1.78606821463345 0.685541138439848
-0.570849496948755 -1.07949841474675 1.25404990332439
2.51144440555240 0.847558082323620 -0.489277519014112
-1.51558361058195 -1.06451583289218 0.689689808853437
0.313324976190222 3.54961729484137 -0.726635478534294
-7.605391997429704E-003 -1.78323796997611 1.31083343397081
0.570720996639065 -1.82946993191335 -1.37813351277802
-0.605839946529815 0.365400731083523 0.515324360056522
-2.02999917116290 -0.540600950359874 0.155427944964681
2.36611584321780 -0.940535170001024 -0.422975596240463
-1.49776817689875 0.573965239913156 0.167334592646840
-0.253850552351117 0.911491639571990 7.037589215056550E-003
-0.121688860789218 1.64081154529172 -0.466336621784730
-0.169674433604341 -0.120613453009540 1.13721000660537
-7.418081170091596E-002 -0.303851389064917 0.902172805474539
0.162837833271506 0.107942098010682 0.577140511663568
-0.345355665142634 -0.551072436298814 0.745496551339725
-0.792050381432074 -0.516045703953914 -1.51780360720986
-0.255577525630201 0.337815729866302 0.600243426764447
0.836692715159944 0.433550293700902 1.18949042549319
0.151049966699187 -0.520111407640112 -1.19631682981490
4.408011132865766E-002 -0.976595796904879 1.10075005804807
1.03194270641049 -0.564354498841836 -0.648704227328109
-0.452466164681039 -0.717929075714363 0.812528188286705
-0.166051312432230 1.31160666357179 -9.773929271397910E-002
-1.65921923716117 8.165808789993589E-002 -9.357879137610575E-003
0.700988122298605 -0.405734919481192 0.194146783660137
-0.152677632030524 0.786446257234424 1.19074407317995
0.160972015873694 0.213696234461386 -7.811880898879580E-003
1.68010803128375 -1.02679406865715 -1.07369085501687
-0.786852704463713 -0.158015924610578 0.835673050141026
0.197045587160566 -0.681688331237969 -0.491313334032778
-0.260464751821236 0.659554768624796 -0.463738350589132
-0.376392510146834 0.632484241695893 -0.734691466184789
-1.34835474665329 0.374893992145205 -1.31542522778377
-0.236828798703650 2.03668323573535 1.77842077389536
-6.300715802792330E-002 0.167103173051627 1.19955606043619
-0.166002195212882 0.324063506128020 -1.130116450988694E-002
-0.180334259651185 0.947204261996728 1.52181796484767
0.728781288475904 2.65924707402126 -0.566596485361402
4.070650617359255E-002 0.979576643776519 -1.08645371387979
-0.330510747104515 1.10296652293453 0.289468301135416
0.260321126903138 -0.861046233965895 -0.157819730782024
-2.21623288399047 -0.819208522907499 0.858158733677178
-0.637708574448041 0.534077232932341 7.563085325357542E-002
-0.882569265185749 0.808511891110229 -9.713426606112620E-002
-0.849332662166467 -3.07261376278913 -0.490708641295189
-0.879035864283636 0.192524061545581 -0.224793503054679
-0.328155580064253 0.284536232661807 -0.299005633910362
0.928388566519225 1.49496822001960 -0.432776408872782
0.627094938305527 0.158050337343806 -0.263476954860152
2.05470628659940 0.278517166956965 -1.39588464796338
-1.50798223345308 -0.834554324307155 -1.20458451963099
-0.265463154466985 -0.597151997135419 -0.307413370644676
0.735746246312976 0.309709656935903 -0.586551685694735
-1.13380438034656 1.43427225618700 0.693180965827393
1.11782513622877 2.68300043412639 1.17899688119197
-0.214122029914122 -0.559528791586324 -0.269120252625949
0.922202964259388 0.612539065994623 -2.12228375324991
-0.445519727388428 -0.258846805965175 -0.712723794301155
-0.606123524203720 0.365317080331321 0.598753144775657
-3.68433222586427 -0.124514460766331 -1.34226324224143
1.99023357986477 -4.06365358672644 -1.51709659939963
2.40698758572419 -2.65397524762335 -2.66889282685414
1.25921409001286 0.551518051058362 3.945269093878531E-002
0.788165939545878 1.01329297022349 0.181935980690469
0.539290944757953 -1.65175143110905 0.107950606446094
0.132058050276074 1.37794904708301 -1.76086582682778
-0.520528899282631 0.732778936615854 0.984869431274982
-0.216947440222594 -0.152767980851418 -0.391497417409222
-0.197864769482001 -0.375563441636288 0.323918586925261
1.29572147128757 -0.408747297688797 -0.963883152266279
0.418754941789320 1.94167419866920 0.278848881968136
-1.76392150586827 1.22917989570083 3.16414798483043
-0.395872985148372 -2.29298706764630 0.697823627854512
-1.47592810580875 0.771941185084348 2.21929452719527
2.398252459849850E-002 -8.755190735596710E-002 -1.201889254315470E-002
0.298301535114207 -0.535244547484925 -0.242680584621531
0.147989358410384 -0.283032339781982 -1.079664121820248E-002
7.272702763145816E-002 -0.351141469082809 -0.123561435474277
-0.820683253448065 2.10389340516176 0.167469038124455
9.666431287756042E-002 0.491228305833419 -1.08685998829953
-0.710621170786896 0.207384468908864 0.372844131366992
-0.240905769537672 6.094390903962982E-002 -0.560556220788953
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.5556543370954 9.76882194520287 -7.96316813008732
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.218405673802608 11.6224759558414 -8.92365409058186
**************************************************
Configuration num. 131
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.327219246216550E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1758138363082 0.316859522914463 -9.564640262682846E-002
-0.474265706098324 9.75017645549528 -0.407336628219742
0.335467348009606 0.546204783216216 13.4506538902203
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.80969743204033 0.448603931300316 1.09661181774569
2.30927800202673 0.542383829019037 6.23119173318702
4.04472086039164 2.94173578905920 2.76930778324740
1.52034398276218 2.79548576557071 4.49189910283639
4.92041236492319 0.693897130321153 7.86498025698280
2.48291989820583 0.835985825770274 12.7566954073316
4.14726164071375 3.14306415715908 9.29951071313629
1.64319929891777 3.15498572607843 11.0088760979511
4.29862181266064 5.27521088403087 0.896277256299022
1.92753661005054 5.55026654997947 5.76823522394879
3.54443948891589 7.82234145930849 2.45668667088959
1.10047585765961 7.91502890242007 3.98769172270272
4.43133931857993 5.57627799215754 7.52611177987041
2.15252985584815 5.75047982202361 12.5922155399951
3.83122629519261 8.13635149495698 9.17842294428664
1.36384018912763 8.13843326018288 10.7546583434220
9.83535758579553 0.431497172420682 0.911956041405284
7.42274018971632 0.706123755642099 6.12866218112266
9.08477034580120 2.89405999989917 2.50589828189147
6.74134990802506 3.00678952329285 4.29007846718365
9.84679523561466 0.871092126890992 7.73630570785962
7.48183727353464 1.10431326462348 12.7057576936688
9.21091819205316 3.38372799051346 9.29342877477486
6.70007990134832 3.55328677859715 11.0002974595641
9.38273222283999 5.42252713570749 0.747126794646724
7.07994884352510 5.55836895234571 5.90174005665162
8.56726698182439 7.84097570114375 2.43971913300308
6.11263884781287 7.93668350151126 4.17382929836783
9.68592783690466 5.80998771659102 7.57679772495979
7.20737391148398 6.07745877509796 12.6582318122463
8.83681639042949 8.31697144900819 9.19366317905190
6.47061251862548 8.22879768280433 10.7234002181421
4.06084264509414 4.53279765689987 2.34328271153295
2.23638941039471 2.13786421398614 5.80889491562972
4.49795165837273 2.00030017588302 1.53297894668183
1.60016705093448 4.39812772215480 4.62513829256914
2.43981392670136 2.55963427633921 3.11010879121146
0.531556024232762 9.50767494753590 -8.653762661212253E-002
3.68690541924922 5.23783618352649 13.0964444318599
4.00520671853432 4.70594206602403 8.82836906986348
2.15837628086083 2.40623981007604 12.3808947913128
4.68959027236047 2.21798719083724 8.11864144226785
1.75746579896138 4.75861437499285 11.3768456693105
2.63689576058627 2.82942323934161 9.72507204448687
1.24848944788901 0.358106960342522 7.41714991014032
3.54278390729939 5.29697163976246 6.13710969016096
4.11913097029160 9.31643133699077 2.02030671077704
1.93803096884512 7.15658131497960 5.26408567102253
3.73808818314105 6.77967498050438 1.27254900442299
1.24316512105041 9.42673082746546 4.53335550918480
1.91218463885173 7.86712969963193 2.62206859558690
0.736316617788120 5.21859493198253 0.304785243585815
3.51460320739669 10.2984713227760 12.9429128158949
4.13673046451724 9.58816435905564 8.78417149225239
2.17773362725796 7.29135668825976 11.9815681157669
4.22102473975761 7.12305900196725 7.88896054067429
1.56239680277368 9.72004257527369 10.9229371023355
2.17344805230020 7.94394666226825 9.34942169493372
1.08924204378263 5.40570803062721 7.11090309645965
3.24252908407691 9.89784787339770 6.42297859263838
9.36485801132933 4.40514288475665 2.07100449735167
7.39042318138823 2.26976765910316 5.59322072547614
9.92084442387731 1.96183246390868 1.37678598393469
7.00017171297280 4.64799214876872 4.47079021224721
7.41401648393970 2.57875342116247 2.80713733502050
6.19569203289196 0.389476227483887 0.387000044139847
8.67120134644808 5.41508620230744 13.1214391814984
9.68938667045982 4.87620834408713 8.93155673815560
7.34454456358062 2.62694847244839 12.1612317014588
9.34311699085271 2.42124139516242 7.95525335183056
6.73758619518819 5.14117259024249 11.4373977354491
7.61163958258082 3.45363459274832 9.64770412468525
6.52282978222474 0.597578783441263 7.49937615174264
8.59398451965710 5.15928705044860 6.55162132394007
9.02466180684611 9.21446604479628 1.83745370594281
6.85903519069844 7.06697967722620 5.37768702813493
8.81031914678663 6.82573147850340 1.20632325261469
6.32338516947893 9.59511936122907 4.50270642382146
6.91502013280317 7.81191312576923 2.76813348385606
5.90864192503887 5.28770596404713 0.479472937948571
8.57357547266702 10.4203428271574 12.8101627037040
9.01729850657527 9.80766583275392 8.75308681132479
7.05584029954012 7.61624078261948 12.1737409035997
9.56892623323956 7.32841646123748 8.03675426032444
6.57398149105666 9.87406836878221 11.0674930141962
7.25471358234121 7.79475006009350 9.37636166828232
5.98787869933216 5.14326755360900 7.08620409146311
8.42556500497019 10.1053690210199 6.12232655450989
4.95739131319878 2.63688222543450 4.33677276905668
5.04251540150136 2.89722818275143 10.8578106873594
4.35802096418184 7.34048292725377 4.06658202663795
4.67700911607294 7.65245055845105 10.7027990132247
9.94824031256589 2.50228134048416 4.04559616291849
10.2192423873932 2.69937258784724 10.6029171696313
9.54486133155088 7.41663864424010 3.92129868495274
9.77193929408074 7.98272100261450 10.7274257032245
9.93795837495117 1.55949155312356 4.53783061438398
4.49387022187176 3.35327236774787 5.03301544790823
0.346422637664439 1.33252566474835 10.5614129929139
4.54283601316475 3.35454633718917 11.7947234628559
9.75405447146974 6.37648330807107 4.16629982447110
3.83854992853532 7.83914731971414 4.97294221071137
9.69849278021134 6.91288126732462 10.9295894752715
4.16752144820921 8.17581161418806 11.5247446570163
4.94311763034281 1.50594525389319 4.68269773508322
9.36309232677365 3.03960585659240 4.84540968891643
5.04184874927958 1.83204541542953 11.0484674839133
9.54707148940522 2.81479291347551 11.4450368868218
4.41889377755214 6.33685646455586 4.03925077010320
9.12929767431486 7.89425210354640 4.84236859499177
4.65593998825233 6.57186834933649 10.9286882253223
9.39034822272657 8.49617928678469 11.6040248095850
==================================================
Total energy (eV)
--------------------------------------------------
-811.960792135844
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.83913930369694 0.897480208071049 -0.158943161045119
-1.74358563474324 0.536107449090934 -1.30156910578142
-1.97740884190251 -0.708168450636496 0.829634365923503
6.469774480701088E-002 -0.543948634207409 -2.38346934067298
4.127968944001103E-002 -1.66768085879153 -0.979998021516639
-0.702961869182122 -0.251559115324484 -1.42859464760150
-0.838914789761471 1.59749694652010 1.29716209123046
1.00846908855032 0.160269215278967 -8.208204434989837E-002
-2.893590018792902E-002 0.649772913964641 -0.111521949277983
2.32954321430389 0.672190148653545 -0.767635879171824
0.199695013327885 0.802095837063037 0.902502169259834
-0.583650122123622 -1.30163271591091 2.48528782480863
6.669526021770515E-002 -0.453565984044123 -1.45387087003806
1.51093640200026 0.841040061202800 -1.20075869734761
-2.41693391220308 -4.95958383839055 -5.956975879722030E-002
1.11614714758374 -1.54596227512583 0.205221122550310
-2.22676876653352 -0.807477334703410 1.27730129270837
-2.02825437282379 1.64768545409431 -0.395224362348757
-1.817229405143722E-002 -1.71972970264660 -4.701220553570945E-003
0.172034090455295 0.788635468385149 -0.730017095114186
0.447793287437653 0.722594168500872 0.976540091572206
5.16036256407016 -2.001869476405426E-002 -4.23286987059243
-0.669145099430731 -0.723297599340104 -1.06605439421649
0.824359396142624 0.330449697015706 -0.353306586715077
0.854098274731282 -1.35524920784956 1.50272956899264
0.289508551487618 -1.95674979840151 -0.124026923447485
-1.72725669592365 -1.45253493846830 0.536223248716223
1.832239872123159E-002 0.680525934890606 6.832143191279468E-002
1.74427465643463 -1.25630755869215 0.585201680410969
0.459587655734634 -0.851959817127839 0.326054752650998
0.702189708545571 -3.36623985151318 -8.204799878502111E-002
-1.77302431887040 0.730297229828067 2.25114742035990
0.667872727741758 -0.679049277501599 -0.732495855234705
4.152917137131425E-002 -0.663717170608746 -4.003784506004463E-003
0.423749332680519 -0.367066539964370 -0.720635724734259
-0.418190032791489 2.33806963153666 1.08750249585419
0.550589533774771 -0.169598718650345 0.348368761373834
2.32263543227523 -0.826924681444871 4.552623238200938E-002
-0.368580415428459 0.983354125430078 0.768974148768315
0.813386842181652 -2.104217451555863E-002 -0.518954875973129
1.10427251215767 -0.839996427004115 0.570156460528424
-0.265214708245565 1.62574338307115 -0.370298133736696
-0.411049265636128 -0.521319655371489 -0.323548090853157
-2.17911739885983 -0.650427344104561 0.465811401510372
-2.01731082404476 -9.917022295753865E-002 1.49507300144004
-0.288915379741542 -0.273151854744807 0.997298853262607
2.877308535608092E-002 -0.642365123700015 -0.114481662028744
-1.49125646756016 -1.80788815499594 -0.708764571348121
0.973904381674794 -0.973824632821027 -1.52574947873505
0.419158475727231 1.72038337511202 0.755857164907180
0.247181757524347 -0.130796598586628 -1.00063976752084
-0.970317651913399 -0.417721324214168 1.08315230352516
0.264807495431339 0.521448834402241 0.495289729606545
1.25160842876581 3.24508846622046 -0.512223876968899
-0.520396350211183 -0.261787547101615 -0.199720737429395
0.318451691246656 1.26517842064706 0.709105343269461
1.31293965397183 2.36783653846904 2.51194333903510
0.684251421455144 -0.691499409543080 -0.310872132781150
-2.01366455601724 -0.434959244763495 0.480258874890132
2.57491947697522 -5.830052461588436E-002 -1.702935184621208E-002
-2.710117332791950E-004 1.32656915052121 -0.963504541438385
0.196551982036964 -0.655181227599719 0.242601251342036
-1.67288397789263 1.01794582247785 0.464799117462440
-8.548623384179738E-002 2.604448017171832E-002 1.43813632563523
1.42430291231251 0.440125571977975 0.202247844146980
-2.22880430452711 -1.12314144393065 4.37679637209143
-0.842058796163180 0.489492427820234 -1.39381046592646
0.157327158435876 0.939371907406742 -0.550260203291673
1.31045764077788 -0.229041836822798 0.967736865454257
0.675351240105863 -0.605139036562578 -0.122066117184342
-0.341854806488024 -0.671332517782344 -0.672453656337489
-0.119017177673077 -0.174666575055485 0.123204729645261
-1.03689142666884 -0.715826381828252 -0.518063869794561
-1.02415176290280 1.41495453680031 -0.690068218962129
0.811475117921417 2.99830150213703 -1.23976830029997
0.127994125896297 0.736284436820052 0.280113790330803
-7.029467984120846E-002 0.308813427727573 -4.125922987414544E-002
-0.296299561052149 -1.56004522353084 0.310593276171312
1.20464553976283 -0.304199107311775 -0.479267261622558
-1.91871437749047 -0.141589791880447 0.999184913563760
-2.07300254247663 0.852021140477191 -0.620929329591422
0.348331101403744 2.30570194283425 -1.95598844351795
0.751797529907909 -0.230750355727902 -0.427035167946349
-1.52489039066717 1.62056089756884 0.337836850633486
0.258732997849817 -0.995665173941315 -0.889945395673182
0.908495960280113 0.615415878483937 -0.390483850399776
3.242718162482060E-002 0.700078463905562 -0.608902725219464
1.67100634447149 -1.32743987370892 -0.105795964484784
0.280820334677151 -1.44674207198646 -0.114934289619540
-0.587852254654106 1.16537088788574 1.04066211501079
0.439417068972977 5.54509516361934 1.567813707011437E-002
1.35753729712226 0.458915067116736 6.361283300576528E-002
0.735232259872618 2.07546403058267 2.22694741874154
-2.897251868336950E-002 0.303332999355505 2.576813618130192E-002
1.31491648018960 1.59957622204434 0.589105191236595
0.191576439689752 -6.389259458754318E-002 -0.185974280032650
-0.247991479088900 -1.61057831369937 -0.407887057840170
4.474671558819125E-002 -0.388748189594877 0.420438129691703
-0.404613742574810 0.114375271068489 0.106007254563017
0.224847511313235 -0.405325116990416 -1.43550579280324
-0.293974022921838 -0.415216483406682 -0.304901990982864
0.700429738636720 -1.20828839627851 -1.30904428897290
1.733019489509941E-002 -0.359101915876867 -3.765217380068385E-002
0.233771388333705 -1.713873113052683E-002 8.705032832744113E-002
-0.498391507179355 2.10089981295814 -0.647032376142852
0.415474678074237 0.202366116083272 -0.338901091625499
0.231216258276580 -0.615610477277521 -1.206641556922971E-002
0.146867929302892 -0.229937015201511 0.855842600381645
-0.127050849863716 -3.81184375328961 0.576055859509035
3.837027431050790E-002 -0.237657539241450 -0.429827041003775
-7.317297490990204E-002 0.233827706451175 -0.267603094737272
-0.262671460566023 0.330377814543268 0.330470138787195
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.9977073856102 2.13200554807189 -9.25520760612123
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.03016804039170 6.91873612938377 -10.7370012359013
**************************************************
Configuration num. 132
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.327219246216550E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1763519841301 0.319013702856390 -0.120903282380735
-0.473777159229775 9.74577527502711 -0.396938278646259
0.335082541758583 0.545578245294826 13.4352249796930
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.73436679658767 0.474726885736445 1.05360884705603
2.25544352683822 0.573337552556582 6.26044577445082
3.94547234618038 2.93302214350117 2.69183790618138
1.58009024466894 2.79129404524628 4.48927820040649
4.91623999483462 0.703205172686387 7.81697088839694
2.50934922500590 0.849121896942420 12.6552395508302
4.09819894928863 3.18447275323540 9.30970157748832
1.67397726934970 3.11242813803383 11.0181030741267
4.20476923856891 5.31484548527092 0.893826719467876
2.07195946395360 5.54301871962098 5.72086668687439
3.48823347561313 7.82765642923401 2.47841866321454
1.16391544643638 7.89533477358434 4.12136478236646
4.54530403271327 5.52864376884859 7.39587293401316
2.09756124305053 5.73168374121402 12.5361141614047
3.86384379856733 8.04150351815743 9.13749584482154
1.42288677677295 8.11295164084538 10.7099057118803
9.84685250784756 0.448160978261263 0.831450218685606
7.35435869957674 0.775169482018848 6.07963872563891
9.14489088410771 2.89419434401281 2.58763688386437
6.74252961051182 3.04487691530989 4.22590027984095
9.83048161274543 0.922254971260782 7.77356779682374
7.55502855626044 1.17703414281810 12.5658132373683
9.18354487928559 3.36297045197407 9.25093846029892
6.70550837523483 3.57418913720738 10.8946604613457
9.39998513892825 5.43323778063943 0.776140977582188
7.18132948155818 5.43876649869080 5.85781632129358
8.62492062866107 7.89755974239327 2.41976294476820
6.09642946193358 7.92074192326807 4.13767438235292
9.80602295374622 5.75865769791554 7.56465256204959
7.21912023021050 6.10550616681282 12.7207445672928
8.85354521280362 8.25387675630435 9.06466172785331
6.40391683502867 8.20786458536785 10.7366406311032
4.13172854414225 4.49442521221512 2.25071926053204
2.29714037546194 2.07727527133732 5.80829482865969
4.48310270637514 2.04158508554440 1.38011414026989
1.62997669361905 4.41281363150482 4.66724366527608
2.51004054296453 2.41358008625844 3.27869917706291
0.692776623467215 9.40936789116113 1.260420870449259E-002
3.50061603771838 5.28515313497588 13.1782867132492
4.11430059160922 4.73189958975959 8.71074161661937
2.45275275083824 2.40291313181536 12.2934941247933
4.58910403155867 2.28240634131285 8.12165333057753
1.60883321204106 4.72308924510259 11.3090051519590
2.51298294684693 2.81455240128813 9.69457979766810
1.18749019939030 0.372709138871239 7.45474853061305
3.59911973837126 5.19357791634553 6.10370191010712
4.11474317547755 9.35571750379877 2.13275185225611
1.92940181903548 7.00681200965109 5.24192380647039
3.84686250876749 6.82759271825507 1.19908157619846
1.29322428564632 9.39621966587112 4.61527751070783
1.86778369238279 7.84702083523659 2.57547060817403
0.846118982751640 5.20228741684531 0.481764987736035
3.53753698603782 10.3828503947268 12.9474973090178
4.22612952914996 9.65824817451875 8.86305185707552
2.11511943588558 7.23710767358295 11.9913336440404
4.24494924157659 7.14667626771490 7.92385327133047
1.59905571738889 9.68253329158244 11.0638260451800
2.28498433884425 7.90588656014564 9.32552156488528
1.05273569549446 5.38090853762061 7.00864437240366
3.25099863432134 9.84847710806790 6.41686189004150
9.39566387242339 4.48554463797826 2.17270123810788
7.44250341328404 2.23792332274605 5.48260329716596
9.79763808604513 2.05990777400130 1.31849959116616
7.00025941084851 4.62652676467290 4.50153097659314
7.50457104648957 2.61249874295222 2.73792459274504
6.27714376524234 0.444893492131704 0.476417204129232
8.29932143992974 4.87784000327432 -0.227931008276014
9.66004840253466 4.95989755513080 8.95679012137772
7.38999858121096 2.73032972212022 12.1204428537343
9.28516432674716 2.49998354747064 7.90895356282881
6.82278177849499 5.12086332645889 11.4034528706920
7.62198537668765 3.36480680885813 9.55389533215036
6.46954070343374 0.718167596176860 7.37400657752693
8.66548948536967 5.21678828362932 6.48593655407556
9.04787759081669 9.29999167137871 1.66869397118645
6.79419434114514 7.04041465208707 5.41100182053354
8.82038525379629 6.88619736822133 1.13695866187471
6.31328259688626 9.48630889041305 4.52359330783377
7.05653737033128 7.76953770549554 2.74858267525160
5.78904856141640 5.27865871347112 0.479702413429683
8.58190030071524 10.5263607702964 12.7022146183315
8.89008200346842 9.89916271201979 8.69972863062956
7.28397954830164 7.60939255965817 12.1065788411234
9.36533394027735 7.29877811308275 7.98236336414104
6.47757959649956 9.82197783230319 11.0112940747114
7.31908569791431 7.88990825824615 9.38751658294379
6.03541409382830 5.05992475019912 6.96097492266724
8.36174307502224 10.1213533889453 6.11887983364720
4.92226729547631 2.63537481200969 4.12716999610531
5.01235667798566 2.91608305291528 10.7989169510535
4.41704020902092 7.33048563729739 3.96893605910178
4.77858296765476 7.71906680210641 10.6892359658613
9.99704490113849 2.65411869542737 4.27000541606548
10.1865305769889 2.71570197099240 10.6680414093302
9.62861253001292 7.56388090529373 3.87968679238055
9.84195162084644 7.86021058540158 10.5935669910423
9.68601939429401 1.75105666639042 4.71719970043312
4.52670045395309 3.37980521914543 4.94725817956212
10.2476047986950 1.64701242018845 10.3754517708496
4.47011775040196 3.32021129940985 11.6940755546767
9.66632967071777 6.41934208259681 3.97575960871973
4.10521398263171 7.56259969218875 5.10703541113833
9.63486133202623 6.75210054623514 10.5681193355269
4.34406516514938 8.37265450244903 11.5501570584935
4.69038456847444 1.38155608417476 4.47703731511984
9.61538316614526 3.46726226759774 4.98043133990541
5.15956088202856 1.88924967579993 10.8700145117406
9.82831373295242 2.80487766064370 11.6991483962437
4.67195521333061 6.34452623664872 3.97149123512265
9.13937839823303 8.02373771361842 4.70948323931598
4.64049046383282 6.61788329883687 10.9356649220611
9.38074852914714 8.20809045722616 11.5598067941804
==================================================
Total energy (eV)
--------------------------------------------------
-811.187712315743
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.38050516421991 -3.793463894684562E-002 1.18811532175274
0.600514163116693 -1.34529270264901 0.482577924636971
0.664075256539217 -1.18640447594506 -1.57672065171126
-0.858374026080250 2.095832026386046E-002 1.18711908686004
-1.48874065575495 0.178101223913055 1.36344871378994
0.763221089538487 -0.751928165960728 4.28482878026698
-2.16220830562400 1.40653654007892 0.175043109367354
-0.711108448280404 -1.136908971485055E-002 4.738836322378703E-002
0.726913057954381 -0.104036366676901 -1.55311225407169
-0.899030063487782 -2.64081709538717 1.47944756628143
1.14245398617223 0.973985423608559 -1.60531601924523
-0.593769810985428 -0.918453009710945 -2.38329094236406
-0.311368486966806 1.59907817439682 0.654848746007841
-1.18371363279785 -0.302847880358068 0.731691559472335
0.776181423796123 2.47781854165557 1.37765808493496
-3.657225403476420E-002 -1.84602687585332 1.00700792171459
0.708256570671265 1.49397130252751 -1.02040309453202
0.555638463847412 -1.63086861181727 -1.88050536648258
0.198544810470187 0.807173175763051 -0.289666731574737
-0.145879344649395 -1.83647397780467 -2.06851522615103
-2.05610832292831 0.664523315920129 -2.31643786303336
-1.26995056689817 -1.58614932694021 0.923605126332464
0.981019165375861 2.00692898691295 1.32415896152814
0.676615836780198 0.619965082369522 0.861301136810626
1.83730048133646 -0.634998294710790 2.52005778000856
-0.470279701032588 3.06799505103505 0.425360487471980
8.646348612026147E-002 0.325220239532541 -2.02312244275462
3.00993110833516 -5.451754715781559E-002 -0.311321763745212
-1.98925734322017 0.840152552719684 0.144700342216832
-0.691019138588068 -1.90779142751922 -1.00513715364332
-0.554146269621360 2.44309426169021 3.25311971118528
4.72746149725918 1.13866311875260 1.06729110119485
-0.951229758205022 -1.00849620508510 1.14536016972120
-0.246041942641912 1.78282076578505 -0.386665919857895
-1.10820698918510 1.19931799150198 1.31249704826192
1.239997054137317E-003 0.342363298448652 -0.380458911056718
0.251835120068634 -7.791488514699541E-002 -2.73610577283764
-0.641255068673719 1.83488637319189 -0.186259490004852
1.82874031499919 -0.192943068818950 3.049755937246899E-002
-0.165482872336337 -0.860058972343820 1.01022464788881
-0.663566842291566 0.648254968396982 -1.336556977818387E-002
0.500275282094745 -1.51689295119862 -1.74920047706873
0.422160978702382 0.583370678856179 1.16887066304771
1.22449227639726 0.215698678231647 -1.51982395128960
-0.604356555991974 1.123576751178799E-002 0.975097563909340
0.554600327360663 0.341296615751982 0.709145520536761
-0.460813109012051 -0.160634974508003 -1.89657122832073
3.229137118943874E-002 1.82806342427277 -0.671182899002834
-0.526702562521452 1.85690423601929 0.845799869049782
0.216957188226716 1.38243954223547 0.498081126026409
-0.507806971231730 -0.214590542904593 1.87218327837653
-1.95634050838744 -0.561653984854892 -0.818158389135146
-1.01204055913892 -0.893222387561319 -1.31711868307851
0.268663440665082 -0.426655751063022 -1.17312429100709
-1.739963530162005E-002 1.18038263800017 -1.41805481856576
1.71281478943964 -3.22983181438367 -3.35539039920934
0.178118730515362 -0.577512846055135 -2.06911075814200
-1.92729283581070 -0.374140752525777 0.628587455503406
1.21625094714750 -7.587776716878762E-002 -0.197249056187242
0.964912968292052 0.294131484586512 -9.449098177459463E-002
-5.313065126079617E-003 0.208167074971201 -0.769454791318269
-0.610214893775037 1.56119324779973 -0.868020564571115
-9.695228341856314E-002 -1.08786637781473 -6.311669333615613E-003
3.237785185503732E-002 -0.576384664171838 -0.764882500980581
0.143781619419981 0.551313445261134 1.76201885209556
-0.731756026648560 -0.615472822278265 8.973844981300028E-004
-0.392099066589646 -0.160348078113716 -1.34463607226297
4.067606828408606E-002 -1.43202834256053 -1.784887046651566E-002
0.724646149326953 -1.05929798472267 4.464202179293294E-002
1.77061880323286 -1.61154246881985 -0.852177830814391
-0.288588652450095 0.792067926736418 0.264037765928463
-1.93484798115688 0.222118805902999 0.475023053192751
-1.98473115703496 -0.665504912657448 1.39455110662257
-6.477281153097204E-003 0.385049244376135 -7.755972812062119E-002
-0.739036177339403 -0.874083021476991 2.53038823205817
0.309511640677318 -0.868216583851838 -0.148964040906398
0.433880900459375 0.174998017745165 0.506332713158792
-5.968997616529848E-002 0.904525955168934 0.891071200750753
-1.58949053999313 -2.045249312227319E-002 1.32347696058790
0.105314786472981 0.213610173209874 -0.901389112825636
-0.137252006983819 0.347239585138495 -0.904388980892269
0.576069223675871 -1.41789223133357 0.450259034560453
-0.958768001748489 -0.210337849761468 -0.525055239108162
1.64434991946211 -2.02176831692092 -3.49441429475088
1.02919496436674 1.79276995901711 0.905644942351892
-1.63889844559759 -0.174522931249193 0.517624613647885
9.679177921182985E-002 0.296856813785524 0.298788039359885
2.22100125527368 -0.418379376057451 0.893534590075140
1.15994237149293 -1.80728723015056 3.67035386086960
0.343010707622129 2.77145571007708 0.811184294748904
-0.671399103230602 2.98657125085706 2.46907714806143
-3.48234339383193 -1.57968268781612 1.38905508762434
-0.303681395373158 2.21693493801628 -0.651258255811572
0.317214312546898 -8.508655743208794E-002 -0.413479901220783
1.11831662148771 -1.35835913429279 -0.329037698893562
-0.415535149941414 0.207046835797974 6.663783509011358E-002
-5.918712685363462E-002 -1.39639866087129 0.455213996881694
0.304271536791995 -1.52405570250200 -0.994117944343426
0.237688546788402 0.208877546873229 0.682993468677323
0.471900325314446 -0.392734283343765 -0.498392380145086
-0.133934531251089 1.31281739826758 9.837244479977096E-002
9.536129962449556E-002 -0.257838312496992 -2.58584986686644
0.815116637885752 0.581884346770593 0.157573221744713
0.326505431020598 -1.10757126272682 -1.16544315955842
0.816375874972306 3.78003582679441 -0.909976352099222
1.544123397430383E-003 -0.785003156569084 -0.823400265855157
3.337625271403907E-002 -2.32039192532364 0.351823964787593
-0.840593674181457 -4.202265133158327E-002 -0.187082228842626
0.118768742732350 -3.48950433275267 -9.391766695475734E-002
-0.728312372318528 0.105214764761605 1.10550221785877
0.158563664250637 1.06550544991285 -4.824087256441879E-002
0.333108364952371 6.736158379508747E-002 -0.816858184908852
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.7490388161737 -8.67070856451937 -10.0142668633664
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.5617824988463 6.94774922371566 -4.50345166179472
**************************************************
Configuration num. 133
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.292292851874110E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1818585362320 0.306505082040672 -0.136338809979266
-0.473141487411454 9.73527077920008 -0.391858063064795
0.334817877182372 0.545147320919211 13.4246131820538
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.78420256804968 0.531950919890080 1.00377335630132
2.28811201556767 0.503773633831234 6.28602802891755
3.94797933856683 2.85532496179474 2.60297499020025
1.57715903409231 2.85618513090224 4.53443155945322
4.83519546547322 0.771923310060460 7.84746220669360
2.55303564008096 0.796846329203517 12.8087779614193
3.91382796337384 3.23820239146510 9.31011118092561
1.62061264918976 3.16774107013666 11.0236674948877
4.15950334480409 5.34988964539421 0.916128835624171
2.08840562727395 5.48045466307870 5.75232510937480
3.54933654941329 7.83458999763697 2.51817601148521
1.16161616916873 7.84157373021130 4.13938192058002
4.60433112425504 5.51163565215871 7.41825100275783
1.95557556979754 5.74951889108185 12.5690066485183
3.94858175802309 8.08212858438467 9.08607143466507
1.44859442809639 8.05327005865473 10.6712027296627
9.85259357953291 0.479244873806093 0.771312948613639
7.34970129889383 0.782306299557542 6.12453182116227
9.08911591878302 2.89230737850031 2.63748539468596
6.73850193480829 2.94910743864663 4.16724952880832
9.84412882015974 0.970436909154095 7.67515166018510
7.50807978464745 1.11051641856930 12.6250646231938
9.16461685974549 3.40886089250025 9.25341312703495
6.73106595247023 3.57457606406439 10.8761245756710
9.44515174031326 5.40365177211485 0.917169608063667
7.16507392626847 5.49961350716621 5.81157791362648
8.67528519330911 7.94498840076810 2.39331273014849
6.23109247625009 7.80221206907729 4.15488635622826
9.77843296897273 5.73848184710271 7.53883986241286
7.14724103897004 6.02800574544690 12.7186458215568
8.82377720236043 8.24281098643859 9.12651931251978
6.50490540939804 8.22708191193862 10.8235690538385
4.01392462689873 4.49033847791127 2.35867178641118
2.26650826446820 2.12813170160225 5.85513404081971
4.39455129325112 2.05461930470638 1.22402942570083
1.69195774684214 4.49033251007334 4.61509358334970
2.51489577847971 2.33026469241067 3.23013836193972
0.711000057335410 9.54332628455221 0.119468439372597
3.19384039888818 4.75711546239092 -0.202256869185804
4.08987794160620 4.72472937602650 8.72589721541632
2.54599027025091 2.35395759983597 12.1885342239005
4.43921899754418 2.32765852546626 7.95783294781649
1.57551876333955 4.72703712701764 11.3123760706583
2.39516016576428 2.77823897873942 9.61200457130542
0.720024818663535 10.0488382181688 7.22741978384335
3.60989552929897 5.12017866521045 6.18036126206787
4.07763650522168 9.36060471797686 1.96097049667171
1.99231022876872 7.05682761439519 5.23558681568994
3.83973683043757 6.96482633045154 1.16871930315480
1.29606764123634 9.48844674923436 4.56031327325240
1.88332440326545 7.67353123136234 2.71186892171261
0.797615330322112 5.14909274188973 0.467124834210501
3.59417189522984 10.3120954248621 12.9242454726511
4.34819204985065 9.64204577792530 8.81419352080812
2.15307507642143 7.17174660951429 11.8743564401663
4.37910099659375 7.09920883239346 7.74908896899833
1.70511907400719 9.67416303065738 11.0614214115475
2.25053951945792 7.86408799425654 9.25314593923758
1.02358768924401 5.39074477698331 6.93393053532600
3.34669427443385 9.70828983982299 6.33975523390483
9.45310241306940 4.48108521144146 2.22653275367515
7.59019424231022 2.23744954665157 5.36895427631805
9.63075192368921 2.08489139152193 1.30187395285548
7.06476883148335 4.58652892714401 4.41862504357983
7.43208486994366 2.73429560304119 2.73913562009564
6.24328653609874 0.502170117340910 0.468365571172425
8.31237045860080 4.90878806929687 -0.166742821160688
9.70285613202354 4.91506160888469 8.92700557374890
7.49670370503993 2.60192372187043 12.0252496146143
9.32765011389206 2.49229196309447 7.87998974738073
6.74948959540905 5.07465558147623 11.4777554777852
7.54833781338975 3.51537901995400 9.50478018618128
6.45055958568123 0.681271963696768 7.48647011905189
8.62267753708296 5.23689245521479 6.47667562545434
8.91405293255304 9.38818195100647 1.74686949007917
6.77084400439303 6.92993011711599 5.41593915680247
9.02938420607127 6.94395815444074 1.14740666653179
6.18592606968855 9.33703497632749 4.77122952361201
7.06826428723742 7.68459504081642 2.85777922389482
5.69496707313426 5.40735408342319 0.465500050906067
9.14932328742243 0.812152271113266 12.9262062022507
8.97778169268280 9.78069653522405 8.59331605696839
7.30851629588732 7.65533142780701 12.1719907055561
9.32381978876709 7.29529756426575 7.73816936414089
6.52251610281596 9.86025276120683 11.0350646262373
7.20662356550756 7.88886197993296 9.32066168799239
6.09682519378193 4.98841082521501 6.95875386407322
8.45211899271572 10.0353176901456 6.09583747875811
5.02132941646822 2.47888747643506 4.11253729250312
5.00545263284193 2.98591909663760 10.8166180175774
4.51880321454187 7.20444610341362 3.90845005938902
4.68703881475708 7.48195412482743 10.7417912681234
10.0616254523852 2.65388426710000 4.19896856270659
10.1750654011422 2.70395926365432 10.7645688273743
9.62397628546353 7.55673599663097 3.93565996936611
9.87999507962340 7.80707097808643 10.6127880106257
10.0277594376376 1.57129776677201 4.33008795531047
4.42385170090728 2.71174885018053 5.07061414484984
10.1796759056773 1.56551123276099 10.8203441772566
4.32556040254011 3.40062844045404 11.6474865007756
9.52632449203798 6.40646307011123 4.02907675218932
3.97308356484792 7.42017340745376 4.95339478062688
10.0666139464908 6.77126897092989 10.7545032525182
3.99421690754097 7.81346005264842 11.6330232153593
4.81685371064042 1.31883195395033 4.08557289755026
9.46580703172782 3.16831143537886 4.98907993364594
5.13291752740367 1.94770875758808 11.0990325564651
9.48262150503527 2.99932942914526 11.5836540556858
4.39457188643803 6.15823158129604 3.91761429476986
9.17360169294772 7.98992475228233 4.80311859527057
4.79804466450479 6.38798046387021 10.6785524946342
9.46500662195301 8.08356606967590 11.6203520452412
==================================================
Total energy (eV)
--------------------------------------------------
-811.508067483908
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.34583338359478 -1.76572824277594 1.45212902752918
-0.230875817780535 0.894461423790766 1.40785864816482
0.285253266979921 0.399689391623091 1.41543471907480
1.67076985635895 -0.696459633128219 -1.38532698749347
0.685156572407628 -0.651410418921646 -1.46589809315396
1.09553790080743 1.30993139046765 -3.02876894821618
2.06224314877920 -1.59680281956399 -1.06429618296675
0.449749284434175 -3.59628963048198 0.478781751629946
-0.542407311573296 1.26376338385863 1.60250061884331
0.744980810805428 2.44487051124346 1.09997182249687
-0.117824065743531 1.01234691083328 -1.79731003040515
-0.841301759668065 1.50076471120630 -0.106924378980081
0.282892539706632 0.224610079561639 -0.480149530999611
4.16835311653580 -1.36461177695187 -0.583065709001584
-0.908427157125361 -2.12406943968691 0.120661648495775
0.457790264072439 1.75272669715980 8.014965568613353E-002
-2.37188111967398 1.57664983288722 1.62713704429452
0.973927500690683 -1.90611971612114 -0.427934922103460
0.867701959306897 1.22873092710996 -1.36492423990221
-5.906511918940620E-002 2.24606076634928 1.06431277526105
-1.93331810495316 -1.88890973339328 0.692556280514094
2.38869435525786 0.139320752823380 -1.61475112228880
0.832321721317477 -1.27284082948136 0.504029568103446
-0.692822282513344 -0.942076440035890 1.99203706461170
-0.640561475784892 -0.122547017904362 -0.497784530845946
0.561288913919187 -3.79156535698044 0.614300916485430
-0.995049388110936 -1.21989482728748 0.694446290632217
-2.38177165797206 0.985893121465690 2.53307005524281
-1.48811283831075 1.58504427160964 -1.28458492282125
1.55331494706974 0.800636898258158 0.329180311328240
0.554361063099565 -1.16806539012922 -2.68543933030457
-1.69349237869113 -0.750182283891782 -0.332067817727408
-3.781546507231600E-002 4.530721256421020E-003 -1.53220525605064
-0.206709808694711 -0.602132854691241 0.399321207439949
-0.650064573223110 2.22562338202300 1.58548884593097
-0.552839651049682 -1.75137348981397 -1.69181187034556
-0.733963846613811 0.761594690136120 -0.310410377004411
-0.819409054845258 0.206621253262105 1.00917649934373
-2.17180636252803 2.739049551931847E-002 -1.90908472319562
-0.153179317845587 0.443885220421774 0.787929885987855
-1.24533347425858 -1.911497076159637E-002 0.797589513518164
-0.636670842821025 0.180306921047562 1.28358678093996
0.300835749824361 1.83214885201497 1.41094278371699
-0.383703690090639 0.890278878218124 0.108505374341192
3.10134229821866 0.521905169011988 -2.35547327815471
-0.194045422833837 0.234769978061518 -8.798955015569581E-003
-0.310817945709941 -0.414548661650252 0.683273543936246
0.720358049478464 -1.74796842416071 1.65469334611234
-0.113570029081876 -1.52277766293618 -0.145814726635325
-0.262887626406797 -1.54014136205371 -0.119714248569732
1.38824986109182 0.625361024210874 -0.784789641469693
-2.03734977259901 -0.398188581428189 0.925571489736407
-0.334522105053974 -0.870403063490902 -0.748513152365106
-0.694184659990808 -0.594736813471438 0.661901333786796
-0.450573368134258 0.478877564196017 0.274374064556757
0.115226923412738 0.994435413559824 1.18949625301039
4.520156451952953E-003 -1.28220633339231 0.309526067749672
1.00049126151780 7.390443740638472E-002 -5.629044948537046E-002
-0.198996928174571 -0.655640530578743 1.28783864119915
-0.611107631894047 1.55331283177969 0.518878835020763
-0.333315114420234 -0.337547807283886 0.328479763435332
-1.06802559786070 -1.52498491692866 0.923959582995339
0.399972010718605 -1.57739440203499 -0.334033133765464
-0.517585720829163 -0.480940553156374 0.882163906076957
1.71645369536677 -0.835354532964722 -1.09253548659062
1.69939719420799 -0.776105291679838 0.580610313439034
-0.969424422000718 0.410350866157341 -0.582324168598827
0.404408489381666 -0.136912139097225 5.518674981176241E-002
-0.577042787544811 1.09509124226833 -0.704196913887220
0.523491615879772 0.343746216012661 0.456101958171322
0.216604070929216 0.892965641784765 -3.430727891477495E-002
0.562765926238051 -0.136000816942115 -0.542652578983889
-0.470476898686723 0.832755908403323 -0.765622442143426
0.493961360648633 -0.386025497762880 -0.221782975915981
0.307588437292974 1.21167878058626 -0.814417563347288
0.302735344653908 2.64300755636893 -0.322197475218794
-8.188262022909695E-003 0.393898493894393 0.805217626914864
0.762310730396772 1.05500557637171 -0.252501481582745
2.76934711234866 0.273874079794071 -3.05336928153233
1.41755778804868 -0.516860953251466 -0.568127441476766
-0.642244180008221 -0.311889111961646 0.855385333458640
-2.120383008274108E-002 4.797988540705665E-002 1.04983252521887
-0.457551017567649 -2.05276485956706 7.591959631274296E-002
-7.623516231199957E-002 1.08614759632390 2.49700551966638
0.183223214188957 -0.292019333210573 0.246956156817180
0.322099167602077 0.333496155919715 1.72888356204636
-0.858625855227758 0.522415462256608 0.413106221432479
-1.03921863836208 0.764120374932103 -0.589066607390031
-2.25605560702209 -2.11038599118946 0.584530387234188
-1.32539533627098 0.940178511312811 -4.521787942703232E-002
-1.07726215727341 2.26768602576554 2.57145935989143
0.838119696677838 1.87207935310919 -3.849529559607179E-002
-1.47770917587843 -0.113965177859832 -0.380141939654042
-2.03262927147318 -2.688154251431017E-002 -0.832320582395799
9.459862249543566E-002 -1.30543900489239 -1.00984799485091
-0.315497318830272 1.64632083776711 5.083889921172734E-002
-6.250601673612437E-002 -0.310566508412790 0.534353009082028
0.862614829900487 0.258457005944243 -1.24812109388706
0.149089709855390 1.33829149880181 -0.441562659218001
1.34459979767842 -0.222873977077046 -0.685003217595042
0.395734857866254 1.48556206380371 -7.807718392652319E-002
1.22865899475783 0.207986928020143 -2.12950046696077
-0.351560991798559 -1.62297647073827 -0.494852413796556
1.70283810033977 -0.595910241111390 -1.59689827742275
0.971415331274961 1.53818445414528 5.433951018266183E-002
0.347965955744643 -0.424178328905622 -0.164206196146680
-0.430628718256347 -0.749564807236870 -0.243080136556779
0.584535066325008 5.633666905136434E-002 -2.381775149827669E-002
0.286573095942733 -1.71105590490461 -0.415919206718204
-0.741330217800177 0.394526753420792 0.851233794549776
-0.221745588967474 0.135814015418301 0.186754106827532
0.196303648792989 0.353384433034854 -0.835256727770763
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.7594461818730 -26.2705289606423 -25.1307914698978
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.88210722982657 10.0319999724704 -8.16673184649714
**************************************************
Configuration num. 134
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.292292851874110E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1887435327142 0.292630949768721 -0.150916493866624
-0.472592632788987 9.72462654471580 -0.390255948042345
0.334283299464158 0.544276926502525 13.4031791441130
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.79234462265541 0.493187401042794 1.05413005537733
2.27493392474181 0.589391226925872 6.27027249170258
3.98966099496762 2.79579208741196 2.66947234833082
1.62097660890067 2.79156227873517 4.47978060738426
4.87311892528220 0.730010681417467 7.81540490858840
2.63133631256769 0.815145440239610 12.8254277134463
3.92747772510050 3.21765487105783 9.29927383230582
1.74659934012815 3.11611908327988 11.0701865386277
4.14614537798144 5.37874067446619 1.00693710856805
2.08542069010187 5.47845617038933 5.78121624266977
3.53709676600669 7.81158570743771 2.47166691982253
1.15336552440996 7.78978370769997 4.13387728921260
4.63772393532796 5.44286332980089 7.51654804851762
2.05770151174983 5.66245890531936 12.5658762610294
3.91118519862487 7.99219899956923 9.07085517299338
1.46071431606475 8.04814124943318 10.6500766441410
9.76359318583151 0.552435328177823 0.759002616698346
7.38793569601614 0.765412098607683 6.12282067745864
9.12714832828596 2.95479892936527 2.48999366513814
6.68699133113238 2.91895062616273 4.12271207109029
9.81340658614296 0.903718828914036 7.66825808630112
7.56462606307495 1.12657864842559 12.5691784159869
9.17653513569145 3.36515738045525 9.29269184539373
6.74052113651527 3.48481727702345 10.8881572557975
9.41797944764016 5.39477403664953 0.888707609023349
7.08604677762873 5.35636046818742 5.79185164328371
8.74360845575287 7.97488519352436 2.37718420520688
6.26893641661322 7.84494413526818 4.15327918788486
9.64928436373748 5.70088696357481 7.48847380901303
7.18668672861580 6.02713622339325 12.6726925722572
8.81872565417926 8.19066731530831 9.08066014594019
6.45260278616159 8.16318575265367 10.8871800642819
3.89088805087587 4.48762590206350 2.30699724556049
2.31009580872407 2.14174094871252 5.86834272874318
4.45794598735328 2.18288334084282 1.21863070431408
1.65553917695188 4.43911404331538 4.53393801950443
2.50018113226916 2.29699444378375 3.20267106530433
0.639580942485500 9.64898151806843 0.195692798322098
3.15355186885354 4.80430757300623 -0.177767399175929
4.03036044406344 4.77868649577733 8.89778824561712
2.47734571056542 2.31328808487542 12.3244644071225
4.39090817148993 2.29911002920417 7.98330352765731
1.65820281383336 4.73404916692015 11.2781152348978
2.33048783612120 2.87440607072697 9.57379754293633
1.26412943995223 0.453849032219101 7.50447690167559
3.61194780632289 5.17616131042612 6.32815472638237
4.01442703488610 9.30864940697894 1.99262761410968
2.04176022018880 6.99574107772860 5.18589763528380
3.84659692412035 6.91844275997103 1.12497422974128
1.24843449834187 9.33606758830727 4.61107195971427
1.94919356169163 7.59134323290257 2.63625217927946
0.635347120231593 5.14002621774970 0.413871734585702
3.61502139712155 10.1674822630261 12.8490507339145
4.40771951117905 9.60888504507448 8.80130166222810
2.12009590170482 7.10250171047279 11.7826304431122
4.47706961211087 7.13462085150175 7.74316857335172
1.74161739703453 9.61389983884014 11.1471334141052
2.27827894172627 7.80623016838379 9.18102981363579
0.943191972530005 5.34841320741441 6.99322045969112
3.32252867094823 9.86576328162957 6.27403422889082
9.49390839224023 4.52679219832326 2.27767907345258
7.53753930377704 2.22385368000118 5.39479352850022
9.53844300032640 2.04482640572807 1.15553682458673
6.99894261478043 4.51672367809896 4.37912130323249
7.45538617981096 2.69492899908086 2.63662279954847
6.33634470047913 0.478361382912460 0.580998480991549
8.35001181266895 4.93166332171715 -0.239254061254270
9.79598882146018 4.81296351695853 8.89126663485964
7.52826667711675 2.63513887296926 11.9924813643745
9.36768755682563 2.43081850384162 7.82302272125397
6.75073453726284 5.08146386228917 11.3923256071352
7.56587820483831 3.47597399239904 9.40206693106238
6.44934366022007 0.772855608687047 7.44048537663682
8.61514364196309 5.05350912559579 6.30736589897543
8.85064893776864 9.45019455303145 1.73891705656290
6.87828429436904 7.08275167058857 5.47161602966808
9.14910960731851 6.94194281692948 1.20244780806517
6.09159057034745 9.38426031238160 4.78751167681747
7.17682611286372 7.72164481301495 2.71821292189685
5.68534374442216 5.38383545106806 0.447419348331708
8.56440683635499 10.4348298894926 12.5768762929890
9.03449976520390 9.73801104953855 8.62773717018675
7.30074479993900 7.56761007767597 12.1342246266423
9.27444164419390 7.28493926902327 7.79998032687794
6.74775842943718 9.80536525761096 11.0560269021393
7.22662498706307 7.89336796845274 9.43589174939344
6.14317406413561 4.94597505293447 7.00767391011235
8.40053831623141 10.0425430760689 6.06533224270838
4.95548682314681 2.38621581424709 4.06310031173860
4.92047015266614 3.03309656141603 10.7649432961316
4.56900797136801 7.20858804311838 3.85750900731774
4.78737264934153 7.38217050385689 10.5636952281440
10.0399511871849 2.42594403846279 4.07177805193808
10.1453889515577 2.85494642156440 10.7671168146858
9.65583555897906 7.50316382024050 3.95463637068426
9.86020148614536 7.78200094882169 10.5103820309492
10.1649172374927 1.43602089462014 4.31602803541376
4.31265047007886 2.70199955234827 4.91761681333684
10.2789991617329 1.75089331226659 10.9125072155944
4.63313133257412 3.68267471655078 11.7493456721429
9.73226397849294 6.37414351703362 3.77224033989218
4.17842876311250 7.55050211639994 4.88477369385196
9.78888292362680 6.72655285936731 10.6731703417230
4.14042309669988 7.63306336805574 11.4869284421786
4.99183472278987 1.36861081327033 4.09944096995885
9.56504560908855 2.92775455810036 4.95950111880418
4.83224191467164 2.05540400197580 11.0892232548885
9.70011943330952 3.22231899100633 11.7461449117806
4.47734633706834 6.12422500010685 3.99826284892122
9.01970638421992 7.62164836371122 4.84084303193148
4.86556507204136 6.40571063153957 10.2586587561955
9.35339351613591 8.37782432360170 11.3589529370131
==================================================
Total energy (eV)
--------------------------------------------------
-811.284897668218
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.935623309485835 0.737320161704379 -0.652210916783073
9.838707446992256E-002 -1.80431318598757 -0.857326692375982
-2.09821079005254 2.43642995883893 -1.85595387675962
-1.49175893336506 -0.383172089190711 -0.413326376195360
-0.493923227330125 0.429538553058892 -0.733544852909797
-3.78925217918472 -1.75910571804302 -0.311415969020035
-0.634657945588744 -0.887216263489788 -1.47316966753100
-2.59428219709621 -0.431756442644926 -0.419926107990900
0.738475272590060 -1.13228440649556 -2.02181971865487
-1.20055478882817 -0.356239842741960 0.463817236225019
0.875739206010268 -0.486841022664164 -0.904308520097898
0.395267565033086 0.796101922826518 -1.24876906542688
-0.126183308615947 2.43279438081927 0.813580874502288
-0.725045628589038 1.33627043547806 1.857127191433772E-002
1.11806404394788 0.888451275159102 -1.20231081273160
-0.273800779884934 9.900881539993543E-002 -0.337647969294653
-0.648907653429024 -2.46285501868642 0.893977828274179
-1.77039546632137 -0.598064354839661 -1.20559785720188
-0.330444100822907 -1.86234802956457 1.04501017134767
1.93448525944726 0.198911339973750 -0.216042677261226
1.11642566250968 -1.31256315067018 0.243399513724983
-0.676007094846838 0.293678587676972 1.81967217551198
1.14172622711524 -0.944546110822620 -1.90962939449309
-0.726172174583360 1.91991627071254 -1.81898592558324
-1.52943630193967 0.682932717146814 0.889549317282647
1.90812694994515 2.48830389688123 -1.37050955825964
-0.205108122788257 -0.406485944229389 0.546738752720124
9.302064732671855E-002 0.503418161935060 -0.828833423139887
-0.130602748990156 -5.105449998511136E-002 -0.510146392215071
-0.467875991333477 -1.25876540521060 0.697829985551240
-0.609499393146649 -0.224989261537398 -0.299255278937897
0.290016796410695 0.707559095038161 -2.41662856009042
0.398153960370445 -1.99718938630609 1.29809797598065
-0.567454345972827 1.37370186918490 -1.47247267303497
-0.165049644317246 -2.55419114095207 0.524231636692230
0.811225316076791 0.421894471711944 1.45273711466638
0.612385313074995 0.254194910648422 -1.24226722389767
1.55381294889645 0.334214018316377 -1.08618564173016
0.367894168625564 -0.464184712589224 -0.244224122957266
1.04263711981607 0.941885822961788 -1.28315997827944
-0.255234555398180 2.01259779031354 -0.691113909418541
-1.320031426293358E-002 0.275111349668251 1.30862906309695
0.763801684565588 -0.461482774766932 1.37245338217450
1.47589605605547 -0.256197046660179 1.020146762970407E-002
-1.85931443028997 -0.281232028634097 0.744381387643226
-1.62767007017155 -0.698107822205111 -1.60337243471416
0.184216589570842 1.37610592826432 -0.301409970224312
0.898672782023262 -1.68231975649870 1.61944512839655
-0.418922331416844 1.48215964330393 0.652682957624126
0.727290288053467 1.79905602088494 1.00106606802046
-1.60608607470855 0.758291019677919 1.65881212661347
3.91120126350523 -0.794257407604101 -2.65674907536574
3.02204693186610 0.360207267349234 1.93259662568600
-1.36565541994675 -1.42331013077479 0.400339719065815
0.394143225730950 -0.205040543701644 1.29653683246174
0.204167648445951 -1.31520311305154 0.656708938024060
-0.149363593030292 -0.792830689293575 -0.647250637937231
-0.356707963055728 0.529937563382732 1.09084751249710
1.45107706465529 3.634946412764890E-002 -1.10135075373339
0.871232691812259 1.622510608645961E-002 0.796697776356504
-0.542953279306039 -8.239202351761690E-002 -0.755317096458945
-1.50167503505648 -0.286842754872626 -0.712705948674045
-0.196846468260744 3.37233198963270 0.859655794383297
-1.06688981025082 0.770664406721788 0.819247536908169
0.502847839379266 0.102561882171986 1.08344320869469
-7.942640970797941E-002 -0.382936015251369 -1.05355152285360
-1.62280656474394 -3.770182100089135E-002 -0.125553747784069
-0.636919340502503 1.30908963975120 -1.23229297332084
-0.186131274786788 -0.420376834983233 0.618275315256139
9.381280426298315E-002 1.29262112847369 2.24617296008815
0.379613323791592 -0.436474406594543 0.229276623922728
-1.31956370636143 -0.297656418628737 1.93979964654625
-9.146024793523298E-002 0.380446333787441 -0.133823391590097
0.665015082229499 1.08633838593035 1.34187009900331
0.674933166060349 0.546288811305299 -0.413121387817792
0.651008422273411 -3.29311607297852 0.281695927868197
-0.400850511044105 0.454518889375097 0.177098861766535
1.12025785416745 0.248038591233896 -0.927751069517475
-1.73140808844200 0.258017944839840 1.91433312159817
1.27126153062811 -0.661868641379876 -0.665406569692487
2.44477291443981 -3.796602312702431E-002 0.856176540181892
0.171824767487733 0.821061667615978 -0.374568412837186
-0.128459626350085 -0.831926322426836 0.843066850561682
-2.591545912370351E-002 -1.47447908646913 -0.520894290830163
-2.11019393829916 -1.45226064844567 -1.08003982632213
0.625601234679375 -9.805192808634280E-002 0.218561910742887
-2.32305347536860 0.132836342370940 1.31759421453972
1.54112379414420 -0.711197069236353 0.298326649675824
1.10378082953450 2.90772839424050 1.50108473444734
1.54756013692534 2.75062130139343 2.61069282956014
-0.207841219981499 0.822611087660354 1.92600201588973
-0.594969220118078 4.51308862922163 2.28097164316161
0.823005329691349 4.05554857669949 -7.359927959252366E-002
0.799945087547667 -0.768783468243970 1.66292884765287
-0.605201244126979 -1.29267852812088 -1.48146278961345
-3.597375449604948E-003 2.61223223844752 0.620258903436984
-0.272134658754578 -2.78169534607999 0.181726420886112
0.746745547519739 7.090058013240415E-003 -6.748658832632494E-002
-0.636152249703989 0.448738840576858 -0.313419075173889
-1.658255592087681E-003 -1.17076516196464 -2.22074929957650
-0.105516308463293 1.01151399115226 0.260327107502573
7.977581910144911E-002 -3.365856950569163E-002 -1.27286217622449
7.322212440681689E-002 -0.872763036295640 0.354586878450240
0.779182791857366 -0.999885667204701 -1.21745509110014
9.225894461075293E-003 -3.37331374747945 0.163948918242460
-5.564931454344742E-002 -0.346761824665886 -0.664987772650292
-0.128876562175173 -2.53759096435292 0.798954734623534
0.132101992490796 -0.282529386878855 -1.06299077753970
0.200442982718967 -9.081012845536005E-002 -0.499625695297263
0.362255942714319 0.363437478811079 4.778768374552651E-002
0.367563976252068 -2.90161567921790 0.267200850525273
0.854244965863113 -0.955179213987455 -0.739886530171511
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.54714315949161 -6.78010769061981 -39.5574549649942
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.9087853609465 -5.52150379895954 10.6669251393744
**************************************************
Configuration num. 135
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.292292851874110E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1893121943530 0.264406724033473 -0.158404284650818
-0.471901579085198 9.70868336584687 -0.392732783322243
0.333662651928915 0.543266394018651 13.3782941136208
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.77121588292093 0.481489644831496 1.06849004519527
2.29739762467385 0.595243066738440 6.23916689778160
3.97078028705289 2.75162961058636 2.65630267173316
1.61077851730661 2.72444164589141 4.43360295789619
4.83500012039905 0.707100749174922 7.86173011983717
2.49193110667998 0.761864201730034 12.7235332228784
3.93983436850504 3.22620793402885 9.27695653849414
1.68955903529987 3.07226494070788 11.0459469582914
4.18009481194057 5.20525910710068 0.953867748847607
2.09240381664739 5.43662682766789 5.84418450377754
3.59793940048602 7.77852108896112 2.34410262149103
1.17887460161701 7.79940225064956 4.06585631403799
4.60570099727127 5.53462776432582 7.57077117251436
2.05578653071530 5.66822203085629 12.5488778678964
3.95385590204318 8.00168522847457 9.04169078807351
1.50972756068717 8.02438397418430 10.5296386512581
9.73813062865071 0.571138247774926 0.874924911379999
7.39258201726833 0.715865952825532 6.08747973365509
9.20760812260024 2.90831374221360 2.53381709631588
6.75858564454445 2.85647885722560 4.05816489725798
9.89190550808050 0.786478143218087 7.69500371158526
7.64481815361961 1.07804709983731 12.5840788485405
9.27936610485973 3.27068646633112 9.23178115312890
6.74337264568980 3.45427889216227 10.8554057994277
9.35135976612036 5.37590218630373 0.804979935901157
7.11869260250631 5.34195159103352 5.79128210283809
8.60706831709990 7.88884241130302 2.40633603476518
6.23888288617297 7.93930773792867 4.20316589070534
9.60683693304970 5.63330739267272 7.39094857495933
7.13474569628150 5.85271893806214 12.6892903718582
8.78845243260855 8.10077581720232 9.03421867941803
6.44910257835184 8.10253949675904 10.8424299016269
3.92738857732816 4.32058845847831 2.30498746277102
2.40990699328611 2.20375877699518 5.72598038835027
4.49653804923626 2.08066218411223 1.20290281265459
1.75144185298852 4.33608163046321 4.68135734776084
2.48386796878968 2.25398805288455 3.08723317605365
1.16494559931507 0.110056926434725 0.584958028424367
3.11122409640154 4.62851747030903 -0.234463768123577
4.04450547398324 4.82288106058572 8.92111262364548
2.33592259183231 2.33607307072895 12.3410956702482
4.44046316645449 2.26981046393613 8.09843358326510
1.86255821299233 4.62292902135788 11.3525430949705
2.42671771878845 2.76878768991773 9.65454060709635
1.22608317135256 0.434675876788789 7.49866800547826
3.58752785171026 5.12103343986642 6.29942100450379
3.92501457886297 9.34266374554003 2.01460763270144
2.07839489739153 6.94600903032953 5.15720923221068
3.87279208847426 6.78283369767569 1.10945296991012
1.25130280595339 9.27387600516154 4.71926216888093
1.96925252882456 7.66185822157977 2.66564274340547
0.592933154435246 5.06412175151358 0.266707599443053
3.24909434739514 9.54945209490828 -0.420271291068149
4.29756067861037 9.59760000957409 8.82485246077096
2.14530281912189 7.13129534516485 11.9133960354303
4.45389544284246 7.15823244164813 7.76396626135936
1.76333960818144 9.57445521448733 10.9889501479881
2.35150388491082 7.82013857075667 9.16781390955457
0.931809146651461 5.44388652398995 7.00400504630381
3.31214769007506 9.86980396157910 6.32318366657146
9.50502467045976 4.49671478324188 2.21238734278688
7.31320732597492 2.20376817656514 5.42315373801730
9.44882825038236 2.19447701994700 1.11321647396431
6.92405903218879 4.51829365155199 4.35461855792480
7.56847821842716 2.54752643508849 2.69724059272969
6.28974702714030 0.369731837334577 0.473549243010958
8.31171286319139 4.90383633396243 -0.283448606950492
9.84440709652567 4.79692932849738 8.74791466843856
7.47227898550104 2.65708107814173 12.1420061168157
9.47421334459630 2.42225016247546 7.86630478772995
6.85718082670693 4.91218650268983 11.5142770554675
7.54331984072608 3.48376128467942 9.48861654685326
6.36723609732837 0.732526815472121 7.29951368948778
8.74030318371613 5.02759654028948 6.22045193021323
8.78795395289699 9.43913895670255 1.77232145188327
6.94128644570132 6.98173847529911 5.45793056250440
9.15450753350479 6.90549757610904 1.20959822167292
6.07433157321700 9.50834561934155 4.59722162753188
7.06125225744249 7.73992443156860 2.84689745849074
5.67999010512089 5.26501983593781 0.437587282174937
8.66420932129159 10.2652243738669 12.6396196299901
9.06659228093073 9.66356806490472 8.66495343190613
7.28701147987230 7.43099413931831 12.1779766292797
9.23332396678709 7.16876161733138 7.81332068078521
6.79554823433008 9.66797378098504 11.0966918355707
7.27565160774050 7.80061630555943 9.45839631188139
6.11943553535585 4.90576485155456 7.16530857551793
8.48053884916405 9.90668232866969 6.06814006272567
5.06217250635563 2.39750576356205 4.18731036745901
4.97391100230182 2.97586463524519 10.7624796369549
4.57231644029557 7.27262362538818 3.83064005179051
4.82585411976354 7.50882986093811 10.5390078955348
10.1200982197204 2.28143728370030 4.04474539103688
10.0925059099138 2.86939004553725 10.8452212192987
9.67388757272168 7.37145910939556 3.73137745363389
9.97659878424093 7.95488716790582 10.4748140792599
9.97698794502085 1.22114029426955 3.86609792519450
4.72646604498058 2.74947722488877 5.14058318447891
10.0213938824731 1.75805187884078 10.8356592277685
4.57241609420303 3.81475942965712 11.3969103483518
9.59571364254774 6.29082891096706 3.50337916004672
3.91222789155347 7.15458554749582 4.74160883534724
9.80591326252665 7.00938245051757 10.8367142006760
4.10058020497293 7.66363779830322 11.2518073190801
4.78606226161622 1.36977241871044 4.24781415983095
9.51121338705959 2.70469144924647 4.88079827283676
4.67615330925997 2.03152244501260 11.1475957815422
9.70617501208681 3.41205996422524 11.7882317381116
4.65945119747954 6.16266249333573 3.60304255917604
9.34237895539618 7.49028795323225 4.75246445178886
4.97120885616969 6.49191108675357 10.7946091952656
9.77481454227358 8.53353850357124 11.3452020869905
==================================================
Total energy (eV)
--------------------------------------------------
-810.700986377411
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.166656562781005 -0.714558061827430 -1.98173613294200
-0.334505909368816 0.377251568380648 0.215404648748295
0.607011018391237 -0.356878607686608 0.480694379360195
0.392195145328527 0.565018809425277 -1.67469338446383
0.468108310303924 1.59401804926209 -1.73556633115434
2.71446552932272 -1.332661986644568E-002 0.654434499374378
0.803139994010116 -5.564423824939860E-002 1.02623942081763
-1.22997528969821 -0.352365173070436 0.614524815389743
-2.22652978202581 -0.545167799071515 -1.19453077233083
-1.95703057977113 0.928649902163331 -0.712435304616381
-0.694607907174601 0.299115322781093 1.48843725189855
0.584568928182967 -1.59162342765651 0.217671522807683
-4.142308662803543E-002 -0.552159871490282 -1.63270235209435
0.269979607108298 0.224266428739338 -0.795073076987347
0.793549970346719 0.158424073114119 2.910215040325712E-002
1.01969908654181 -0.948815224769036 2.82789532295675
1.20016847065310 0.165456259687851 -1.12716745769778
-5.048867933894918E-003 5.661401857812182E-002 -0.944759798850136
-0.729085775884896 0.819142223902669 0.239171423481542
6.773587130402281E-002 1.53367107949753 0.655991148219295
-2.23872533326667 0.830162019209129 0.393332811598352
-0.827792512812304 -6.051439843855372E-002 0.714660166184053
-1.80175470801559 3.23867311307893 0.615432656985441
-0.518149858375733 -1.22613267528594 1.69004404244443
1.71803779910755 -0.144518057033094 1.41005876688318
1.707337029641048E-002 0.346674678427523 0.250125867129235
0.687086593580291 1.21120240517322 -1.69621132040304
-1.60540384988701 -1.98606247245682 1.29433423864483
2.39524999837497 1.13843579497248 1.40584585574813
1.22063142950328 2.98060367627640 0.557506361791071
1.59626488102559 0.541689801246996 1.68434784251561
2.83711680945531 0.756108135091338 1.57601343888445
0.396878737190342 1.72018834514248 -0.651356227818253
-0.118165709485671 -3.02171174739361 1.76726660185401
-0.479425725286576 0.262196660652352 2.04039916418363
-0.759990857492341 -1.819261653367099E-003 -0.473253991900742
-0.816546479780215 0.205104265900229 0.141757418380327
-2.74297670435630 -0.841985448436598 1.60916731186909
2.93875323970048 0.466348573833087 2.14626487223412
0.183011634461837 2.746361315078998E-002 -0.554534814426939
0.763828967125821 -0.545171396485777 -0.276503903252281
0.154336919681524 -0.433502129779134 -0.945896273599907
-0.712913026757868 0.663586046200555 -0.875582386972900
2.065852787791608E-002 -0.255548966134655 -1.01262157815076
2.14199637363734 0.123454180842308 -0.828196188801933
1.54493900451665 0.139427762786772 1.44624534013537
0.861843379843852 0.602310341830939 -8.865686485316104E-002
-0.596303587722029 -1.12785549956166 0.732777638116518
-0.298734729586208 0.238969502091695 -2.812705574038245E-002
1.472646886549600E-003 1.47417129378192 -8.388309385308633E-002
0.599837357616553 0.477918311835276 -0.708478749464457
-3.395457559062019E-002 -0.436604446355920 0.473621319056794
-1.76440007246351 0.728760554140416 -1.44735377403024
-0.224736069757683 -0.880998647223281 0.669402229332546
-0.291785175793721 1.91456134295389 -2.07031429555219
0.670961568857791 -0.906039632649172 -0.945557620515006
0.210831370427723 0.656509656847281 0.498587767949885
-0.417075856969752 -0.364692687287392 -0.149632472462330
1.77289213073416 -7.212630214499471E-002 -1.15989585511839
0.261835963090837 -0.217851735084253 0.363159445297387
-0.744555042041942 -1.228983520620596E-002 -0.288988119357355
1.97129834912130 -0.693830300624806 1.11046247125055
1.16741595150170 -1.98380270744452 -0.873450122638664
-0.258497476512234 -0.107198362877475 1.07739771370661
0.654391449842369 0.376996995627128 0.331416983991263
-0.363723600179528 -0.480807200496190 0.793198897457297
-0.666133704911960 -0.840594278519833 0.475505453130350
-1.40040333771509 -1.54720717217000 1.07100705160950
0.266311849117955 -1.68339103342883 -0.734325266890584
0.363493183345362 -2.30455130020191 0.200789413868768
-1.49409049497425 -0.254548379525692 -2.62855645319182
2.83715454742302 -0.930184280585456 -1.49299463075952
-0.487477541419776 -0.341383070295244 1.66810654110457
-3.18980653835575 -0.136434833223708 -1.15248647859043
0.415678619633044 -0.729175526256955 1.16995589641309
-0.368900182620594 -0.374173804071246 -0.463817526195263
-1.32912343310911 1.14371984795764 0.238668760313145
1.78021087017117 -0.426857876169609 0.355692707100253
0.635727419358539 -4.330368780150411E-002 -1.16282427984287
0.784922136575603 -1.06912187208772 0.592763308922553
0.195742163005147 1.15095238685847 -6.285856593039076E-002
-0.110262780970911 1.33893556911340 -1.19863880699737
-1.50606388703292 -0.624403621013788 -1.06993877521145
-0.371344290866183 -0.519965185253929 -0.920387945063656
-0.911596561534567 0.941334059204881 -0.797679610687116
-0.674035182503582 -0.585482494755018 -0.322110026901934
0.118315556617269 1.56699492100720 -1.77996452825462
-1.57688449650857 0.739924144014506 -0.333304542532797
-1.88439357831482 0.331420577547973 -2.71306552560818
4.965478364330651E-002 2.04246216732159 -0.274042679246266
-0.517521666963202 -1.67379076362750 0.488452680262131
0.220186382647884 0.123091710387571 -0.655900347302434
-0.733273039963095 1.93253527366364 -0.470501930035219
0.115578167676739 3.024220468486135E-002 -0.291382080930162
0.867989811683156 0.232103895849892 1.08581553535367
-1.21906975143074 0.543888103665911 -2.08408027618580
0.321793207731809 -0.489191004608599 0.623299455923930
-0.599645727006088 0.971488932815385 0.543098547939429
-3.498551025853627E-002 0.328406217996077 0.756578967079606
-2.690606022052284E-002 -0.831205083435948 0.211832531191236
0.720106815945852 2.897830899831321E-002 0.364078808540755
0.709475623746728 0.836155293607578 -0.794392298270329
-8.107756387985235E-002 -2.94247590910487 0.870001333326540
-1.58713087147860 1.22857953996117 2.45124508701685
0.551749407330969 -1.47397567195943 4.784853961768981E-002
0.154715076544416 -0.616397901104310 -0.188604695055198
7.185989290378346E-002 -1.00862595286519 0.773171324537039
-2.002398176844823E-003 -1.05826652034043 -1.44599926179414
0.441250410435807 0.721435110354350 0.186706201995724
-0.770470698796614 0.197718215428772 0.533516017764222
7.976235083180687E-002 -1.91036685950485 -0.688150333378735
-0.861902631647693 1.09354561754790 0.738740887590449
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.3570397575035 2.25272731451381 15.7249899264957
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.88773049430121 15.1252716394383 -8.63524927452099
**************************************************
Configuration num. 136
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.292292851874110E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1999216418736 0.238162853792421 -0.159840115830839
-0.471215510129637 9.69731169583176 -0.387310564183917
0.333312747343805 0.542696682661674 13.3642645948112
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.71894047201675 0.425976461712560 1.00337533115536
2.29573309912982 0.539104516280726 6.26813085488325
4.05455122630129 2.71740601660075 2.64235363186780
1.78583065226841 2.66327391026372 4.43757551471522
4.89418290928148 0.820016639375289 7.82677901596349
2.49362221274259 0.669565079349584 12.6942672905958
4.06196773983666 3.22544854660116 9.36090111585555
1.72603588543907 2.98895787761399 10.9963435467387
4.17174063458504 5.10248395403087 0.853243448498362
2.07575046868041 5.44110294884265 5.83542223977487
3.64315389578407 7.72579516987154 2.37068290133824
1.20594732162214 7.80687972830899 4.01500114998831
4.60405092061239 5.60150467262802 7.49996455762145
2.11178068991518 5.63248682744493 12.5521386141118
3.98663967077270 7.98284123408636 9.02256906185943
1.57127757287197 7.92189885904686 10.5834746634192
9.77257680552065 0.574656176452876 0.854665896735493
7.40035109845093 0.644692082137108 6.05779418260984
9.21922522258394 2.88670491873940 2.55039129493756
6.80518237636347 2.86523809087094 4.11673386337918
9.85848434469144 0.752476565469073 7.66186723164688
7.65739730471403 1.08099718324394 12.6966715916230
9.30330861287753 3.36246034972615 9.17433689064276
6.84620691593411 3.39335261457613 10.9257002414369
9.38581765760478 5.33624745389986 0.841280633813763
7.06826936089544 5.35996520447571 5.73875531952278
8.54549100501009 7.87879192021360 2.36486372838395
6.17139165848876 7.89181004931995 4.26723203101878
9.68642925967218 5.61297440946860 7.39518984992074
7.20022557123421 5.79945723698308 12.7180094001533
8.88573044362961 8.11886497511010 9.00716129409823
6.62942695837646 8.07483429629642 10.9207384510508
3.94779268221479 4.39619156389300 2.33632679262572
2.40174522531693 2.11139819152273 5.87323200910569
4.51192063065584 2.08937662289983 1.26165610680785
1.74354686351844 4.33500928032561 4.65493990306286
2.50170187595999 2.18648150764620 3.02783986380600
1.16023649143379 0.194431854141964 0.685826333367120
3.54868824894638 5.14919246676126 13.0870770102745
4.09994840815159 4.76572596102393 8.78025073160868
2.42281592945539 2.21082802435571 12.2239494200442
4.49531094504304 2.38411469182324 8.03943224990676
2.01461719796000 4.63957367460124 11.3279356263108
2.52867661039739 2.71480860832258 9.64219989572202
0.785872664506489 10.0226141953590 7.18091052683830
3.60351402201667 5.18004521821493 6.35059626198467
3.98131291750174 9.33755882775995 2.03778035591474
2.04187094596515 6.92638333739200 5.15359145127408
3.86024785067892 6.71406517572424 1.08659768702698
1.22289241639028 9.35417574364674 4.66174788060873
2.02797714525746 7.71152338023851 2.60418936181686
0.617471099664491 4.96386280400336 0.230048760364338
3.47834104245132 10.1306535963461 12.8984772992500
4.24433915125364 9.56914436093307 8.81749984068161
2.12069902595427 7.18027044653423 11.8683812159801
4.63300310346563 7.17239179434027 7.69809622741979
1.72556989639029 9.49325187759148 11.0161952596190
2.39503838554232 7.69895458203881 9.18147638821684
0.933953810469313 5.45135257669298 6.92531840943788
3.31383267119576 9.79482893878798 6.41663480159765
9.34407488754120 4.42431426318038 2.13465574755999
7.48563642216981 2.13731359404243 5.38906869153371
9.50201512352904 2.15091142773095 1.07697631633778
6.88965311804008 4.40789996952505 4.47127479407883
7.71312121338287 2.48709357832658 2.83373801346266
6.19893683335213 0.255103940197794 0.531695486400377
8.29450180720731 4.77192307565564 -0.232427020284056
9.76141817124847 4.80517035615712 8.81517280894158
7.47046953617751 2.53733823565737 12.2864506972791
9.52215969824693 2.26757966401856 8.03058549118803
6.78427955357855 4.92151351435109 11.3276932946273
7.72705168866052 3.30256935859775 9.51734136731285
6.41281169026376 0.697830399002369 7.42934873471264
8.65749136557338 4.93387569259062 6.30131473681786
8.81404597195041 9.44251027385728 1.82251501142234
6.91822738117277 6.90954602016563 5.37226410846588
8.95815058724695 6.90609083598518 1.10067595279332
6.15778603621331 9.44768861822837 4.57649445881485
6.95809880530316 7.72541075179399 2.89077338270213
5.79526052148950 5.14065986327046 0.482431696315188
8.67347979090112 10.2934169029195 12.7191666527324
9.17064321951679 9.67815854585019 8.64801335025568
7.28871902550510 7.30872125635660 12.1722193234596
9.25642224146218 7.16861508402277 7.75206467256859
6.74984454530091 9.70901997193823 11.2299731973260
7.31535871197712 7.73568681202107 9.45829783718412
6.18517134991770 5.04640210851966 7.00009202365711
8.43244130479780 9.84204097151812 6.10221829470944
4.99328748856655 2.34695347591048 4.10120939655074
5.04663706485825 2.91556509572060 10.7867592633924
4.66747011600055 7.15357724792437 3.77350582888560
4.84571242061562 7.57254591801591 10.6776319109022
10.1666758221612 2.32745790570051 4.05057657727404
10.1073887389158 2.92715616094227 10.8145753696638
9.77086202546831 7.30583241465664 3.78468299645225
9.91122239090825 7.93504515492266 10.5058057583836
10.1322308133098 1.20657986878482 4.11135955989351
4.55778018163806 3.05106568078491 4.87330376182706
10.0161909311442 1.79377527405207 11.1430431532274
4.63625809389678 3.26611337552275 11.7994873302359
9.94372969723853 6.13910881200417 3.71495042231019
4.05347954683789 7.11861258368322 4.50127425342049
9.63404439804615 7.06607948812900 10.9736481665711
4.34030399376466 7.87792978970995 11.5393955746721
4.79056780677536 1.34006850937246 4.49827953264035
9.77042698486067 2.74861807452094 4.94480952951043
5.16277504502003 1.76857236418834 10.9489457140416
9.54343872172952 3.61060600474651 11.6189764619261
5.11188878157863 6.20153020654115 3.41204422057924
9.20751790070009 7.54357345454901 4.69063575793258
4.75101737889692 6.45973423808337 10.7455102190335
9.59006502750329 8.72608370378654 11.1623779783816
==================================================
Total energy (eV)
--------------------------------------------------
-810.629598412201
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.58289000441965 0.700693264830678 0.841357973126146
-0.160920458305101 -0.886064446836972 1.98426918903078
-2.36384413108709 1.68093651005585 0.292764218171634
-2.25875253669877 0.803326660999555 -0.782515117380329
-2.36324023558340 -1.21819528594064 1.17824681203768
-0.921788244396175 1.55198199822980 1.87441918683555
-0.939787128537431 0.582051823838858 -1.51753731266048
-0.944887092150234 2.34494973616883 1.46221955987571
2.09868303900484 2.22929199160441 2.87771977616987
0.707902236970646 0.233366731143530 -2.21258241710902
0.653923494652640 0.714194669233001 -1.09377550349760
0.850712036570847 4.721608354813939E-002 1.38537801493408
2.77639030538959 -2.37764039315971 -0.304737434384851
0.423847143979281 1.63000419059090 -2.33099472356517
1.76778064050771 0.398548488701619 1.10884986717681
-1.97169122688615 0.663242270953655 -0.520356103337604
1.84183854988708 4.639016140888611E-002 2.47889602192662
-0.689217382408038 1.83664039149127 1.35316273694309
1.76972296305784 -1.53742517833706 -0.626248158683456
-1.38940775811500 -1.91397561396725 0.312279655515020
1.35758584526793 1.227613255568388E-002 0.251332278100981
-1.19830778040070 -3.59055314809245 2.13008694929427
-0.406134538400937 -2.89096674328320 2.76680140654090
-0.188457263064003 -1.18403654635729 -0.472819668390474
-6.431710532811775E-003 1.07589654254137 -1.45480926797107
3.27620719872504 -0.431860930247482 1.20425579248994
0.761735712465356 0.206512903038243 0.729610513676220
0.457014613067044 -1.54172720433696 -0.376956762763609
-1.63549862323666 1.01225652988756 -0.206179055564832
-0.846961788654536 -0.373443067105136 -3.49828626094516
-0.498538914252052 -0.468612394912375 1.04760699948386
-1.46430811431485 0.993712890733626 -1.35489105119410
0.512719015448267 -1.27480191817354 -0.718301963120937
-0.277037041884131 4.155625313219528E-002 -0.871137184059900
0.418616819007412 -1.97364199707998 -1.37041387161451
0.387033384466784 -0.810164867036416 0.141190226648348
0.765985516538632 0.863668567331537 0.425259144103813
-6.919918102704467E-002 -1.43901965833940 -1.12570651653532
0.187503532376451 -0.409569425281074 -0.226379307451934
0.270443085241756 0.167864921480898 1.20664746533603
0.218203333472155 0.337852783757992 -9.829922524012670E-003
0.650403896246819 -1.07671025850693 -0.223157790051547
-1.17370844808543 -2.01961340990527 -1.79559832748005
2.484104843517452E-002 6.690951069527214E-002 -1.00978913796387
0.436845626334401 0.354617272037820 -1.59655468108112
-1.49007971544222 -0.247362788234512 -1.49028952595390
0.195518841725178 -0.579419824218897 -0.597016118576340
4.826112824734128E-002 6.577155631841088E-002 -0.129978688880635
-3.763613152499690E-002 0.106287280796159 6.482026262413255E-002
0.388711759742813 -0.632425217851881 -0.747014430117729
-0.602013436346159 0.104484044227477 0.681165045834557
-1.15892285214696 0.232185139518894 1.75632812784393
1.60615022196433 -0.387579194927602 0.357348316215783
0.244157604582946 1.39550172829677 -1.04838303875968
1.08465869167172 -2.63939500076590 2.36985413177717
-0.519683920361271 1.50066533788930 1.31094033827885
-3.669138587354145E-002 0.115763027011872 -0.467076012396372
-0.880314701087988 -0.494974697810228 0.144949548167574
0.631794167978964 -0.515050447931671 0.763431401241646
0.390040154443612 0.462140624208033 -0.406478458588704
0.380816569102651 1.26868469086530 1.14197319827690
0.414979347728988 -1.27089252190034 1.43413062994413
0.256494650420004 0.392427851355528 1.08104468866553
-0.297970454071994 1.60472103785024 -0.874207310598156
-2.46203402127937 6.364025530459522E-002 1.641121684199060E-002
2.12775132671895 -0.221296988679779 -0.416428679865860
1.70979850709169 -0.720044206534045 0.729319628845243
0.706103063839273 2.31913751164844 -1.30511399711049
-0.553132986274877 4.17913964964053 -2.74278359277891
0.145080720454964 0.645987407206860 -1.42694139228191
0.615368661133502 2.21475552273598 1.94337457015309
-1.97946542390621 -0.279219313944559 1.15300531258560
2.47338535520458 -0.281050550998903 -1.94330043839476
-0.858639916478093 1.16154833409278 -8.329387168060348E-002
0.312587771390236 -0.848733842218998 0.489452466096180
-3.138059818347440E-002 1.39981156571598 -0.246476041414380
1.526681594211935E-003 -0.762816455373889 7.740967243273436E-002
0.367695538036667 0.664118414827495 0.958204267645913
3.38317332668565 0.108069567231196 -2.52487472119974
-2.23571857160410 -1.02374168001419 1.49525843841882
-0.992614401172809 -0.437629626137683 -1.89040691203640
-1.06349216411442 -0.835254689054313 0.609845067942760
0.345046949903237 0.613668856237384 0.344576498696355
9.584276872178012E-002 -0.740954106371213 -0.540702595100535
-0.396329526147261 -1.73291118786035 -2.05164243089492
1.01658910014862 0.631296280589201 -8.762772814427827E-002
-3.57585077200515 0.320539518304883 1.99345650650439
-0.765285672688751 0.155871081148303 -0.569716774705897
1.24803765174925 1.09798661830273 1.35468245789405
1.97792586180541 -1.99101583357900 2.76716807985468
2.62178791102678 -2.026919429335446E-002 -5.10695809281333
0.932976856476740 -1.35105291353378 -1.95850414069173
2.16677584882765 -0.128217230281379 -0.854924568384086
-0.418802168433290 -0.606880156349193 1.08856830869315
-1.63915895844506 -0.882667746875383 -1.52404923134623
1.30887946689103 1.06800295947061 -1.95621999842991
-9.520000028837361E-002 0.886279283834183 -9.814852712417456E-002
0.386681118115274 -0.405805446497595 -0.388985085974395
-0.227498788616129 2.05364164910553 -0.805037955988155
0.266318836728650 -0.216629277903826 -1.34418910315979
-0.517649474764127 2.03968798816113 9.149679146233586E-002
-4.39064234964152 -1.18613759134617 5.42505447730216
-0.431339169291026 -2.61118252921689 1.27952309634927
-1.27133328240397 1.00208466286663 1.37589634164621
0.272397728375288 6.984481304014763E-002 -0.405851941095799
-1.05561664998920 0.373445624057245 0.867258150741248
-0.676310897167322 1.27664034680124 -0.498019233324174
1.47156455618102 -1.40900378635008 -1.37577916447657
-0.740677621033435 -9.679726914487469E-002 0.548931751275867
0.232942831189731 -0.147777295600557 0.449900644016041
0.405241598564831 0.335075844798824 -7.413021936983338E-002
-0.118177465737842 0.633655693955172 0.466000087275886
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.3588460594839 7.72633054003751 24.7302746634756
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.14821710192710 8.31712619195943 3.35579304613977
**************************************************
Configuration num. 137
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.292292851874110E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2108902639759 0.223216052004234 -0.161967799950099
-0.471219793138406 9.69600456833442 -0.389781572943025
0.333374483246101 0.542797200477581 13.3667399124816
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.70594967395023 0.419505179451807 1.01560066955160
2.33928293794829 0.507032079519090 6.27770989434186
4.11693812008126 2.79335830684600 2.61492280088177
1.83176382154613 2.66846551557469 4.46309768543129
4.92872395809938 0.836602749352721 7.87790764475857
2.50817711427199 0.700056714023435 12.7263913013253
4.10497867804750 3.31686127451679 9.36975276562817
1.71210727948295 2.98513414902618 10.9968817310262
4.17378548069649 5.18193241724282 0.935889738998529
2.06936939082277 5.48669028860887 5.73501651291480
3.69818808450580 7.72323482032460 2.35719117829436
1.22378917679634 7.86504285413041 4.00903701767772
4.64474354103525 5.56520128843067 7.44072365152376
2.14898823484868 5.50929786878562 12.4607307808833
4.04007839715473 7.96812193501583 9.04420834899405
1.55073331481836 7.87525656106876 10.6128927185489
9.86791498130076 0.520642555826523 0.945837447125652
7.36428834134587 0.647138146746268 6.18706683866090
9.29603575833950 2.89993465443776 2.63297576541872
6.80867762944848 2.82515883070738 4.25944210619862
9.86405463192501 0.761926061598312 7.64681601916475
7.59379242974487 1.00370568692863 12.7899958826904
9.30380974668006 3.35766392707124 9.30963324422673
6.86551546660885 3.31999347635268 10.9474837651282
9.40630182304703 5.38454893720529 0.752253212382409
7.12476452694672 5.42814771583203 5.79971055609735
8.60979138162806 7.86789760885334 2.33202745593004
6.19122661632616 7.83509312925208 4.18239537366079
9.73614320575096 5.64098813279891 7.35633852533444
7.22169314993557 5.69415547391066 12.6269448652409
9.01369301311690 8.08584699037608 9.04295785819260
6.55885066609165 8.07621800501347 10.8368124647967
4.03668611116406 4.38404873266446 2.28205089312191
2.41504708004112 2.08040608635289 5.90994704386343
4.60368610781510 1.97966221564165 1.21318163029957
1.84832598901227 4.30317049552186 4.65922529842881
2.67366711482445 2.33789367154777 3.09176011483531
1.13253698038566 0.179644492337153 0.633141969999900
3.59651950670326 5.11134335511423 13.0591278908565
4.11234382000273 4.86270700186546 8.79385402220920
2.44891030243065 2.18345599717580 12.1924069842160
4.62710181947785 2.38223595578842 8.01218520653389
1.97343091658953 4.58178570406711 11.1151038252540
2.53454403993971 2.74758960167989 9.54270040859915
0.752784679659255 9.82148204782564 6.99347670840190
3.61524301032497 5.17041321607817 6.30212683053449
4.19900442330682 9.14392347713438 1.89238807129693
1.98147812204912 6.93316653697292 5.07481843039317
3.79021249307561 6.65896695829366 1.09686748329455
1.39400920855652 9.41816955338524 4.56633157462579
1.98605461833898 7.93692342265764 2.54968429094344
0.661552371855290 4.86864947985660 0.250954713363873
3.60694968081205 10.1433664267876 12.8757936993643
4.37268577155041 9.56886474177021 8.82380099083839
2.20268010692203 7.03359322281200 11.8791072861869
4.73998073841204 7.20135284310977 7.72813397087997
1.63962328538399 9.49694733465949 11.0883440111478
2.36017251124500 7.55899060158425 9.16617092227980
0.964361224767313 5.42637134866471 6.85840490814740
3.36424066960150 9.86620523755402 6.43441648772162
9.16311351043679 4.53555312604411 2.12830740750426
7.72108967727308 2.06629713051921 5.44435062543906
9.57934553789884 2.12050867164614 1.16109778234051
6.76055898277272 4.45205187633416 4.49584411134871
7.64934765845325 2.52932990604512 2.86491629131238
5.78670943010746 9.84631596963099 0.170566736528753
8.31568308253207 4.62593717862710 -0.190262470237191
9.74409201557743 4.88185391774790 8.86033692087965
7.43507634980903 2.70405768429537 12.3303181885445
9.69331374119290 2.36987033201352 7.94390103821423
6.88380952827232 5.00564959325928 11.1643323010783
7.66914190647058 3.17581656306047 9.58909879664355
6.53988696409638 0.620042902839251 7.53855179244817
8.50401814048238 5.06215371913237 6.34651088443635
8.77802973191352 9.34691174389096 1.76456492167410
6.97411818160303 6.90931740638546 5.25630844484589
9.00174020361574 6.89023957802010 1.06743461619759
6.20129426769962 9.42787109892973 4.70523013736097
7.11603661369660 7.69818456825186 2.80758159214653
5.73718429328142 4.93379840159672 0.562804011541907
8.70433344267037 10.2845237022153 12.7237487310910
9.23297736644245 9.70672310928213 8.63823761843473
7.33869088425205 7.28035915902174 12.2113318960735
9.22384202843852 7.09060594151828 7.71676587964511
6.80128027110498 9.68874502173588 11.1971542164593
7.50382055990395 7.86582573735870 9.50916102278188
6.03233648745430 5.19375098888909 6.92239129313010
8.39558918982499 9.85858164221497 6.08040111394516
5.08639560096144 2.50250390431839 4.14722099056556
5.14550998946890 2.75515222785385 10.8391617288439
4.62396882381112 7.01109942322407 3.82046563859999
4.82426244977643 7.51704523773794 10.6766962831157
0.165452225004320 2.22668304415792 4.21284064323287
10.1802675675131 2.95616311184388 10.8574522132572
9.71973951949707 7.41157838103949 3.69933173328989
9.97667271619407 7.94215021476297 10.5919414229146
10.1970090649106 1.25186439403939 3.98792739316332
4.51941605912924 3.03026830876949 4.95917326273087
9.68116536159910 2.00305090082889 11.1248684146700
4.58133218090286 3.25841498163231 11.6448927879420
9.75539387193811 6.27042052707409 3.58836627100679
3.99569794502605 7.09094611360511 4.58028729599914
9.70232637551071 7.04228022663695 11.0756338282282
4.38304964328390 8.16508938429855 11.4066195006988
4.79754319965847 1.42106021981693 4.45362053804664
9.82749179726317 2.50321134541840 5.03951649082293
4.89123628551587 1.63170588139365 10.8190822741092
9.74998660060293 3.55089458561690 11.6705554329504
4.65897873717181 5.95966120732012 3.59390960776382
9.11241761415880 7.61037924338636 4.61278248411239
4.89247625421294 6.39602163608355 10.9401831593925
9.70902497118867 8.75018996689688 11.2585961660275
==================================================
Total energy (eV)
--------------------------------------------------
-809.878324482484
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.94984512554790 -0.906861048106523 1.556603213933953E-002
9.598236110596324E-002 -0.224840337891277 0.972901766394488
1.66261029031386 5.719565170408592E-002 -0.455178384649493
1.29357353954241 1.25421288362461 0.404638139030764
0.219717194759372 -1.96701465193779 6.954520693304989E-004
0.975475754656625 -0.223237665118367 1.60120361399578
-0.293766678801148 -1.61505190148768 -1.52817833974234
1.63037475408293 -0.254661994591630 -1.65795298456064
1.72364850134705 -2.47886293291091 -3.02715563862791
2.32851139586141 -1.45957261996195 -0.322395260294131
-2.36582369194118 -1.30446035216115 0.314740237357813
-0.758485847601659 0.884643149420216 -1.02063365135940
-2.02557671985843 2.01338128338460 1.41007282451827
-5.466040944668946E-002 0.637930329957634 -0.454433145942656
-0.162134561483902 -0.591230749814048 -0.412863694515520
0.839943182155655 0.433106796817589 0.519651171739254
-3.24304841539499 0.868019947826081 -0.553941775628107
1.31966772779588 1.11164018376907 -0.911373595826749
-2.40715151495378 1.42778488887686 -2.33380384642948
2.09172473338153 0.937406156613422 -0.229618726058800
1.63477572556891 0.266291019023997 -1.12406995365433
2.36533513342510 1.68444915873793 -1.71553173890168
-2.710868870282691E-002 -0.575812564957357 -1.74648076658848
-1.48549887518718 1.45551643834445 1.13020431797062
-0.227687550650108 -1.99781491529643 0.613933160283023
-2.51029342737286 -0.974742072356862 -3.00061104135255
1.35520276230620 -0.907981932606981 -0.390186385771989
1.21421584716620 0.128370859367996 -0.775985327986460
-1.94452776398229 -1.65867718326661 0.886416447186125
-1.71091794356896 0.722393236009707 1.02019175557169
0.249428532521650 1.04049947178563 -0.502324068593916
2.49423748729518 0.295658113026264 1.55327358369776
-0.646339546575956 -1.08426225490368 1.50880722419766
-0.460524847582254 0.722759729047637 -1.29485576064485
-1.12075981630076 2.22368488835032 2.14826849361048
-8.358212272040148E-002 3.539739165030367E-002 -0.408476317333314
-1.88270192451729 -0.818849100969841 0.378190691348487
2.66880087313305 -1.44740720031918 -0.671385162992797
0.236063049891002 -9.528290319649298E-003 0.759354927053363
0.400663774716864 -0.904000923758643 1.28749828243519
0.287561510466062 1.72790005458587 -0.216262937763976
-0.322980786838840 1.61154176593888 1.36684679228989
-0.299792857653027 0.934044234226747 1.43298393331146
0.134355739857481 9.520327581089134E-002 0.877271309973497
-1.03252264542962 0.838669021132183 0.396390472278901
-2.60580291069083 0.504670107466698 -1.47503854255028
0.159015522201737 1.21782692671165 0.946094119569191
0.775354040674095 2.181034878188326E-002 0.447265698952141
-0.753228339519763 3.58757199604550 0.736516523736974
8.527359494073997E-002 -0.847931631253532 -0.726767877575689
1.60980834189664 -0.931609795354330 0.499024186882581
0.119123289488271 0.258464590537847 -0.183882334056494
-3.03826374800101 -0.902801210461392 -2.07009850202033
-0.872178795584002 -3.339407952804986E-002 0.352437529777031
-6.881951232484929E-002 0.224143809570021 -0.202760885553836
-1.27331458030159 -8.044070162948734E-002 0.996788933837779
0.809183922528949 -1.38950486612017 -0.759039017974265
0.799625287282609 1.13930950525555 1.02808068429600
-0.559742124720863 -0.483657059620910 0.986040267106039
0.731746891477840 -0.253722289057816 2.765214850154922E-003
1.54549027333010 -1.24434315086738 1.44286149247947
-1.79817947547208 0.696919275576503 9.941092154644770E-003
0.568388388104903 0.122675960970017 1.80852728454770
0.898859713613416 0.570866843121758 1.05225526548602
0.993316998025208 0.100148093134878 0.731563563733392
-1.23618295269240 -4.790567770172755E-002 1.64424823067802
-0.158765563052362 0.453387571043217 -0.948315966252608
-0.252810572007340 -0.317200847397690 -1.45788165824281
1.05879662615769 -3.06649653288051 0.731228243831328
-0.447559184756730 0.495643674793758 1.05638703194531
-0.353580351481385 -1.25786491321508 0.953311835852448
1.81168638617604 -0.517333621927257 -1.66476757432994
-1.50501032861601 0.565901210229262 0.398293245131183
5.17451596038537 -0.530007891175112 2.10358921876873
1.11616630131328 1.38966262175161 0.626942610784657
0.358892490582499 1.50401265617557 0.476235125229049
0.177412808679928 0.588585824776968 -0.394931810724076
-1.09116874488836 -2.55703103110049 -1.63966874108333
-2.13438203652487 0.193018290987001 0.621630816988583
1.97245235260011 0.386239812800853 -2.57241930339440
-0.687564463334705 0.967585217327415 -0.542050757833832
-0.743348583236121 -2.02902779666411 1.28040473952124
-1.36564395877526 0.721519204208978 -1.37993693607898
2.635796509588400E-002 2.73259034355188 1.18950808900090
-0.937439901112600 -0.781154875437260 -1.34954420682631
-1.89663871235262 -0.535825930642349 0.178640034908067
2.26431825415160 -1.55221540387751 0.432062882695628
1.67114661164163 -0.253689217934677 1.20186373111882
-2.15642295739424 -2.63386455801270 0.960946148966906
-1.91036676380405 -9.648578614535770E-002 -1.29675442789047
1.19841090412667 1.34030692734875 -3.88021714393807
1.14908570048006 -1.13389634889089 -0.934924115466621
-3.36162126410377 -3.54828259307540 0.383238820337504
-2.15467676948808 -1.01360658030107 -0.171137142537895
3.090842014393893E-002 -0.595741394734754 0.549119052934174
0.278064811698777 -0.513405369578776 -1.56648048874179
0.816409883518740 2.14825299588680 -0.207944066046230
0.601503251229009 0.211361357016140 -0.493148864439973
0.961225503785701 -0.342048561625818 -0.159104928014337
0.329059992172705 -0.358533659159177 0.403104215524948
0.178713930972123 1.13115604565944 0.257137397181425
-2.71028246682001 0.556499142382704 3.74052925606938
-0.325641336387137 -1.33988603335760 0.512500571533425
-0.748614206012484 4.431033214302431E-002 1.05778957400161
0.598994485644666 1.10782171857756 -0.767184311636917
0.187849320232355 0.765957852876102 -0.829298107708427
0.650448738663495 1.41092359654014 0.263478869817091
0.100616296235981 0.649234954397884 7.573364073241540E-002
0.716790238749936 -0.674000782455903 -2.516346915431487E-002
0.582177991542310 -3.028325945464406E-002 -0.113810324486688
-0.649693758219003 1.61502140856364 -0.309931177121735
-0.406048885624094 0.466671987732532 0.131040440515696
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.7803087521160 -0.482540214441253 5.77794773468532
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.96918363498171 0.342515857857331 2.93596879362810
**************************************************
Configuration num. 138
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.214625771321352E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2369221834382 0.212007204102048 -0.152490442513203
-0.471560763119067 9.69611971633592 -0.402267430984213
0.333551845185855 0.543085979520996 13.3738512873415
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.77114407256008 0.369871387970297 1.01582605340154
2.33420875507907 0.485753099646807 6.32422563112129
4.19917981771007 2.82168881123659 2.71907648485589
1.81301547087294 2.72454935405681 4.39817458198055
4.91164657729268 0.822896547521096 7.87973432237404
2.56331787067706 0.722539778359729 12.8050753506423
4.12675632207873 3.31999182417677 9.31889823604164
1.75786152343479 2.92222434478594 10.9147430968722
4.27360257895530 5.11225723567707 0.878238486249316
2.13479292423000 5.51305366911418 5.69334541258576
3.65565991405327 7.76991221994760 2.35674965548363
1.20842036074406 7.95330107096278 3.90323505822453
4.58073682298195 5.69090081014897 7.43873136538057
2.20759509864476 5.50849517295772 12.4900590528879
4.03533316332163 7.99316909617290 9.08569463058534
1.54443775748154 7.82485830453082 10.6924446641726
9.83015032632408 0.564372489587142 0.879202647472838
7.37660135376662 0.651123469494433 6.23241425996737
9.24551993812010 3.02992339833938 2.55438051033923
6.88397208718148 2.79903361258917 4.23657831421047
9.95055975320484 0.775624307430536 7.64023859025631
7.63877444673589 1.09469372265084 12.7831796507050
9.33493769710432 3.23963926456043 9.26468215616277
6.83773458133971 3.29240931742901 10.9566147477590
9.38213127057540 5.25594391814612 0.783131126905499
7.08745281115250 5.44081746584374 5.72763477135912
8.72711095902684 7.85497906461970 2.33186351768429
6.25135495805710 7.81616587886054 4.12580856550263
9.70921558906533 5.64310209927882 7.40266979027861
7.16397200731001 5.66708853009081 12.6080019279761
9.01884801511791 8.12837890709923 9.11529460463601
6.59839710198236 8.14848871925925 10.9235587002173
4.02405171795800 4.46594872722438 2.39573000429586
2.39422292519402 2.11490900864694 5.94531416312909
4.54209579729806 2.03047816684135 1.28795477178884
1.89773581116217 4.29564778178018 4.65831170523424
2.62491832081471 2.26806722020321 3.04654930405220
1.25210211580274 8.040015256727856E-002 0.727271560773536
3.25012035042346 4.51255413339865 -0.190260193161135
4.15847522625118 4.93395757202897 8.89643306516169
2.48034033557059 2.27099578883191 12.2736319257981
4.77891361930790 2.38025976601221 8.20433944643208
2.02825427968485 4.53857410197435 11.2535207709216
2.57970887314361 2.69086569609474 9.58106916367885
0.725559376450831 9.70162072113752 6.92433582698309
3.58297267940411 5.17088651580753 6.21817265963522
4.36772236679623 9.27949807636941 2.04195688964715
2.00265688887381 6.85579385891957 4.91467038886248
3.87769147980907 6.73509357352941 1.04606784086865
1.42843806522996 9.43421031263219 4.53955083528541
2.11285668731570 8.05168819559887 2.59706444481086
0.596416708899387 4.78802305590104 0.197300793215604
3.56244579812443 10.0866284763767 12.8154770157058
4.31389534984691 9.64414389176314 8.89754458621234
2.16635015620674 7.00854949835616 11.9968946494279
4.58712237802674 7.25025243269869 7.74920922365976
1.70156367186110 9.42505409447657 11.1314085420442
2.43704756837933 7.60323674854888 9.31804906370367
1.01453094623329 5.32848157344097 6.91881485686175
3.42539129879674 9.87811536370176 6.45246619527536
9.18302174944034 4.57945221538052 2.24689998390447
7.67344655559015 2.14582758262608 5.51328303459548
9.74060839997298 2.10726457126218 1.34069103023469
6.89262271227559 4.47229427864566 4.50694973957319
7.75223182648176 2.58363337944712 2.93805676744277
5.84811155725279 9.81301635253303 0.189364310883316
8.33057956893498 4.61023114184583 -0.254825596838889
9.73906711838274 4.80231059492748 8.80904290796123
7.54308506038202 2.61649201100020 12.4347074935859
9.77052952560780 2.39288167254707 7.99912598549015
6.92084975894605 4.91243537139816 11.1703200659481
7.71853831991999 2.99046419122381 9.52172080350606
6.50826798754293 0.620096136962408 7.63578498157329
8.60964392250646 5.09383422169411 6.38489272599066
8.91370014255838 9.36860757026755 1.71589816644160
7.12914835471320 7.03258147643594 5.23257948168657
9.08833527759155 6.88664135612395 1.03035440450234
6.17164472290913 9.37486109845730 4.65542583531602
7.20134452252992 7.69618207754024 2.84599075822075
5.82993741078329 4.75895067256650 0.375320162379529
8.76199714749579 10.3943262450686 12.6383090429634
9.27436459143281 9.70743394407193 8.69586366422018
7.24584486216393 7.24597144848877 12.2270585428347
9.22064800296118 7.22846084518893 7.75932776199229
6.82091593517005 9.78441622733470 11.1402753498534
7.43128034590459 7.92018516097650 9.56176209627226
6.01448255246296 5.09480680146169 6.98237609463821
8.43959743362579 9.93863751286620 6.11194615575882
5.11743683189906 2.40729740142645 4.12162029004259
5.04046736320825 2.72992766510473 10.8790653377616
4.56511429238648 7.12250011961022 3.82579657202276
4.92540754261259 7.49824003153810 10.6582009378805
7.334507600122761E-002 2.19336418440522 4.14182701871006
10.1397554206253 2.92546439998787 10.8814211577328
9.80343104519240 7.46709515378818 3.81056235672269
10.0091443880832 7.93986201894969 10.6032251928481
10.2276115199033 1.23722015233484 4.07376210312995
4.65237846223512 3.10824572551915 4.85569069568998
10.0189047069263 1.95440855047878 11.3623965308863
4.65149938686369 3.04760985650204 11.7696567708833
-0.152660766632561 6.17292228179038 3.84829297783976
4.06942929659567 7.32071787130856 4.75568924928088
9.66827170002754 7.28728661358460 11.1987080861261
4.31099343018301 8.08399252940430 11.4047258425529
4.63927858187065 1.39106882318459 4.44658234286361
10.0123391863848 2.96110052918952 4.98743049961772
5.05434535470941 1.55890735493802 10.9987543786005
9.86985102610890 3.70769538516995 11.5857063213675
4.84927927110260 6.06751135727446 3.62282564457447
9.38394656366649 7.67718736870209 4.83542486930140
4.81447101390276 6.40675025426792 10.7790266374210
9.57779991126826 8.91944646838359 10.8653564567355
==================================================
Total energy (eV)
--------------------------------------------------
-809.920956807324
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.218042066842267 1.49355388551595 0.318640599248170
1.26029323795521 1.68671899825165 -1.47835487891057
-3.26363515105240 -8.057496493923914E-002 -3.04665248131096
-0.499628164556431 -1.62550637464664 0.675044406634642
1.35474369572846 -0.902107839768550 3.06972664521662
-2.76049114475768 0.318978842442030 -1.57531896391226
-0.659447608551920 -0.280830223071057 1.70402752624464
-0.654752296282099 1.59809653679761 2.90285077144952
0.367555907956450 1.03568749913430 1.37923980885300
-2.76230370886236 -1.97747533056446 0.926020179443596
2.68353359879551 9.133953557179024E-002 -0.750511649103862
1.03213345291026 -0.502202032450403 2.42503651678614
-0.384032908709071 -2.82108214601673 0.348795591901357
-2.07961531030957 -1.01850881316301 1.56785281982013
0.374767629964847 1.70159486929447 1.52101737957253
1.24203702291227 1.66746527334704 1.18200174066195
3.36316615668845 0.127792281298763 0.724373971691479
-0.642919953830079 0.232740991117130 -1.56810298281869
1.61206899690422 -2.68032718191861 2.22186582756632
-0.286409373629693 1.26548417874964 1.69026328162421
0.343928119924479 -0.505357884203765 1.82651708604755
0.944464197031364 -2.67457139973284 -0.663281761736664
-0.831146984499717 1.74111805901729 1.25606712518754
0.560563501729942 -1.06892120910069 -0.335690095136958
1.07768359726733 1.76387282057925 -1.17437480898507
1.73166877884307 0.986699619732102 2.77977306931629
0.120089278426374 -4.826366991884961E-002 -0.352111228808053
-0.722399247326817 1.11462551326075 -0.257872357250148
1.09552038110944 1.32887268040571 0.690132142994640
2.87894725928977 0.686936744856373 -1.84409210750383
-1.29235861415269 -0.245529953829874 -1.10316975596061
0.887764249407525 -0.202551368426424 0.624061405139616
1.01143588769146 -0.949105765586309 -1.03262933865338
-0.710051150243409 -0.879007329920887 -1.35833812052338
0.266976502263826 -1.16740924871994 0.285185263092991
-0.326435163534874 0.637034463625619 -0.837267386197091
1.33163135684078 0.707381339934630 0.454549146285500
-1.94350431960925 -0.240068128252130 -6.449561257448609E-002
0.445195166886031 -9.110430389671058E-002 -3.090004761431831E-003
0.242377960613495 -0.922318184971520 -0.762179875055199
-0.447063720599688 -0.615546625692076 -0.773519863674694
-0.228061461714840 0.420840097905010 -1.52286604919868
-0.391279747532226 -0.644005982236572 -1.28152619007576
0.927752483808705 8.649805449448754E-002 -1.84836438438467
-0.780665299549787 0.926976810080953 1.23559762649313
2.08630512576019 0.929795504183411 1.87895738702180
-1.70767337653343 -1.26989767899525 -0.255322196625502
-0.270762912835164 2.22665463048445 -0.567263133008892
0.532090315340760 -0.307227155478586 0.595104222689103
0.466763067839978 5.985265819304646E-002 0.266674850123960
-1.06999574707708 -0.491301473034248 -1.39184367438255
0.288923757386727 0.241861728805111 0.450408354354118
3.57534260743146 -0.224159875442746 2.07800949759868
-0.937532741263254 -1.08562683609112 -0.411573189505026
0.162606019903782 1.30898073762084 -0.993907813522894
-0.197173962606400 0.555297859147690 -0.598243673990058
0.776018505216199 0.660827175207741 0.558904277156773
-0.308291408349650 9.414308652865519E-002 0.141047706391700
-0.597281558749211 0.667844025979287 -0.118675300426202
-2.01097843004802 -0.547399675047441 -1.60658351145345
0.812794250126751 1.30937319390347 -0.359855223825734
-1.46326466791255 -1.08333511365197 0.758206272982789
-9.744459399832624E-002 0.256660251988522 -1.43885480977096
-0.476006105858101 -1.46979073425716 -1.33067735959274
-0.981461758471569 -0.627998884652434 -1.24222426296702
-0.216491439055369 0.215357491333896 0.106922301070121
-1.12509488536019 0.501263017435252 -0.324025475163060
-0.463747209034474 -0.515257184684361 0.203800755670204
-1.09786714648359 2.48859475879547 -2.64757357272302
0.930274543889778 -2.62792869626232 -2.09963549691050
-0.209656972214907 -0.217644733625810 0.480929751526580
-0.892422350439175 0.334933816559200 1.54329810830680
0.872915785647520 5.264611713368458E-002 -2.27022716668443
-1.57624317140454 -9.010804043567027E-003 -1.24899531738555
-7.065392234781780E-002 -0.960695449480783 1.65199382110202
-0.358527524015136 -2.20378987015660 1.90098924207380
0.210906267494992 -0.961646665849941 0.465151287244143
0.741923614231185 1.01502579782829 1.30524331217568
1.221711352112633E-002 8.563243631106202E-002 -1.75265871052660
-2.94767623768706 0.197860511135972 2.03276701456382
-1.11414661589680 0.288301922422069 -0.845739653364203
-0.258800873399044 0.210176937123142 -0.817523281759948
-0.569103381457485 1.08156136030893 -0.682887620863006
1.00118480313249 -1.29914374677852 -0.145128768155580
-0.684897126854189 -0.637882750663920 5.873339353266245E-002
1.05410812872798 -0.434942932145334 -0.803920436964456
1.09221028554762 0.853936118266546 -1.14163356418728
0.470328423306820 -0.412833771649450 0.435963028167703
-0.205648283008159 -1.44163956109574 2.70208963464004
2.42958442071227 -1.59395184062861 -2.28750407058491
1.80827697729823 0.172735402183339 -0.842804946749785
-1.27651014887400 1.21392321718187 -7.408896543016741E-002
-0.223378612406881 0.472848579042124 1.74300339701506
1.75815824607779 -0.341923891582910 -0.875572389954056
-0.502224471460088 -0.175947207399698 -0.891381802100968
1.23691663550832 4.05646964666089 -5.04648756097643
-0.142890525634507 2.19171401938617 -2.647582386782047E-002
0.261654047799127 -8.335750502870756E-002 6.621993810460317E-002
-0.496257997649204 -0.182818168298963 -0.287220279745312
-1.26325488933860 1.26850662888171 2.52581858686829
-0.578925354486434 0.471636464856886 0.287281416282929
-0.492147829364632 -0.324999711323770 0.500687279135149
-2.64035093140704 -5.24823403689607 4.54035156417453
0.261958128442874 -0.816549145751216 -0.176772430085635
1.41680678582420 1.32533379249706 -0.638076373836698
-0.383040680784393 -1.31212455874250 -1.37230750778953
-0.206155846544585 1.91635619983564 -0.854309965177679
-0.166256102925353 0.262095032495463 0.305685028209946
-0.733312756734369 0.119378945176232 0.501195651769937
0.165895092772783 -0.197135487887433 -0.962854858901960
0.114055581275392 0.357547132637223 0.234903746498962
0.691478607058639 0.156127898086252 0.954901629247627
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.98690494172492 -29.9841254248284 1.83160210763710
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.50047490938370 10.3612833336759 4.40979871416056
**************************************************
Configuration num. 139
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.214625771321352E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2728353291624 0.202066877937286 -0.143191585565732
-0.471957990475013 9.69306436491006 -0.422453882148265
0.333592897211333 0.543152820043064 13.3754972793865
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.78840063818455 0.463504112797214 1.04772185831553
2.29001253698098 0.510210801099675 6.31694126149330
4.13504714941934 2.79317075995991 2.75129945798581
1.78500851968032 2.70377222515569 4.36337957508567
4.96872589014453 0.718421724293861 7.90435942998437
2.48696463524239 0.692760835564329 12.8182252340300
4.15568529405897 3.23963735546501 9.31621570571213
1.73808996309674 2.99206278377158 10.9478301736583
4.30560140539280 5.11059790789955 0.943574285886153
2.06086339594266 5.34822771677864 5.72380533478024
3.80662223610742 7.84353553466756 2.18047636488166
1.31079673621609 7.83510678686383 3.93454324097015
4.65115091888691 5.63633884644909 7.53038351571908
2.15726003025005 5.50023598733487 12.6243784460128
4.07382810921662 8.04634244645622 9.14495392438387
1.51723169554460 7.83800881865283 10.7080625729054
9.91429682737420 0.564822397097459 0.957402313811167
7.46580944672436 0.612513785740263 6.15810384610441
9.20199571940264 2.95478277102399 2.62522379072439
6.94547813648390 2.84411067815127 4.25275154091554
10.0543542121910 0.689404891368863 7.72114689388376
7.65894351496158 1.08576606660844 12.7620400720319
9.25143260855961 3.18347834678397 9.25672968106770
6.86139512936555 3.22905566239495 10.9626975702102
9.36597909907013 5.23532134116375 0.768533085741234
7.09497108352122 5.46287498692847 5.77940306699720
8.76736504614826 7.78286041894734 2.32403397346591
6.30887427932549 7.91015663454211 4.11125608672605
9.74745043085208 5.67045797601351 7.43534325432840
7.18274601275291 5.63192257297826 12.5291403481989
8.97657146691538 8.16985937027506 9.05524368917309
6.74200480245788 8.17407027982321 10.9529699205853
4.11854353154045 4.33984996790320 2.38383129721090
2.16998749416749 2.07626089837995 5.80134126787363
4.49925135456824 1.95312919797895 1.37067968026217
1.94428187469528 4.29630331718000 4.53011792384672
2.60121156699119 2.30099268767051 3.04158377050874
0.665358734424829 9.61640287754294 0.294210898537566
3.70217846807971 4.97931912016674 13.0694177274705
4.26409614618654 4.87814983683078 8.90247034345143
2.49887637803718 2.19466606003922 12.1997775004836
4.81419242359734 2.31501618380112 8.15300399471897
1.95453116135298 4.58490755039735 11.3181088734991
2.60205568212437 2.64877515815832 9.48713544955468
0.709913403541174 9.68838613878414 7.03880594915199
3.56412728260028 5.28413388099710 6.34119199370042
4.35041417615093 9.37411637205460 2.05186752091742
2.07719421666494 6.79114527346357 4.90178381623785
4.05169828438199 6.73107878182768 0.997199076882241
1.40791967766760 9.39709757682481 4.53696006172890
2.11055641971432 7.95714986585667 2.48209880324718
0.559355145759990 4.75442191137732 0.224514532901705
3.61561943760536 10.1339248213546 12.8913196358245
4.13221767273188 9.65726382841295 8.83506540596693
2.25227879273327 7.09632578886480 12.0315697208663
4.52300485329848 7.26046785428309 7.75554557813479
1.78172850717297 9.29161621908585 11.2301149597138
2.52251442606062 7.55017898425130 9.43950821056120
0.902079124389679 5.30633140241019 6.79220055207832
3.27002752976946 9.79651590501953 6.38963104686279
9.35285178134517 4.61394013747880 2.19774025112328
7.58690421740243 2.11126352238434 5.57061824337100
9.87070161971845 2.20294927851926 1.31259277860341
6.96918484168875 4.51163011480779 4.41861775799972
7.67419578259496 2.53092749247593 2.82859781975604
6.47552330824097 0.245671892164518 0.772161058573594
8.64477403785422 5.16179106341184 13.0423071979169
9.70091269653475 4.70474029054565 8.77549393208026
7.59389375134950 2.57546459043795 12.2467597009152
9.79394515488135 2.32633453979318 8.00981252808194
6.92842092806975 4.84009900914951 11.1904321245810
7.60397975658133 2.85797096449250 9.49711295266006
6.53540543875053 0.542087440908801 7.46644091197778
8.61342413229420 5.17129314005645 6.37750218589149
9.00600779506034 9.32364042689937 1.77631000991996
7.17704998006887 7.05062893571392 5.39333347581970
9.04684349882715 6.80744238013898 0.990839737926173
6.11835133864108 9.40734906568021 4.65984015212893
7.15895349281628 7.83830579846562 2.70342009843519
5.76083710856899 4.72429486820745 0.413291899906045
9.24013360062799 0.808697052920559 13.0658164071495
9.35650058273319 9.74998906069144 8.74238306065258
7.16873850101594 7.22978310165309 12.2505529890417
9.40650224564650 7.25271100765517 7.78113162607529
6.66543728781066 9.76783265378299 11.1861234315761
7.39124806082469 7.94517605950081 9.43743918987991
6.19211879791452 5.24163656892961 7.01443572335927
8.49511715910023 9.87571886158533 6.21654204339682
5.21544956766912 2.29841385432973 4.22532711094387
5.12609864705501 2.95179539806396 10.8297652474975
4.62243373943933 7.22691307996558 3.81886777328829
5.02546281250395 7.57789585827063 10.6384830797043
10.2300753998391 2.54098333917416 4.10403960856372
10.2264705202179 2.91086029418418 10.7768068857117
9.84710995335696 7.34845375733789 3.74174088861578
9.96653471961060 7.91249964442970 10.5459445090215
10.2865441211680 1.43948136506366 4.19264879703609
4.85485625867688 2.74347669046316 5.15032515233267
9.98325253889501 1.90260334528473 10.9201990493493
4.70740980244510 3.27620874508810 11.8171727572688
9.79689992301467 6.30199428079730 3.97924899762286
3.94915556022104 7.59587803883924 4.59072591727270
9.76186228729441 7.17464617901087 11.1817496761639
4.46842617436551 8.01885914395246 11.5326044719405
5.13974361593196 1.22857971238600 4.46367848733547
9.77521534149007 3.09177695754262 4.80129546642782
5.01392336406295 1.75084176715877 10.7586354005071
9.84127261320250 3.44595522465939 11.6571409951457
4.52091880644602 6.00391868327316 3.89617664890281
9.35365290270636 7.95060458012254 4.58385288081186
5.03432649221804 6.41174824742286 10.7643226076463
9.78130454221965 8.87352410764522 11.0492656670869
==================================================
Total energy (eV)
--------------------------------------------------
-810.489245452885
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.73072781853959 -1.66998368145951 -0.323451727664704
-1.18311680891140 -0.306612373945606 -0.711482351999532
0.444907596955847 -2.30958937765968 0.383540054459635
-2.65909430988714 0.271309723225791 -0.272470296720448
-0.926969078681331 0.106570591705959 -1.80101313680660
1.46571183676381 -0.611400590358571 0.217511880190697
-0.392064705765870 0.984972323454344 0.252366572836787
1.37393963675789 0.533811815009018 -0.668175407615962
-0.832638512162553 -0.553877227268696 -1.48723695825134
1.49733490299341 2.29980532452964 -1.07446304552578
-1.44675478602505 -1.13560058738454 3.20436242006648
0.266142951733665 0.279245310997782 -0.610852845405627
-0.337660047995936 0.574386394452578 -1.11891980957588
1.32406230496602 1.70940598206692 -1.38480559781027
-0.390944716772761 -1.10226713519669 0.369948227219165
1.65164021775828 -2.08130435275926 0.764726706198128
-0.765715244648777 0.685594446134396 0.217278673466602
-3.349439460370945E-002 -0.222194422346247 0.174095631117147
3.17598352702145 1.11917978286925 -1.24165120126951
-1.33343893070465 0.763253731129138 0.355164663886731
-2.82626296519874 2.79941921030911 0.959461423990725
0.402451119303054 -1.68357170382755 2.10549547644933
-0.196312235475425 1.20553854376350 -0.302126747986541
0.356256665664261 0.545397573468948 -2.29806456159974
0.632978785970028 0.935917123401710 -2.41070975312685
3.94956400300962 0.822832547658152 -1.96844348567451
-0.150906287742107 0.189537488553405 -1.38213480250547
0.284206719537008 -2.73618855133252 0.514849685754607
-0.890668499445059 -0.518691052455941 -0.214074026920344
-0.538351422705246 0.560664193548618 2.78405701937808
0.308639561083941 -0.150620317740678 0.163882636763208
-2.18427059217557 -1.75734027716198 -1.33732056642872
6.301380238876211E-002 1.84643870781000 -0.708117686595033
0.870735403746939 -1.05020833210285 1.53624667443810
-0.270032717538237 2.91155505782668 0.617305839928509
0.129896346061750 0.170410837867754 -0.121208167028173
0.158320162886163 -0.437760470496816 -1.409270143432960E-002
1.17674217016492 0.326334534925357 -1.21286476791289
-1.21821113185309 1.60994743220781 2.03761830090812
-4.808848238854415E-002 -1.65053777501572 0.118439935383400
-0.837721030253502 -0.177270211350300 -0.271996254987760
-0.183704147476928 0.119690538641544 -0.823531630855467
-0.410258150503040 -1.10686682285003 -1.24043222593199
-0.486214314302137 1.09433489990894 1.58823200186869
3.82949170715764 0.580279183745608 -1.84524089806616
0.578665669394177 -0.570326010185070 0.684722687096421
-0.891367927066712 -1.05576615172625 -0.456046935998060
-0.196642160719016 -0.347826873984891 1.08464869795404
-1.436069411485678E-002 -4.545330911723446E-002 0.152568557956804
-0.182715202041911 -1.12774262527545 -0.303949361337354
1.14511547348074 -0.587403104814864 -4.682336809888505E-002
0.190518652425458 0.301584461502861 0.569363627291627
-0.607090564636989 -7.500174762039871E-002 8.650269321204522E-002
0.185657860423590 -0.682654650858776 0.930117043955957
-0.971757243916790 -2.51172514770641 0.661518638475552
0.379604257582328 -0.231641634202345 0.450479546957847
0.254688407041602 3.90742541480740 0.486590690363151
-0.852424112922639 0.356895470554536 -0.417994496883455
-0.970076504606922 3.140105241480205E-003 1.38027453321115
2.85528656345812 1.04779878864227 1.33232334532498
-0.598828657515212 -3.03337496379392 2.68741747990226
0.312613003817274 0.548756581600033 -0.392086190906651
-0.513454475962589 -1.54415046407047 -0.206737118592616
-0.125154688808933 -0.362531939487293 1.02709308280062
-0.728130209164324 -0.162954836858633 0.178881645996453
-1.42918678599414 0.716942313869596 -1.59790406422195
0.521411372230544 0.240912509258621 0.696862518701602
-0.474161019181553 1.13666127134340 -0.435109093165360
-0.414517971885160 1.04997409609083 -0.327089002844680
0.551085416091614 -2.07732643017094 -1.26397499212488
4.052675630708129E-003 9.770141603704693E-002 -1.01878977284301
1.32718642846013 0.719153063954626 0.975438961694308
-1.34888487172280 -0.190334502376271 0.744654931784833
6.725216445653984E-002 -0.293720203166158 -0.236582942750183
0.228297611342031 0.102282965927952 0.587166388809136
-1.66522683861842 0.994427998541113 -2.17687762936491
-0.244788222945599 0.851916105086847 0.564536626175140
1.48105216041042 0.946284443283679 0.379836790652872
0.378655492256121 -0.444439840701134 0.581200420665282
2.35282921648539 0.529896674569613 -1.49270608634605
0.290385766285380 -0.118881566053438 0.205690218595423
-1.09543322637512 -1.31824365085847 1.08583241461600
0.611601658194285 1.08452895552722 -0.623301644387173
0.418718200816575 -0.792223383098642 -6.998099553336562E-002
0.620828163097654 0.398722453389445 0.189707766035196
1.02884256782792 8.583453544193080E-002 0.460173364202010
-3.71881124460069 -0.558867871778665 2.34454992282784
-0.830843406594470 -0.401127004705480 -1.09104042358365
-0.748446108048529 0.344459696008155 -0.752936677093119
-1.44253758372755 -3.35041828927817 0.651004655223762
-0.246629265906958 -2.35598180417401 -0.980597798444675
-0.377925809778943 -0.811978302234416 1.34212528656679
2.22737398656862 -1.76480695680803 -4.01701583179699
-0.198101065701767 0.792140683522116 -0.195452266056498
-0.532599308919665 2.55853882781797 0.355043786153772
1.29748612855915 2.56119910598255 -2.24663214235431
-0.848948961119335 0.212035887684954 0.424711969931782
-0.514824157181766 0.583520424328068 0.306681768029551
-0.115127499623776 -2.06794591118493 0.646360261827719
-0.122370208704082 -0.176996339836314 -0.723708059224979
5.715005543918694E-002 -0.628971446517530 0.153928097070672
0.160737984844142 0.104337999367023 0.377873652158937
-1.31473161797159 -3.35794439116004 2.56597560870337
0.246024930885203 -0.680045588035908 -0.812435666088182
-2.350141130626591E-002 -4.841839959461519E-002 -0.612152035163868
-1.65074473894758 1.58522036246555 3.83907485685811
0.106795481842203 2.05755687954180 0.589738661165046
-2.737816216914648E-002 0.118076663839760 -8.802890866094952E-002
0.444172490213364 2.98284261773223 -0.274384869507645
0.499626689517374 -0.855125990717810 -0.529780312487908
-0.266646327255646 1.94679735528616 -0.300695468084014
-0.145374115891669 -0.100492581292466 0.381866961442714
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.43483656932032 -6.47010314167066 -2.85186062450194
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.470442810266330 6.69289331838197 -6.34719611698728
**************************************************
Configuration num. 140
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.214625771321352E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3591533080612 0.202381724338335 -6.418513956838651E-002
-0.473086350265383 9.68712591545957 -0.474948726995823
0.333485844444651 0.542978517734466 13.3712049698036
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.71366575939293 0.400272126388498 0.991539412184665
2.34191105157761 0.471081810927158 6.31249359084948
4.02220547427933 2.59281110360506 2.81320862149064
1.60501455500287 2.71197144749380 4.47860625289807
4.97259762934545 0.697753796712719 7.88188645583652
2.53210294223844 0.648808536629449 12.8065692833191
4.12912716701620 3.14588969481527 9.14963075564499
1.77953254609741 2.91384677509031 10.9864220158407
4.43833322711870 5.10397299340657 1.04596271626509
1.98424920984191 5.48890768016881 5.72273218147890
3.73470943411497 7.74316539637138 2.47788901040784
1.28851798849353 7.73619870266109 3.90540255439910
4.52843528837089 5.68857791951832 7.54895882507356
2.25270365658756 5.56249737976312 12.4959640275994
3.99893188710454 8.01815737275668 9.09604558186729
1.54079203716312 7.77671427911607 10.8060261561332
9.90170218806919 0.387357273472338 0.972542188888218
7.47300168250711 0.651816742625933 6.26716275164333
9.29331138445349 2.93704029655846 2.58440265894144
6.92452763116011 2.85389865036955 4.24772658974282
10.0808875107327 0.771874751600528 7.81681783449657
7.62060231956340 0.949048318885924 12.7130796265442
9.28795553683816 3.30459179154400 9.25595495835100
6.81390592597200 3.23811983656753 10.8338336771347
9.52495901341248 5.31551951628186 0.698038767205304
7.14259054843247 5.47775794295392 5.83114775464584
8.75518429815972 7.73920035371378 2.36677798185297
6.40338857014921 7.82606280519185 4.11125185617480
9.80527620098761 5.67792138904132 7.47156662183192
7.37638050337003 5.61039759357431 12.6558741215243
9.30646488072077 8.05784309105122 9.16178852805743
6.72810611546229 7.95021188032177 10.7503039633035
4.18804615240252 4.34835470755429 2.41465090121542
2.05392872238932 2.01383607475985 5.81236349318416
4.33609611708745 1.96465546589323 1.33076576944829
1.72959263887687 4.37050512046805 4.49264887608128
2.53057439878050 2.15166265870344 3.22241763551751
0.615349196415009 9.39285303848174 0.107241316147917
3.20867041232049 4.74270838529943 -9.382421290698632E-003
4.30531525363314 4.70604338770443 8.90780377377894
2.54503546600607 2.22508646929233 12.2500044805859
4.76660648550712 2.25096343070059 7.90261250038842
1.86850841469132 4.51291059530806 11.2439196560056
2.49030500693640 2.74208785241017 9.47737229544965
0.801173827614054 9.87706504448158 6.99281596578526
3.46660861257061 5.17836183941334 6.38476347254000
4.15418081904566 9.24749550647397 1.94721926811436
2.11404362014802 6.94664587897423 5.00408273923633
4.37324033781082 6.77854190183532 1.33581391934098
1.39329888489544 9.27672466482131 4.46365514078836
2.09564288836351 7.67246207929608 2.44265116033278
0.627073808168068 4.98480313657538 0.142287074160589
3.53968989854510 9.95099706135950 12.7634198978242
4.14254495926181 9.59028853926124 8.73082164830953
2.44500997892754 7.10011492277314 11.9382654922272
4.68725395763690 7.26538801609244 7.77838893532986
1.65205625288321 9.40902901542456 11.0075816527362
2.40170788242233 7.60248010547077 9.36145656625989
0.910811764467960 5.43309734692397 6.87135122892558
3.35873107889905 9.88083669038017 6.26803405373887
9.45920026542142 4.52431213318527 2.11870114096451
7.50167160446334 2.17690590348153 5.69803840778753
9.89961390365155 1.90363480054399 1.44978243135274
7.10900662339840 4.46931298837616 4.47344131171907
7.79064128256634 2.55391867005893 2.82146679865724
6.20405028597611 0.192775856464277 0.490815824188217
8.45936318151451 4.54870413778302 -0.190141404588070
9.81519684782309 4.79476386278338 8.95542799360765
7.42731706302445 2.39351096736380 12.1628490048593
9.87054011543340 2.36901070041634 8.01935342728609
7.03425373917691 4.73276989953300 11.2773102617664
7.73290872084579 2.88045280365520 9.40825775417759
6.02899815368954 10.0595130323542 7.01937418915540
8.68623925573716 5.07324697559862 6.48698859487717
9.19080283365235 9.28816669657695 1.89907344916687
7.01270155890864 7.02203495278153 5.35150149294960
9.19801269067715 6.86354907396614 1.07613127394160
6.56600185863404 9.46662368509783 4.52457638123785
7.28780677252663 7.29179648944827 2.74888543856849
5.83889776718320 4.74124753952757 0.352740713967080
8.67916271556084 10.3335908945437 12.6643707833323
9.35964030779261 9.66402334550795 8.72957327683097
7.56834584505017 7.09536280898316 12.0207364462617
9.75714130148693 7.22274702968850 7.81801858777260
6.72945574326342 9.44998802334422 11.1838938401886
7.72560445646081 7.73269317449588 9.44160073981396
6.03711687740688 5.16697791805762 6.96171934991581
8.46200456161929 9.96528170600900 6.34336073550674
5.18031095801123 2.23763748710297 4.12454775181975
5.14664783824947 2.78990434302206 10.6025938659561
4.61202409694880 7.31231198025238 4.08770474412680
4.94275788589249 7.57550683223619 10.6000256811601
10.1951045805824 2.49547733705802 4.11728960677004
10.1986371387688 2.74030989110661 10.7565543645666
9.86235777163577 7.34306496463403 3.80707569913103
10.1786764782835 7.46133009003090 10.6603475998831
10.1485361840840 1.34240836807262 4.35694268953933
4.74281769583853 2.72551122447432 5.02159612507089
10.1528016663603 1.61766852575370 10.8795045311177
4.46909725293515 3.18353424985075 11.2584580413675
9.71916024479770 6.16648794699268 3.77761642274677
4.21078815835326 7.74278698430206 4.95044867019954
10.1974572482807 6.36620224729189 10.7391313925641
4.59413463325571 7.99333161747114 11.4983943114013
5.23761999947405 1.10900157245309 4.15098771728824
9.60628329008870 2.95359933264073 5.02123836395877
5.03181732478704 1.77123932729310 10.7623115396269
9.80110316249933 3.38557884000605 11.5885361039412
4.46574461618338 6.34105955302271 3.94911446228592
9.59111593863334 7.62990885680737 4.82034446034702
4.88610458630785 6.52189121396336 10.8867305598002
9.72043297523708 7.77597557736140 11.6396498110958
==================================================
Total energy (eV)
--------------------------------------------------
-810.772129609071
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.958735927843523 -1.08029802622004 1.16615027261390
-2.04787294741033 -0.152596290677026 -2.64327942219498
0.394834291953976 3.01658965488012 -1.91937751782624
-1.62595837356077 1.06856160574061 -2.17363791180888
-0.743286965567660 -1.55070400481838 -2.08424891364106
-2.03433908630072 -0.417833830654049 -1.52107596881504
-1.03225013665151 -1.49547236566568 2.487690141640109E-002
-2.49883860977918 9.529181404189543E-002 -1.88448913378353
-1.44419263305074 2.11443366794351 -0.635137289183363
1.55633971496799 -0.999139875498906 -1.63964897068751
0.683642940320768 0.952896141509746 -0.530445646255942
-1.49363486980515 1.15986206266160 -1.66703030478927
1.28240716459329 -3.46111661364740 -1.23943989169617
-1.60644179834914 -4.640025959136066E-002 -0.181797069296818
-1.07312114937102 -0.431471625376806 1.06333241070336
1.01212827507681 1.83504163706355 -1.96142587502590
1.24352929306296 -0.820016752896311 7.638713627209626E-002
1.30433176612005 0.860250172582229 -0.426418014438573
3.01671385537387 0.237155171527429 -0.551566604399446
0.398647774236115 -0.373737721941538 -1.454724448520350E-002
0.910502688660669 0.511498022743826 0.682141014415487
0.159082422919228 -2.38046294490917 -0.514744026640447
2.18606564838667 -2.05538467292971 -7.036212594164459E-002
2.48023252199225 -1.58951384112181 -0.505723078948965
1.32806230360065 0.412524017350987 2.03673920461419
1.70503384466144 -1.58797016677199 -0.201221524231785
3.22902569703693 1.36323490821691 2.868440887799049E-002
-0.599890793488289 0.542675307048624 -1.13477050875974
0.442186988948076 -1.72286617838720 1.69004933181464
-1.55112456535203 -0.294478216815813 -1.96539446092503
-1.18386434649951 0.578367178071894 -0.446082652596036
1.70150081505966 -2.20076051133018 -4.105706711266058E-002
-0.409018775449362 -2.79637042679503 1.68911234445922
1.43742395598333 -0.583392794594953 2.03180615012644
0.262034631946701 -0.946255499564952 -0.356688631929790
0.469872161301987 0.367718667909911 1.43483726488885
-0.380356264987614 0.539853242887359 0.183856088130020
-0.669095987124104 1.19088752783335 -0.347606014442392
1.59187436750042 -0.592783168557551 0.477059994635766
-1.124984576742385E-002 2.92626400997371 -1.80613904384958
-0.254832624558422 -1.17568083517248 0.543985603234816
-0.935929867498333 2.45963124225073 0.664686694917999
1.07029434920473 2.08298587970290 1.56942621576718
1.92855394699791 -5.897006861567945E-002 0.266358445469114
-1.08476573794146 -8.990874756956316E-002 0.602492090191253
9.810753444718454E-002 0.654633378071613 0.677134624852993
-0.131938991335502 0.736688787258706 -0.459257063967840
0.354153019394254 -1.84868570705064 1.77269483329521
0.175599874977035 -2.27108042181744 -0.660615948289420
0.453411812033560 0.754149321011451 0.986596582819880
-0.351795113777441 -0.387910422020182 1.08513915592470
0.726052846156274 1.968548715855564E-002 -0.709031506998728
1.64565516357218 0.638399436548647 1.25223899025569
-0.191586967213624 4.273455758445599E-002 1.23410735933316
-4.151667923324385E-002 -1.44242671491607 0.953512475215155
-1.04776239288907 8.860825332371970E-002 0.679558778042982
0.198730993107715 0.683021636411325 0.843376294780868
0.574398955847061 -0.104231272055899 -0.333219395271775
-0.250605028728889 -0.866713022618335 0.223836832064227
1.94665420964388 -0.347790913366028 0.550673548846010
0.251780080683578 -1.30048761608912 0.805582788229591
-0.526421117422110 0.596356222608320 -1.12892375464080
-0.125692402613638 1.71867126331019 -0.698976062412370
-0.490780183726261 0.968763398671138 1.25758010084326
-3.50779254895126 -0.432170904527251 1.65792814899218
0.248251498670211 9.859433198361925E-002 1.01232004102501
-0.565208023079176 -0.381601757334997 -0.766120064643526
-0.593024908496084 1.94908703098723 -2.15439315567941
-0.294272480465038 1.98156282419840 -1.90672420349267
6.683621820212579E-002 -9.601436328470371E-002 -0.300309332449661
0.195663719024599 1.82930991449623 0.643928662026695
-1.86585524832028 0.948664616014332 1.75284895363582
-1.04499838322622 -0.165816919810730 0.567138499269643
-1.86466850627304 0.920710859269849 -0.760154220582043
-1.50022639935599 -1.29708976864681 0.319584235202903
1.18497638985198 -0.942534943615618 1.34824454608994
-2.509591342979350E-002 -0.638407530911000 -1.04466445902952
-0.282251355374194 -2.63891163069216 -1.83395447746410
-2.90168429454302 1.28724281888450 1.33647275484462
1.22778914282402 0.398396154103600 -0.602105623799425
0.674896233609056 -1.652988453472826E-002 0.869316714934072
0.387371771758521 -1.20132769571526 1.23103305619170
-1.63376607330656 0.691568590528539 -0.209343523739093
-0.822481654149677 1.51662731216397 0.748885285153226
0.627293196558004 2.92962090652198 0.341239764783284
-1.14260272971224 -9.458991129188749E-002 0.325224595117666
-1.09340292482608 0.328769726545288 0.337204492894078
0.307706243634144 -0.734805094276496 -1.14555505140301
0.956276736970720 -0.275636272729884 0.445510327551727
-0.350418415269479 -7.662994604510774E-002 -1.99811924251311
1.57803864286360 4.77945833509672 -2.59797895986475
1.54195319431994 -1.40413311613998 -0.773972003843837
-0.480233847839722 -0.717309320786442 2.34431496807767
2.06503312605968 0.146403619665240 0.975631924957083
0.597490516002528 -1.87596137638784 -0.499845777579899
0.434461016140730 0.172758881283375 0.965760620016811
-0.135119244714256 1.81448639339959 -0.823817997496084
-6.417604550733683E-002 -0.646714286833702 0.122737876790411
-0.544627417267497 1.07316217054549 0.241295051969027
-1.28009117873090 1.52056864055179 2.79564827538191
0.762807978298490 1.84884188094453 0.183824822305939
-0.858526089497355 0.481588653826972 1.46206824501655
-0.319909110236129 -0.129068761215041 -0.546725280392465
-0.893296518338329 1.26229054378800 1.24824795839625
-0.220250783338988 0.917429884086829 0.502401570402215
1.04042258439245 -0.520542265194483 -1.24865955532140
-5.148709163726264E-002 -2.49978659964461 0.329912107451014
0.210781430429134 -1.02560771863972 1.911804356506620E-003
-0.222924572538760 -4.79165542068658 0.299640096939513
-0.708709106203477 0.310472902406368 0.249888738052004
-0.371860902889715 -0.569275731154795 -0.655941866516056
0.135476507124180 0.190503862574532 -0.888598730546797
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.17508634869122 -2.72603239758177 -11.6902115574124
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.40278468965219 6.49702507566794 2.68058552834664
**************************************************
Configuration num. 141
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.214625771321352E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3749236137722 0.191716335320225 -2.873647245194580E-002
-0.473457756693224 9.68592363129570 -0.490897140164314
0.333654972150853 0.543253889876184 13.3779861908460
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.65088794952828 0.348575318239061 0.998722805535177
2.36697465207233 0.460059391116106 6.27137630110489
4.00747043949946 2.68159283448873 2.82086160963291
1.54846321995981 2.70377832962555 4.37425743315576
4.91257592632386 0.628249949291719 7.85930895388947
2.46639579478961 0.625913366159480 12.8004855241679
4.07366785004348 3.11599229128220 9.22866908902416
1.71232064579005 2.99727091202535 11.0046642638446
4.43421130555030 5.13096523410617 1.03365611975703
2.01556761612030 5.46541814632035 5.70354346166154
3.83714805116673 7.71663762303248 2.43130160247684
1.25228721081271 7.81632077725197 3.95039172625875
4.54354716598636 5.54886724689654 7.34066706823441
2.13946094692015 5.55380693160321 12.5693513476811
3.96771763033070 7.96692430106372 9.08188138574777
1.60422658711331 7.82609805993237 10.7309199173213
9.90253828356703 0.267997375233122 0.999651705845830
7.50769881203522 0.658357668270450 6.21516552112170
9.40373195398651 2.89652648115870 2.54838154031387
6.98812876937881 2.85421837539210 4.19975653602856
10.1430093193244 0.718457937891132 7.88599250546454
7.60895919088409 0.933183221030861 12.7164639604378
9.33786578377842 3.20347680911373 9.32359016697694
6.84952162439970 3.14932734102815 10.7843904589121
9.52312698090241 5.38054292962704 0.803325172364538
7.15461067745911 5.35398460335440 5.84581316063691
8.75142148601543 7.76545847950387 2.46330218212728
6.44218515236196 7.80040025346414 4.14798309089507
9.79966498118920 5.62737583289091 7.52983251561540
7.34483921302927 5.62275945475374 12.5746121765096
9.28848459406558 8.08615196463748 9.23318248388455
6.82055963109350 7.84708623176462 10.7224532478819
4.11823543207020 4.23710086912705 2.48307099876092
2.01177416943537 2.02121559195262 5.96065738380314
4.29741779322321 1.88670204539212 1.45000913559825
1.68039602027072 4.33903717702551 4.61618786976292
2.49349352371685 2.19884885302050 3.16101428628903
0.526431650916959 9.43871473698854 4.971491957054730E-002
3.21482131666244 4.70905524589177 6.564816555492807E-002
4.23405533898066 4.79399311091989 8.81249030891853
2.50707923208450 2.18761450602583 12.2941878220792
4.63325060039943 2.23380245587399 7.93896389384512
1.93316129066770 4.58294131893096 11.2718858295490
2.49574535140418 2.68135157209939 9.59363900029972
0.771754414093661 9.72220667425697 6.97973317012039
3.50152303043496 5.18142270654258 6.20539128947749
4.12570085618043 9.24654776047584 1.93611746897631
2.04053156402332 6.94954192254173 5.09916895199717
4.59503357051356 6.71366611069170 1.32407153874382
1.47936760122334 9.32331430031768 4.45549627203657
2.07719323450925 7.54811658699640 2.53048526172812
0.589005693083087 5.03635470800746 0.142792983565947
3.57898584689294 9.92708096208231 12.7009174361047
4.17226722913083 9.57557231354342 8.81248900289173
2.41161579930401 7.01228619851594 11.9982327955434
4.52667859467175 7.21282306270406 7.70858238508092
1.65061957356153 9.47608459437620 10.9361991662961
2.37732077138934 7.75482905938989 9.34445113654455
0.945301652360436 5.56691263459688 6.90133149568367
3.41644824503020 9.82519513158655 6.26295006927324
9.51218068498653 4.39786695295366 2.12804171564010
7.51437591233699 2.20604858803907 5.65028174493564
9.91157460375829 1.88911501403896 1.39005449586154
7.07685938168075 4.46377031088682 4.47560226775134
7.66995381494180 2.57155685906191 2.81814998701915
6.20595397454770 0.190840873316660 0.593955381984049
8.44765878401634 4.66212992271669 -0.195513980411147
9.77122258157240 4.80860889811929 8.86623482327118
7.46312588302103 2.46222357600641 12.0563097126790
9.77316194801961 2.30881621804362 8.07441384156650
6.95223116722499 4.72553386701806 11.2860126351291
7.71089137144363 2.87084217154127 9.46661264595478
5.97251056974652 10.0890195122093 6.95889840543450
8.59615738246801 5.05134309124182 6.54913531867953
9.09182716791996 9.23476129653082 1.92139007634776
7.01013898235774 6.96109651081617 5.46280624903852
9.12040218754669 6.85020042145455 1.18435486915362
6.54750016232218 9.36618175765613 4.49315495328691
7.08247317151786 7.49190989933555 2.67817406543375
5.98015363624118 4.74081538508589 0.387128815088599
8.74247558119555 10.2477531475551 12.6296599817673
9.47070552767179 9.68264084699983 8.91355047564874
7.39905669259746 7.15226684570006 12.1349904350213
9.65524047270661 7.26487673911005 7.81225058601811
6.83331322652451 9.54508783860457 11.1111843973762
7.66349021629906 7.79236138853221 9.39465566916934
6.01075687435205 5.15334279579878 7.01976477570715
8.56317722204554 10.0205311425274 6.20551946315357
5.27973904227018 2.18085556545512 4.21272985135896
5.11891371246358 2.61477778627829 10.6955954230074
4.75473097980743 7.36204279372390 3.95354719737634
5.01805895199798 7.56651807455672 10.6421555234095
10.1609154986874 2.41385006216636 4.15181541768206
10.3071135880942 2.89841960262911 10.8137142543773
9.85487017340353 7.36934873922692 3.94001433551097
10.2045472018631 7.44500549079801 10.7109409596410
9.94593845149475 1.31257025715768 4.26547814209120
4.86791383888837 2.13577877610498 5.30287147923521
10.3853605796380 1.67657927791166 10.6511695433416
4.77273970210528 2.67379463201020 11.7076988323967
10.0881653033118 6.20283634079449 3.88090051804237
4.13203393076398 7.56664463055865 4.83427938295016
9.94649152272908 6.38807900002671 10.5336210735811
4.65542552417041 8.14992229996133 11.4345880368923
5.55973902577283 1.11682939253192 3.96228840965788
9.61310893951176 2.85485222275296 5.07098763373412
5.08748137024828 1.48027263975588 10.5288600689157
9.78200228324720 3.20478565989816 11.8615539294595
4.85473094509646 6.27523090893472 3.95575039841380
9.13506612272163 7.56278682156159 4.71749771498133
4.64219641872706 6.57701378843850 10.9900295664631
9.77740436849787 7.70159516890685 11.5957497998138
==================================================
Total energy (eV)
--------------------------------------------------
-810.661249969486
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.674834536734278 0.326951674172626 0.974385812731334
-1.68395806727559 0.333441211711227 1.14760105488778
1.90077581236046 -1.01435462365057 1.16950362509573
-0.144329211185600 -0.483825167680315 3.13690154098077
0.565100581166814 0.559218873607290 1.48921972436970
0.732551896869892 0.278302188071527 -1.41304530492750
0.114492270804409 1.51322585647551 0.217652170741785
0.935721032343941 -0.381718526249630 0.295184009432628
1.61094948425330 -1.84674022212254 0.276217866821022
-0.937692694717848 0.579910934168331 0.573909793437091
-0.995385975701155 -1.111575887974853E-002 -0.522988671774435
4.065571046669991E-003 -1.24091017765182 0.141268255781235
-1.39424464061700 1.66614801677283 3.70061353544179
3.52385437260311 -0.615941213405608 -0.551398487417756
1.99928850521495 -0.262093257608866 0.465982335196186
-0.570797182074577 -0.219877979157478 1.90357121820331
-1.26787104229879 2.11107270841949 0.189981127195988
-1.446009329636249E-002 0.126556674366697 0.323882447476865
-2.60842161095542 -2.58096943382679 0.995751100891142
-2.16600932895172 0.178119662179698 2.10254784195537
-0.851676177370154 -0.572987593874047 0.183209168679152
0.419449346565508 0.313235280505359 0.382352852184357
4.493840698578211E-002 2.16785298265129 -0.285991290947473
-1.78329765545064 1.67120996527171 0.336286939572282
-0.440727062177548 -2.68741243301769 -0.296099710285111
0.317065074736033 0.870468136073339 0.538557146105519
-0.625754094520935 -1.09985990466038 0.467908163099541
-0.352894842802546 -0.323839843376402 0.591782616990419
0.684699199421450 2.58479674476623 -2.13869070989913
-0.590297948570297 -1.49883371343598 0.397184995164284
-0.332329253934060 -0.585646809241219 -1.56317044563143
-1.91365210522446 2.76345000292371 2.72593821402491
0.734442564927595 2.57187567220622 -1.72011146041644
0.305920248554874 0.908643117387023 -2.21089530472617
0.406451863925701 -0.986637042206795 -1.68858940509731
-0.449140691175938 -1.29380778863829 -1.02321952773530
-0.768769395136986 0.269881047656156 0.637616253825271
1.77165640620716 -0.493874323315040 -0.271933439780849
-1.02930951527204 -0.140555388087689 -0.871190402519024
-0.570658162753788 -1.85975800395056 -0.432426839284535
-1.37084612296382 0.472622418359738 -0.581637977544301
-0.376512448767289 0.741338770219673 0.900482422213578
0.456612520068083 0.614989024851803 1.08539745383180
0.628574036386589 0.233984939982831 -0.356706340936814
0.929944245502147 0.613911416077412 -0.725418279032825
0.633015553090500 -0.602256303978828 -9.156346277988707E-002
-0.716564822106833 -0.676863543258204 -1.117216610946183E-002
-8.658293855656879E-002 0.252984627069834 -0.586097150394602
-1.57938215230071 0.329988840499586 0.323930589557846
0.147837643975700 0.659191520838039 -0.485446255155658
1.63468556483791 0.140088721844044 0.157064852647581
-1.74248632862265 -5.003933467291725E-002 1.68935668849784
-1.21626743820997 0.685627855475574 0.771475007181922
6.078311022410202E-002 0.368397304474066 -0.901992884542729
-0.684293464105591 2.51009718986926 -1.90565044808594
-0.762233488793923 -1.25200954195176 0.221352830833626
-0.145765449436526 -0.638801747563375 1.25780427515823
0.397236523842507 -1.28514179694418 -1.24787745337093
-1.02110584732373 -1.68887443620824 0.330489863765112
-1.65390130533210 -0.869836257278017 -1.57376607692452
0.669363013452051 2.31400145258546 -0.390041777571355
0.306247402196550 -0.660309341218796 -0.161633453160478
-9.460626228122017E-002 -0.467346660818440 -0.609939571757142
-0.191116378747708 1.02325955546685 0.780580428370586
3.08751617058904 -0.261798364903237 -1.80570927954881
1.28047534964157 0.619092678475906 -1.06167840651030
0.953747187199905 0.264093225076216 -9.311844651857969E-002
-0.860217972172395 -2.38334271789490 1.90776315030911
1.63879481939806 -3.00524847828714 3.11359009597490
1.24207465885395 -1.03649439799659 -0.644554889750218
0.119080735032239 0.191914822890853 -1.11891689714764
1.46746814000196 0.669649159872924 -0.911565171826398
1.10497027838366 0.126203029420405 -0.769142205394526
0.710148011429418 0.438625452375326 3.275289976046345E-002
-0.185900537713880 0.899494415415673 -0.170140079427359
0.556183661574627 -0.428683437004804 -0.749749417345460
0.229573107731132 0.237130638282145 -0.602068389051557
1.14780895343306 1.24654804769258 0.573113882217904
2.73687481368864 0.439892012284198 0.297696529677841
-2.86035991047302 0.283185463691287 1.38694051663381
-1.00580313441171 0.641333174579908 0.933046720078643
-1.663030344173601E-002 0.514361634605217 -1.32998858898279
-2.375441336418912E-002 1.34035576109572 -1.36810557436461
-0.665405425344580 -0.116000688876013 1.40956531233646
-0.182860447788310 -2.04685077456436 -1.31076424529410
1.07220652497639 -0.696192395329864 -0.808348221845145
2.81600690736724 -1.05852941397599 -1.87466954969974
0.172775978337723 -0.597132983302529 0.514324147843464
-1.59264051101337 -0.606586443940408 -2.954786258208417E-002
-7.052939622863050E-002 -1.25197267072440 -1.70135972450199
-2.14296149031175 -0.604821034503146 0.595730919993634
-0.917370300227492 -1.90911449974109 -2.05290475469114
-0.635153035087150 0.193946332594916 1.18009746297297
-0.578336535898171 -2.77659322211375 2.21597688532102
0.490189756943740 -1.72111828121393 -2.19388829646616
1.34725719682159 -0.461311052808309 -3.53971968705504
0.575609572668937 0.737476734571606 -0.246730067786211
0.468733381105970 0.368240897512459 -1.80721293697900
-0.663005486299606 2.24004269319993 1.03428835058053
-0.728116262821212 0.679856017158362 0.650549053063719
-0.845655445423419 1.93764651310001 0.191160167128790
0.270067107382445 0.217554048288521 8.797142495808961E-002
0.731910848948464 -0.232990983573351 0.221599391496964
-0.596105790892786 1.47770307487844 1.25881084469961
-0.575663990205054 0.513034041160900 0.177091179455544
0.797286376291887 -0.259892099807298 -1.26748060992918
0.331522022283837 1.07758736902491 0.135145514219427
1.02218510085936 -0.963609917114508 -2.30064268134470
-0.318804669848841 -0.625919166130085 -9.791953795132209E-002
0.452183697525173 0.179294159595815 1.36244960682774
0.628240009926870 -1.243350456174858E-002 -0.477639524570043
-1.44419672711885 1.15596648465165 2.80053383066653
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.1661103979276 -14.3357171227812 -14.3701717723208
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.48812755904259 21.7198111834181 -9.91034953484586
**************************************************
Configuration num. 142
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.214625771321352E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3835844808834 0.166281755566403 -3.140311410746999E-004
-0.473395513262958 9.68156198535032 -0.496294127273276
0.333756284992528 0.543418846492828 13.3820483565862
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.71070573994028 0.273279857592968 1.05872063324040
2.28563503377200 0.449331373706610 6.36684266393338
4.05183181201086 2.63785511538378 2.82901972760376
1.54775717640060 2.62214332679628 4.50086081621152
4.87105304020294 0.624422799558913 7.86600511390229
2.45228238441266 0.679232316482587 12.7851090784031
4.09282912917673 3.13187863547540 9.27183565707683
1.74254437990041 3.02337765494378 11.0333079132777
4.43794789272027 5.04409665350005 1.02014481184842
1.99418149391817 5.48086202162041 5.67089579423747
3.82494815480202 7.73261256096586 2.47244149389484
1.27551036065353 7.81641151995117 3.96807750096942
4.52023333652206 5.53089060301134 7.43883840946811
2.16436114950604 5.60522728696264 12.6386381381215
3.98430426622916 7.94264928279354 9.10132757298238
1.57554017912141 7.84602765541387 10.7367221030051
9.90756252422993 0.270497664025027 1.01759190481033
7.51883084328359 0.658763020477395 6.21887947473109
9.28531072911426 2.73943011551597 2.50947268611050
6.92693187416923 2.80533342910677 4.27021287847559
10.0959027804094 0.628921451621588 7.89234569459405
7.64959832043780 0.948440772203730 12.7458866098670
9.38707505880846 3.13914838243519 9.43163202106368
6.77265690670546 3.19369106557307 10.9307035119791
9.44245227299593 5.23411791166635 0.877088625730568
7.21447537826946 5.28266155837412 5.83381146369891
8.73518555268299 7.72068857091321 2.53652874418323
6.45653898250137 7.74919392714948 4.13717809897884
9.80458481505722 5.60930669840829 7.49572401194581
7.27742612806726 5.62707890074905 12.5981820101389
9.17009367013780 7.96943738140788 9.15302783002605
6.79354894190954 7.94083353216768 10.7238715017261
4.20194251557080 4.28071789319916 2.40033839292313
1.99931652464643 1.95590586027408 5.87758842159522
4.30886086403028 1.85347646001104 1.39708083994107
1.63954471302403 4.26507309918483 4.68389875298051
2.48954223154583 2.39359577326443 3.23002656588557
0.562658443385266 9.28423915200940 0.114481025981532
3.13021731523479 4.57264592671237 6.955476367260799E-002
4.24970263069463 4.62813858179088 8.82606287260183
2.43834184815658 2.21941141365272 12.2531312040080
4.49811396219100 2.25091432918844 7.98898170430629
1.98249095946019 4.64639035287355 11.3702202072996
2.53634114034806 2.70185778094718 9.54407740562035
0.831941792913319 9.63181380330596 7.05843310372510
3.59204202002708 5.20938846917084 6.25199539235318
4.23945747428871 9.20063330474300 1.92195688111412
2.09501811417316 6.99868033930631 5.15699188104841
4.43214003255449 6.63434062557508 1.39600941369391
1.60918664816422 9.40382639429290 4.40684907886353
2.24309225757278 7.64044810923444 2.56593988544981
0.631359907916593 5.09687517482891 0.259345402084549
3.50047706013526 10.0061090112031 12.7960686128620
4.21114093417765 9.55368726837149 8.81837112201423
2.29593919090320 7.14855958029198 11.9627408438535
4.25511824948803 7.12794763132276 7.69180159428834
1.57934978422330 9.45010503242390 11.0329798733272
2.37994798530567 7.64517726921718 9.31040512418113
0.917861133273895 5.48479059348513 6.91749418697034
3.40813773721116 9.76112968332047 6.20277303577118
9.65668176091132 4.40539179309254 2.20640469949390
7.53617233939115 2.08951764679486 5.55130462411209
9.92731800330108 1.92640026689693 1.21414899944434
6.94637372922178 4.47897164773002 4.48679760654829
7.80378618959960 2.43355841318040 2.86211587398011
6.28488003647531 0.207595646126028 0.550878048662215
8.83318412314686 5.30711131052921 13.0497629392013
9.72660682301253 4.64078475611171 8.85845557140234
7.55865198685099 2.44774524041656 12.1605005514005
9.81882923037868 2.22040783551696 8.08302173543956
6.84897998516768 4.78519367917249 11.3119347039086
7.71694232528942 2.98270178531993 9.57873725381945
6.38685023390918 0.594819666715176 7.34508620593616
8.66469304056005 5.04742106352545 6.50032292052370
9.07032494065212 9.25757185278202 1.92875180196260
7.13103959949697 6.83457917574735 5.36984968363952
9.08223245235914 6.81770155024430 1.18135204580182
6.62328392830803 9.33304865933684 4.56036072497375
7.17994136178702 7.73782092934048 2.72718659259718
5.93699262016638 4.75703153113763 0.456285346192453
8.67179156530248 10.3208359449291 12.7572469637514
9.48497418022813 9.64255652960914 8.84636114916634
7.38364616796301 7.18046929102206 12.0866517407403
9.57438283074209 7.20536834752813 7.79706642643122
6.98704785966760 9.50843935821776 10.9875888327584
7.54607210892784 7.64047340685368 9.29335670529094
6.05114162106413 5.00464866261113 6.88471157831822
8.55632105449886 9.85845685201263 6.20036177136265
5.13369248846942 2.24654162693707 4.16240641325375
5.02126992388427 2.39819608488554 10.7460391303513
4.64627392676177 7.34106149209796 4.03998848051427
5.02207145148406 7.44359234335000 10.6135538294795
10.2330766310285 2.33249702835315 4.10073806014573
10.3769257132008 2.82355466683126 11.0290379712740
9.81355134287865 7.33795508896752 3.98456219960716
10.0306647416647 7.51941364302059 10.6705065352133
8.020379956039693E-002 1.08911313043675 4.24216306150644
4.68471523672288 2.47656172203450 5.14226765522768
10.2563671103421 1.70934776458757 11.4114194207187
4.36058069813135 2.71488917703655 11.5853238210313
9.73771334119063 6.27480731563077 4.06164715085131
3.96310910192048 7.69770874161234 5.00487092873305
10.2988960416126 6.41586587114198 10.9868589596704
4.46658948022714 8.04352565722479 11.3539143346143
5.18282339854511 1.11759277945767 4.23009274194059
9.82794067844685 2.78962021478908 4.95688724548190
5.40339535242843 1.23100034703867 11.0178011297979
9.86892725412789 3.60936231218237 11.6976724301629
4.60513018180785 6.26375426147710 4.46461371359050
9.39364495327269 7.92192389625270 4.87891333009743
4.70504426777733 6.39972247380608 11.0001042838564
9.66827845258810 8.19662227875944 11.3675376205852
==================================================
Total energy (eV)
--------------------------------------------------
-809.813455366955
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.301167700524365 2.61813789994310 -1.92531372243853
1.32295110123100 -0.991364846696816 -0.796949595919602
-1.09264350508562 2.00277425622307 -2.16351807580234
-0.864175271567095 2.05557708746730 -1.62731420597875
-0.373942382761129 1.85184365209918 0.242906892977572
-0.411589983961997 -0.848735847306799 1.35434564168725
-9.036937305907482E-002 -3.34901439005640 0.545645716287965
1.00296317819516 1.25100511100359 -1.79241858994518
-1.40402388936157 0.731814131227392 7.796710123033840E-002
1.32196254329479 -1.26464031803674 2.23387092921060
1.54549080736325 -1.84133197371822 -4.589000229853255E-002
1.00951374414493 0.315234597091292 -0.823059024618888
2.92028844910069 -0.619721747966509 1.48428746131613
0.816228790430851 1.49853679874545 -0.343662501574839
0.244791471209910 -0.565363532373712 0.214234085505299
-2.59171327217072 0.708897619001321 -1.77335043757522
1.15233409414508 0.920600893488073 0.851631392781932
0.830986735664086 -1.72865123011775 0.439836747649850
5.13332918185576 1.14798584825904 0.519115562821473
-1.49821535640220 1.02499076869180 -1.97638902853270
0.658035472394232 -6.982562271859234E-002 -0.605600709495331
0.549963752747214 -1.36705149672641 -1.75659254861645
2.226187797458677E-002 -0.241236937811363 -1.20880734051156
-0.623496279786493 -0.645918439573033 -0.582940185791585
2.79376617801321 2.41281331590590 -1.47067454650804
-2.736846898498191E-002 1.68793304186345 0.607860408251787
3.13778261031136 1.37078088162887 -2.99121742623322
-2.32673732172692 0.430520205187879 3.21913634540494
8.942090637469313E-002 -0.420162800750041 1.32236931341981
0.821209346838785 1.13571524831115 0.457283583652989
-0.153036183260899 1.29823928673900 -0.439279111640690
-0.829977022290593 -1.27308135508770 0.515918365405448
0.147244374051387 -2.00527480556585 1.25069943579183
0.649958174924263 0.451235630213163 1.68744359052236
0.466778407663901 -0.788560593308970 9.450561151073689E-002
1.161473473307233E-002 0.938995769760394 0.229305848206356
1.13968743739446 -0.787590271274435 -0.746588626116476
0.545530407316013 1.41765507860470 -1.16547670278257
2.16842904190926 0.818190057530361 0.228678340094751
0.506881373307348 2.87952767598819 -0.749196386736768
3.883628301930026E-002 -0.620107020740039 1.12389290511811
0.649597308784630 -1.74050834428083 -0.947750292142749
-0.275963953324447 -1.47590626373823 -1.12852946107783
-1.60532982905188 0.835400062939594 2.14517068215797
-1.28332629419253 1.02706848784786 -0.572449553835654
-3.88078427144202 -1.07840343634750 -2.67875438173606
-0.184636849373630 -1.07495478540143 1.73215012182125
-1.08940215747676 -8.199069376788974E-002 -0.789421094293338
-0.510684031394023 0.255197065601273 -0.800198760376895
-1.32339303313893 -1.73087549371738 -0.403176647238128
-3.30319279484623 -0.148360949663890 1.22058884565646
-2.51340897016408 -0.134857242401046 1.01576335022756
0.339609497405372 2.162853203375323E-002 0.409293456857978
0.186997703148001 -0.425277691227108 -0.809597696820065
0.780451129339947 -1.84990596041505 1.59851412663962
1.20595192816662 -0.347515836307494 0.623268942737974
0.276462245106019 0.292716344187063 -0.589912987723202
-0.124691891776001 -7.356217113945182E-002 0.828865917299042
0.811997273638890 -0.760636085974851 -0.717957341607602
-1.28724528762611 0.183734819967132 0.132865678656775
-1.54856858058294 -2.54947224374626 1.28501792566825
0.889259153800614 1.40519577816910 0.519083114450010
-0.584025245153531 4.604654687485624E-002 0.817025408514241
0.539042786437042 -2.58740453795647 -1.33179569876634
-3.77566670753307 0.185469647265985 1.16226570352920
-1.63558188343308 -0.293679886522997 0.470337736812853
-1.00333403893879 -1.00509224956193 -8.658559115446092E-003
0.153376949682182 1.13974358939012 -0.337332129130204
-1.117167834843064E-002 -0.127605471776751 0.235724527464317
0.178957049173422 0.128369805128067 0.805400326319787
-0.358853145738199 -0.655974567135696 -0.776326524749095
0.631591000163928 5.089192809061484E-002 0.506118890182500
0.373424381765565 -0.374585603396414 0.915536198801140
0.350823036605109 -0.373493734421914 -0.440561067492029
-8.590509225266708E-002 -0.569405195541414 0.678914405512877
-2.007388186530969E-002 1.31834197989763 -1.15355829592648
-0.172336315102372 -0.851793783541385 0.954724332422989
-2.751442053233290E-002 -0.780632418099419 -0.550043427171466
-1.15766868841353 -1.17616675039285 -0.635233677194969
0.133296053259926 -1.357857487704691E-002 -0.658351778660284
-5.190346732038294E-002 -0.695293488170692 -0.522894650916613
-1.28416948386672 -2.42176933193896 1.12811877055097
-0.502906089818876 -2.830738194114808E-002 -0.247385816523644
2.677579011623204E-002 -0.815286913779027 -0.337552435863367
-0.201474429546730 2.36264293768953 1.24362240142097
0.287511118082834 0.238780296760261 0.563371682371803
-2.09561102700792 0.586574347136568 1.89407324414178
0.242169336009376 0.262246124434407 0.775391716963294
1.78322598090334 -1.51423976187190 1.30056290806177
2.50289896694526 -4.225291234372332E-002 1.27891995290958
-0.594103860527570 -0.582594604787559 3.61097349266302
-1.73906407110218 -0.628536307456919 -0.188220981672075
1.36684865242996 -0.591096262130705 -1.64389963488740
-2.29411346204681 -0.825772567899382 -0.213822575045623
0.801742384720598 2.77710400304642 0.129433152919075
4.42910555153187 -2.43587760159847 -1.14534086222349
-1.19153631185598 -1.898551575892335E-002 -1.349351729811291E-002
-6.393404710965886E-003 0.460456999204956 -3.884587474733847E-002
-0.175114763166076 2.20472996930259 -0.683398371248581
0.826141513523469 -0.117508222504863 0.110947672613961
0.262394646746577 -1.04421101799381 0.617312557409974
2.13729926596357 0.168641425090881 -2.30580517961230
-1.68587370409763 1.81094344602677 -0.483702561153364
0.271606745150412 0.364494907302428 0.298161628557159
4.990708906298236E-002 0.707929845610010 -0.269475920933032
-1.43879957311834 0.181357389462856 1.45751810215491
-1.61834385593351 2.85320603705774 -1.47224483678982
0.647242086009592 -1.27075058964352 -0.219061794780675
-2.158283672001010E-002 0.930095758340599 -1.63524125865840
0.383198045706098 -1.01528983620376 -0.739765480795590
0.854073772059430 1.18483709829922 -0.986287757254974
-0.810177067581504 0.833739834413707 2.28105920848651
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.0828223638760 -26.5907730684274 2.98482462949105
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.16698337145343 21.9430327087030 0.173939931463649
**************************************************
Configuration num. 143
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.170654683671156E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3902075968666 0.115828749870317 2.575497499439827E-002
-0.472616975292470 9.66734706443267 -0.492458791172541
0.333789319255445 0.543472632569236 13.3833728742767
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.72241267014838 0.388764174127840 1.11576657457157
2.29507183220357 0.417039098498739 6.27799256667536
4.10006731067831 2.76084421146209 2.79575695570909
1.53981435492560 2.74918108763658 4.45519763823182
4.80914966289102 0.675971531632772 7.88850991568211
2.42670266613589 0.670737291271153 12.8850669633858
4.04603937838472 3.04638659610794 9.29122441668117
1.78307084951202 3.04254178718464 11.0060316291911
4.42090280015826 5.00494501045708 1.07275967666566
2.07851501996293 5.45007373992377 5.75968402318828
3.81276882192263 7.64220065770157 2.55954093540670
1.33423189869699 7.76484186321989 4.01232432759942
4.54783472876693 5.51601832375705 7.48358976047191
2.22057765193063 5.70244407385693 12.6744263010662
4.01643034658123 7.94773813482533 9.15676756887350
1.41785104723595 7.86351567472614 10.6392891631251
9.95752535114110 0.244072088981140 1.12037869527641
7.65398753846931 0.453436445855843 6.26220905608720
9.38165421521000 2.66764390052065 2.58501825156316
6.84281781708807 2.70577871810279 4.29573719448612
10.1234994804308 0.524278435566644 7.85246657913717
7.67342232524483 0.900080681526503 12.7661396850709
9.43405099283063 3.07821239637294 9.43496753960286
6.82551845020323 3.17169148231406 11.0176399292670
9.50989458672575 5.17105950731247 0.833191893451249
7.22735615404886 5.27510996086043 5.84244090913989
8.82369899436709 7.65468514826607 2.44549032216245
6.39909000276158 7.58920088287531 4.20626457268522
9.95074127512505 5.48348295003705 7.47082342161206
7.24575181454492 5.58024662307814 12.6477998417222
9.14045883174321 7.89156570298176 9.13318279903779
6.71056666593385 7.87533807472344 10.7045386154977
4.33426264614469 4.33324170689560 2.47220239545129
1.98258877833755 1.99644363289948 5.89656226116668
4.43300490033573 1.88266065440315 1.47374470399774
1.62467436348187 4.31263103602859 4.66545662934657
2.55213188737150 2.45907569588175 3.23088090727344
0.572920890421155 9.38336300086456 0.131728910726766
3.27106387690248 4.51897061091999 -7.235602148509087E-003
4.26675649750942 4.71313586592091 8.90360552393937
2.42252733788378 2.21038359197451 12.3590832660216
4.53970569843169 2.21023651761905 7.94230087945721
2.05582896940497 4.61218058104316 11.3007721788668
2.40785036008340 2.74623321722338 9.50841506701703
0.767174558300974 9.70285773378125 6.97303450898132
3.55465651698967 5.02980592309171 6.29140361036226
4.47092148033295 9.02991566216409 1.90960222133957
2.06004653854697 6.89588117704451 5.11864840146739
4.29869782210566 6.59358703020098 1.44835470045385
1.52872667087467 9.32794286003698 4.34683204847550
2.04751056985050 7.65697687736591 2.55772490820391
0.585427120837686 5.12316926534413 0.336212384006422
3.09849787928111 9.46897576988898 -0.383962700988668
4.16615689694568 9.54770943464336 8.79827811074363
2.24479013908292 7.09790602901964 11.9715318256102
4.31723565705148 7.10770918998631 7.82975952406600
1.61810765326343 9.48449917268369 11.0303712985007
2.38917886725582 7.64150558710245 9.38742571169590
0.984599949018344 5.39620992966749 6.88289230199791
3.32772940299585 9.79766111233481 6.18911264949393
9.56943948366833 4.29461555989287 2.36012071041424
7.57368950243783 2.01692956919060 5.62579553625558
9.89322203642811 1.93445418453566 1.18689078172613
6.96664094548586 4.36467551302376 4.41506664701998
7.74248005935898 2.44248347005162 2.88738190145718
6.19267215735735 0.157543090723886 0.517896503243081
8.85073318475073 5.18686328800826 13.0217049150795
9.76962870330966 4.61955148968617 8.80902849974775
7.59663283337455 2.41864953818075 12.2826336175559
9.84023096796518 2.08810324632260 8.14417957102087
6.76548535626826 4.80829842353388 11.2843681477045
7.79912612998332 3.02561154894609 9.71207640912817
6.35034122554327 0.543866708814648 7.33041925242554
8.71498309170587 4.92443042812080 6.44072409079357
9.17391801296066 9.20544618685335 1.97775944469208
7.25780535986111 6.77003691417896 5.26024822565098
8.89125018567179 6.57533442724707 1.23443115610462
6.62130429741485 9.21608862852198 4.63021179803053
7.19243501258569 7.59548310670026 2.79155979650427
5.88971812037533 4.81575801672280 0.452813951620743
8.32629606329173 9.64439860159191 -0.430923157629264
9.39856433361553 9.48063749820669 8.82331819618201
7.46809262645161 7.07062102853843 11.9900696656832
9.59354192004146 7.13508648529191 7.81164991288663
7.08539506688312 9.45927524571738 11.0417602761362
7.49458803292664 7.44474883324559 9.29270505584243
5.99747231878178 5.16797792868097 6.87780438359456
8.59111394268456 9.69018765577061 6.28823612685881
5.15589427534547 2.22225315855294 4.17472002025009
5.09605410060330 2.55206871273324 10.8430533711620
4.59471277381367 7.42061365871681 4.16776680926864
4.99577195905801 7.46537324143148 10.6090746346217
10.1855608539569 2.14113019161412 4.16428716379687
10.3057305559323 2.79399356483707 10.9737429232996
9.90382330910876 7.47272366757961 3.89584506235087
10.0992751359453 7.49137209844457 10.6454708385405
10.3732750445297 0.998307232228681 4.06680344280621
4.61640075677279 2.70162929336425 4.96481924903089
10.0719508324062 1.76879958927041 11.4734312362829
4.44319034898945 2.66015435826580 11.7440742875683
9.93589266797312 6.56551580631670 4.27863182335526
4.31251368248108 8.09653379127762 5.05650784341254
9.95939519080864 6.32519020284585 10.7510618667098
4.40354486299622 7.78709598121903 11.5540826220289
4.85954416827331 1.14118063167455 4.30192935956986
9.58206624396843 2.48437044768573 4.89473744455159
4.96023120382493 1.47186972555265 10.3373870574961
10.1304385092934 3.45724931483282 11.8256342242782
4.24851952636642 6.40547926245225 4.47553892173772
9.49098601461650 8.12619531306739 4.71282540440201
5.14673183998820 6.31032513263759 10.5185075339302
9.56639551955517 8.08302960017122 11.3654488838112
==================================================
Total energy (eV)
--------------------------------------------------
-809.864384036689
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.739363252705790 -3.89052704902222 0.334432705401139
-1.62828770692201 1.35550140959876 -1.52354422511836
-0.143431878730979 -0.871417387656916 0.905080855714076
-1.34540300278157 -2.47438599088642 0.543406626092032
2.45843673019607 -2.45600076898529 -2.58293409802329
1.14349116414304 -0.153015664621883 -1.54651696572922
0.526556427505572 2.44336896485205 0.191640027157539
-1.43208963350757 -1.07941951469986 1.15013066786762
-0.529327109656336 2.75095939972836 -1.83495273579853
0.686216452700826 -2.11757245144969 -1.09531825530960
-1.36386307654715 2.42842640499053 -1.72537899117419
-2.12910291690174 0.885848630779016 -2.76088844604930
-2.609029252694049E-003 -0.377654636491737 1.11205618103988
-0.467449170670743 -3.65521480007109 -0.638675112623108
-1.57535231568494 0.116366348798788 0.751989460464873
1.99091085702683 1.12480818994040 2.46962022589170
-0.144486143137227 2.85300135718705 -1.67772470618300
-4.60139883942683 3.33250677256794 -8.222759583302375E-002
-0.931349783511305 1.17670106612352 9.354359390330290E-002
2.79896242736663 0.321136126239566 -0.451907843886112
3.968148810027274E-002 0.541998911183106 2.93153117702191
0.358987528276073 -2.19423119698543 0.839622666510288
-0.731477910600517 0.962793960901052 -1.69536861148471
0.159261134854002 0.179595923132734 -0.322359689599293
-2.28742926558780 -2.24073255551230 2.74402092976349
0.893294316770164 -1.37005449300706 -1.60183570914130
-1.43200146581458 0.398752316277664 0.389039354749342
0.603736437880669 3.08080762721679 -1.15602133950151
-5.37351733098534 1.49349524753772 0.937401319871274
2.70344356532331 1.04550587895710 -1.83197696788876
-1.37486526038730 0.203056656239714 0.307953765456110
2.51687149077957 0.529610422011122 1.12915758996228
-0.450871963616057 -1.57762911221695 1.88052037317587
0.493898908316596 0.185669802249116 -0.421673591589942
-0.462687612108786 1.89648781157083 -7.684927818891245E-002
0.136406342744740 2.37514818287627 0.552336121149650
0.380321580134641 -0.345966655588649 -0.757107500532801
-0.521211818182517 -0.165022640407393 0.519214848608051
-0.715122199996200 1.23657425774797 0.124364930002437
-6.377259494871192E-002 -1.30816052908766 -0.611042000216321
-0.563445320320824 0.874910562465024 -0.990596479408918
-1.02517436609512 2.86444210387565 1.63143653980650
-7.196520453764343E-002 1.48180264418375 1.98422850245696
1.65987286376904 -0.123353640188419 0.274286274956604
1.12996269353974 -0.284937537823081 -0.822738343108222
-0.655575338593838 0.342145029780799 -6.665544535858284E-002
-1.89056945072590 0.543024049561659 0.628916001129951
0.465036528728562 -0.109944737521447 0.940585703576835
-0.256705879748884 -1.26490325526756 -0.905332726636687
0.187054214147538 0.961926812402899 1.64453451820249
3.00045558144372 -0.791782405855954 -0.291159873945633
4.08233870495358 -0.210178709251494 -1.93516501008031
0.125499199761416 0.172175327640043 -7.419327511634585E-002
-0.144974465560325 -7.610504693299057E-002 -0.155542733837423
-0.387249214249514 1.97052369308346 -1.13251493941781
0.884309992907349 -1.12314324416614 -1.47969563200905
-0.115601348815299 -0.896453600930420 7.066309582059616E-002
0.623222469308034 -0.171806124362757 -0.763879358048472
1.43745742450431 -0.334916102094758 0.423704615713044
1.13102178897029 -0.433613283184067 1.14889046987645
-0.132576445658602 0.613876368685950 -2.45246895303600
0.407005420670558 -0.401981880197020 -9.050697435573841E-002
8.101344781628408E-002 -0.888105899754422 1.38847130754368
-4.081891809476958E-002 0.158731778231542 2.33943008996354
-0.105310463192152 -0.525869886005326 0.465633071403626
0.863244143327974 0.285198397914991 -1.41469731876033
-1.12654372166054 -0.519279883669964 0.466187471753501
0.192869986976678 -1.11861760651721 1.09931127034906
-0.309828296046249 1.03031656150152 -0.811338039339403
-0.151740858293402 0.957934452577969 0.703428654834466
-8.485693109389868E-002 -1.41857050199119 0.707871172687986
0.190495570676944 -0.404742937280783 -0.506966178567549
0.569781942589643 -0.685283827119039 0.724633343967784
0.736526672666596 0.610565356458844 0.490057258714278
-0.542083344334938 -1.38094651619121 1.67521511764324
0.310884465814932 -6.395634814871204E-002 1.10473542046653
0.305723507636728 1.63232313028704 0.263040965063168
-0.352456834196344 -2.29042301453578 -1.37770354708276
0.831459048977791 -0.528265179456865 -0.485303860133148
0.174714754785553 -0.366506601215734 0.262245609608196
-1.11913565193516 -0.401498997596039 -1.42000958976627
-0.488209672443721 -0.161606152369563 -0.161383852918288
-1.30778661448150 0.606381804620057 1.330411259616045E-002
1.03003782964661 -2.83632554311129 -1.60868530366699
-0.519285379202125 0.540475084962132 9.452973781735549E-002
0.858395139092906 1.07373446832505 0.883229182305311
0.468744669611096 -0.179727330425980 0.511328986036580
0.762836958095469 -0.794828246766068 -0.326535944604896
-1.83879743397961 -1.47316934186823 -0.529941975528875
-1.51201473741624 -1.28904928928040 -2.63626272288627
-0.447470788706706 -0.762600873320274 1.95772465052872
-1.38127613261152 -1.18556134314350 0.844218801546485
4.25139239330257 -1.69451549239210 -3.52030131230796
1.93520598049013 -1.51205110316628 1.72645790181656
0.907213148283542 4.21948017901035 -0.304958981743650
-0.683470376775704 -2.56696039191686 -1.09570750163636
-0.601962376740111 1.71258516846892 0.666489526316193
-0.249682977997097 0.626032651254319 1.26033593292209
0.483723078844073 1.29581779875974 -1.21118845294589
0.588557389664949 -0.190108628747149 -0.458305162949292
-0.554744187575818 -4.91219534578435 1.80821511341030
-2.099121570572209E-002 -0.653687280843326 -1.40724587842953
0.208110919116840 2.08250370834069 0.257668069258667
0.985056543287853 -0.714677438792773 -1.22806133957365
0.782494811638135 0.631652706082556 -0.146457904632460
-2.13412350125576 0.631084262702941 2.89224869929138
0.840785433153967 1.32718085972271 2.13529601945793
-0.991348094878515 0.499186980716380 -0.111064656836172
0.572089732294031 0.327405722491503 -8.641012717176484E-002
-4.243319723211181E-002 -0.397401831062265 -0.523081184163259
-0.834134368484579 1.42997243498484 0.399986097600161
-0.278161822838299 4.143598509634876E-002 1.15685449691851
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.7383949958567 -2.82534767558530 -3.46861970958933
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.37083047089924 10.7207504144331 -18.5341550566122
**************************************************
Configuration num. 144
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.170654683671156E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3917854477020 0.111680941047552 2.790313725792071E-002
-0.472496119504324 9.66507923490555 -0.491971621657332
0.333781180982173 0.543459381909182 13.3830465680127
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.72431959628062 0.383994809177567 1.13292929880819
2.29837982473092 0.415533466283628 6.27233849201097
4.11099204100952 2.76519721197731 2.81071509094558
1.54102461088892 2.75809411299592 4.45098943422269
4.81163268894770 0.666299905847281 7.89033146424581
2.43159550367911 0.685432635178566 12.8832754470679
4.05319543818247 3.05208097056588 9.30856132041103
1.77732281283840 3.04880372812617 10.9987618782785
4.43358483703168 5.00489399073162 1.07037972630782
2.09852634203104 5.43902409345305 5.76580331128478
3.79972954719039 7.64032950171475 2.55676658223859
1.32940393419368 7.76329775929455 4.01056814157767
4.55033693557965 5.50077637558673 7.46394421828417
2.22488331333801 5.71131876206758 12.6733818561622
4.01668291903659 7.95688142552107 9.15179235202610
1.42711989687158 7.86974636272453 10.6391363910761
9.95260950759773 0.248377217172253 1.12544179905706
7.65335082732581 0.433954754232476 6.25801907050037
9.38161428611763 2.66839927645946 2.58958537837556
6.84555432805287 2.70277992118498 4.30407277034461
10.1194051027467 0.520354059017275 7.86480340552549
7.67029019294359 0.895915562696824 12.7709616090367
9.44095017434037 3.07415915261128 9.42362232575176
6.83052526655135 3.17035484947047 11.0175601741048
9.51712612241405 5.16312818068207 0.831301306691617
7.22986042113881 5.28011449168609 5.85134100314994
8.83475079238855 7.66044562424459 2.43977012302628
6.41410568017769 7.58883931758680 4.22034232368732
9.94946580726058 5.46216138548853 7.46324958793783
7.25133630294827 5.57568365112613 12.6437887597877
9.14121650511054 7.87750748100270 9.13141154856775
6.71198534933603 7.86237312834474 10.7127875132497
4.34999677125315 4.34813299226843 2.46891156305073
1.97092351226722 2.01252396621386 5.89312010103165
4.43431473411060 1.88200589424764 1.46701950443258
1.62475031019520 4.32148460392948 4.65844469937589
2.54369983043201 2.47827293541246 3.21051624364031
0.578903503202083 9.40449035400369 0.135035449141690
3.26807805422325 4.53561199969774 -1.054801570096396E-002
4.26755803425138 4.70459708480533 8.90965205903801
2.42491713405137 2.21040356133908 12.3760401163502
4.54983969024283 2.21949820049062 7.94923590677828
2.05338427351382 4.61667486342174 11.3125201186121
2.40977398465144 2.74581789660933 9.51060543133961
0.777979739659919 9.70130688020219 6.95625668874792
3.56729741483792 5.01842561234392 6.31237858349357
4.48204676547583 9.01372986670062 1.91542115115019
2.05970555312715 6.87721766816572 5.12124749227712
4.30231403555261 6.58306468144781 1.44508711170994
1.51694605438838 9.31202640702531 4.35626901356297
2.04703737826223 7.64059568177771 2.56004512243382
0.577436784086468 5.12341852086834 0.319942127738525
3.09447194683911 9.48075691251949 -0.374875726173511
4.16162547975233 9.55457270423371 8.78941936437828
2.22829756759376 7.08451982232256 11.9716276548837
4.32553117935015 7.08504697902947 7.83476028095222
1.62732391091577 9.49694777011105 11.0465883993744
2.37734670099596 7.63640075315731 9.39894335906319
0.993094375450951 5.38675681496666 6.89220347722011
3.32463002579372 9.80104212766818 6.17927087884383
9.55094696978326 4.28257150555536 2.35921143545729
7.56948984857936 2.00929544885896 5.62613552718127
9.88556018976209 1.92893732072768 1.21055071990952
6.97295157796363 4.36182513582939 4.41568918727126
7.75904878082777 2.43096298204568 2.87341671227474
6.19170108510449 0.155275645933959 0.507230096719236
8.85225307872128 5.16156166368183 13.0233114723230
9.76689199665589 4.61733769236614 8.82220897434336
7.59278686085066 2.42975741498759 12.2828470234119
9.84458928342330 2.06647296237030 8.14895734393325
6.76526737816580 4.80652396706836 11.2904892333763
7.81342603042792 3.01681850832444 9.72077546317838
6.35669632725816 0.525798723568499 7.33312813351630
8.73458649649685 4.91965319214698 6.43642074414643
9.19746271349430 9.21169379672479 1.98338040162052
7.26590081970296 6.74783387627256 5.26571244474619
8.87945693158023 6.56123186529850 1.22704977743474
6.62355453249537 9.19885359942397 4.63420632109554
7.19109752234352 7.57528787848143 2.80641829524268
5.89207706346550 4.82676352319081 0.448051533628824
8.34690158360502 9.63545459293236 -0.415330309812715
9.39249286455507 9.48653911553284 8.82231391898960
7.48601138433958 7.05600282194369 11.9877152958868
9.60717291267768 7.12173730116251 7.82239094412467
7.08276569892104 9.44201260789796 11.0420056160443
7.49557923295631 7.44673249967378 9.29370633807592
6.00812322574621 5.17333089631647 6.88279623424034
8.58856697931294 9.66837781602349 6.28185532974681
5.13160972578928 2.23804927150846 4.16623328636692
5.10926016124795 2.59063010983156 10.8328428698664
4.57410130059815 7.41874822309206 4.17998707118540
5.00545593934273 7.48293153987731 10.6234718261634
10.1712156024951 2.11992913749892 4.16607827300605
10.2990313652736 2.78971786241331 10.9659672281881
9.92336047422369 7.49635410824024 3.88125732703455
10.0846790414156 7.47313249302278 10.6247958426347
10.4567297569803 0.999476779953001 4.09800846370518
4.63718296791567 2.69271877539576 5.02366083347197
10.1683821314370 1.73394827053834 11.4060815348455
4.46858131835927 2.64157600378093 11.7563571756874
9.93845751339059 6.49186256348405 4.28507768850795
4.25607815760382 8.05906680659808 5.04282015941127
10.0487648506689 6.38501828398058 10.7292638508238
4.38426332786319 7.70506208307951 11.5827028820374
4.88525795961501 1.06369080895102 4.28596135698683
9.55008840034971 2.48336011903334 4.93592592324105
4.95948990831092 1.43805382047838 10.2786826609163
10.0169631643629 3.46808028742155 11.7729615137584
4.24998997919727 6.42409913982802 4.55568990513795
9.54533592098479 8.10560430267294 4.72906393571315
5.10987802528326 6.32066870315428 10.5147418887051
9.57877500857962 8.05646448322658 11.3004898897945
==================================================
Total energy (eV)
--------------------------------------------------
-809.818761468614
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.686755476197654 -3.68032467688980 -0.173925490987226
-1.95582222705672 2.05954546641831 -1.75226697507116
-0.873898009833812 -0.431040087848829 -0.118609127562933
-1.88153545116446 -2.69687459439156 0.415979088277609
2.34041866149297 -1.30346913869686 -3.33963735006285
0.969113000868371 -0.404502506759864 -0.820606058762989
0.506057833337535 2.31752816167010 -0.195637728466883
-1.32150085119257 -0.802468209439190 1.67533136439846
-0.876953977250686 2.66307640817813 -2.05593099817658
-5.057823195259718E-002 -2.20546428905140 -1.04273436723067
-1.07161553443596 1.51681248608210 -1.54004045895597
-1.64598186639247 0.226543786414977 -2.36506510717008
0.465307306713447 -0.235124995388540 2.62567154627073
-0.617314460092034 -4.47707644463545 -0.217199277521996
-1.58858172291378 -0.481570240109369 0.899950227477738
0.867034523154901 1.30692817815545 2.91788013716703
0.824001171015254 3.22630605728791 -1.51272179941376
-4.33328919482474 3.88410897329032 0.228094505186253
-0.941497787570175 0.556694232136279 0.592400483990300
2.87364550959649 0.186100561057085 -1.31898346553286
0.526802490991926 -0.150486749402376 1.83303757167530
1.05526829852340 -1.96321856228529 0.494751006108987
-0.722856471332445 0.760679678458927 -1.63248989405843
0.359474059004487 0.462109479591264 -0.417925927088275
-2.81732392830841 -2.45089655712544 2.82643182374871
1.28739020495327 -2.30139835518075 -1.70952725905377
-1.70794178806420 0.205358748942363 0.195695017409322
-0.264947897549954 2.61484988481137 -1.15182680552853
-4.81957799177448 1.74337063552271 1.21355390157170
2.86984801481423 0.842303267213667 -1.53136065081554
-1.45640947996490 0.614182549428522 3.265734591809264E-002
2.91701119245095 0.499309121783169 1.12378124075907
-0.487297840441192 -2.23619804240597 2.27622563793795
0.824724641079968 -0.384247402216427 -0.242405498884753
-0.416020179658648 2.10375000323992 0.451837857694706
0.324919934771028 2.51331172630094 0.698963610539821
0.584592234266322 -0.333862331412234 -0.697723910794681
-0.684763188156488 -0.203696026952506 0.565202741167924
-0.461225087506532 1.16464147117272 0.265793010823238
3.200176718241227E-002 -0.975244457237443 -0.964960815573891
-0.707632453393308 1.65061148109373 -1.62979574930381
-0.898918894758037 2.12115348058607 1.63855397011564
-7.106348237077750E-002 1.28522789240061 1.77476471167519
1.67317232643032 -0.164375156096519 0.329327026068235
0.210089714538308 -0.257218116471999 -0.253458802215861
-1.26451695885945 2.091721843516335E-002 -0.935059489404009
-1.80631916437653 0.739609528167024 0.558750833395076
0.305951731002399 0.395491186070969 0.595372448314148
-0.421884064576665 -0.525144576381763 -0.622738889598812
0.365878989482709 1.29094610884563 1.53242274945878
2.98759122197298 -0.636068323582722 -0.420369614078801
4.38650368094586 -0.163543070295758 -1.91047606785433
0.477669421705349 4.273455443153922E-002 0.110303486912738
-0.255362848124257 -0.484263947385897 0.280646618652542
-0.335829146500636 2.90498928779160 -1.56788802431838
0.702230135594829 -0.589304821026441 -1.13325314012634
-0.209534487935334 -1.42611869655829 -0.464225736176367
1.52774786860700 -0.102036005128894 -1.42128563046932
1.58013855089769 -0.381943102378557 0.309748093581816
1.63054717274332 -0.452898471359766 1.39424697180244
0.112847014875040 1.18382596994030 -2.55029893983193
0.301968212466094 -0.633860218239060 0.113081764962335
0.251567385716564 -0.895355887137562 0.876674421237109
-3.777604117458434E-002 0.229106701352091 2.54937070874334
-1.07861404694431 -0.394926628754066 1.04179822484202
0.480785343236810 0.208268520497836 -0.990059818285358
-1.09287364418995 -0.388473384129704 0.487924701599822
0.216763766006524 -1.04284413773135 0.804471701986755
-0.178187366801074 0.304049847910254 -0.463281399624401
-0.267604764357821 1.64105742159539 0.659511479860344
-0.115348209886495 -1.52449373295553 0.470920772806970
6.431994962805987E-002 -0.369401338064210 -0.572285235976637
0.368312479184217 -0.703770417940040 0.766709824165664
0.232684870135208 0.533170690251997 0.298132145915657
-0.782250718986503 -1.83117278178340 2.00452807721448
0.295205836351525 0.819427771191953 0.821937160245501
0.322320437506918 1.99654636982521 0.596236010710548
-0.448042959534037 -2.21040842131137 -1.56011265805110
1.27558844332854 -0.398277988908062 -0.791978628525105
0.389243186942736 -0.427961835537509 0.138027629588847
-2.40387774683689 -0.463195539181067 -2.31551616262465
-0.537398897486074 -0.820807591846245 0.257145856143820
-1.32247462898208 0.859300479571770 -0.101984653277296
0.982155607200238 -2.92990425185623 -1.89438416507074
-0.371089252683314 0.981767247214008 0.402339943026353
0.717169323911112 0.999216179477196 0.880976806218323
0.444067038978583 -0.281982684198451 0.593503746962996
1.18092468193391 -0.644670919170078 8.861195528785874E-002
-1.07557034299907 -2.93049103689939 0.847778658534098
-2.00637004466063 -2.56835917179158 -2.60774527616615
0.278494955060483 -1.03740281384906 1.50685431641084
-2.28555961351923 -1.73480021138157 0.679454720769519
3.73271802840271 -0.441658807115920 -2.00752498899693
2.21559808313294 -1.34680661809201 1.37036791029948
0.808696090592286 -0.363985986502416 1.27637118433456
1.59252969355746 -1.27496082422028 -2.19876871947807
-0.961938113361731 1.57628706716583 0.545253136918568
-9.346720868071137E-002 0.190435413429145 0.618626094561145
3.157328760306413E-002 1.24332473678903 -0.853932647729844
0.645552362303043 -0.134275643304329 -0.640651391307291
-0.544002784324353 -0.865301606753973 7.036505201453276E-002
1.136588058662531E-002 4.068569995427882E-002 -0.875309811424063
-0.342988867326233 -4.841534740632516E-002 0.527631331909200
1.12338723138105 -0.279454208098836 -1.38528465486561
0.853387793976605 2.33890118273066 -0.268130618333252
-0.750302285763391 -0.131027664801683 1.36267686371682
0.949297868530949 2.27300197738260 2.53728920740749
-0.668273820828487 0.218708464676443 9.288609310033363E-002
0.503387922451565 0.116186489426541 -0.437859618252191
-0.355994777382326 -9.001330904314160E-002 -0.314354131691096
-0.584710687755227 1.46953139615954 0.262032805714900
-1.24001353645252 1.00626834867227 2.61595029382771
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.1700988056732 -1.42572848271665 1.46902766225448
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.35905790828812 10.0553858061603 -16.0250011503588
**************************************************
Configuration num. 145
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.055979455195230E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3996242567900 6.264861407483316E-002 5.336193670905415E-002
-0.471952145960344 9.65004948205309 -0.498306808169051
0.333849001642169 0.543569806870393 13.3857658556859
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.74283455773824 0.216818390375605 1.15722733803247
2.31168542862044 0.479812494279621 6.21969748219518
4.13990171249696 2.76212387851794 2.88415364898557
1.50196333538630 2.79516868422872 4.47614159751623
4.91247410989612 0.681351099030222 7.85132261785631
2.46206027690268 0.798601714132590 12.9145727982894
4.11227485942321 3.13355156320768 9.40280675935412
1.74067995358726 3.08627931024703 10.9892812160260
4.45293633482458 5.12287181458990 1.03212905412919
2.07341902729457 5.41946966902550 5.88426963982074
3.76723398059620 7.64145792766703 2.48934765804963
1.26923544813533 7.67842065433149 3.94966811782686
4.55216845506137 5.42772223459423 7.58457735827502
2.25409707091169 5.62198830359871 12.6336614427589
4.02341866843622 7.95914394234154 9.21504404730440
1.45479885415154 7.93784556423162 10.7379672476074
9.97745313054650 0.297207204635689 1.14317321639803
7.55281932425864 0.435200672463905 6.22742732848563
9.34003330853840 2.62897371468181 2.70893150177655
6.92885199713367 2.71206836887953 4.25692298768421
10.1313088472183 0.412173814183259 7.93973802748205
7.71483464842735 0.792542821677590 12.7509336513343
9.45532241424209 3.03293631752777 9.36350676120011
6.92381830679260 3.08879185667141 10.9943156303554
9.46342361967156 5.00971690818940 0.844218124214884
7.32803208134699 5.17115205423330 5.85994276399646
8.86224193287963 7.65870000567249 2.47777636329465
6.41791386683256 7.53168484292091 4.24830333478028
9.85993970738749 5.37852271767197 7.60427663405952
7.38800526774834 5.52176846833538 12.5520164804696
9.14911350986982 7.80918635877202 9.05172561669204
6.84372227801852 7.81492820642041 10.7703726687464
4.48940733072506 4.29005986607010 2.49103288011312
2.01874692884626 2.02164157447766 5.85311333030166
4.48919002722425 1.79963773809585 1.64658449728750
1.59825904149986 4.39705815594284 4.62798835686724
2.49827754002312 2.59119550046570 3.18064532800616
0.569217081875281 9.49808733533754 0.118777496049469
3.31485432878902 4.82590347493689 -6.610717561360512E-002
4.23752989747754 4.63388236051988 8.93377893143351
2.34378839531029 2.34689731029312 12.3010898249712
4.54818237325126 2.23956411692305 8.06030593693880
1.97046931060327 4.58466892098347 11.4891013912665
2.54105201236471 2.76059458177589 9.65176670414761
0.696792416519824 9.65940778516502 6.87967193800729
3.52829206297726 4.90588665299441 6.34776301227858
4.45962193974499 9.05337766617273 2.02956258414590
2.06741372837079 6.86376111219035 5.15708364780978
4.20214196636090 6.70144138960653 1.31700009948579
1.32987557448393 9.23366025905136 4.39860374161000
2.18761797550668 7.51148149493584 2.58936208747947
0.571098130355007 5.02325899358908 0.178169257429899
3.08984504934234 9.39776473938498 -0.316363453583850
4.13445015277082 9.54586942918529 8.80168571817485
2.22638239005134 7.16825336394496 11.9528646497350
4.51028522964912 7.02432350475516 7.82323263877345
1.63743407506401 9.54076419172956 11.1077501886715
2.46130265121538 7.64994733678061 9.41014356928233
0.943795961696109 5.23653852611350 7.00596480582104
3.39538645593551 9.80820343827016 6.16614192605449
9.49513841458236 4.21331494493172 2.19615416695893
7.59374425687543 1.90890233568720 5.60807355278376
9.82915487804850 1.85987258508195 1.39539774369047
7.08435864001572 4.34725021899806 4.55746385590929
7.66874402395471 2.28694528957836 2.84318822274442
5.74204350405367 9.64296450150955 1.802774170425125E-003
8.79524383936206 4.91945956586598 13.1477739250909
9.75094559203984 4.50163780200542 8.91276610557246
7.63617076140593 2.32902778283196 12.2315827306846
9.84920340766021 2.01116064965439 8.12216555692723
6.86710125876007 4.67678553235312 11.3147941232203
7.91930664915886 2.88307899600558 9.73240017232067
6.48785663832539 0.370028845293201 7.39971540259273
8.81493696754449 4.89822675565473 6.36999017724720
9.30341953713182 9.25504948277556 2.14903932890647
7.41066500456630 6.79737084960197 5.39622016614572
9.00897094279298 6.57854010636423 1.25152922093686
6.54283891850113 9.10379543152207 4.55574972876443
7.36567445467533 7.48976061923379 2.84391668960372
5.95582401674872 4.99281803934289 0.394582969312529
8.67542255929607 10.1143381681284 12.8616377120421
9.21012014855931 9.35886646663050 8.88450935445947
7.50368252206852 7.12146349768422 12.0304505693500
9.59223519889794 6.89124117830972 7.85031578306177
7.03634484896628 9.39012582015832 11.0780085367673
7.55544250407444 7.52387180578874 9.27530702888356
6.11547961481545 5.07243661863904 7.02847862213470
8.59184158273435 9.58219039816352 6.26454448334336
5.15558213409310 2.15340651810959 4.39576798741466
5.15468203687150 2.59334757486723 10.8133571213146
4.61849970639380 7.21728725354865 4.02717451017185
5.04269564256874 7.37342276787014 10.6675403043921
10.2663415893430 2.03355088565867 4.20318394069759
10.3973823658101 2.84210159106689 10.9137403226199
9.95421621929185 7.26878705870109 3.84701158764882
10.1764199128942 7.29349019058903 10.5919353799106
0.186730227508866 0.974184995882335 3.93400439053724
4.65178496699727 2.56970055208771 5.32273832734115
10.3492469279012 1.74229485472390 11.1861125499440
4.53080842517896 2.76494817528964 11.7849187560914
9.91184784339385 6.23039237781872 4.03245688409573
4.29863716512848 7.96868711779853 4.77121696491779
10.3710513969970 6.33420186239014 10.4473823274045
4.54351827251788 7.88376930938650 11.5189495802005
5.11279939196371 1.05940016806968 4.18236125227092
9.57811113727345 2.27551311419452 5.05534930872295
5.21348854296043 1.43052171407494 10.4440080246557
10.0592987252524 3.13262798323597 11.8723875952722
4.12404434158422 6.27491886136621 4.54671634541099
9.42014362128394 8.01431259097076 4.57697610027192
4.87555945749047 6.24438299561862 10.7157222494946
9.66949569139316 7.33235860936254 11.5702768655085
==================================================
Total energy (eV)
--------------------------------------------------
-810.527583832936
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.68398884214319 1.84710542686231 0.675350861147131
-1.35489453426164 -1.50790443520384 -0.146529310753750
-0.804860601993119 -1.11175936359400 1.77221874019112
4.394888820653901E-002 -0.447850046483244 -0.708390659864658
0.454016336701195 -1.09543528966278 -0.190312141960792
0.679790598071037 -1.761951657914723E-002 -1.67745849408900
0.561262072468725 -2.26178163850167 -0.514315500609016
-0.723503275238288 4.091441485598427E-002 0.939220666613162
1.54107608031457 0.808821711842805 0.840442231810240
-1.36231334476423 -1.11634241782212 -2.21830745959768
1.81698324657746 0.782362188718570 0.829755951811441
0.468378271050776 -0.135820729356495 3.839197337219845E-002
2.19343396489401 0.156198707298146 -2.55110067678148
-2.66579875895491 3.02887670504616 -0.240201691749875
1.28730085234935 -1.48760389784962 -1.38174578369126
1.32782019397564 -7.221498977459735E-002 -7.898061479422069E-002
-2.38530433765122 -1.30997329628313 0.283568885040320
1.60064165897594 -1.15433926690152 -0.593742962223452
-0.864823468385647 1.01210815341112 -6.026503608135253E-003
-0.885060315565729 -0.957334207304053 1.29131163910242
-2.96149038176931 0.842959002720199 -3.910180563463589E-002
-1.20484342173187 4.169265291845856E-002 1.31848025246764
0.848375786910058 -2.20072746723965 0.812161522774635
-0.689570357099032 -0.231969858071530 -0.381990737034675
1.34053731426825 3.28458328517166 2.235928656841304E-002
-1.19024905261002 3.76019244107041 2.39901506363024
2.31689061344826 -0.102329995627021 -1.36490228651186
2.10449400028655 -0.615633667667024 -1.05302433334390
-0.988207475323283 -1.36023230279140 -2.97234024028931
-0.397078948547594 2.12303079047926 1.75436971688340
-0.688947614463960 -2.02420230909805 3.72175403801057
-1.33282276473070 0.355581776423167 -2.42484834077404
-0.366377034643255 1.18844216938259 -1.74913390771193
0.644219716011253 0.465044519893195 -4.438863544223955E-002
0.258845128125112 -1.21974646057717 -1.69701551461807
-6.665542629632913E-003 1.07487857946260 1.43506284444005
0.883699213091071 -0.583764812710223 -0.120915320105891
5.635539248022871E-002 2.706093474212254E-002 0.428479638033320
0.738935391486083 -1.31898322091517 0.547927403968218
1.425655962092808E-002 1.49985244979793 0.244304508671449
1.01070613903814 -2.37528892180004 2.08469774160084
0.313611537751515 0.282545049637496 0.427572733896969
0.473789839319837 0.568244324969301 -1.73132753027703
0.609571087976608 -0.127380262251021 -0.876841153397816
2.98853265964740 -2.185877737674750E-003 -0.546901240539847
0.885002140379640 0.767900503802952 1.35158413126361
-1.37497554041752 4.173032794401699E-003 0.843956287728713
-0.355566805537407 0.135001157101190 0.533314687943256
0.783217391344215 -2.07298574804728 -1.65863343815675
1.24088326547356 1.51542039411428 1.04230087824538
-1.67600760391421 0.295530950491812 0.413591509559881
0.432633389957340 -0.204825130050138 0.306800086696802
-0.937125355712654 0.652126252037811 -0.911924073400907
0.724847312067286 0.301709034346043 -1.16363429966374
0.327350005546710 -1.53860112429310 1.18197312036936
-0.854063520237633 0.987329297991006 1.23635307102766
-0.112817804675863 -0.452778600550162 -0.583027779849288
-1.78475181197542 5.678543663935792E-002 0.571377131945984
1.37113295079610 -0.221941143465622 0.166684756130014
-0.595662309688890 6.014629591423565E-002 0.242507780774620
-0.192063591854249 -1.87983069960766 2.51773390229762
0.245557628422932 1.76617234043705 -1.11343497085261
0.523738308819050 0.356838210663064 -1.03019747281971
-0.564949597773758 -2.54527119272933 -2.06839122330041
0.913596119649996 0.834375952071592 1.01299642202351
3.019966242316533E-002 0.598897632663948 -0.819110508899213
-1.00108740750079 0.320341357972502 -0.983905189540421
8.089351303093065E-002 1.82957529415011 -0.231201899549522
-2.637993792827947E-003 -0.352093288738955 0.497150992950085
0.225577041365908 0.585093475783349 0.855182477708298
6.409716631967768E-002 7.085584741677053E-002 -0.503712664559795
-2.06976985803094 -0.416250632489065 -0.512729833633903
-2.59707807509997 0.415727321789252 2.07229497300020
1.57511138711970 -0.589956794008372 1.93882634020906
-0.724772815420940 -0.945366967166675 -1.86875417673367
-1.87550728621857 -1.01571332666138 -0.410322248552192
0.755269710874813 -0.938905297020176 -1.25957129877141
0.112894595454686 1.22967487150863 0.624040845358778
-3.71963489246120 -0.383757035421341 1.37887132716019
-0.143704047202403 -0.529075049866273 -0.380787659553008
2.48650644177932 3.337339230614234E-002 1.75406855437808
1.51310753324703 3.01888669355590 -1.92607581114137
1.00693653811005 -2.70139807156592 1.75304250364077
6.950181749292154E-002 1.79485471151607 -0.759582955398777
-0.402322923043713 0.463382297624982 -1.17174886973384
-0.801700209727902 -0.424205467100900 1.52824058945942
-0.291084359874491 -0.287886827166473 -0.407315917666371
-0.932650113647793 0.505250131884420 -7.518003692061158E-002
-0.790650607804385 1.28202322989668 -1.46450587611410
-0.337119132110527 -1.93704938676611 -0.113118758159974
-0.474310132662379 -1.78215553235129 2.49600029323111
-0.386832776185265 -2.898831118966885E-003 -0.351489645094529
-0.305911154393426 3.22304278745114 -0.182844386376335
0.266678258411206 -2.96440959307037 -0.442772221778269
-0.365407738141643 2.14653831589261 0.822266167493516
-0.996550622562678 4.71541512929424 -0.308072568812314
-0.378712716870036 -1.08058021312244 0.337888224552533
0.659948241425385 -0.777079247133658 -0.706964920933933
9.594503747013663E-002 0.251753381043494 -0.737514935479181
1.26859504455663 -0.582617725208970 -1.33599151780670
-0.638875568517680 -1.37756892105173 0.877095135066413
-0.164998897790163 0.213203891991617 2.595156688964948E-002
0.974996020186502 -4.81330270773611 -0.691377631622489
0.177371406897259 -0.463720143985737 7.495941907071399E-002
-1.808219412291843E-002 0.390442750339358 0.783442229634882
0.763889619563569 -0.865040740497794 -0.222835656428098
-0.423174141934689 2.14310032399198 1.53421254573450
-1.16555016360263 1.36800899613786 0.933504018254243
1.51391129670593 1.45212350306046 -1.39810881989243
0.883400776763739 -1.76047759042256 -0.247156941078544
0.137042063734435 1.30890796805034 7.807539593096356E-002
-3.854993487109475E-002 0.467300904859941 -0.288631705185627
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.6285416020947 26.1052313549454 -0.703513710123545
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.36598021080929 16.8718022450239 -7.56373404306070
**************************************************
Configuration num. 146
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.055979455195230E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3941049786232 1.899071479173868E-002 7.023976322210057E-002
-0.471997739507752 9.64591265550713 -0.507319456069293
0.334047063097256 0.543892288670125 13.3937071832017
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.81529769865164 0.155283193261265 1.16474093145606
2.24033395564808 0.468702681663260 6.21106066904113
4.15589971448631 2.62083278171060 2.99078890127909
1.50400384335710 2.73257356692375 4.49748374676418
4.89112133939049 0.648533159072858 7.86399045380891
2.49148695363568 0.772776127576977 12.9194609497895
4.11584997322698 3.08940525270476 9.43248915325835
1.71952159535605 3.08697759926503 11.1024710000363
4.52589344555549 5.18062591585759 1.02718648957937
1.98663472831848 5.40889444375112 5.89462513474299
3.83580530186152 7.59818232594374 2.50941600370241
1.29599379529983 7.71130735633397 3.99312790393466
4.69958597241251 5.47390502937726 7.59032604577733
2.16545461519362 5.71314403492017 12.6474409598510
3.93723947876469 7.96493950055838 9.18470089440244
1.51303097774962 7.93191219827575 10.7873082308102
9.99508175042671 0.305178418262639 1.11752884479510
7.48337818288176 0.451013238344169 6.21143252737296
9.25671352837131 2.54923715213276 2.80998116907947
6.93144208152482 2.62759110398477 4.32337431567406
10.0083028339888 0.434870139089508 7.87322151574516
7.78465376007249 0.747317170742620 12.8180280481022
9.37016692631673 2.94743796552986 9.39337930022994
6.91240446522229 3.02342574567586 11.0279680434184
9.47003441986151 5.00006170349188 0.903290522748729
7.31979936948122 5.20143477095390 5.97671766516585
8.93512176858709 7.58836473301879 2.37717628092576
6.49094109421601 7.53993766593115 4.18120991400146
9.78781876788674 5.40887435348997 7.58313131889592
7.39325988498268 5.46382619296667 12.6159291244642
9.20992177263052 7.77912258083614 9.17023812526007
6.84397516129743 7.77247015269729 10.6777697898291
4.44118316366072 4.22153352261335 2.39363845794909
2.24081612889310 2.03736973510029 5.80222160488398
4.41803204624006 1.67474294201907 1.63126832635468
1.69021034231494 4.41567402016230 4.59716037812065
2.52880356820145 2.57670234165625 3.22105164714077
0.602288576694772 9.49849495084185 0.195614772858779
3.31510879868257 4.71914791065768 -9.431648303440240E-002
4.18543343562847 4.81987498179052 9.06404595182556
2.30292777789418 2.27614545684989 12.3867311234262
4.57172758651569 2.25209656593844 8.08428904041075
2.15680446323839 4.64343923153634 11.3352108072924
2.60123022319498 2.78468822744216 9.68589669657953
0.745325438169550 9.71028391863028 6.91219756886892
3.57061896257152 5.13723771333421 6.38618878340369
4.39012597906800 9.02700919749380 2.12140823371479
1.96671596649334 6.91646795393629 5.25315123650592
4.27062339590435 6.71152347338885 1.15137822553196
1.37163912737939 9.29470445781360 4.35807066050921
2.19813391722563 7.35302987087957 2.71958426183832
0.574678123262869 5.02137783961044 0.174010289327065
3.16095009789031 9.37444318691660 -0.394991661451821
4.27817948664690 9.49012665697512 8.88068983348099
2.22407450280205 7.24547091098926 12.0535982862208
4.56713762906080 7.08013280937188 7.97935077895722
1.66450605321792 9.54707794340100 10.9851718788917
2.39704902817104 7.67729609829203 9.49865331457989
0.917388454799226 5.22756961439696 7.12060291126725
3.39464341924183 9.85305805079078 6.19832378429066
9.49641593192933 4.12935577513849 2.25109761463268
7.72377202350638 1.90354897540221 5.60317285429589
9.92068142361714 1.83758237930442 1.49452091790319
7.19171753064392 4.18601053566736 4.66224313971689
7.60087536547544 2.23357237635619 2.84102331287428
5.74639454799200 9.64858143019721 -8.659088417677904E-002
8.80416430481940 4.87821799304533 13.2135992814171
9.60232890980732 4.55091062046951 9.00579767012945
7.60586168316220 2.25371014514040 12.2921190298581
9.90497107910237 2.09164048612283 8.09075283195167
7.00779784474124 4.69189010971307 11.2752446122487
7.73938283258807 2.71645627499123 9.65940190720332
6.47656923846821 0.344243650074200 7.52209812019495
8.86833396874184 4.86948130921195 6.43337192422691
9.20330783829024 9.18198878543626 2.06302848422572
7.24557657466698 6.71374133477963 5.40306620541867
9.18123161563857 6.60997222354745 1.10147696633892
6.46106739714867 9.15922125655523 4.45059660027187
7.29963711444160 7.32202254082939 2.85321217602807
5.99125471798077 4.88283391853204 0.395641120364835
8.87218400832321 10.0405137886166 12.8257318597639
9.30767631143485 9.38114296764279 8.79032726732878
7.50673546888087 7.04541077628651 12.0410863318997
9.57361440337623 7.02169957277857 7.74951016655343
7.06432006901255 9.41526735586174 10.9867908201067
7.63760293550137 7.36858140563933 9.27590671176178
6.13923472091020 4.94057680310906 7.09128500792609
8.46056338387537 9.51538267619518 6.24991354287095
5.18478507112119 2.14145953792829 4.44640205295600
5.20083468347751 2.51759892640710 10.7806518765813
4.66997271670010 7.09009724608387 4.12542154074893
5.01353683219055 7.48499758316161 10.6654334656149
10.2027141992501 2.03637356340544 4.27155968288305
10.3625990497586 2.62377468418290 10.9120260393700
9.95416701301536 7.05068911595652 3.90281642576854
10.2174015921771 7.17177450829755 10.5791972603983
5.345170134297384E-002 1.10233850308167 3.75481858294087
4.67750732819418 2.56814735561691 5.41285225985022
10.2528999836342 1.64548288577894 11.3793621156379
4.64702705276109 2.88491434651315 11.8326960268207
9.96696049805375 5.95012951948606 4.07414554456118
4.08149016026234 7.57310482690770 5.00118748319663
10.2907261722899 6.15208591886326 10.3361472772346
4.71801995798467 7.77038993339985 11.6632285517819
5.11513309381546 1.09640074326131 4.42038998609253
9.63839090265921 1.94442916006551 5.28732820490835
5.35986485798157 1.32176900949770 10.7686750733145
9.83547890370985 3.23859259762115 11.6723884689581
4.48015075199618 5.91802691189521 4.36714669341318
9.60030976261659 7.66738596733858 4.75180781318492
5.03389357679634 6.37233777735099 10.4421354832579
9.75760191768165 7.12724046290392 11.6205926240118
==================================================
Total energy (eV)
--------------------------------------------------
-811.018842322952
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.03050605823964 1.23847853162639 0.816344176588939
1.74531014673453 -0.206928248445068 1.33735502915920
-0.566563538972560 1.74569591087852 -2.60447153602569
1.01109980516212 1.86589714953191 -0.764035106467718
0.511831071023238 3.959704278900570E-002 2.21634898253645
0.298129241952782 -2.09391827917751 -1.02175622652210
2.00549261976385 2.19585830517935 -1.44634090762038
0.870729923904848 0.450762256646706 -1.98699988805570
-1.51193504254848 -4.34446618058604 -1.00439737963390
1.22218124072240 -7.126520698912218E-002 -0.345039292194416
-0.151444389167650 -2.82255232054143 1.12065352784037
-1.19245474774658 -1.78626815075759 0.300710721465766
-2.92861640389113 0.269672869557248 1.29630712459199
3.40525021519638 -1.04238689687518 -1.49481901128408
2.32747886225816 -1.08360562314949 1.81466397576975
-1.31534553839182 2.823884334975260E-002 3.365982707133896E-002
-0.629792084954190 -1.33396597367671 1.61947663418698
-0.338347457570844 -2.17289782737156 0.634206706285082
-0.389930300868051 2.27466517927216 -1.76268448421198
-0.184747127791887 -9.479897875102218E-002 0.447677714856917
1.11420824932016 0.676964061115730 -0.284820964471328
0.492378589527175 -1.66503472980694 -1.99969538905789
5.167726674022224E-002 0.646479872520993 -0.307410951849922
-0.259472366138248 1.24572009326270 -0.482490319146764
1.33734575177279 0.469049759362412 -0.114404497893385
0.222480343079932 -0.438330916678140 -1.43230548228154
-1.04888979060168 -0.955127312852087 2.31106944082667
-2.02362209373956 -0.208284339716298 1.67009406669604
0.655178427063832 0.472811561654468 2.56911508057141
0.525674500314228 2.31363890911575 -0.711895607186192
-8.211443560675631E-002 0.281889548605291 -0.885655817933684
-0.890088527536841 1.02057045325960 0.861384611692154
-3.957767115862201E-003 -0.449600761509335 -2.361009963938861E-002
-0.769442166077182 0.347807371768691 -2.242755681359105E-002
0.494504512351353 0.359512194688884 0.511438253627827
-0.818433083803373 -0.687757889165297 1.66530009783671
9.140612173554727E-002 -1.10911636028212 -1.694133990016086E-003
2.01077394827656 -0.158601602289345 -1.02332911828874
-0.166147328617549 0.620077246198364 0.880441755225184
1.14547115835499 -2.44911472623011 -1.12229838740127
0.455811404368236 6.507316257641008E-002 0.884027715303934
0.428090234654024 -0.399317291973075 -7.601394950443373E-002
-1.17574615662885 0.951343866905631 1.11531712368877
-2.80511627876057 -0.742981550776657 1.53279819427383
-0.882871825134985 0.526411796252493 -0.503525622450740
-0.302930528335047 0.104481231840003 0.660096931902582
-0.111596264035646 1.64380078527714 -1.15463248071730
-0.184584067471785 -0.248241608832953 1.17098943252136
-0.343752000268634 2.47016911912979 1.75653082806908
0.278359187424809 0.292404289593730 -4.890415678134935E-002
1.44350895774103 0.728761239256071 -1.63331165528379
-1.17700822266352 -0.677664573078034 1.04581545286287
-0.709035309623845 0.434157696993069 -0.340775890098706
-0.377744047199740 2.52992382852374 -2.81663897712045
0.189921718229794 -1.07155881506879 1.31837399404700
0.304264074473020 -0.976314365981832 -1.54912998588377
-0.138812760312033 0.928736867244784 2.01661905879376
0.108817365431267 -0.744603591241767 -2.07943630998111
2.32773319779929 -0.462711229360907 -1.16928377957592
-2.05521906027921 -0.790652328269423 -0.850986274686876
-0.463467947923449 -0.344900769021695 1.29565868923182
-0.523656307065213 0.721176729119125 -0.274058950962452
-0.335178240226621 0.722397359578590 -5.483954691864051E-002
-0.404809358949898 0.955991988041661 0.350403190786919
0.926594024816526 0.393677650067816 1.25839929052275
0.307639581015260 -0.490444990182223 0.993979915869308
-0.390092596657888 0.460952246331376 -0.327431089764751
-0.288164755144816 6.166822784106098E-002 -0.767155796207598
0.447436447765342 0.873972245074777 8.843701829142632E-002
-0.445500833863693 -1.21674591646115 -0.255862409661295
-0.182496225670276 -2.22877051449156 -0.496480081425772
1.36415516079555 -0.111466421114029 -0.477033962542582
-0.369049472877264 0.591955341513690 -1.10062463887575
-2.22686343774325 -0.572377213889542 -0.999242876393697
-0.438812390603016 -0.741448969966446 -0.814117600567732
-0.255446279054017 0.177649258879397 0.293136753598358
-0.276037085120387 -0.275974890226823 6.802184485274987E-002
0.808302852980321 0.745529696273690 1.35442219296620
2.35175091495958 4.627487344659227E-002 -2.58542033994327
-0.584082178680403 -0.213427493045266 0.589837177956621
-2.08094470579044 0.420598223705482 -0.525155895296761
5.243166569853224E-002 -0.416308721251466 0.852671750794223
-0.101519667007423 -0.744842244956666 3.905367713479727E-002
0.316750135041477 -0.443513615732373 0.565442774240081
0.558203346216390 -9.001190660679736E-002 0.654792313202129
-1.00508476593201 0.241944964958008 1.45914870417704
0.897456141454225 0.101231022285378 -0.355336900147469
0.452593053308156 0.752763647525105 0.109295348324035
-1.30043251310340 2.63992839788441 0.586873889764328
-0.787822849201320 -1.00470976831983 3.20273745787356
-0.666864807993148 -1.81078833686661 0.773434761426064
0.921578777970796 -1.16933515487564 -1.71098234100333
-8.516772497967294E-002 2.21076769386532 2.12809842828364
-0.305185442922272 0.818661687060561 0.862989302340340
0.562932910467443 1.46317790046402 -0.977001907427236
0.155319383132700 2.24712911398450 1.74496736189637
0.463204776288302 -2.28930870931811 2.193227242335316E-002
0.949453257643959 -0.669891834520249 -1.51396529334657
-4.501685361763297E-002 -0.558963801971510 -0.456364330925710
1.28003579358064 -1.12309923339124 -2.30489935124358
-0.187865279980783 0.679991516563579 1.862004230900502E-002
1.12621872019117 -0.358648684862987 -1.26449822129950
0.651662141684784 -1.78568156541485 -0.441790407689943
-0.541943004988582 -0.235547299555874 0.469696027435037
-0.124355343198467 -1.95471080729007 0.243091055958002
0.994705129262633 0.118530377904997 -1.94413457615034
-0.936190298289229 2.33360345505230 5.424926588153073E-002
3.402536805924727E-002 0.187029770710799 -2.035376190641225E-002
0.495409686860175 2.46434368297880 -0.901035769234748
-0.695043162372173 -0.643925108277770 0.150138550280871
-0.511556868138980 0.535068969905312 1.03476174514249
-1.369518612052033E-002 0.568218761223790 -1.23806358659402
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.6321222143883 -16.7010381977950 -35.4684992393629
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.02650226833739 20.4584438030201 -16.5205161432636
**************************************************
Configuration num. 147
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.055979455195230E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3868272053105 -1.663025346603362E-002 7.645791492524073E-002
-0.471209174574263 9.63274570722972 -0.501257651987783
0.334270774693703 0.544256533788953 13.4026769600604
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.81287048990795 0.144934410327678 1.23481893818587
2.31822330690186 0.503907105936559 6.31005984026243
4.15302381317184 2.62266510409814 2.84743211622438
1.54551518748761 2.77072532552926 4.47298795372666
4.88971401628727 0.670013178314912 7.89507609978406
2.56760309994246 0.735105531576947 12.8836589419807
4.23681664610685 3.10855233035494 9.39200140889472
1.73456674167931 3.16284221643069 11.1136114076483
4.43156603868099 5.01683343782680 0.889465210550864
2.01101548269335 5.42384596749643 5.86124594281921
3.88310950248243 7.43156986114810 2.56379332999250
1.38101424215952 7.64216914447096 3.99255325617849
4.59952499839498 5.42356235014412 7.66353061224545
2.21874562911204 5.65530280485502 12.6864341354350
4.01349293888510 7.83561664879801 9.12481441543441
1.54866365206975 7.84996953553132 10.8120304506262
9.93438585288706 0.224978352400707 1.11627546261776
7.53735878504075 0.419713778352570 6.28465291094744
9.21982577249395 2.57165462235346 2.76881092485284
7.02626457110517 2.62554450996002 4.38069062650735
10.0498626894271 0.417525247469532 7.83683752729725
7.82983131399991 0.696276616889918 12.7658702108338
9.41903399914682 2.93828121749473 9.36012870027751
6.93460234791181 3.07588454214995 11.0247430422411
9.51478478776799 4.95082659842098 1.01917457991597
7.34665632054513 5.17211687304879 5.94005335849347
8.91669326775778 7.38507206908128 2.34676417277969
6.46450059764870 7.51957398173244 4.14950322021584
9.86312650387239 5.42127626462296 7.64388851655033
7.40844606031835 5.53540982770000 12.5965277834578
9.26240778425136 7.69580038035817 9.07454319610970
6.83323347092280 7.73284995085358 10.7334024279538
4.43541414767933 4.12279538937501 2.27099179019359
2.19588656489470 2.04113100594022 5.75907429229622
4.51657819420604 1.65004409991341 1.56935129422551
1.52333703812812 4.47483401828662 4.63421036399792
2.56641560329628 2.42112343085362 3.24595328030321
1.20559758029685 6.129532967084727E-002 0.772960263918604
3.24479215088114 4.55879289422673 -0.102701357336309
4.33365949098808 4.63909396231636 9.00108751961147
2.29381955941207 2.33716316321787 12.5300074375370
4.66065627417677 2.23187690119001 8.14368321240559
2.11413491530249 4.74257120746764 11.3296508179844
2.71979456489197 2.62844694760948 9.83950873166129
0.728384148564848 9.68972813670446 6.91785593076999
3.53314731055202 5.21709731549501 6.37891622956546
4.28668431473645 8.98820800712876 2.09770720819654
1.94366442318357 6.97604635357535 5.39343125338625
4.35353335518950 6.66194969711338 1.18875435579136
1.51483014028324 9.30822720625285 4.39020558775653
2.19103206885302 7.34174265831213 2.69462942115476
0.659005821983278 4.88011510730734 0.237530080598999
3.60164670338729 9.92913396620089 12.7940958699823
4.23716853050643 9.37300725549722 8.72003530090792
2.23755705554325 7.27108612323066 12.2378590898008
4.76067386494488 7.02429274911248 7.95183810340554
1.64289331345504 9.52856486094927 11.0452212631629
2.31278356241400 7.46452174258905 9.35423491515274
1.04470159519918 5.17440197810106 7.09821838116465
3.34187173015200 9.81525468597289 6.27996834128845
9.37735531410978 4.20889550944702 2.46287068347936
7.74152448062454 1.92128784333312 5.63609101941408
9.82464334330134 1.82888623619417 1.43218314854415
7.16363989001878 4.22550806944740 4.59797793490863
7.54262561095307 2.26821391121167 2.89178267286987
6.26921575492330 2.654674140581511E-002 0.428377973133107
8.87785047064236 4.98006023987955 13.1285252722043
9.58535583113038 4.49706723079765 8.99037317303060
7.70540808478775 2.24334384504566 12.3358231809811
9.82472575052610 2.00841879284532 8.02280974238020
7.06999209117572 4.66093647212983 11.2377906296776
7.81088136802204 2.71927892932055 9.66996257506835
6.44572750640905 0.473097874244608 7.49810861643232
8.81237785761183 4.85571315726822 6.64372010454914
9.11526041888940 8.92382393743712 1.92395747079601
7.15727586465471 6.66236963619588 5.34152165100235
9.26113515555354 6.49733173432307 1.02452092631589
6.59997719310964 9.09709467326369 4.46171226224215
7.32306040869940 7.24483704890628 2.79113593722078
5.95790054495293 4.73479648035410 0.471865881843709
8.84674272254568 9.91998202257330 12.8673846962327
9.53909297821624 9.31111142508633 8.84369642658776
7.56858029309156 7.01338995189367 12.0717880906355
9.85029463922939 7.09083672282535 7.60864572558731
7.20368204980421 9.30220456477922 10.9858438643726
7.60731676666136 7.25018344419615 9.46182982478277
6.08824880842606 4.94502262664235 7.09677786462837
8.51900908631360 9.51247231165283 6.26027677776762
5.16083394838159 2.17705306192852 4.26247487975214
5.22453121840329 2.53960334844896 10.9123049913309
4.75747389717037 6.95053535047949 4.05642382869297
4.89711847557326 7.50141904956645 10.6848980636916
10.1696632636386 2.16925655098836 4.27662794499519
10.4465182560123 2.47128391447557 10.9256813819416
10.0460657974592 6.99687197621873 3.79728667418012
10.2340257301754 7.23649828695970 10.6509932954052
10.0993652489201 1.14997510567719 4.53983493705977
4.57986825959097 2.76789730159393 5.01792607330552
10.5730876840276 1.42705839747688 10.9115963799235
4.64980220611088 2.61647458581372 11.8615912646596
-0.100755775441802 5.93886714150949 3.66624629089530
4.26961801160588 7.39407822651393 4.80471123275393
10.0882053064526 6.17484655373139 10.9679616977577
4.91407639797755 8.34700661904522 11.4580654755898
5.20332426109586 1.06448041981235 4.60111859362376
9.89147852422651 2.70657565710109 5.15210109078956
5.25006255301734 1.49711254636280 10.6046810015248
9.82759855897828 2.74548497986066 11.8247172852379
4.74256730939694 5.92546748431486 4.29831674065546
9.37989058323451 7.12588069073408 4.67098760177821
4.51795498949684 6.47489577787527 11.2080978256196
9.62372209152661 7.69215827550101 11.3956486552154
==================================================
Total energy (eV)
--------------------------------------------------
-810.327937915816
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.426900848827314 -0.300058399442679 -4.46526040701299
-1.44344087366157 -0.901705237219983 -2.32572159339424
-0.299183506990254 -0.745197369980954 -1.20646105691010
9.967147122506401E-002 0.600793106415377 -1.82120395515365
6.896434733549706E-002 -1.08502862491053 0.329991593815143
-1.18940686255926 1.06338300346371 0.385365468909258
-1.11524341160108 -1.56936761702239 3.76137599307284
2.12711464116836 -2.03352905256630 0.463265537360077
0.736540153084912 0.413609175064340 1.65998978686625
0.386646629057990 0.437651553664906 0.164865502559897
-0.790945630471026 0.751226097057623 -2.08612191444772
-2.62382479956317 2.76284089713139 2.88343056167089
1.64273262713866 0.725113698793285 -3.84315010393667
-0.605081356807396 1.21982324672943 -1.50635700706480
-1.89396781867774 -7.288347860910629E-002 1.70122485464971
0.827352395972577 0.944556468177663 -0.285944808808681
3.45877346455747 -0.172781203499533 1.77615618235633
-0.759413955210163 -0.193674228960343 -1.61656539500230
-0.471394654897221 0.342148675786932 -0.942855816592535
-4.01992356907362 0.199138532172444 -0.522706350370871
1.27413870208906 -0.393993846907121 2.39849836031545
-0.744723067414435 -0.438366494430267 0.137480517395746
0.155254909943203 -1.16300950769260 0.928892605481463
1.35446901030598 -1.93895525082785 0.822665449501125
1.28919877370046 -2.22028507308529 -3.46541685589622
-1.80630252780368 -0.546318190376122 0.933142063033776
-3.970637385515516E-002 0.642353946999829 1.28376862836267
0.912587235314342 -0.583845798098628 -0.607615596730390
3.11716701015593 -2.691599795067107E-002 0.870497572265217
-2.224337895706299E-002 -2.30577701042004 1.76153189553620
-2.549911140839445E-002 0.492710245270037 1.18516243306484
-1.93464598105749 -0.109381656440701 2.02118425763723
-0.895629162370012 0.658185313075566 0.346078448305968
-8.022292170207070E-002 0.266497099046001 1.64201504398329
-0.569764762416475 1.67729364538916 0.218428548128598
0.449624184386992 -1.77276324144359 -8.226284593714356E-002
8.322027711318529E-002 0.504799073631417 -0.422706989534954
-1.33519425299561 -0.907643567540402 -0.302068024452473
1.48281467390623 0.197262008384220 0.710834705859662
-0.576454188736911 0.898046741916816 0.637758030365451
0.223074460331984 0.542235312751483 -1.56816466383416
0.349698668954712 -0.224429896489379 -1.21678693400734
-0.895070586586447 -0.187451022267310 -0.393911220997758
-0.773691546002927 1.00269426127181 0.125570213045509
0.886822464314827 0.811576044631579 -1.03151734615159
1.09607705832361 -0.580016159408778 1.28594967689233
-0.492994184677604 -1.63324084232234 1.53892775905496
2.814519653974635E-002 -0.121318240293683 -0.628914656105351
-0.627577251412279 -1.63746971626867 0.253926883556031
0.153997916947303 -1.24637108113484 0.278238219355110
3.14129969355628 -0.569727524463542 -1.96826974414024
-1.93621514773977 -0.815289121970232 2.04894912202246
1.07284548667618 0.361599981672364 2.02256923924633
-0.310352845255668 1.44031959277873 -0.246815256198021
-0.200263397939054 -1.24473943151627 -0.763912112443834
-0.721709230263154 -0.981007547929438 -0.716006335714375
-3.227510548306362E-002 -1.39843096929919 -7.167337436535956E-003
2.27767029225903 0.693193565009024 0.561063172531409
-1.64359545275244 -0.597749030972764 1.27429777593694
0.741270933791326 -0.158798296154034 0.204055626720450
8.155591753134112E-002 -0.257552523372448 -0.796424853056031
-2.345852994007704E-002 -1.14119351764780 1.07818197370959
-0.825608075742258 -9.483779037305387E-002 0.627674373467680
0.523161310547922 0.902891243078275 1.18721299495071
2.75941794766473 -0.118147174518327 -0.377241781422210
-0.383987315161064 -0.918796241123375 0.997352403200405
-0.139677840300799 0.127246136113434 1.40676713355630
0.807727912864664 1.86131149636231 -0.587660900183702
-0.232704507887784 1.25397091451236 -1.63814820288026
-0.258158491000500 0.807339209791095 0.766805064792975
-0.108731727493116 0.880277050273190 1.06827231920137
6.594123774215331E-002 -0.200656145299997 4.352580002962542E-002
0.825892662015935 -0.385368479880905 -1.12816598377776
-2.94376262107093 -0.352105411433754 -2.67625205252684
0.236281241476292 1.57150314002132 -0.434744568658712
0.776284436960098 9.154527343616656E-002 1.10515085766119
-0.755357280012713 1.92542235623805 0.988692991337995
0.197322014696177 1.60269495610868 1.94424876789806
0.485837628546714 -0.365188176957541 -0.469311677718205
1.91924984246361 0.358915510015073 -2.99455653859102
-1.67786844621201 0.152949916467578 -1.69426728522014
-1.49125270245338 -0.120002517952955 -0.689060100081446
-1.06789484770246 1.60809803390875 -0.449597713729870
-1.66154616524298 -1.30518817964458 2.17244729312600
-0.436181781008524 0.811794336369823 0.279990150543086
3.38300896743232 -4.796046859414037E-002 -3.36481057224267
1.18284301165444 2.631856633364089E-002 -1.26940893991664
-0.526508262845339 -0.402462927245635 -0.216822436170430
1.50083461965821 -0.549127464727491 2.17476122257927
-0.555944096300832 0.597198125171390 -0.876758631861403
1.46220422057165 -0.235938653568489 -2.91226066633356
1.79235831251878 -0.954545252280215 2.55486333681435
1.67896612850217 1.37247563443359 -0.566307327698819
-1.40116244499803 2.70357511410360 -0.648573948109085
-0.440235422387474 -6.906154951974139E-003 -0.272284295983290
-0.618696061475016 -0.865380486650418 -0.954214650397481
9.585505314328013E-003 -1.56093560754042 0.132211544451725
0.626654725687797 -0.484087049791379 0.332333386907718
0.234570508896372 -1.73055437191471 3.268189261765991E-002
0.291987754499605 0.138873332035062 -0.483900062360074
-0.301761284725683 -0.145722675275343 8.596558829930467E-002
-2.04845065765337 2.05189685178368 3.44941838457539
0.362891580522255 0.318519994328722 -0.616520923222708
-1.34942096955265 -0.830394432061221 -0.552916393605278
-0.783297079994062 1.58602489051761 -0.832184431198189
-1.29435231955753 0.695554551127054 0.975946202600713
2.482384148456125E-002 -0.710091814440384 0.366249575513490
0.364831416740329 -0.141726877367403 -0.648687897381483
-9.213809636684836E-002 -1.63335169391164 -0.104080726454679
0.471983537415978 4.478013850763075E-002 8.078648875564809E-002
1.06915274827820 2.34983250282720 -1.15532732269705
-0.622201608320600 0.934847632582377 0.972264678924560
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-45.6901440598997 9.46552704428911 -17.6396069466448
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.98220131643969 23.3379569650260 -8.79976788615823
**************************************************
Configuration num. 148
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.055979455195230E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3611947916245 -6.380253654414132E-002 5.680628645443642E-002
-0.470488957542821 9.61079800544346 -0.513267954091081
0.333486537627845 0.542979646368789 13.3712327631711
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.94444092479766 0.171036976872143 1.10477503752513
2.42332506009208 0.425223581078141 6.26010251344256
4.09076053615022 2.66280934100791 2.85817310708091
1.59509732851606 2.79373842934709 4.44645691644647
4.89869240974912 0.643497445327846 7.88681903705695
2.53730141866626 0.757016431714204 12.9788782141102
4.28523295523158 2.96052543296833 9.41465412473588
1.89905395690622 3.02769933490326 11.0086959082018
4.51480707690113 4.89763200428972 0.838050778842270
2.10890102272128 5.31891634497505 5.88013116676647
3.95233965071059 7.40236915786608 2.50704577458006
1.39896289709532 7.69154537234207 3.88706425840298
4.77216927360717 5.41999096474449 7.55139578950766
2.23018392633789 5.57784507016360 12.6134248406805
4.02964155879645 7.80856645727745 9.12415854434486
1.51696290607595 7.70587885697093 10.7675757283648
9.93059108612265 0.217310937693496 1.09081867360723
7.53147484508449 0.413801819711037 6.21703970486743
9.29958323461972 2.64053728793673 2.75150996384512
6.82781387870772 2.61756727888639 4.33377486814442
10.1662709727471 0.391276397729890 7.91391880134344
7.86836821974233 0.666498779478536 12.7303982045482
9.42017477521159 2.92219918268252 9.27065661629705
7.00543192721533 2.99481311434791 10.9574369004175
9.61174016727804 4.94522480842023 0.889842858273832
7.31939797137332 5.12265202377394 5.85964577294892
8.97083888146579 7.39185660254743 2.29833234565727
6.63075055078810 7.41099839052232 4.03987122000418
9.89663848684323 5.20974061597188 7.48377631944725
7.55537656682048 5.45429353668141 12.5279744015841
9.30685796458433 7.64839297372423 9.15120278247628
6.82438689881754 7.70801130355936 10.7129817366538
4.26368043657882 4.15483183920690 2.26390993924348
2.14765147418721 1.99139319662721 5.79535434086662
4.60804131861868 1.66696447534896 1.54151602297928
1.62161890687540 4.44183255485480 4.64326129874357
2.42411281551579 2.22210505376784 3.09539267401536
0.734373346978099 9.61769338542364 0.425937202580843
3.24808430183829 4.51817129726604 -0.141511882275871
4.38054758469866 4.60133145524642 8.91244471387647
2.42996072195962 2.25328322204094 12.3937787786225
4.76601470322551 2.23979390994323 8.05901885596528
1.95021428674421 4.61183156237909 11.3014619824655
2.70359322712732 2.53294468192375 9.66440598364903
0.865144563714682 9.77613147393705 6.99123120327844
3.61051488034648 5.06795600746403 6.40894633030199
4.27859942323011 8.94853415174353 2.00342146485851
2.00348785923466 6.81024664651398 5.24985192685320
4.28850741166436 6.57561905380299 1.17103740338872
1.56275070503951 9.20871775176894 4.43107608001215
2.24046076551892 7.24555315439299 2.66186004889998
0.885198044025553 4.69690324120951 0.546726689348270
3.20664266717345 9.51496493132808 -0.474609217879542
4.04421717082297 9.37370153065998 8.71416797278573
2.31378425248227 7.07275871315106 12.1356711025060
4.64807765220836 6.97140171557809 7.88037847108849
1.60015961348292 9.44656165349625 11.2207119615190
2.48887113716430 7.45117502876020 9.54090175336814
1.07717520355077 5.00922824548454 7.06902246270091
3.43768907202839 9.69699627021566 6.26380059786173
9.42193688578561 4.15882145835850 2.23551324287137
7.68697147758078 1.99348168441882 5.60672857065234
9.48154231518829 1.72463558039285 1.36752464031168
7.11136570827623 4.16241795335294 4.67593477581635
7.67530404284092 2.10224024131510 2.99326601850126
5.95092207366351 9.34099706508472 5.419810185626294E-002
8.93506948216653 4.78902862360542 13.0699349751545
9.69296607817932 4.48945749058951 8.97160925129138
7.79603518689146 2.05797387241741 12.1071591029329
9.80856607210321 1.97268463472852 7.99170437679884
7.05251536627979 4.58807819181759 11.2615310521296
7.86779447200806 2.79705208108441 9.71835864597071
6.37409927884673 0.307356925740105 7.34059121542184
8.78976891398702 4.80098553439923 6.44275364591262
9.03545784169134 8.97091583936310 1.89865392147449
7.32187292931894 6.63386017991170 5.39782974951905
9.16437650448000 6.45774366875789 0.955958781766024
6.74164907705166 8.96650875439894 4.50311587937342
7.47561791938897 7.06629472017706 2.73011884404220
5.98873307337254 4.72889418285210 0.255580549402597
8.89866029514755 10.0107233913924 12.7289202580519
9.43200466066078 9.23006816761515 8.81127386645128
7.55264950332194 7.02635510798440 12.0925210266626
9.84637963685228 6.76646708587918 7.89938401661224
7.05131172191948 9.24795186505282 10.9982183004729
7.65062913793369 7.29043814442551 9.31553131877185
6.25377446696350 4.88221026233199 7.08323912412774
8.47915029696905 9.57136850493141 6.27616127796998
5.08761848153406 2.34954242921742 4.27216008500502
5.25074337183911 2.33652508593493 10.9962007151720
4.88871440962604 6.96656728802746 3.99552658333354
4.91820242165206 7.55682136662582 10.6591763705748
10.2138707261912 2.36235296851989 4.27807663732327
10.4587352636432 2.53507600004961 10.7398686538031
10.0706620153744 7.06620463074899 3.70356937017043
10.1909101906818 7.20190296509354 10.6225843364940
9.98730550019156 1.19942056837827 4.29182942466950
4.56841896595456 2.61307182712503 5.20897167139601
10.3631780437907 1.45722489960205 10.9835480227688
4.69120139046197 2.86699084394525 11.7032582008265
-0.151340010069351 6.04173926692101 3.74035136530607
4.59463821724279 7.35818181086648 5.03285934826075
10.0655564173017 6.10814464749933 10.8606246138096
4.74414646337687 8.23785334910078 11.5230268367409
5.12141516956409 1.19344403218338 4.21917716498839
9.75933580443337 2.78544161079586 5.13972811384296
4.94335031641817 1.36918594828915 11.0791425567891
10.0185912651220 3.17242277653137 11.5882358549743
4.93401268635639 5.83005495397753 3.91621388405696
9.40462444791283 7.36719341187961 4.50561673078195
4.62795545201046 6.56377414421478 10.8767353744187
9.64749958673862 7.90440414021597 11.4086200966699
==================================================
Total energy (eV)
--------------------------------------------------
-810.324590318440
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.39079306205005 -1.15191703599676 0.624509946475058
-1.79471775272899 1.11523689297003 0.315968281727539
-1.90573612854932 -2.25562214949191 -3.40869076184483
0.366332291380984 -0.905203294013098 -0.772654232317059
0.934916191158366 -1.20198872426558 0.887932136465900
-1.89198652357445 -0.508446077159039 4.840755206020817E-002
-0.142749816486221 1.78863056632602 0.515423762853205
-2.10081764249839 -1.81334529384721 0.160667768329084
-1.60809549457835 2.53718384770837 0.195199481486280
0.364090056666858 2.00971990074173 -5.783925710883041E-002
-1.67663138470063 1.51974320688060 -1.17059957258946
-0.668298156219697 -1.13959419816401 3.84895211086009
-0.553321263134209 -2.45888004652480 -0.437614338121266
-1.30084133384820 -2.25389929227749 1.19215061342532
-0.200273422339590 0.957102512621766 0.757951640241982
2.07073684853660 3.75520693615269 2.83770360355194
2.16353711186305 -7.624942510678850E-002 2.43256171426314
0.411797543341150 0.931439665706446 -0.886499960408156
-2.25313256254790 -1.53839883052151 -1.15019189471752
2.67424504097632 -0.498431740022669 -0.399445099592850
-2.31289743251749 -0.177911829455063 -1.00339434699704
-1.20977467844492 -3.29477857043053 1.12906810580521
1.61278778968475 -1.854869298018022E-002 0.979121706768310
-2.09058650189003 -1.37086965814612 3.74325123241865
1.59060356814087 -2.16309986955281 -2.66663482975940
0.333157555647105 0.836423399303745 2.72662061599947
1.27455728844845 1.09776548225200 -0.752151850787241
0.411281682639291 0.316376036662392 2.34902538213480
0.763216200135429 0.502675344320888 2.85952056725629
-1.39570119030546 0.252581706008097 0.604822926374175
-1.94095003911752 -0.872083282838341 -1.34902416986492
-0.582129522190582 -1.54832115077054 -0.401298081022376
0.218297519161751 0.368131648605796 0.125630186853709
0.633175739253889 0.300987431748406 4.787214283350081E-002
1.967525937272055E-002 2.57102155711676 1.54014787873595
0.659870886660808 -2.49161782745290 -1.30103769013018
2.03000604586597 1.66239488832535 0.803665835811558
-0.598218624830247 0.434067187349534 -1.27622289142481
3.36009437769351 -0.505207342499709 0.738623333920160
6.196893377533059E-002 -1.44996183424211 1.23532617445127
-0.302534213130668 1.54126893512323 -0.888597623964347
0.242390568120641 -0.775630627507659 -0.478428912078224
0.175204085675171 1.14984384578787 0.284934874399053
1.00919794314746 0.798570732428659 0.200124216322226
1.11742168862593 -0.193721165129117 -1.25491864070244
1.18097916958632 -0.224220717863883 0.325510253762811
-0.164354273568894 -0.381879311036999 0.343950624973197
-0.447557412623459 1.06294747821606 -0.328440040427175
0.806503824686792 -2.81176431890903 -0.646397856316409
6.147012544656730E-002 7.462748541341478E-003 -0.628467504564312
3.26413716235441 -6.502732874096608E-004 -2.01489172767680
-1.57330869741870 1.20650767761627 -1.59329148168228
3.16032834249998 -0.948723989676379 0.893648511426239
0.574292822894471 1.46401912676453 -0.775850398191011
-1.29111490302851 1.47380922824025 -1.25103053103091
-8.876017002657697E-003 0.842685371916886 -0.132455529696870
-0.430953991032962 -2.98762032925679 -1.16383851563360
5.111681420984292E-002 -0.484940107044248 -1.72319614343833
4.385069629205964E-003 -0.431198450853230 3.747391088548061E-002
-1.27970961328306 -7.573778874264478E-002 -1.53760261642696
-0.776745833027346 0.134336551721314 1.73679972353302
-1.40740795713166 -2.53880390873298 0.975797866330685
1.18800050996646 1.63414562105472 1.21191323759592
-0.750466073273101 -0.236996515462207 -2.78094280868436
0.114186724059843 1.62526403625410 0.813752559759772
0.233012822804732 1.11746370086820 -0.926589963778268
0.924906524190654 1.20961079401863 0.817118418573301
-0.252797741939551 0.161911037174272 -1.42914083737762
-0.809338293233888 4.01975107300652 -0.799119430479371
2.510661853047007E-002 0.676644516441464 0.587395223066692
-0.199104526723052 -0.187217899851688 -0.194837986784210
1.16044060274373 -1.06008710668443 -4.05981702376828
0.374556968708494 7.047282505677696E-002 0.254669544330823
0.324793955359358 -0.603482825935384 -0.460197193434570
-3.491020100309498E-002 -0.448899312268357 9.790550980664819E-002
-0.697625870934129 1.72284611209415 -1.60526249217174
0.334602385146905 1.31845887091651 0.123295670723915
-0.171508803944264 0.775735463605999 -0.444346613851126
-1.44643412116604 -0.467932714775001 1.339113632985526E-003
0.565009198603111 -0.386331501257353 2.650898307288111E-002
-0.662602352707805 -1.56583110614227 -2.09653496868681
5.112278896472806E-002 0.388675306612280 -0.165699575702622
-0.334157835720252 -0.469194400638123 -0.819969438585985
-0.340337935374696 1.14057103612277 -0.571019796402339
0.557893721759365 1.67309099135471 9.304143529834463E-002
0.552317150378861 0.351741562413408 1.04032809908199
-0.847205880869842 0.551861084388710 -0.169552731577536
2.46854844142110 -0.434265391341733 1.38943493245662
-0.566628368291597 -2.59248785173414 1.24147556091436
1.10912227846306 4.08982131176373 -3.33314455514111
-7.744752700170593E-002 -1.09458848331714 0.802349999166832
2.97869854610563 0.646619633200302 0.581592695056068
-8.312349927939584E-002 -3.08670530247581 -1.05569360840367
0.283257283482154 0.375870629081509 1.40116136050245
-0.370626981692071 -0.448142283290824 -0.293227459957243
-1.45721084579630 0.236886571120396 2.54770847818912
0.677122881518188 1.74911809062209 0.447902927693465
0.260512349140193 4.079238976376493E-002 -4.775225739430988E-003
-0.128191724277259 0.337830457584027 0.171599728600511
-0.695625449952059 1.13461236473605 1.79049488728160
-0.227393930216286 -0.120072694373569 3.840179349738037E-002
-0.276534425790089 -0.734737214673829 -1.37422668825459
-0.199442779973058 0.854041831423052 -0.183788146675603
-0.647086984601878 -0.366942808807278 -0.511998158673223
-0.465372243999844 0.977296374905974 0.224987098597722
-0.946891656992198 0.426968142591299 0.819204175059190
-0.211326996344976 -3.15230546851929 9.046516216167970E-002
0.116917660503023 -1.01701361124416 -0.719595831845741
-0.408202330506921 0.907953750099211 0.593068807372354
3.484813201780662E-002 0.134566961888546 0.784265360127459
-0.303902571004471 -1.45766878093477 0.804708070034514
0.973483819547463 -1.53780197615611 -0.859723171187365
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.77675759099091 23.5371758531169 10.6691216922735
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.10441755396956 16.3539997920703 -5.85169264624968
**************************************************
Configuration num. 149
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.055979455195230E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3385564654097 -8.601121166473959E-002 4.471454473299913E-002
-0.470713819835373 9.61263804434513 -0.518382349819048
0.333259774286688 0.542610432427901 13.3621406257843
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.92709069769334 0.135665979585612 1.15234055843242
2.32328212409847 0.488628893616081 6.23445381257588
3.99462308226801 2.56406399375644 2.78608574424581
1.61968048088485 2.70474700581856 4.33945748714842
4.84915483608171 0.588218500695734 7.84657380795888
2.47045193401747 0.741287764809305 13.0162666029681
4.34890807992489 3.01485156505432 9.39275419372399
1.81842029891651 2.95703335176216 10.8915470220879
4.45105026754283 4.98200888791398 0.934125549652223
2.12699566811192 5.26461218114462 5.82248745240166
3.95634662680859 7.37980065326318 2.52446651926677
1.50054877748169 7.63271363532691 4.00256159018977
4.77595678290121 5.31667926596606 7.56407415371307
2.27037261415996 5.50735194578538 12.6103481589133
3.95612058419258 7.74111983383835 9.10953991900835
1.56590805637235 7.79642874018684 10.8195558376813
9.94745471155705 0.138699128706343 1.10675932395159
7.49353152073394 0.392130772442149 6.17014198195646
9.18560085004012 2.59454927045013 2.69318598639765
6.80684767101992 2.56329823929212 4.26630934778146
10.1024737798372 0.426696822408542 7.90438684929674
7.84315813504470 0.612894437554327 12.7256203736246
9.47578470903211 2.90918144261929 9.31908086585476
6.98903492561029 2.89385831482899 10.9372114708688
9.62769234737780 4.86916756885552 0.763415426558764
7.32580674180299 5.05354891362148 5.90821487053767
9.00277571762352 7.37680661869823 2.27762101664624
6.64863639732039 7.38045118331766 4.14241195743241
9.88623910040238 5.20286249561956 7.59518222906544
7.45204414226671 5.41477196874073 12.4693394359289
9.25410449545375 7.66319723117827 9.13933016353376
6.80014882356306 7.65695297988768 10.6119796885199
4.19811096575263 4.14159155276398 2.39125861326296
2.19350742158921 2.11743821396649 5.81008504190895
4.58082678274885 1.59937190405696 1.67258217030829
1.84804120047840 4.38821602575489 4.49130320136403
2.44166611362071 2.31292634365906 3.04420675565573
0.694942144559687 9.59963759817941 0.393225673920454
3.35452646713839 4.48171150378794 -0.115990461378860
4.33187082875817 4.52629504554797 8.91579657908081
2.38552595539236 2.19952619297196 12.2773096883908
4.94675449443508 2.20769929437948 8.15733355698545
2.05656750582715 4.57220620744767 11.3713374080436
2.74544186210643 2.61233694848035 9.58121437427878
0.868222504100856 9.79890963992507 6.97287438409567
3.60549974833819 5.05065950749527 6.42881112787203
4.16396320430094 8.88661512913247 1.95692366941492
1.87350649164879 6.84508256928085 5.36001218450901
4.25052675733392 6.48447974308230 1.21872714194848
1.61394247471744 9.24869035654682 4.33160264749352
2.33579253668833 7.31669001891762 2.64483489418183
0.855171610940546 4.68458358946591 0.406882923888893
3.23321918107937 9.47747311027278 -0.477608661559389
4.08308881064509 9.35962617993818 8.70099823573523
2.42320572210928 7.04764449328615 12.0767220660963
4.59972498711978 6.95291773249066 7.84561094121983
1.59968120723006 9.32112063929556 11.2542018677874
2.35187077082402 7.41415926647201 9.36245044756979
1.03202589367702 4.79765780753115 6.90353514883406
3.39810790268381 9.66772179154813 6.10772326479124
9.34870919822652 4.13367057084388 2.25395550436556
7.41761652000233 1.87480619339376 5.57957170920318
9.64040428446698 1.77731748542026 1.32210228755479
7.05509348150505 4.19778972809315 4.61252846546929
7.63582957867034 2.20468417698546 2.92245061642937
5.99664628926901 9.40887198581871 6.423640583525835E-002
8.91411446950386 4.81767293182011 13.0626275366702
9.51200932800636 4.48342932470202 8.88438165113040
7.69283011111486 2.16323824177120 12.2711904202351
9.80738076807516 2.02518278577904 8.00973339110418
7.06977642454299 4.57837775885134 11.1089581771560
7.84606431275583 2.75073260199013 9.48846089055713
6.41695886363088 0.263055555595554 7.38704770985720
8.78121232522101 4.79478814804676 6.47767152452465
8.90701312473033 8.95516755075124 1.88714289193016
7.36637737679867 6.59957611708906 5.45399775489794
9.39239710431678 6.51519686627010 0.877084443369594
6.73608957315612 8.94977091238761 4.45807834543751
7.38271989232910 7.11068495850111 2.71879477824651
5.92248902515110 4.70504866469592 0.213889702521757
8.96786200457160 9.86838919861634 12.6188189515520
9.60708289985212 9.24781207587698 8.82950214637913
7.44992415212774 6.96644621656256 12.0330595559786
9.85832927767902 6.76451531105874 7.87762417546624
7.03127418432931 9.24727768951143 11.0711556925590
7.71970261589413 7.32406126555995 9.33456067769796
6.25515753178132 4.84529733838347 7.11860914057221
8.53112837869944 9.62416530827185 6.21258495220920
5.00995979990435 2.05606122018130 4.41893321805957
5.20789106437047 2.59350946267586 10.8246736980508
4.89208392733164 6.81236768623827 3.92949119593393
5.01823754888905 7.43992049312436 10.6549016463697
10.1556214885175 2.20246987975411 4.21802812776539
10.4257885503130 2.55410229593057 10.7249329268442
10.0698937218345 7.11965507844907 3.79942263787498
10.1074894920859 7.30943943708593 10.8005875191361
10.0792686024860 1.03538429356279 4.41262821001774
4.60028934059788 2.66235665779145 5.28268414838213
10.0011552033298 1.44021831013638 10.8596727419785
4.92519046875985 3.10042352049223 11.7209522690583
9.97353375474946 6.05041637563952 3.97509759053189
4.30532115766899 7.27032130086653 4.74168511335117
10.1588951995847 6.20667303985675 10.8473960595615
4.71596711042968 8.26460671952928 11.2416199060324
4.79087163078263 1.02090718177174 4.67264037967552
9.84845257776101 2.75906405992447 5.16207483477415
5.11106880396485 1.68880626419131 11.0738332539215
9.92334442668966 3.18293691085250 11.6141407221906
4.79153025158218 5.68225073817291 3.93454496766371
9.34147120815364 7.56036635365433 4.63184922757375
4.63477189681534 6.38563374926772 10.9205972528341
9.62212384563954 7.78317085128996 11.8180938875698
==================================================
Total energy (eV)
--------------------------------------------------
-811.109448517291
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.326733360407231 -1.14567509196951 -0.777760162945487
0.438673712217398 0.802659931273798 -1.00619732079916
2.32658569186117 0.231494475819932 2.31737932955154
-1.18134649482592 1.70649896158724 1.74112592285746
1.98935330807663 -0.621560325188703 -0.235654159743649
1.86162133799517 -0.446466874264890 -2.44484226633774
-2.38686136841869 -0.133013824058473 -0.785685690572819
1.94013882013391 0.689902270885452 1.71111446423137
1.43201310703161 -3.27262049262694 -1.130968886952885E-002
-0.397756179660534 0.765019283449366 -0.227593758838487
-0.127589126759546 0.840747027342621 -1.77398768819673
-1.95389905217429 0.625658871265133 -0.265507629841653
-1.50141783770938 0.906009911894669 -0.365977208498602
1.53505865614088 0.699589780766916 0.823033434189318
0.589689715223656 1.08923075419183 0.229319866642000
0.170740591067063 -1.30858577491352 -4.583313492145388E-002
-2.35300429282710 1.93718383162105 0.684270527001200
0.273615980883575 -0.715802770222529 1.22974973913323
1.32642632737958 -0.556380767016159 -0.718824987137919
-1.60482326108493 0.898596663001259 0.798340272025703
-4.811831542795017E-003 -0.253232744020057 -0.847308980961932
1.48289205309463 0.685721744780191 2.37717689200746
-2.19161306514429 1.42228277362008 -1.66485173318613
1.38253338794505 1.77761000357243 -1.18908584903181
0.135293902214092 0.288461454039427 2.29337293881577
0.256593605435030 1.03540244881080 0.777665633663424
-0.878024288981090 -0.503858588174046 0.481971619090896
-0.248401566295418 -1.46418584611744 0.359462280682704
1.99229425659303 0.179299117753004 -4.38081202077982
-0.512008723839709 -0.564579309134648 0.435428234390705
3.20418123831216 3.300383776066654E-002 0.775037596203137
0.551706093659748 0.594183175589267 2.93123662092920
0.852465820864414 0.387116138418349 -1.41117573619492
-0.108138333678480 -1.38006624854911 -0.516392278438750
0.807504669017138 0.993004916664577 -1.42866881478841
3.256551400657039E-002 -1.50206891097162 -0.456935651329981
-0.475107623006543 -0.947774688281355 -1.12356821621918
1.11032599824839 -0.251423102878879 3.464604970417359E-002
-0.196969489594914 -0.251031394038646 -0.384906038772127
0.562884157021846 1.96595893836949 -0.130635354863071
-0.358724349269332 -0.108988064075298 1.276362396305223E-002
-0.404968069369573 -2.01320320528761 -1.51783245336203
-1.04304970497024 -2.37677248699438 -2.82342320831924
-0.394141643031200 0.132915091495736 0.579454495816067
-0.416046613926961 0.216935358036487 -0.890387946295143
0.997318866883474 -0.262985960218879 3.328747737998718E-002
0.895351586008991 -5.220403527164891E-002 0.672342391076542
1.17974973318175 -1.01987669018272 0.902308254978375
0.346942259358345 1.69455314207259 -0.181150232450171
-0.147350543474812 0.124463531959149 0.447506132873610
-0.539343622053191 -0.401836695441761 1.10150719151524
-0.892209012002228 0.212664438451649 -2.107125226161411E-002
0.535995746525960 2.344613953146991E-002 0.172484263617008
-0.132072028545826 -5.012602925777621E-002 -9.438814717617243E-002
-1.07822383103172 -0.257745426418817 -0.407919878411804
0.385049210522667 -1.35601089679871 -0.343926144633601
0.604372607786341 2.05360923491269 0.761011609356643
0.191953368258604 0.455281950998015 1.13208883151401
-1.73664105516230 0.728258345808534 1.53688956009888
-0.178255041494718 1.07999455791093 0.937648841343792
0.194672955719327 1.80580872641377 -1.14467626918231
1.26407937990554 -0.251561469017886 0.841418354034335
0.418355760506569 -1.34163236265277 0.518016468495069
-0.878829834699185 -1.96495977089650 -1.74654374883095
-1.18323213054057 -6.621714488314009E-002 7.843333653378987E-002
-1.75952139058412 0.702567654789317 0.893136967588522
-1.34075597453870 0.532549811618270 -1.11452463869567
0.276470511914774 -1.58364987497916 3.32270981309878
-0.442001435237047 0.693046291916154 -1.22946702768036
0.891854938992944 -0.583528684126573 6.917894007034239E-002
0.460208730056491 -0.947849800495160 0.939521227181459
-0.859451882160762 -1.22069665758493 2.08930353095348
-0.566979764361833 -0.294276141197026 -8.397781027804954E-002
1.11582081803153 -0.580538267414982 0.150629697380776
0.685213762981658 0.451195242265396 -0.459671173974759
-1.00682595105210 1.47837080922575 -1.24081917128220
-0.261398039466469 -0.268197237062451 1.35652328918364
-0.195457195448814 0.806800974007413 4.446019615980888E-002
1.47272447704756 -0.592886344960292 -0.401282764043950
-0.203769929684564 -0.362620139751284 0.827109367155274
-1.05305067935210 0.468532155944653 -0.117729096590194
-1.34908432117046 8.332070992063406E-004 -0.626811737535871
-0.127243975406330 0.296334939469656 -1.15009243799650
-0.287774345151210 2.10704791213377 0.801811890236437
-0.721268995008572 -1.84703080671725 -3.41565029667098
-1.93522388721498 -0.250875203700946 -0.639992771929376
-0.713360071754710 0.138129912077523 1.298386430355901E-002
0.545926816329343 -0.269704296050793 0.728520224418030
-0.987038323727691 2.44575041017227 -1.51705832484158
2.79394165402938 5.64726858101088 0.297184944568246
0.238068277746558 -0.292113240487394 0.986880706417324
-1.35036604468110 -2.25135933076527 -2.46895016257509
0.641046069769746 -1.28543253542176 1.18148668776434
-2.25970281636940 -1.34416407830849 3.22668486584186
-2.25190259963144 0.744888279296149 0.230918159967185
-0.106478874978448 0.175876322603688 0.877398045658937
-8.859545993388561E-003 2.08001209188734 -0.226766481171736
0.469190961266388 -0.320065382456885 -0.667874758162421
1.48594462318522 1.85397204370137 0.193956934054735
-0.698840294817516 0.930505969472837 0.839055174767051
9.315799444021056E-002 -0.604414171640247 0.106632239967202
0.176004423909884 -0.353238251396157 0.556214533531853
-0.606800001632444 -0.118895361668881 0.261834697399078
-0.692328582161087 0.592648724252497 1.64174046252574
0.327955129679429 -0.312786989134372 -0.316411448297302
-0.419568983996446 -0.661528265784126 -0.890675298490657
-1.29513038957886 -7.75407485241692 1.53213326376258
0.887633296730006 -1.24774728342201 -1.53284058333100
7.443560617052392E-002 1.08397104522042 0.181173254448641
1.71354993777788 -0.542018182745335 -1.27064529444235
0.712082127722737 1.56786710501310 0.282600802229882
1.01262011426484 -1.18382423557486 -2.62976836651302
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.4609247399961 14.0071056840319 -3.96767055348368
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.7046823452032 14.5955965354245 -5.36836022645826
**************************************************
Configuration num. 150
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.959232522397135E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3115067900868 -9.871338953472357E-002 4.746455548249473E-002
-0.470650995230193 9.61112006583481 -0.518728773743394
0.333181362774050 0.542482763539954 13.3589966950150
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.91043967095296 0.125079234946538 1.11101445899613
2.30306852367790 0.548006166844210 6.27490527911726
4.02286761931108 2.51442068716178 2.79073622394001
1.52434409355577 2.73923716470030 4.28573684631531
4.92250683253917 0.573966507018398 7.86694626250105
2.62074873458197 0.725901630292415 12.8816152008837
4.22434898180944 2.96590612049171 9.40744493101249
1.88141629569896 2.97907752855654 10.9244320673147
4.53218979065597 4.81093425012574 0.964378142101571
2.05748647556463 5.25552046762502 5.71971897058736
3.98698715002453 7.40737268776993 2.49617414910558
1.32318189763758 7.61342966083717 4.06108999025955
4.65573291542941 5.33774959535646 7.53785327005682
2.29735064615593 5.41496321189931 12.6575908024511
4.01647383372884 7.74825385216772 9.09098287168973
1.63816396303388 7.73803029423913 10.8540305035148
9.92355832894194 0.153925339386325 1.02048853611638
7.46299870449283 0.293557915623361 6.18697718118566
9.08111507663830 2.55089685935415 2.74286432458225
6.63416778302820 2.52369644538637 4.35102502426694
10.1002361397237 0.482924975381547 7.82994436753839
7.82627797200812 0.673890997568924 12.7558851631424
9.39966216409378 2.89044465989400 9.33660999204078
7.06743836112249 2.83733607003335 10.9833585927959
9.49377078266459 4.77361745548028 0.864210441542012
7.34419431426964 5.00394923541645 5.93435948949406
8.90888691905861 7.39230536843735 2.20833599845733
6.56252901680787 7.25410019132696 4.13215723758283
9.96647078375502 5.21160770225996 7.59461086198804
7.36074890718580 5.35809451999671 12.4981214839004
9.28927403041525 7.74152521706790 9.18536972373726
6.80425768438117 7.65763918754138 10.7063801769240
4.22727882062805 4.08217324851253 2.33179384870247
2.20690656114250 2.09268258765264 5.64498544896372
4.76672190984489 1.69478645875773 1.59775848600642
1.87274264439996 4.32940011745114 4.46658525924442
2.41201092580680 2.44357649310171 2.91614978164256
1.19639243103972 9.903201672923495E-002 0.749400074275023
3.44843141103192 4.48387027380667 -0.155998074380949
4.45865513308709 4.60950518204158 9.03514040654016
2.44125620155158 2.20095831499089 12.2349831498583
4.95150921433237 2.14802621748945 8.13294338267335
2.01594843404020 4.61946052179610 11.2021488359936
2.62867481831172 2.62733023108657 9.52917187199556
0.807720401274410 9.74167365197876 6.90403379946504
3.58121280746040 4.90481137071344 6.24660102500175
4.05891787444001 8.93328857313243 1.91483770112839
1.99327159629365 6.84110601742657 5.30708968964098
4.45750254554306 6.46695228711312 1.18856542489839
1.53990307240142 9.18684397574680 4.52098800619594
2.31535143873765 7.30379816838731 2.83729454633901
0.778869741798685 4.57431973899902 0.356484707895020
3.66111201546025 10.1073239821915 12.7711398513517
4.15175715304452 9.36354881800145 8.65727142007621
2.38896985694416 6.98593239936967 12.0816729228655
4.65872972670775 6.90412081053601 7.83622929856576
1.63186562614518 9.34016050355975 11.1661963670796
2.45220197542896 7.41579302793272 9.44270382079147
1.06624185375267 4.73836016146828 6.92030184518997
3.26184805830222 9.79158021055314 6.27241248561447
9.35254270831174 4.10348862702417 2.35170310622162
7.32907628703099 1.84312974371078 5.62498553856070
9.61092941886289 1.76186383542356 1.36436760221174
7.18924299101211 4.09191750413063 4.61702941577073
7.43023509633640 2.20656754089557 2.84375534344225
5.91400116926161 9.47821208808575 3.443798844635783E-002
8.39624724591669 4.33828128888163 -0.161735400339691
9.58329855463922 4.52191101384317 9.05545432660263
7.72193791958996 2.26849950844212 12.4042476468892
9.93360113211805 2.06332053313342 8.02321070467528
7.00799317338903 4.44281638783953 11.1502129384804
7.79144652056661 2.48314594200885 9.59579872061667
5.99689109666340 9.79599372979096 6.91867336165786
8.77951775673705 4.68623246426589 6.59774607827635
8.95465852221903 8.89828205300240 1.73898158450211
7.27999922942664 6.57336962120982 5.43135370518974
9.28289273663224 6.36460034779983 1.04796212271415
6.62081152019401 8.86603009039770 4.46128275664421
7.40537564064633 7.00982869774068 2.76481088140087
6.02568468445238 4.42435750573896 0.297296864834677
8.87239197599220 9.91192833390846 12.5010498755324
9.47555545449244 9.27771689450248 8.74934172250769
7.37424307666467 6.88979928873359 12.0933210298909
9.90376805154359 6.84837184347047 7.87543510621186
7.09471638309908 9.26802527168004 10.9711068812423
7.67193854632086 7.28691888780130 9.34568542243983
6.17997541908609 4.89976189265002 7.07116697836932
8.47079188543417 9.62502654092290 6.36365135291487
4.86662978742362 2.10905341197150 4.30748775502451
5.13215117639997 2.47972426656487 10.9813508311783
4.70695345449692 6.85025591000015 4.06417582944140
4.92377344655163 7.38354573238344 10.6168812546393
10.0827634787151 2.06509212094667 4.19452002296973
10.3906137690110 2.40966793201099 10.7056881447703
9.92029263810376 7.04700401258404 3.81969604857859
10.2052705183480 7.19124537068353 10.7021911391555
10.0619073448643 0.963911309123091 4.39341504113530
4.49378685563735 2.48802454142204 5.25337189066951
10.3330879103235 1.35793273350885 10.4856908972499
4.82780395830439 3.20464436868472 11.8266459003689
9.77231111358170 5.98813173005493 4.03456837101866
4.20222063332240 7.28338702393661 5.02278342497941
10.0027716521744 6.13875475143481 10.8568644253082
4.47488687946753 8.17429726600373 11.3425142127016
4.85608819302623 1.01538997863685 4.43193282745216
9.63801782813574 2.46600412249162 5.10882088997624
4.93074764528239 1.45076213954527 11.4057294460693
9.84189495693560 2.56641257324257 11.6915908022648
4.43965807270946 5.71414409781784 3.96733986845369
9.20513474392916 7.79887812096505 4.37679402350954
4.50428681180333 6.37279621180003 10.8068747659329
9.54829831965852 7.64603523732968 11.4621924177282
==================================================
Total energy (eV)
--------------------------------------------------
-812.363360815212
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.346110338841363 1.93954036762359 0.280682383175218
-0.697936412192605 0.819131835899901 -1.93059910756642
-6.986467173890001E-002 0.674284203958256 -1.00907707570113
0.763826092070432 -0.370983111811085 -0.412433334961527
0.787064935636992 -0.629456608178995 -1.31176572821878
-2.24936673862561 0.106961128058320 -1.07228206175265
2.05334710234569 0.703859435945971 -0.537967769016087
-2.47667069031699 0.758196374642747 0.170946169349538
2.17677653073017 1.79685450428395 -1.13607900816256
1.41077787817398 0.938827837813829 2.13423231331931
-2.60379084426082 -0.625790873270408 -0.794715504566442
0.456561003878191 1.45510911748524 -1.482155138678937E-002
0.186603158646205 -2.26119361093502 -1.04871190961684
1.374747313249554E-003 0.663016468072521 -2.01948968645800
0.340552835002113 1.29499696628120 -0.131742288537278
-0.366053163963178 -0.156097218715932 -0.854036270158131
-0.582407921017917 2.42312041869952 -1.32562745602702
0.600202489308075 0.168057586052874 0.411518509269822
-0.889098012837719 -1.08649701838244 -1.33653604672082
1.80850870887605 1.31970627834542 -2.27042332789547
0.169999707313474 -0.946542868981660 2.29926674879683
-1.23230312915227 -0.423056654188064 -1.21691801978311
-0.433179457010456 1.66946087861396 -1.03400763757608
-3.19152435290625 -3.273549283029203E-002 0.728936560031246
2.50731867103234 0.172345323289441 1.10700838936909
-0.269930662983697 1.26400376793261 0.808413324535708
0.478967636101983 -2.33476899930005 2.95644979291080
-0.845945621617328 -0.146800881878473 0.686837685046294
-0.825674207193155 0.715976843828734 1.04933004817706
-0.137086837564223 -1.61845020667506 -0.982988120508412
0.300609005219848 -2.30616832788001 -1.15011912661047
-1.00531351423139 0.157713028873594 0.122341582033799
0.495348232149461 -0.166965419522189 1.01682757361531
-0.325324508579167 -1.12843107496878 0.673807371743357
-0.400956425464952 -0.501872986575757 -0.490548737867340
-1.28630096259111 -0.621002756371970 -1.68847305879435
-0.887462229765105 -1.17683706214654 0.298032670925876
0.690167407865314 -0.536997886305530 -0.142623790549614
-1.43626464939233 -0.513485115729223 -0.789386013021835
-0.670410343491252 -1.23280488355105 -0.870507200581882
0.326408127705873 0.449004608755528 0.159232624699469
-1.13271830090940 1.38869020868715 0.724403317946779
0.311550077920196 -0.789711421457765 1.12038167176679
0.654878488140107 -0.116394238367635 -0.457209109780562
-0.165821133005863 0.654320900335091 6.511699177907571E-003
1.50539223599560 0.793108406894034 2.25767223469167
0.590772732034434 -0.706518913296168 0.728791226322748
-0.208656012212253 -1.88399785645085 1.81364470946715
-0.220865300094484 -0.278072990235327 1.14907199452827
-0.720093973187723 -0.566503903077320 -1.61301432276185
1.31410235011683 -0.298125752286227 -1.76796943602495
-1.10527993866914 0.373591067040569 0.135369286852474
0.874136210093109 -0.836585049103854 0.373400979541812
-0.532625089983763 -1.72061237305928 1.77139514816835
-0.194674502196066 -1.01204675421111 1.45007702117879
-0.884326288638728 0.944377399708432 -0.194648146273461
0.906490169840636 0.330528379018988 0.471836495018901
-0.212495594131003 0.247172828911222 -7.248190807091054E-002
-0.759710324248268 1.16726018870612 0.276558150020510
3.01588708867954 0.210674234506309 0.806619852450855
-8.407869160021497E-002 0.476195525378149 -0.217994802900579
0.779612823210012 -1.91007653510335 0.857670194147708
-1.805288491263250E-002 -1.22100778364520 0.330611461092293
-1.28733577378211 -0.761867232715905 -0.544467983737021
0.342122303671406 0.264673082959701 1.99068627537423
0.443715036210329 -0.553409601375524 0.120229452723251
0.574456777488420 -0.880986368354544 -1.43829082190859
0.269065910650884 -0.790322634252479 -0.724217395061912
-0.281789267591835 -0.531912015468707 -1.12861606637854
-0.105297612034847 0.763885599109404 9.509716131171607E-002
1.03721291650040 1.73408670607826 0.899249432378781
1.33709692137628 -0.135563554484313 -0.509269482037474
-1.42775686752725 -0.329337595854624 -3.455203081075729E-002
0.308816033346363 0.218451970749952 -0.346650115128601
-0.146548160141920 0.707527447021885 0.325181258168848
0.186636946606926 -0.402249859025786 -0.143139378734010
0.449353257720385 0.367147925581503 -0.907950410376018
0.406077055688666 0.878143575145040 0.260031668967683
-0.565314185534197 0.112979597602332 -0.517076703775737
-3.08451276146638 0.310059787634477 2.00599548675076
2.50203687828589 5.757344102737404E-002 2.41800732039217
-0.445965068297837 0.796207387482199 2.175442897505536E-002
-0.142571155680512 1.35143798944228 -1.09250575248764
-0.225214971643186 -0.752145397748543 1.918147195422533E-002
-0.797699827795919 0.199243103575213 1.448574452263256E-002
0.360684911256139 0.458499688795699 0.698727953052622
-0.709979179791032 -0.338774828916579 -0.287111960941650
-1.71400746036997 -0.627362296495683 -2.57238663727576
0.980709408783768 -0.263594023641781 0.837703664749752
0.909094236019406 0.470245439908614 1.11466597052107
0.863433961849132 -0.680503905542654 0.873111626568640
0.641437640336625 1.29298656574197 0.688367286664983
0.355261775717183 -0.258512492297780 0.620214317505963
0.720111586309138 0.514595961720600 2.59543375508833
-1.84667696260113 2.39242338221970 -1.05748955336640
-1.18547863227149 0.699437772190149 1.912900085156097E-002
0.139145378992424 0.477144504804481 -0.450888786030894
-0.460916493279156 0.434102008077109 0.184468764979654
0.300861261945113 -1.17451276098611 0.519814027107919
0.307261722249612 -0.875955016467242 -1.02074612211644
-0.422549661788700 -5.357733218990179E-002 0.269333246709219
0.821189403541746 -0.611736039410336 -1.71187864079309
8.468635431439689E-002 -0.638223411511204 -0.403307819735105
0.743470078586365 -1.41245355733810 -0.630924224790695
-2.886691127363218E-002 -0.127077026375359 -0.175791083877609
-0.282868233454624 0.339502446838220 0.244807138191182
2.130099170888446E-002 0.889437659766366 -0.892661787956815
0.664452474511087 -0.106759865077616 -0.962778779934923
0.675009639740955 1.70821762589878 0.389213752201611
1.45595151131416 -1.61752734525256 9.531033904489560E-002
0.644529383897886 0.326260528637767 0.463862618862633
0.582125923311549 0.293012146589011 0.467085533679583
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.0430826133578 -2.32326865581131 0.715083119036639
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.50485269311276 0.543982378675156 6.17751240603284
**************************************************
Configuration num. 151
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.959232522397135E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2891295780152 -8.787015445945008E-002 4.282057553438745E-002
-0.470471391622233 9.60445472439465 -0.523832111320246
0.333259316930311 0.542609687764554 13.3621222879569
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.90149256302396 0.157285833488098 1.07429934662445
2.31948883014958 0.549055115268856 6.21755626281703
4.00448368597471 2.58870477524432 2.78606356822558
1.51914301421434 2.70522777853130 4.29946882954382
4.97960391103432 0.603237840580495 7.89248396964121
2.67702326254979 0.759268931425715 12.7706274436319
4.17789556775124 2.99070482495430 9.41216541911977
1.73375801176532 2.96811092547966 10.9244476238261
4.59020960865350 4.90329686662257 0.942003629207324
2.10157773864564 5.18190664207451 5.83119359689849
3.83655770218009 7.42077455033167 2.39675157033574
1.31645318637842 7.64442361581376 4.08954062467579
4.67879887198384 5.32062801447172 7.53870350594227
2.28411552044464 5.42287817743895 12.6073942133612
4.02265185184894 7.84541450030047 9.07491699913984
1.62192807918116 7.65637320275744 10.7479093008400
9.96722570416796 0.176948397769621 0.951067406942045
7.48880279883992 0.317331698289380 6.16461372161791
9.02848084939873 2.57504340284373 2.65566569095797
6.69574515807524 2.49907843389844 4.39431842997551
9.97048612792781 0.493079932411176 7.86681465995966
7.81787389586106 0.655956203236317 12.7050974462785
9.38830951106014 2.95471551198266 9.38449078553753
6.90941288710150 2.86574254983270 10.9227100079248
9.53420027535915 4.74956025047787 0.848212415856125
7.36909286073489 5.06713253718147 5.90572322120121
8.84724896145651 7.36694514728427 2.26210474172343
6.49958373733424 7.30011060594385 4.07883212790852
9.90091306313385 5.25790552622080 7.65603751373552
7.31277666867899 5.33896750023565 12.4449819033484
9.31005001365066 7.74496972978741 9.14764883138956
6.79874562043548 7.76010355434790 10.7108508037859
4.36523033970992 4.15303678053931 2.38429679337370
2.11230312889643 2.04292316814705 5.75355426407929
4.68440598622503 1.78177624454606 1.65857276655714
1.70244160140636 4.27991308621026 4.47802697725145
2.32725530152093 2.33214746084184 2.78719891256598
1.28687050199526 3.501800574348378E-002 0.719353464093283
3.89612054480274 4.98292259584548 13.0753368447035
4.33226328151408 4.54766006349223 8.93613874538999
2.62707059097130 2.42353680744981 12.3197544005856
4.90145595273391 2.13165816836069 8.16097014604980
2.01925263362112 4.57696103923573 11.2436694443669
2.58239681321396 2.52858498290668 9.51731679410056
0.739894043056864 9.73764539150162 6.82509115999655
3.56872834040455 5.07420593673509 6.39404970056203
4.00195647021394 9.01468592091115 1.87253565525172
1.86041304267865 6.76886116550592 5.37745687255595
4.48864061766976 6.46464535739046 1.10511749721604
1.52006917365433 9.13724786760356 4.49084922050844
2.27702193546315 7.44666693686854 2.69850767124276
0.743533472043419 4.55676844764816 0.343323440273424
3.78161142295791 9.97204909801752 12.6382455547778
4.08722480436274 9.40213284076028 8.70582623757782
2.23284351001982 7.06846577722604 12.1774609968182
4.61386364337876 6.83754467691254 7.89707150126996
1.77187745444100 9.27551457391446 11.0481891795296
2.48116417562702 7.37631272746437 9.39559376610196
1.02120532542718 4.80629773658794 6.94269017573322
3.74577665150767 0.252735837618915 6.83337124722505
9.36483525892122 4.12495752301624 2.38252194386907
7.42475328103273 1.84419101346459 5.72595392799214
9.52907876782019 1.67089572777523 1.42442620965782
7.06768704538295 4.09729878984139 4.60963376229780
7.39162241383114 2.15589388023555 3.00326334875295
5.98148795740165 9.42623029682453 9.322643007366321E-002
8.81165923187552 4.79116261159613 13.0446313704633
9.68317547047471 4.53666545800224 9.13453458804941
7.72207370377553 2.20897829493421 12.1952181758697
10.0476647121217 2.19602685555183 8.03519763171886
6.94921447467871 4.50027616024589 11.1227044931786
7.77951356279705 2.37116907283201 9.66027908653849
5.99487554197741 9.78138184255773 6.99767974763720
8.84371610495835 4.73536537164519 6.56141358328562
9.03979107444528 8.87484574003855 1.77509397934369
7.28279807499917 6.66033957860224 5.37876420641112
9.22783390184980 6.29172183862071 1.10069672314368
6.69924423540618 8.90815815867581 4.44866451026111
7.26250572923122 6.97022921191061 2.70381288515958
6.08990756749195 4.38631739847752 0.407901764751024
8.93271455651776 9.90361492676494 12.4860307441607
9.28802467239603 9.33329884843065 8.80787129822155
7.37236600536053 6.95808344595819 12.1122845101522
9.88190027370505 6.79417822988125 7.95832088980947
7.00017527109717 9.31160456988269 10.9110042383328
7.71490119108523 7.36658428051662 9.46300173987139
6.10780127038735 4.80751288306923 6.86869346077645
8.47204124791688 9.63703901132304 6.24876776501326
4.80119323840683 2.23870542408708 4.37896270087500
5.10867617139342 2.61004758930737 10.8831514321229
4.77651802333747 6.88373125471830 3.94000988564597
4.97757363247647 7.42024149966716 10.5403907449420
10.1161428760075 2.13007962186117 4.16724690336257
10.3938907434088 2.31508478972579 10.8845638284290
9.86758184976407 7.07407137958203 3.81351042745359
10.1358670654713 7.10966148009904 10.6536095935663
10.1645927020994 0.902386536230089 3.94410919874804
4.37049614863872 2.63932008097991 5.29934122443279
10.3497829887426 1.07855962513180 10.9160058478608
4.73799464546512 3.20092863945789 11.7387406366371
9.82863270449502 6.02226770713069 3.71608918825515
4.20377222475156 7.29806180803935 4.82809656312594
7.660210739294923E-002 6.07381240549187 10.6372641031864
4.47212640146643 8.05779450235678 11.5087047469131
4.66153010724581 1.11251277140652 4.51453310166750
9.63758788603672 2.24498874681320 5.12400381677904
4.82781221261204 1.64946765639171 11.0654784976916
10.1370210904887 2.88914857787584 11.7918641524444
4.71231361656132 5.75517460539006 4.05933028697247
9.19230749120586 7.42523925796647 4.60986042484195
4.93239123585937 6.30183216372881 10.5289148235527
9.68023183415211 7.29791118756715 11.6489107438528
==================================================
Total energy (eV)
--------------------------------------------------
-810.359471498097
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.432456241540536 2.88129540175204 0.193351956096765
-1.36515789816259 -1.50124244632713 1.35805949744828
-2.14665393857053 1.72447958149324 1.15329385282282
1.38273581977748 -1.34421538776882 -1.58218550082921
-1.66052555954977 -1.68074296556134 -0.859862200024123
-0.518971521014505 0.385711892615700 -0.247019807738465
-7.094730161481738E-003 -0.227960666136504 -1.97923375415796
4.29337580987444 -3.356719882429145E-002 9.026732503305417E-002
0.727984025406600 -2.81049500560493 -0.699312284341422
-1.80675221611590 1.26083868999390 -1.93720929452939
1.96980433945024 4.937780274175235E-002 -0.945422431784416
0.167076013529541 -2.32846135657070 -1.28111360137060
0.911552800093204 -1.93172613142229 -0.425192095833252
1.54557539495914 0.591818130719363 0.597987634081911
0.504758742612373 -1.31348978237130 4.378639529705187E-002
-9.048405196916388E-002 1.27657624219371 1.10275317506152
-0.225747835913767 -0.747961486643438 1.85195770588188
-1.34851487551372 -0.824412426474332 2.17914124466683
-0.206665672428857 -1.28875420520266 2.92581756054236
-1.59230243303674 1.66784131341686 1.03397364190228
3.53593975200905 1.45412870881315 0.938448049582263
-0.185085479380150 0.352656570200739 0.133329119581660
0.206090507526342 -2.35972526829202 0.430948937206546
-0.539873874591888 0.199753362130698 0.637567525639568
-1.52769293926841 -0.260490194323680 8.384429705824800E-002
-0.244253516498421 0.505947615078441 -1.28473938835839
-0.128632989278453 -1.13216476716533 1.21124167082033
0.757532535629424 0.889094477986012 0.992564312600728
1.54979944451441 -2.39426728406192 -0.490523446353487
1.73811534778580 0.277307811741529 2.26444460662000
-1.49242263948025 -1.18211636144300 1.18637972622378
-1.27237596330185 -2.02583723521681 0.991193066438038
-0.501073871925909 0.605066382977542 -0.437191319720092
-0.206970644642786 1.80730625615209 -1.87361238856169
1.68949440850803 -4.06284360540518 -4.04017545097146
1.15798073335704 2.00679817180737 1.24989109218226
0.637842772934335 0.395186867740661 2.50403644722079
0.257170975473311 0.255383987886787 -1.34372183779628
-2.42670343993556 0.889700480737396 0.251795324796146
5.275349440346019E-002 -0.136320844445937 -0.260698987023697
-1.26517259367881 -2.84642525114227 -0.788791570288384
-0.667917722229062 2.93174603275740 1.05417739174670
-0.739847865292183 -0.158556744209364 -0.618721091883452
0.303019912741717 0.909870701495191 1.22159260277212
-1.22127650221599 0.513727988797019 0.616107501506470
0.745687089474942 -0.974944802342103 -0.253677998532659
0.471031771135865 -2.34212212926852 1.31007115490243
0.360911752093210 -0.830497608239921 -0.187135856834223
-1.31256948911490 2.99539237123814 1.69260162407632
0.395995994019276 2.10527664650872 -0.442298233088828
-1.93901344209898 -1.02453899334754 0.979839327335717
2.18961671318321 4.304699616230781E-002 -1.01873251763119
-0.806887909484934 0.567544430596251 0.243743704165895
4.444743991525241E-003 1.375686981589815E-002 0.283668001868511
9.598582140105195E-002 -2.27430846753016 0.254599291328298
-4.860290192256850E-002 2.89440774573871 0.226425376652290
0.311349862735221 1.90549729667335 0.850316364705843
-0.419006572688101 -0.221701359787233 -0.170396665924521
-0.926247644501198 0.418193576232983 1.63021687752930
2.20040676359916 -0.294711725674664 0.167472060054077
-0.555974978202857 0.294337345903043 -1.55777481817580
-0.450666457973615 0.504359220811083 -0.846078192080001
0.259594761639754 -0.149261163097684 -1.25589271685658
0.378367417291359 0.600725988723847 0.464754395234858
2.32230305782496 -0.147383564527523 -1.63299147768826
9.797097613103083E-002 0.527904021442703 -0.572561091178590
0.105342145277773 0.552054350929055 -0.282826841319406
-0.571810268787968 -0.245720333480472 -0.459776691251258
-0.682603385928640 -0.614882301699888 0.758650134419079
-1.51934856168221 -1.73819639809468 0.951138183426734
0.460124111738878 0.183616751235038 -0.370389933143476
2.10912369840210 1.35622986911724 -1.73008639570443
1.32561839801946 -0.648894277826723 -2.11748693839747
-1.84285694248774 0.379893665499856 -0.487164626171750
0.180191246649166 1.21759438407166 -1.65639660056586
0.147510153338692 -1.69820394056418 0.590075742236802
0.138659263744048 1.64267168147294 -0.281169670165832
-0.380458178852489 0.165074862532818 -0.546727390630801
1.33174125859244 0.504916113653575 -1.03386687283690
-1.14102036790208 1.05318506020413 -0.469949867784927
-0.206374637178247 0.151335663955789 0.712870377883453
0.368433996720042 0.299603134921182 -0.875318700853194
-0.682815749056332 -0.451783342874153 -0.818712501482055
-0.173732999719251 2.10492650398215 -0.513542830486982
5.796907676698541E-002 2.11744877364884 0.793136250607025
0.710400072085163 -0.550533289956659 -1.45213791612016
-1.02333009030831 0.416576054791006 1.63493015275499
-0.203837350147285 -0.693566812999941 -0.605619473816824
1.44570984368128 -1.71639840603040 0.760821096823861
1.02923507552591 2.27658888240308 0.522736013394610
-1.77673758613758 -0.370978263696291 0.568433150246191
0.216325509495547 1.15939438281203 2.44499586186305
-1.47924343010614 -3.60399791203636 -2.03264116380157
-1.79098970609552 -1.76876697743176 -0.748427722947496
-0.366438040853755 1.54881584579718 -0.955726135968366
1.73344059178899 -0.777634156076861 0.967712673671654
-6.261787523621108E-002 2.68688781109724 0.875090039901986
6.487698378293881E-002 0.403789528456432 -2.247443757184433E-002
-7.117217009709154E-002 3.31635555329547 0.215341839227756
5.197981581403074E-002 2.959677126597450E-003 -8.551491571390477E-002
4.943111402746286E-003 -1.78736318725873 0.598345194240322
0.595779912512041 -0.252951479681376 -0.691736283151440
-0.977755140240862 1.02117627059220 -0.630226094136649
1.28766123077618 -2.21212794734039 -2.21313841470685
0.169050760027546 0.904397433216890 -0.233085134031925
-0.447409643383892 0.110820789750011 0.544374770792713
-0.656661060307630 -3.20988253899174 0.672440198029844
-1.09748954362164 -0.675079443984196 0.360144763059855
-0.114508297035311 0.979332205527118 -0.442602295239373
0.432783898616978 -0.236141547082418 0.210459596073393
-0.510073487342740 0.494194149905926 0.750728614450480
5.546078970079561E-002 0.332137796735583 -0.536410029111059
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.4531866036848 8.08531042965935 -22.6607552478748
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.8593318403186 9.26052947594476 1.02504547216375
**************************************************
Configuration num. 152
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.959232522397135E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2552787774666 -6.448275264463796E-002 2.478904887987965E-002
-0.469326250953468 9.59107912975339 -0.504869016345134
0.333270409888745 0.542627749215231 13.3625670631202
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.95496619080127 0.189111449436356 1.09923008049954
2.28875748639061 0.508685177620564 6.26643832453475
4.07805435122385 2.65247233666667 2.68417710053196
1.55555361136954 2.69593167283131 4.33697722537740
4.87042860145555 0.539028096453573 7.95353277370259
2.72053219668926 0.678607447450954 12.8137276891687
4.22505735051061 2.95787224053370 9.37596909031847
1.84160098798890 3.05842872228130 11.0692174788446
4.56847449723861 4.95783990955802 0.926273886737195
2.02288764072856 5.12864692049273 5.78921051065898
3.78489948970287 7.55980443139427 2.39714163862755
1.32558957469822 7.55162882793273 4.11424854713123
4.60239392686709 5.38661371193761 7.53911324916062
2.32432059270408 5.49195959113788 12.5842517321647
4.06233701044124 7.74077381258566 9.26093361833375
1.60510984408214 7.69695580020306 10.8724803002313
9.93968721978751 0.194636628324540 1.05755677509162
7.52365855444613 0.310994420486777 6.20792502421770
9.00405718554430 2.54529350432607 2.72180248693268
6.71658770006853 2.59435179108219 4.39253199566920
10.0272436561232 0.478264484573929 7.94628996215510
7.73680422228126 0.667303234506961 12.7013058498051
9.33921031079392 2.85739152205264 9.47690216840108
6.89578062064024 2.90666484264390 10.8155540349232
9.46312025004369 4.76813403459723 0.743560542420490
7.34771635032225 5.11893369002651 5.89357683624026
8.91260725603870 7.27144913106673 2.35962543237523
6.44570010009439 7.46359674089946 4.02529171744319
9.94298268299841 5.14914262521526 7.67748256912891
7.37927160583289 5.45107984231410 12.4642434013925
9.20614932651092 7.67439857101474 9.04626288294024
6.84118047338767 7.74106058543216 10.6769385367683
4.34979376156478 4.20255379483543 2.27681631891450
2.11969521462254 2.13913678769955 5.82091361667785
4.66766254625954 1.82500831424541 1.45028178681765
1.71335751189791 4.33767372380185 4.37328609708612
2.53124119352123 2.33269762871358 3.02594234823783
1.22143897800369 0.129451470738029 0.561915444733578
3.78135969008667 5.09609361518818 13.0432690783412
4.40260160079117 4.57611041339366 8.94090484173502
2.65001594110599 2.25515875589420 12.2299635336685
4.79701852615567 2.16526544423321 8.04180753017542
2.10678298206558 4.63937013165096 11.2796717499880
2.67099765071786 2.70461244104460 9.58207427439715
0.837568700499800 9.83462589658215 6.96162703976825
3.45525043004621 4.90465987704991 6.46146081745587
4.05254009240840 9.05128992341442 1.93501784984662
1.87724812508670 6.74581560796902 5.39360477414336
4.34218774555284 6.51414095557167 1.15281144905290
1.47838273804123 9.18110569074030 4.42318287765786
2.15847829245919 7.23522744630668 2.71737279615794
0.771132282667775 4.61544070034776 0.232978531607897
3.79379981771318 9.87806481386903 12.7851011024273
4.07098961119937 9.39863492116816 8.90431804276558
2.34417524870824 7.07653656675154 12.1421434263190
4.64228978013684 6.93084015410740 7.89976950282533
1.84632628715130 9.30651813369267 11.0638168565055
2.37979905394269 7.32662485050234 9.40764738808499
1.16129575904538 4.68717932927320 7.11342559820287
3.35678891417142 9.65232452781634 6.21744372074436
9.23972922210747 4.09131686672286 2.25802381410322
7.44864124469639 1.83896399221255 5.73159301630203
9.44741362135727 1.68747043479939 1.38837858682922
7.19445446499175 4.15557366588103 4.59272572658035
7.40106848268970 2.14647349303845 3.01582834499692
5.97780132520091 9.42307466021117 0.120271877122752
8.75139461445711 4.77225805327711 13.0383660656876
9.42509468852011 4.43694021852572 9.10269745530549
7.58700909541954 2.16575288173079 12.1061181610708
10.0351455672251 2.03681105510164 8.17561092407189
6.94827174858067 4.53523706291913 11.1704777930960
7.66942230590184 2.54306009793031 9.42971413634807
5.91846082002217 9.73799599962752 6.92740260728920
8.79244186525318 4.91113972417924 6.53505958177193
9.00819850293551 8.91852841288767 1.88410453918664
7.21054887874222 6.67117402006644 5.24184304677872
9.10054933615899 6.33560471977065 1.01233810905527
6.59205940893258 9.08106838143102 4.39823518802680
7.31701327648035 7.23641145677374 2.71421243534108
6.05167219002266 4.54531286466225 0.386976773270462
8.79875829497754 9.93412291057236 12.5696751232481
9.33719901711089 9.21597959991044 8.80395711744855
7.27128515693983 6.98925207682593 12.1083323389739
9.75361620303659 6.81052568961285 7.76759814217001
7.04476381915006 9.37225460466122 10.8006918368743
7.63890676372170 7.27006755138468 9.29356432007600
6.02104345001392 4.79636944475852 6.80038772177032
8.50216765326746 9.64542147080730 6.27078518119897
4.92910138087304 2.29512481883294 4.32139591009553
5.10426607103741 2.53936047391853 10.7987342581341
4.71039263210120 6.98577664335257 3.88347578595975
5.12357818451084 7.38138345822692 10.8284165801320
10.1640693738071 1.96747179833163 4.20105072708567
10.3733738729411 2.50454852910475 10.9280862160357
9.85114058681261 6.97160093827117 3.93941281625541
10.1721126866425 7.19132407242593 10.5902300236091
10.1437327894384 0.767383375195323 4.29034786232155
4.44156848909667 2.88744111655993 5.15419296650919
10.2888506175320 1.31836692429639 11.3185282450493
4.97193897692763 3.13388413595375 11.7301052660707
9.70031994568392 5.92332640662985 4.05112887000210
4.25975874986858 7.56661314870569 4.77416477361409
9.94459689523612 6.11432252159748 10.8498573423568
4.38587695675934 7.73041858880607 11.7138570104338
4.78294815256923 1.28167255130552 4.52933909531749
9.85692574331182 2.15689925399091 5.17488943335882
4.81560832633739 1.48398030709695 10.9464415818270
10.1037325014381 3.10654066028756 11.8204074056786
4.56224980935646 5.84387874065084 3.96174266222637
9.13006649370232 7.29957011096044 4.68205202977583
4.86768951547776 6.22931649279020 10.9127112248202
9.71537109172682 7.71289560569476 11.3628723074272
==================================================
Total energy (eV)
--------------------------------------------------
-810.891712411725
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.621491722899091 2.66244899915235 -0.213697722146122
1.71959830257769 0.614261751221365 -1.44898626867679
0.671354723595729 -3.738552682962586E-002 2.03239672014146
1.85040829781892 -0.762883669654777 -0.594383393217991
0.720556897010089 -0.751725014514836 -1.42336126697960
0.358575073248213 1.48358761509797 -1.37486343166982
-0.173248746419354 2.68218190719589 -2.78835093275358
2.15993761247554 -1.39057866710775 -3.25552522102709
-0.176347374303613 3.901869915855768E-002 -3.33351589745306
0.170760483587567 1.58263744705757 0.184558032892835
-0.348787079374697 -3.83231681485320 0.141878115670551
-0.348126540331008 0.777995616495805 -0.536349754465409
1.24460235024713 -3.05423937439760 -0.933881036818761
-0.151333495559015 1.15945928972180 0.795282884091304
-1.24148034056299 0.133269686440028 -0.146168308603871
1.14080129958774 0.695075906483613 -3.45469565807896
-2.26341855911624 -1.22597304912883 -0.409363847497409
-3.21375055221190 0.650816335060917 0.967022062757111
0.433174816668537 -1.29908890722290 0.889752141718488
0.409705962716256 0.215096990635766 2.37470255840107
0.931652234735247 -1.13891576851505 -0.855010189147679
0.547948362867256 -7.724322992043711E-002 -1.52676898098455
-0.169512013300757 -0.584414492527273 -1.78182967079544
-1.10440395610609 0.240072148397494 0.693187993050816
1.24517252193277 0.253240542099206 2.09757755132969
-1.89820977343415 1.37568524656124 -0.894108623826372
-0.630562862671837 1.93839525848328 -0.424180109391461
0.426839430138037 0.287124976591077 1.25719053340429
-0.960698367309570 0.688444661706504 -0.116490820577030
-1.41810221010592 -2.55466907387702 0.999002074398864
1.06407031067441 -2.89992071648113 0.976663047095266
0.377542987482433 0.441990573589900 0.334530250349692
-0.816918979208865 -0.721861909087949 1.66559363423486
0.307993015209191 -1.29987729566956 -0.746264094759427
0.707219117590679 -2.36061964833487 -1.50374797856248
-0.159687061968408 0.181435536979602 1.39380462374247
-1.16022480289789 -0.214961665615251 0.156352624100578
-0.119311438225796 -0.558358832464166 0.991986505064914
2.30687194687263 -0.173076874975116 2.46334913102140
0.173011104209374 -0.441053926860286 5.426206721370020E-002
8.899144718773724E-003 -1.23740140770658 0.987250916258378
-0.455223433264950 -0.549264061485257 0.735947662425502
-0.983909199384017 -0.716913129042453 -1.66252001286510
-2.49400170019837 -0.102474719901970 1.61958311525537
-1.03547678260578 -0.799252143559556 0.748094551050503
1.54514052667161 0.384412206461349 -0.285011985432597
7.364586840143565E-002 0.269079568430676 0.872944074911697
0.549266617126163 -1.47865822081902 1.04613412794046
-0.848604619550376 2.51690717823816 1.04946590351848
8.384730138966574E-002 -0.185200182944484 0.369105143383322
0.921865781197183 0.611972028876441 -0.298594913375524
-1.01294507965326 0.161216145670899 0.733074365653139
-1.61211046746045 0.345432305535521 -0.611012408117990
0.428555926141292 -0.729160652116213 -0.935632650460199
-3.924381673197492E-003 -1.00313833358323 1.50155255560922
-0.397058270470497 1.73820911307427 0.761326588905406
-0.150484264478310 0.421984081069846 0.447163150325402
2.12038306167176 0.518964353927217 1.07051320384510
-2.41663137243958 0.711471857486630 0.273529665129123
-0.411647590762796 0.707115914391735 0.549692858597406
0.224307886773323 0.142979672159576 -0.751774010214558
-0.546927837852780 1.58827851912895 -1.31918645838947
0.395861882104476 0.779369047443049 0.162212062446958
-4.496106645040282E-002 -0.304375231101568 -0.333759850894738
1.78968003522823 -6.603661694658100E-002 -1.29649338148742
0.114488568134158 0.141877697531015 -0.228859126803291
0.352763068555977 0.110819584179123 -1.16845083604879
1.20559604930581 1.17324901739001 -1.29202263656551
-0.133413249099366 0.274866904494234 0.543715569375647
-1.37169114915520 1.98399623682438 1.47142876450746
0.540086357479423 -2.768741616462832E-002 -0.142748535648679
1.96369094470889 8.314355255201906E-002 0.501882368427078
0.165074955365594 -0.306726582726913 -0.187693426104333
0.459308084071682 -0.852233765843320 0.149805747923482
1.36681018378537 -1.09488647503265 -0.880288668113182
8.933619156678496E-002 -1.07272540484363 1.25180842730321
0.719708853515643 0.510917616386428 0.302713186943309
-2.005400695194817E-002 -1.19045271514832 -0.273059446856743
0.238474561408473 -0.724042366941900 -1.26867459685870
-0.283836732222217 0.726744851786618 -0.616588239108644
1.85192707991504 -8.144883648343822E-002 1.74684832028668
-3.043291994507050E-002 2.20861207716155 -0.570414675418353
1.54125393514525 0.970184805011912 -0.561405949864559
0.672867028984839 -0.699789349345403 0.584582794429540
-0.161644433240704 -0.548663418572544 1.06333420305547
-0.933890866154490 8.896692972800431E-002 1.17418475345878
-0.436952571487473 1.17582445827639 0.930155594803553
1.66809388330211 -0.808520046511928 0.753311604150967
-0.163802997938626 2.43930524748401 -0.128252394336663
2.08362757879210 -0.421129859736729 2.28269844999185
-0.985962606842909 0.176692450959096 1.00630631503695
-5.62758244535198 -1.81831925627093 -0.630263551425567
-1.13359450894619 -2.27270987373985 -2.61202506114178
-0.515627461101777 -2.58016486699668 2.15293242456726
-0.617543371858833 0.671534009985206 -1.64841039640895
-0.977169231565812 -1.75432625995021 -0.906201753212766
0.298388710937143 2.38932517272666 -0.826337342943294
0.394210596588870 -0.485123077567127 -0.686928247564985
0.134517669718821 2.99428195100487 -1.13343895045263
-0.911557613928553 -0.296288839047000 -0.375067394950984
0.469652423187927 -1.49901439173671 5.742755368734432E-002
0.346690756066394 -1.07426845856287 -0.790062278861163
0.361537079735812 0.757992435591084 -0.493558777575042
2.26500301416307 -7.617330773571554E-002 -1.59780372822145
-0.384966161803431 -1.98604929998807 0.457401186449019
-1.49635869191560 1.01934949205460 2.02510336530927
0.468101705182852 0.167116199999805 0.263991173650925
-0.932056227734334 -0.232674779870867 -7.994576220481036E-003
0.124221385645247 1.64498712382665 7.897619908948232E-002
0.145036674842499 0.758079779043707 0.481998367857716
0.923005986127571 1.65741840079984 -0.336046797446967
-1.47486932918390 1.31498979882264 1.95547345483074
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.711107959295765 -4.11313387125888 -19.3212341486390
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.97987808270293 12.3572772997962 0.282780008846747
**************************************************
Configuration num. 153
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.959232522397135E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2304157346683 -5.840117237804201E-002 1.309105213555073E-002
-0.468218309771282 9.59195061348652 -0.462094833361021
0.333406828745765 0.542849865116129 13.3680368140238
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.89522234063729 0.288641981918268 1.05979797176857
2.35782857732924 0.384982788162243 6.25495756382448
4.10240353233916 2.56397774970558 2.72310928759108
1.63315641689174 2.59576035144141 4.31963827385917
4.79319035423964 0.402216391171427 7.99230965017692
2.58369679614072 0.687042066982708 12.7912380174654
4.17480281965289 2.97888007659132 9.33469094695644
1.86431395562677 3.06605892676516 11.0641184232564
4.45692504073305 5.09401425102572 0.840777733084258
1.98346690323640 5.17135425327100 5.81653411172272
3.82852839736785 7.58824396462563 2.38620987552812
1.41866232994439 7.45962244970050 4.04081945277994
4.59295594656109 5.29949255840048 7.59090611288158
2.23936211519171 5.45707396444467 12.6450955428855
4.04464236097734 7.73573248970081 9.25676393779699
1.61516773330401 7.72148310816291 10.8276049999105
9.87448497612652 0.123000906699282 1.08556713157448
7.37834253270385 0.402472905647897 6.29207306180185
9.16472325699066 2.59512171221863 2.76558937591071
6.76054706428813 2.67606891869140 4.46922770630052
10.0634415899654 0.499350304313712 7.89024513714169
7.80608476949595 0.639074497746705 12.5931029458115
9.29529170621011 2.88763703710859 9.47074640928328
6.85663129860819 2.94446507002317 10.8392394498352
9.46085165511278 4.83436945707767 0.769981064652079
7.20517009792094 5.21132556917981 5.87201367619509
8.85163139075034 7.43964190526057 2.34830026031205
6.49840042112520 7.55852558876458 4.03501209090039
9.85852216673937 5.23840572066383 7.63630124511006
7.28979602339787 5.33221612636706 12.5241134003321
9.17322196592838 7.66901089813352 9.08283021506805
6.88291327499640 7.67302113912437 10.7492109748444
4.11409040586041 4.16122822739465 2.32654601032573
2.28079225087026 1.95187662396893 5.73836314729171
4.53314763357557 1.91654467989831 1.23677031203877
1.70546559105600 4.26954014426706 4.40958086088824
2.56828260064904 2.12746990459644 3.15182263165112
1.16326357691208 2.622159097944345E-002 0.618562197455283
3.33895119873897 4.45210376856208 -0.210277943414455
4.33485112474280 4.49288084870750 9.06015646571916
2.47992865089020 2.24942472618362 12.2593397942799
4.68260306450767 2.00889340399258 8.19606012009954
2.13286853029417 4.66221865692782 11.2971993155202
2.53487504994239 2.69441494917181 9.64513104786483
0.883500794826941 9.79996657754790 7.11021052127346
3.43191022912294 4.92846247602718 6.51010689866777
4.09362116096605 9.19057044740005 2.12252825395314
1.99991129667405 6.66811357436673 5.24722893175572
4.42101599140432 6.67922933454537 1.03055980837017
1.52580163648137 9.04553221928792 4.51989167860861
2.25295408007083 7.25211823186373 2.64113798713562
0.775900821249294 4.52588856598366 0.447772117392793
3.62778639105106 9.89332698811111 12.8509390514102
4.06272749729396 9.43071045743717 8.99416345896280
2.45057785460103 7.08054285466757 12.1598247230617
4.55319982528255 6.93934215653208 7.93066897400238
1.81510550056468 9.32238240418313 11.0299962425210
2.53554416398415 7.37168046014554 9.48371988266038
1.03915941830739 4.81587944116741 7.02141298070642
3.28340514456415 9.58255579577558 6.43104517071977
9.19109895315669 4.06013272968013 2.18975053482211
7.25507734972615 1.95362553825998 5.88983737791017
9.51671431947320 1.69853808726526 1.44598464178959
7.21137849095645 4.21732009348010 4.61637019269102
7.66217113009184 2.17540624328424 3.18554521194929
5.93759015922131 9.53937237557554 8.683756269748598E-002
8.74113783696899 4.79704158483742 12.9037419230545
9.59705229038812 4.53231450132922 9.10459632385929
7.65305565953497 2.16740939019301 12.0469169312368
9.91580331235348 2.04695624972214 8.14133009294237
7.00926378978173 4.53575323781247 11.2127161014079
7.67231147542926 2.64296523674465 9.48005294624150
5.77265132713429 9.69077454714412 6.97355930036777
8.67520098665339 5.02172584165187 6.57073413549934
9.19275480732810 8.93824526973280 2.01960806530655
7.05457807943138 6.74884341614122 5.43157447349523
9.21144205745879 6.45244679153753 1.09328852454078
6.49200157957770 9.05128266930791 4.59096837358296
7.19039821041768 7.31200893754022 2.53904590013334
5.89090673591131 4.79142957868370 0.366958869648242
8.79526890130157 9.84509705200132 12.7073962869536
9.23217593712727 9.28189617621405 8.89728272837859
7.46393070344068 6.88614434263040 12.0719138169675
9.79710193285222 6.89772968595210 7.90400819740681
7.04091610775361 9.23201463155035 10.9422932562129
7.57440229399911 7.27296353642042 9.31781334871978
6.04737169451759 4.95986796394258 6.97961572781468
8.48716198293816 9.74926969765236 6.26592143832361
4.97185317812531 2.36178777821324 4.28773072778745
5.08960966253709 2.46302071264659 10.8581506064310
4.73998722140381 6.92005120924048 3.89381989751342
5.13050444754393 7.31142807358823 10.7143814900020
10.0355546690406 2.06125045060668 4.19843854414423
10.1880453843473 2.57076470934089 11.0156258864759
9.82889956294678 7.09723515074637 3.91097979676604
10.0623285987347 7.12944062367483 10.7179346174172
9.79600788114293 1.06284608867100 4.26068371982086
4.33357971345327 3.22686155822441 4.75977598522515
10.0922649083145 1.47314400203049 11.0079211720272
4.81196276909831 2.96532216800592 11.7785688329198
9.43724768904667 6.01375197611893 4.12024948133454
4.04489063973246 7.16737087993883 4.74879720375491
9.99389556193598 6.10439559490098 10.6551081525953
4.67613909873687 7.79345729194752 11.4358704309492
4.88045575433814 1.43849382917497 4.87539132910308
9.73377297669385 2.66636830345434 5.10279677610260
5.21924298842466 1.38392344813471 11.0340054647785
9.73895985188206 3.11259579723135 11.9264528624778
4.87144331442092 5.77170638820029 3.65349249154391
9.32031232907084 7.76600014233791 4.73579703247886
5.05700454330476 6.20540831425717 10.9602822203469
9.37529533051880 7.42630874523386 11.6085638355374
==================================================
Total energy (eV)
--------------------------------------------------
-810.515448704067
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.17826346925972 0.278870239368020 3.295727656941241E-002
-1.57455242136979 1.01887021006220 0.168303049325823
-0.545231479468982 0.699739874900065 -1.73798065353509
-1.67903923749247 -0.145712864916701 1.89600850721037
0.834710583796886 1.79402660769712 0.584534517267428
0.566477972449955 0.366909614317736 -0.632065361638239
-1.84389145545495 -3.22983506863820 2.60194314220849
-2.89427102053707 -3.685592143723564E-002 -1.94473512092448
-3.62560018542390 -2.48717578667814 2.57959757450617
1.84592296016698 -1.24095832804454 -1.93307167088323
1.67496088372991 -1.59757073137125 -0.224782028241176
-2.10254381651105 2.14706635267139 -1.91552229994951
-0.365865023843522 1.18274869148380 0.805229366650536
0.281523090401290 2.69730299376628 0.955152625495938
2.50164090450415 1.02531166928894 0.332561644599989
0.151257638614329 -0.692535646405374 0.482177447375859
-0.872433249658335 2.29259577794418 -0.338935816471808
0.121830969524346 -0.265872921201744 1.26952755109413
-0.838752682962060 -1.68826553671691 -1.07017814077699
0.643331937476801 -0.962815453392129 -0.314197932215515
-1.42405593540204 -1.64858131677821 1.53871096906686
-1.06316449327648 1.13577467146781 2.19815365109332
1.48228186451042 1.69211487351560 -1.91111326742440
-0.769548654143771 0.125802763832073 0.643538277082086
-1.42953366480995 -2.224371298518104E-002 0.324850537909043
0.885384943727294 0.771059129377732 1.42769835621702
-0.219803520149909 -2.16504435584630 1.08129916562293
-1.84662741871396 -2.20746796471444 1.00894044821523
-1.38422228996562 0.923741386751836 1.27294857578322
0.325655405137520 2.18859055708542 0.672263129069794
-0.919941273703368 0.925632224386140 4.16179132955513
-0.893491226280411 -2.03168780674540 -0.587803001260051
0.802421499882133 1.80889847925281 -1.67077773101246
-0.359468722135332 -0.246749439367766 -0.146518355166651
0.626393349857223 -1.54538762172668 1.06616526803262
0.255180474314435 -0.171384252738371 1.91050634764786
0.980396138283587 -0.566500816925171 -2.34431502996446
0.867242608011100 -0.549152285295803 -0.137232849038262
2.01289584035841 0.587296188173752 1.65123373005310
0.955953380505114 3.70751177837779 -2.55757975811336
0.945975861648633 -1.61684739063991 1.96131872924214
0.168375770347102 0.283883075763183 -1.52981985685552
-1.31098005340736 -1.18452768555918 -1.61346450425815
1.11817707284756 1.197607675802565E-002 -0.770209861849496
0.773042536955047 -0.508583082494885 -1.62485437141931
0.952564300900810 -0.233215811175930 -6.603840357397704E-002
0.468448091480629 6.330532424428632E-002 -1.78168575632385
0.742525019396076 -0.921802983221995 2.21138529954661
-1.51300416002900 1.76364922397189 1.65942084324018
0.146256490390221 -0.206451904670382 -0.241657357015467
-0.657311936820137 0.222437431773012 -1.546200785964563E-002
0.704623929354086 0.863419800654566 -1.62919168306093
0.261468107756821 0.370407460754614 0.546872705828432
0.219627188349717 -2.69472919748690 0.724863190804089
-1.75606890701835 -1.42742895302793 0.277558833069736
-9.321012315433145E-003 -1.31386296513254 -0.741244880783350
-0.353815273672194 0.961031126236309 0.753677567325084
-2.98594917254167 -0.672834708664421 0.901151879687092
-1.46136849015630 2.398229765978387E-003 0.833902070690541
-0.100329204466577 -1.00836808414388 -1.37089395066796
-1.893645006151917E-002 2.41014041010888 -0.616216940585665
-0.207552775438428 0.655510253111234 -0.908550901407688
0.602702306706459 -1.17541751753336 -0.693946287807809
-0.427142978328018 0.800723809942981 -0.208120115043360
-2.18275843221510 -0.206022082482790 0.349751545914667
1.701374157644473E-002 0.175249330865984 -0.835787523507925
3.05850535086864 0.610299557549523 3.04536320524326
-0.173355310513162 -0.955000804441145 -0.987893036948800
-0.180508910427509 -0.707044823857700 0.631317751279097
-0.775790380659167 2.49245990745279 1.70926283808313
-1.30066653557279 -1.40040379002526 -1.91996893937780
0.454289052208225 -8.301079324663072E-002 -0.607955835967003
2.23629773869003 -0.462707972359987 -0.440580430762190
-0.332029294136711 -0.614030259440691 -0.316557950389536
0.188760250221216 1.47678423324829 -0.964874717835844
0.350359725331522 0.772630023491582 -1.81304116713538
0.351474335365928 -1.16458162585089 -0.665068073602234
0.612726702190593 1.32655534261761 -0.690045938779794
0.771573068673711 0.160198570059906 1.51905043874168
2.84809109626029 -1.53556450243975 -1.04310148503386
0.518888593728206 -2.899573456195904E-002 0.731455668011379
0.461252901959890 1.08602106447419 -1.96302467873651
-6.146386411859889E-002 0.602308229172019 -0.108711738509290
1.70487523949107 -2.55085568089879 -2.83848939525113
0.109555341598417 1.55503737921714 -0.259489664149320
0.566643289407572 -7.764745300152227E-002 0.118365974478459
-0.270625914344953 -0.735641998898932 0.160752786530009
-0.517997845760716 -0.764449330644634 -2.667853733031778E-002
0.129594573066499 1.34230567726421 0.839235246086154
1.41087391851998 0.309384042985370 -0.152709065593799
0.227220222817516 -0.391570749194648 -1.18788461636906
0.832233093601455 -3.39032147305478 -4.08227767115307
3.40992061418682 3.77793754804227 1.64097824219392
1.16459192969120 0.888992843612047 0.704844296421589
-2.29279547877009 -0.982839665940203 0.692892251439406
-0.444323602517932 3.51797719712719 0.251985491825876
-0.335102160715442 -2.50579758332941 0.556185754688452
1.32868034160840 -1.37442513801980 2.523654793792751E-002
0.220666571997496 -8.694125257103624E-002 0.820432097071266
-0.518323847340276 7.589983912498753E-002 0.438966185307349
1.11152104502538 1.45885428927776 3.082335219510104E-002
1.18807294619400 -0.548109733206639 -0.386405463913429
-4.683709027087272E-002 -2.74558609146783 -0.117268363827178
-2.20609704289205 2.57163443467114 4.36466693193329
-0.718190292944482 2.634090028911820E-002 -0.299198923658114
-0.373317217069742 -0.728675884880460 -0.561384483103273
-0.761763378798505 2.001149071290904E-002 -0.195313316342791
0.431509510381194 -1.07735539964290 -1.23043414370165
-0.675158820574445 1.84365249460719 0.728898529024535
0.928421214907735 -1.09603329468656 -1.18991667419889
-0.311604321745730 0.934345756005001 -0.519898822108657
1.56739464799279 -0.139452067023281 -1.19164472359380
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
19.3852199810785 23.0085186385224 -5.30055287573616
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.17129482012215 15.8432530661100 -1.77343208012869
**************************************************
Configuration num. 154
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.959232522397135E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2190708423171 -6.489579549935805E-002 3.611829013861423E-003
-0.467606899641816 9.59702424209840 -0.430368126318333
0.333709118990659 0.543342051251846 13.3801572230071
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.77546341175074 0.237619230971698 0.988326103832827
2.35025611189386 0.416095356522321 6.22467912354087
4.10962280987502 2.62567020342185 2.64541021463501
1.70219305841575 2.52628126946649 4.38698348615909
4.86416874174866 0.353094892841188 7.95701396382599
2.55626857231051 0.728752828875743 12.7094580463780
4.14858258323461 2.89514966775758 9.42021652691101
1.72687712059502 3.07284069475633 11.0796698787902
4.40760047585211 5.06539919194572 0.897715857893539
2.05876359520753 5.11202065837164 5.82706509153289
3.95126819351245 7.56621091674650 2.41170794427571
1.33169422668774 7.46468011748385 4.05371344777891
4.64824516801636 5.25280258759742 7.62888601872892
2.18142885569933 5.56376178127360 12.7204726261454
4.07530002407765 7.69959717273013 9.33174600119922
1.63827213873816 7.69505750144327 10.8536138841505
9.90926230884607 0.209758085460272 1.01826617313050
7.34195513543637 0.462971135776498 6.31738124837497
9.27519207908073 2.56276557813694 2.73093597853982
6.78059591208352 2.67568819434534 4.47678081524011
9.99569324100045 0.490168381557241 7.91771985516587
7.75029478770806 0.627719132755028 12.6981167134590
9.33494823121343 2.91128100054796 9.35520003810054
6.79800965467135 2.85605200683705 10.8816107752775
9.45234170974219 4.87335222088110 0.840260855494274
7.17218059926352 5.25244083775328 5.93719483216928
8.82458729025539 7.42008945533821 2.34282451569782
6.50126032243169 7.57665588586798 4.05205202835173
9.75076929780823 5.27612533498723 7.66700608755467
7.31955786065716 5.33070510718991 12.5582266766583
9.07623143852536 7.72615137198267 9.22414311452402
6.87670438544308 7.60952533682644 10.8046843360862
4.11592757195808 4.30412584615047 2.21425320267517
2.31505801679321 1.93103454217960 5.77835794977530
4.39747873917209 1.81874252692864 1.17960609154712
1.72576055058113 4.14339010566883 4.61894662110949
2.64102067220780 2.09477117004524 3.09325315999149
0.706124255035901 9.48726588123397 8.267413498673923E-002
3.35837028624147 4.39832415739461 -9.009515090432295E-002
4.31619948008580 4.50576370436823 9.04036059094416
2.51950371149871 2.30769026000255 12.4029962112487
4.56061573492619 1.94600776865939 8.10926568876705
2.01475444138121 4.67114425307323 11.3218196215587
2.59279763426866 2.61612413242466 9.70414846697940
0.861449585717774 9.74912915801804 7.08437462002396
3.49145470543315 4.98593339932654 6.60074055476538
4.14528237057399 9.17675855439051 2.06784035327593
1.97698407897667 6.71051632386158 5.38178556381979
4.38221331210163 6.67742846817299 1.16350815765316
1.62373483510500 9.02884816998526 4.54156915406793
2.30013344394391 7.28566999366147 2.68421536601876
0.797891427935993 4.60046801052409 0.490318068100977
3.56404134181855 9.93740807855571 12.8441262603394
4.19210377213076 9.30130112497800 9.05684476384661
2.28368270820795 7.06866690627084 12.2526430795579
4.51140121915111 6.85664086151813 7.92572488227430
1.79780385297412 9.31581980322579 11.0219891691626
2.44055716631009 7.35909231345410 9.54848100740205
0.968493929789627 4.91254035501841 7.03132464850048
3.31870971112108 9.45372795743096 6.39327257442126
9.17517570293272 4.10856126487738 2.24008515568878
7.15945157864412 2.05843489459554 5.94467218008075
9.52554333104408 1.80093602106496 1.40590174181539
7.19902123576459 4.30615124451150 4.57816956973287
7.71305178161555 2.07809796865702 3.26969148649354
5.85494405335669 9.56495134611825 5.325849396970429E-002
8.86383935664295 4.88590475484785 13.0701543722441
9.70596874740813 4.44415434896816 9.07541135948915
7.66839488563798 2.03416567721042 11.9853526227359
9.95013324691886 2.10494607178448 8.14804116469192
6.85751591214564 4.47160586382199 11.1561384886484
7.70881794151015 2.70571407898233 9.47040169562882
5.90331949877633 9.70508246350890 7.11526724307866
8.63849609166221 4.88797156725881 6.57281240998089
9.29714443128490 9.03699266296347 2.03287609241324
7.04486690520031 6.83324486960717 5.40973290665517
9.20183727371663 6.47001117997627 1.07683251129917
6.54502882310719 9.06868150069563 4.57323850415974
7.14104979499417 7.37194296908470 2.53151422579903
5.93183592236125 4.62965677241485 0.399807762661576
8.80899066444618 9.85269357694551 12.8036876167267
8.96928610445093 9.30261908633417 8.72497874433649
7.57808820576857 6.82504572784665 11.9942694159370
9.83733614705981 6.83465220049229 8.00064286760226
7.07427110991343 9.25138810674777 10.9481258068423
7.57465775085937 7.20876613447664 9.36461331697309
6.10650830659185 4.86375735004293 7.13110589781198
8.45565921093323 9.73192403402097 6.34203872255628
5.05195835079388 2.47800803089314 4.21559199462304
5.05983972342078 2.37189436256268 10.9516279657848
4.85815228763801 6.90402619237070 3.89060644575009
5.09701443429791 7.14957951915443 10.8058393266069
2.536968603627646E-002 2.09859924747564 4.26186844352387
10.2289718276942 2.56611079778481 10.9688278720972
9.78707707684917 7.08539461892125 3.83877270550919
10.1207986898442 7.32188196736944 10.6582650913300
10.0057559373037 1.03071552937808 4.35338090007172
4.86958245248570 3.42127962473678 4.74029378376220
9.98949644679766 1.66615528896015 11.5443855315073
4.68197829827238 3.06546066222099 11.6944558934538
9.34583677639056 6.10894615960639 4.20348199738031
4.58139254861463 7.22496160937538 4.94838395832101
9.95095040795488 6.26375678815275 10.6462349220218
4.78799490468480 7.56041180605513 11.7159445775750
4.55999057897373 1.88059684253878 4.87776438346353
9.68748202702205 2.47652326654132 5.13764272125184
4.72881659108025 1.32474363376547 10.9657190778214
9.59521812536379 3.19172784652437 11.6309886489098
4.68572994069647 5.78706209446489 3.95741654392552
9.47041139193642 7.70233527588708 4.71182034074707
4.94114775278319 6.05055937970165 10.8832450334762
9.64827269097605 7.77087902984373 11.5776202423932
==================================================
Total energy (eV)
--------------------------------------------------
-811.197789711947
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.405772429380322 0.810082065871117 0.668153897277440
0.224006421823878 -2.95396619013739 2.27660935699360
9.883260603987316E-002 1.26606912696827 -1.74156559939462
1.48020636265034 0.364153267348034 -0.330636680304984
-2.15877528677360 0.559214824598767 0.904609233216562
0.398114336017404 -0.713299014803735 -0.230119517561803
0.609776055789170 0.136953703027390 -0.970142744657669
2.25270171884269 -0.382536905862033 1.767634070945658E-002
1.64542091206200 0.366644317774881 -1.32836745098818
-0.531679388491431 2.29373226557696 2.82937804709594
-2.29718963902492 0.538416179072252 2.14987447272402
2.70348079121705 0.734175891046796 2.234178871470038E-002
-1.00230157890773 1.38202121506072 1.88284358575010
2.60193104359961 -3.55040010085335 -0.349199107701371
-0.423148246372361 -1.71693913403852 -0.614682571596415
-0.544534380447411 1.60475195453151 0.705899421711584
0.590446863033111 0.638938014100528 1.98646852822347
1.90032282909102 -0.659873432075023 -0.635511841922769
-2.65060125734822 0.302435977632356 3.69640272521464
2.37809881813973 0.506609977264328 -0.976073844902826
1.51646379311755 0.869307467959173 -1.48448418770291
0.644254253908843 -1.32619142720377 -0.911363252072490
-0.308482521159294 -0.158113135221433 2.15822231606842
1.11109524878004 -0.251522497726082 -1.38244261936859
1.33743092062473 0.334661700646295 1.69681216909834
0.994647171765111 -1.352920592296531E-002 -0.301882239707722
-0.117475594097679 2.38373824328698 -0.595171746609512
-1.656820321518815E-003 -1.35295086019876 -0.402758891171095
2.00938053837442 -0.583124753850923 -4.424467620432453E-002
0.709216581135194 -1.31086728841478 -1.08231220312569
2.76952452704750 0.361347867696456 -2.35745340387568
-1.89252882577563 0.852263543747884 -1.70352994719334
-9.115302948389681E-002 -3.28737348594333 3.88226280417769
0.596884223602002 0.865411343496916 -0.103829552845694
0.869813732581961 0.966591730469462 1.93964545283901
0.644715571873980 -0.107305875903515 -1.13453676891455
-1.22190776954072 0.491140618519440 0.374188806252882
-0.437839758591345 0.304932711741746 0.592928821991488
-2.48324475397973 1.71147137584825 -2.11369051372615
0.501688937992594 -1.13597849109728 5.420140995533963E-002
-1.13405543819247 0.666347443708108 -1.59843361627683
0.108468036106927 0.982747726937208 0.783894047085361
-0.535182201481625 0.399227472223828 0.730197341483519
-1.87481609065313 0.274068705593572 1.19056000785394
-0.811422401931780 0.349651717323566 -0.749310958551901
-0.883693892507600 -1.30568819335200 -2.37068233310437
0.264459717565235 -0.923526660072213 -0.581221704715633
-0.343784082337108 -1.25160631905102 -0.997698969385219
0.264270246439772 -0.815806616403677 -1.68088562243309
-0.999229687925169 0.126627330443733 -0.824374853711452
-2.114538500610696E-002 7.473842151790809E-002 0.559789610991235
-0.391423756067902 0.675397354252866 -0.194891220196737
0.300304267106005 -1.03971197699176 -0.359317025309263
0.289484027966207 6.714434803708878E-002 -1.35662956653540
-0.391973845288474 1.05175250792441 -0.109983196270261
0.234123632414271 1.13131371708667 1.47589899400096
0.147895919870636 1.36372157570693 0.766634305563249
2.41517009762454 -0.743842273405283 -1.50511258005636
0.209535742256675 -0.246566283691967 -0.719287845782798
0.656777423507440 0.383010782608243 0.124981279823695
0.125839080369666 0.519485082000422 0.777714649702597
0.327245889370765 -1.24658101087602 0.225607901069576
1.55972646418624 -3.06711913588186 -3.29747140877190
-1.12785390044717 -0.220056853489367 0.663953639641215
0.651740514960265 0.701419162502771 -0.405898031053195
-0.887834933095697 -0.253551772059495 0.559754162828315
-2.58913811548427 -0.548572136684506 -1.85697919018026
-0.612437094197972 1.33516870159866 -0.301271317121924
7.226682007646555E-002 1.59356300958035 0.690845256989895
0.421867716949415 -1.37273493055394 -1.39721046610467
0.680741128931148 0.908031420346497 2.40322556555184
-0.741643496590785 -0.236039038561753 0.691336056252068
0.949844071709186 -0.556291838238074 -0.310448842960744
-0.885880291376422 0.462636978776802 -0.136790425240535
-0.950883768909622 -1.53261997848022 -0.579757892798675
1.00463888632920 -2.03901442429786 0.845193672135697
8.461192746947070E-002 -3.806522725875303E-002 -2.253360874826076E-002
0.206071934203706 2.97062195847130 0.852813458806047
2.03987011204006 0.101103608638038 0.845981703962919
0.195841894978877 0.526266629089451 -0.508288501789435
-1.88930812177226 0.122370989943365 -0.735076619214910
0.324874174177360 -1.52990735882805 2.28092165749537
0.311838769549272 -0.204836684623283 1.65110072662431
-1.25407280998715 1.65005502288721 0.668169570463130
-0.236330574728637 -1.14835634946645 0.999452215830215
-1.15534098663692 -0.369153580234622 0.620074749081738
1.18601653343334 1.520821546006344E-002 -1.49523559620348
-1.85624425422740 0.173305965428731 -1.95778704864667
0.340451144815450 2.04422582862947 -1.86150124834613
0.177902998253704 0.536846189064971 -1.72945754512504
-1.58481623614791 -0.228490758625202 1.39794617981390
0.234194751616654 -0.666791801721042 -2.01480017996582
-2.12084082026102 2.31725582443041 -0.733858820247640
-1.87245995880746 0.122734608135649 0.363025147347022
-1.43297148453519 -1.26622599000543 1.49822538910171
-1.38189194110056 0.997303110417989 1.28865475092125
-0.285662708528040 -2.47311599677196 -0.134565333883761
-0.704643750509146 0.795580979058622 -0.133207471210716
0.381617753159456 -0.675520571399928 -0.820231499140768
-0.420969917869109 -0.224583055714643 0.750999407955245
1.12315750383288 0.226636208435708 -0.328385804708519
-0.701696399575557 0.101855640425795 -1.09900142259761
-0.229861992029091 -1.13898319597648 0.374968302630375
-1.09342175869959 0.959158347410670 1.64298015649507
-1.14661332387950 -2.53326550584587 1.64650011668003
0.537707600658110 0.129343608262896 -0.538189779382260
0.405240842126558 0.136201609593344 0.599557166641158
0.693280126794322 0.641588251567298 -1.045892896186760E-002
0.524651276730014 0.981394486686246 -0.528451384490278
-0.310841086662966 0.317874349802765 -0.412625940561473
0.234906460087106 0.381770850923558 -0.149402880354474
0.326506438795366 -0.533765130343794 -0.479305933830916
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.0836301592131 13.5048755673214 4.29992128290901
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.6474426153692 1.20359565441382 6.088192321008870E-002
**************************************************
Configuration num. 155
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.069415374228187E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2163227359891 -6.569931466901159E-002 -3.845995482496672E-003
-0.467639999165078 9.60291217393084 -0.421187336006348
0.333766099880323 0.543434827000867 13.3824418871623
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.78023917409166 0.220959628002090 0.974210335715338
2.34578484874267 0.344308399137309 6.21352491844882
4.10399324091860 2.63632347270587 2.58120955442175
1.74703547385343 2.54820348509077 4.40685947400900
4.84120163109720 0.359295071738540 7.99275202003568
2.54670815976813 0.741834645482514 12.6593177761214
4.14816528346534 2.84861991659760 9.39140001078345
1.73741166255377 3.04993599839855 11.0251928233816
4.44404032694723 5.09813316223301 0.846909558361885
2.07938702808781 5.12487507230521 5.88455312877396
3.93749682148274 7.56052137704990 2.41498779452410
1.34859121110246 7.52629793149925 4.10431805130194
4.65448850101603 5.28231758449839 7.65115454506744
2.20584194502721 5.57167426182241 12.7272030778824
4.10744692869238 7.66813652481612 9.37716012247586
1.63089890087863 7.71677147660800 10.8950933049711
9.94174368951450 0.231481514364800 1.00537938615670
7.38090957566330 0.481456522340412 6.30488881077531
9.28904850344218 2.57680490410116 2.77837451658293
6.80652654887289 2.66109388639376 4.44474095197467
9.99073980893592 0.465754065798494 7.89643047166115
7.73357308695112 0.589837005718551 12.7085386458684
9.34714036404367 2.92733240646006 9.30445720161751
6.82003846922146 2.82816220561498 10.8517563340360
9.44791408700442 4.87104530154500 0.867191358713960
7.16987539283780 5.22387019953334 5.96408426836256
8.82895070825867 7.43088284372149 2.31637959436075
6.51193623288350 7.59129038280462 4.05836158659270
9.77298077627353 5.30565824965949 7.67637463207434
7.35571879455568 5.33003461899485 12.5339777881979
9.06484522632321 7.75912695612287 9.21206735927502
6.82894935036974 7.63424094336989 10.7926473599039
4.12547883467445 4.21976661214073 2.26355183310649
2.39294730911629 1.99132180486882 5.77427892196494
4.37041889734767 1.83148342597583 1.20224530085738
1.77147684242674 4.17069497747208 4.66093944930327
2.57800225274563 2.12976830978315 3.12747797378273
0.713785074530568 9.46602460034636 6.195914856143930E-002
3.32245366190025 4.50063680483400 -9.057336332088188E-002
4.33312469636847 4.40462313007828 9.04533939955131
2.54588119834925 2.35380985627547 12.4180619876561
4.54607188653464 1.96764663676301 8.13301188640679
1.93878596638217 4.73572509456247 11.3419208960659
2.56045913278257 2.57674002350534 9.74269893064978
0.831834666172148 9.75667472048360 7.04813252470655
3.54245309672101 4.95369697856039 6.53245187597231
4.16260621964310 9.12271949580757 2.00614040333134
1.90361085705039 6.70443710812521 5.39459838071577
4.37396006594802 6.63328613203850 1.18003358047433
1.62803026511004 9.03646335067543 4.56562432610435
2.34251712701889 7.30858106878613 2.72285724990520
0.767023538612292 4.65234957612209 0.430863249758475
3.53876776888176 9.92465166512295 12.8061204540983
4.21872276210549 9.27264866545936 9.00128030009248
2.23898189426038 7.05266097710204 12.2644362597839
4.46560638192850 6.84952952571017 8.00243124447704
1.73285674812021 9.32255227051671 11.0507323402187
2.46341105580235 7.32162818397408 9.56317186324506
0.976787806879252 4.92263127146638 6.99310170522484
3.35952499104480 9.41490950112055 6.37285062968115
9.24004782749747 4.15609377254192 2.28780093820389
7.13347512508200 2.04057475279556 5.87525800527331
9.58881962531310 1.86007709671633 1.34137536675978
7.14929695217210 4.33533988792281 4.58302230705179
7.78068059137266 2.05828171178362 3.31099663001553
5.82175437949607 9.55727837964699 6.995865537563048E-002
8.83891793031382 4.86359756442276 13.0616872738409
9.69712058555253 4.44910154164873 9.06790990038117
7.65837843029866 2.05992367235958 11.9843811047262
9.97402326400323 2.05127912782786 8.12783514625860
6.86488822199149 4.48958045275325 11.1871827296341
7.76291361806170 2.70141236095377 9.48287890774965
5.98023753105933 9.67873174548538 7.11348910612724
8.69278401891829 4.87824808147238 6.57164172796344
9.32756167099831 9.02273221329811 1.99933900311983
7.05300340017961 6.80779202818024 5.40536698609212
9.18412256811492 6.43783592482893 1.02855895419704
6.59473114990460 9.10726778707876 4.53998368986754
7.15652924403551 7.38242034413225 2.60014821066472
5.87494483859577 4.59933568360744 0.372953743741742
8.78362798840191 9.88573835489540 12.8389237423051
8.86377836641651 9.27129863009958 8.78130187753404
7.56713401241344 6.83615929630725 12.0268563741074
9.81833094155974 6.90147622540289 8.05398108556023
7.10501560701229 9.27572330516553 10.9544388353871
7.54099803002617 7.21109885385676 9.38175947900941
6.16348575701015 4.85170118458351 7.07340488065197
8.43826580751459 9.72009453996735 6.35963608863796
5.02836325038964 2.48628485674557 4.15850646670078
5.05823277992343 2.38957945557359 10.9326160578130
4.86621829313267 6.93319132163728 3.88772336083827
5.04671767133580 7.11552176168475 10.7566185320610
10.1655020990710 2.00278956284540 4.20910804537262
10.1615762691139 2.57436521139736 10.9500900339938
9.78017525974611 7.04270786214024 3.80743752911299
10.0803609574142 7.46937432502742 10.6831697121357
9.91977561991145 0.879616172273705 4.25682753739130
4.77559107090326 3.45015639768779 4.35475916744158
9.84398875395830 1.54554178782429 11.2063961267457
4.82759796807461 3.09316424927187 11.7783298899052
9.35994857670303 6.14652616183589 4.10212475083687
4.40746489551743 7.40306429373062 4.72117450636248
9.82596880899129 6.20227669716920 10.7269641364923
4.39165158435211 7.60690347578904 11.7918621664445
4.63601912122269 1.60992673687061 4.81111586492849
9.64220288060299 2.43358730131322 5.20040667636364
4.84274856447025 1.37789400735251 11.2098486155960
9.79195142184746 3.34532047622683 11.5505140324471
4.93327155135780 5.83394228804070 4.08129857637808
9.46171436066623 7.76328398963990 4.52652265393465
4.93932874836638 6.06640409140327 10.8379607165182
9.54118597081501 7.82635053606583 11.4906338160764
==================================================
Total energy (eV)
--------------------------------------------------
-810.562009062935
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.73780115255936 1.71467926562535 -0.142811962019691
1.59926224273266 2.29202145849542 2.96518173865706
-1.10649005964899 -0.498020725282184 0.716523151487322
-1.82003262708495 0.641504990631120 0.202080124293312
1.07908186773950 0.269683958857482 -2.31094645634727
0.191057903887867 0.510231064578285 1.20781136379240
-0.927471299544465 6.180908878147143E-002 1.92027211855573
6.653834068069304E-002 1.19676751656330 2.66621765603338
-0.334557695098137 -2.66199398342970 2.66829091539793
-8.923031186101379E-002 2.22223498733110 0.123691177203105
-0.939989711911579 -0.777136103203762 1.82453478459854
1.33624774033749 -2.18047845448053 -1.97043675106060
-0.158056014467422 -0.877432236035507 0.635686226699611
0.758221412176635 -3.76786285810027 -0.306534700949030
-2.53144115063130 -0.108966261550972 -1.73944895744871
-0.709069143494995 0.405222404976877 -0.762039322755745
0.185804639666715 1.16489709696944 1.41472694852748
0.574513729616425 -1.34672543608848 -1.31600962782228
-2.15085162635897 0.149028896735595 -0.774541225686076
-2.874657825536005E-002 2.03570592207230 -1.48743944396968
-7.846196423359997E-002 -0.625990205576760 0.743339057176758
0.955054915117140 1.30166021611058 -0.939544980767648
0.564897796388310 -0.829250130862809 2.49799947139066
0.907225877541557 1.28266823316379 -0.635604098377870
1.00048876116089 -0.632594025079084 -0.226830412580600
3.55375371234420 1.48382589940165 -2.97987286552392
0.169937056548489 1.39186242052016 -1.04103133281211
-0.564926173314516 -0.873549272851963 1.40560168874171
1.82216428184989 0.291229830081984 -0.166197889315326
-0.704861893408249 -1.54232026382790 0.181645889670861
1.29750549150185 -1.14898545593963 -0.127382100162963
-0.731760910439386 8.119078780834567E-002 8.746506762087607E-002
0.461295179920378 1.18874857533927 -0.718023560220248
0.300814517516689 -2.90972451692767 1.54069741900921
1.21769064365130 -1.37052361845583 -0.223167904367264
0.208102736806100 -0.568114290197240 -1.36839979735229
1.18992596169269 0.172891913953534 -1.86092754358621
-0.213584268083134 0.524339074494811 0.338773805273040
-1.33383264321614 0.672233026762070 -1.60585336078144
0.819532462750579 1.58095394150741 -1.47655924598185
-1.35218802348371 -3.128111617335968E-002 -1.97038078431462
0.659895303144960 -1.24246866345987 -1.05445863961000
-0.366245868562015 -2.01496761749680 -0.567834908150195
0.363574417075302 -4.454412316683660E-003 -1.15569194592490
-0.281082811789818 -0.234506264229070 -0.399607960685647
0.658371120065151 -0.516228235446336 -0.398260592885445
7.357691706019197E-002 -0.293123325573607 9.104523490506058E-002
0.330377246538266 -0.902610903345416 -0.161962573686664
0.137007297447312 0.967929717963496 -1.34687830304339
-1.17224236360778 0.182929441949584 -2.00605695669885
-1.28325646665183 0.278828978078666 1.08194330582010
-0.393087953221541 0.207317413997904 0.578074312646272
1.59300714568506 -0.646175189408733 0.479085470149746
-4.301657985173864E-002 -0.840274126242796 0.902004737544980
1.731192932502595E-002 2.73045791326290 -0.332182580207855
0.884031242579432 -1.020315921604289E-002 -2.058534691152500E-002
0.585763663638005 1.47098775324616 -0.345860262816936
1.40094138524681 7.876553306700010E-002 0.108732821443498
-1.14455392858351 -0.103695850747945 1.59441277423673
2.422617150142823E-002 0.902067972546878 0.516309724455179
-0.194572119182996 -0.603710897836719 1.29878446171592
0.818002344265559 -1.37308732134130 1.72705584668769
0.952335578474640 -2.15987037294278 -0.518568387821010
-0.726809940800144 -1.26707775755151 0.255393842661097
0.118066986511762 0.536189807559179 -1.25796634884413
0.340127285821753 -0.341404646800937 -0.262041103047630
-1.16646751820296 -0.371793661763464 -0.308761796455311
-0.158818874173830 2.27406169804533 -0.962902646394335
0.143485619831507 -0.489833128107212 1.83582378101284
0.110669649301277 -1.074276290861416E-002 -0.672971676000889
0.434234304586356 -0.501750785627052 1.01625177757507
-1.80187852716559 -0.302711395590083 1.062746621054135E-002
-2.36855018835760 0.278913098628008 0.914799937570339
-1.57386722641647 0.619646252053213 -0.332425425843596
-1.02856257034102 -1.27773576878511 -0.261854321812988
0.946399786382008 -1.71972028439321 0.913544312705396
-0.588644862395027 1.81224171013771 0.934923814928909
0.346672880926161 2.68560027971341 1.09028698067893
2.81515868237049 -0.155759140316845 -1.07534401374794
2.56923404614784 0.283947341722613 -1.73243258219278
-1.71623948680742 -8.504623104647764E-002 -0.587190606638613
1.56807139341189 2.24817659044488 -1.11538867104038
-0.586051999776947 1.17257995233355 0.168986393889054
-0.335977918084313 -0.830523477953192 -1.07175588343679
-0.901364411100331 -1.95845170709734 0.487616196528818
-0.670916499134388 -0.366067409811608 0.441840499757647
-3.38534986372454 1.909043091494466E-002 2.47251202802914
-0.782140305550080 0.110177900516812 -1.89630874194631
0.895948570560404 -4.43012992857586 -0.801360691404476
0.635794984632487 1.52659595090771 -0.470155674779391
-0.507757815307483 2.460709514248911E-002 -0.750638684987154
-0.619427514120398 3.08053596632024 3.87684776899071
0.780490636626361 -0.310178776915314 3.24858962427668
1.27619698128840 -1.27711370974950 -2.00471098121747
1.28578326642449 1.67540588355505 -0.969035424624062
-0.703626464090415 -4.94395267076011 -1.09649791126082
0.584308296544477 1.39321788077765 -0.235754282526855
-1.49333160025196 2.96521807089593 2.02401897417405
0.467585468037524 0.552512948461537 0.321801289867298
-0.378426944021832 -0.554470782431598 -0.499845077502761
-0.133085640670021 -2.48526564958686 1.12969897216307
-0.925336351084964 0.302807084363972 1.35902921322194
0.766950166309668 3.10327517511386 -1.910061915611287E-002
2.07025361298733 -1.23589740649129 -2.77517977557924
0.384591467224337 1.82774214638770 -0.871022672233076
0.975536527671392 -0.590073547261242 -2.01346002898066
1.431417519628606E-002 -0.692264770101568 0.145709946636650
-1.14694287875043 0.922193363132007 1.62282763010204
-0.427781356005940 0.684802211518009 -0.605229702908871
-0.995149365025414 0.889260411484047 1.03397678576635
-5.303507393507598E-002 -1.44590652620075 8.239903786231592E-002
-0.789770157881098 0.908692244612878 2.19696554076728
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.9747962111885 11.2432069305598 29.3257328175335
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.86325206353811 12.5994118785400 -0.116408723355080
**************************************************
Configuration num. 156
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.054554729742057E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2149186780383 -3.756042171463192E-002 -3.111580573086089E-002
-0.467886495190360 9.63566397785555 -0.372440389171810
0.334175437302153 0.544101306344040 13.3988543816063
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.70927570464828 0.236071300760939 0.956340122510845
2.35370990872744 0.329171576792584 6.34605771049454
3.99088435126213 2.64519735318517 2.69477583519539
1.81368605429082 2.63142856102226 4.44084169102067
4.87018271783476 0.349622494450193 7.96125752366153
2.49178389190024 0.769448006577293 12.7018494444904
4.14647717400798 2.74066409320969 9.44785184971152
1.74766157257977 3.02590377800267 10.9914795101779
4.48625585872673 4.96515213906431 0.958864367891717
2.06056297733460 5.28169793929811 5.94678184490313
3.76510730589912 7.60578961304156 2.54859960800047
1.34967912838129 7.57647916767330 4.26298222118903
4.63620098120115 5.21689692755758 7.70759972103300
2.18879550249370 5.53868183824649 12.6257489510476
4.05507834739878 7.61813523452791 9.49017585570737
1.57153717358504 7.86350501979416 10.9284085555738
9.87576297068718 0.289324879459456 1.02006726812564
7.43445557725613 0.466430791241053 6.21889362117552
9.18698366438680 2.53321137909018 2.74045517458042
6.75193319158734 2.68323560243590 4.46846350666315
9.90724890171219 0.547778482411700 7.89013146293464
7.63282101196196 0.665550127915528 12.7406492247624
9.40216840251077 2.99076102702949 9.41123709501898
6.85918396961491 2.92477837866586 10.7860081224061
9.45979221679009 4.80166891224647 0.990934160767397
7.21938445250630 5.22303288272429 5.94237732427657
8.91041616814597 7.44778285593888 2.35711405820495
6.44970757823808 7.73806720230634 4.13298344534644
9.79150639575027 5.43418299847892 7.65324900368780
7.38023000260101 5.41317875196278 12.5694493997668
8.95598468152502 7.81842643147863 9.28224838571848
6.70096355017908 7.63100258777565 10.8444719977602
4.10535066396123 4.19078426647160 2.33032811951136
2.42339873026517 1.91902967434024 5.89375948349070
4.47807316859556 1.85200982298483 1.33638617821411
1.90005892685945 4.22098562985625 4.71398323121319
2.43884109311888 2.23398401917096 2.98305260630271
0.599389623475190 9.50607621758862 0.144843880700386
3.70941042584088 5.19772994692666 13.1839843860175
4.41920931332680 4.29589574425711 9.06558841909133
2.43765378402408 2.37355831955969 12.3895777712983
4.63034583803792 1.97025210930276 8.12948299342829
2.02290112236613 4.62851546352187 11.2581254526063
2.54031404496091 2.62676000040398 9.67906451643567
0.713771543605848 9.56389876535526 7.09864541032528
3.52060316002087 4.96630204569134 6.52739608141801
4.03057920328160 9.03070945684030 1.94511086595694
1.96587662791396 6.81169697735823 5.55022661397388
4.29038487612706 6.61567782617587 1.29941894734105
1.51806095889224 9.20649801176807 4.61199429583269
2.17330162983010 7.30603780686660 2.86295709560882
0.700856500761822 4.54347194393589 0.397621280872598
3.50939615722677 9.97163236861846 12.8744017326726
4.35033583218064 9.28896070073774 9.00670244252624
2.09575563399812 7.13806255440536 12.3321620030302
4.39885925249507 6.72505214794475 8.16309275531915
1.60626319669817 9.51996283603028 10.9764816172938
2.47813718019016 7.24706090419303 9.73996828071231
1.02054216717388 5.05469342285906 7.17504892720458
3.41895473009315 9.50021108027517 6.37981048086200
9.23188849023816 4.17337868368506 2.46299949905268
7.13035361840626 2.02057064757022 5.88849015510343
9.70346618785039 1.78795128593283 1.43592324902038
7.00729211544611 4.29583198713449 4.65352197659034
7.59627713230529 2.18083356803531 3.10224875127222
6.12338007250328 1.095346765789577E-002 0.343759574794332
8.83309676081333 4.80140892404915 13.0898223595013
9.56250250507036 4.60436614404774 9.11261938128438
7.69075658584414 2.12922988781940 11.9803301195287
10.0104790310348 2.15327774469429 8.13728973112403
7.00401462004292 4.46401627529219 11.2796534138037
7.68019581674332 2.71333942931090 9.44535371729690
5.95615655898148 9.81258744289181 7.05072360422363
8.73363815607676 4.93546795754407 6.56028564906735
9.10345433317038 8.96440968896500 1.91640889911423
7.08405229388336 6.73496311957768 5.31783931530788
9.08629968134504 6.36622082419905 0.995312443822495
6.67448429815452 9.35569098242460 4.43628036560406
7.25607405764304 7.42876068875837 2.79259084685673
5.91087936465906 4.67276755208784 0.375359667821513
8.67166709820598 10.0743544944737 12.9446603795776
8.83304116506399 9.43078921289845 8.87036334249354
7.59182018847254 6.96935830028346 12.1242190616842
9.64552732863829 7.08664274291708 7.92084913756737
6.78024407972219 9.21156029935990 11.1529460379593
7.42401834043510 7.30117406937852 9.39878846849974
6.20864740406300 5.04869844300035 7.16112738514908
8.44895344709490 9.59570250289157 6.28195786819182
4.95266630408762 2.36808572367954 4.27810172954297
5.19657062862023 2.32690449740673 10.9313097625743
4.69961053980993 7.17821734375551 4.06829787683664
5.01888759031506 7.06231843862516 10.9496831973692
0.126804007452147 2.08865641334017 4.14694141478985
10.1898144944604 2.47847163159148 10.9675309781625
9.92839570828711 7.14468004616640 3.87661196441318
9.98104926659914 7.49114444723370 10.7359988726048
0.221177684224820 1.04365169671996 4.17455691766527
4.20586489263619 2.71172668230442 5.12361844512898
10.3030108999798 1.40970979283736 11.0741591739746
4.90986669504104 2.51786612748071 11.8805939117485
9.74829258894146 5.95075896990135 3.91787006078630
4.17977166087592 7.70301330838248 4.81699969282721
9.52576331081264 6.49144696462707 10.9548104367045
4.88146161073795 7.50001355868572 11.8291242369716
4.84701113250303 1.28724147929739 4.45897616195607
9.81703862959342 2.29772603513269 5.01282147303705
5.34804563883938 1.25735836944323 10.7838661056076
9.68629681017262 2.83682381870787 11.9266732213611
4.67568700657801 6.12756179925473 4.18535763590773
9.20937790221558 7.45270909129299 4.74583388761268
5.01271796375982 5.96826507160864 11.1515666974633
9.49032053190673 8.12250729658713 11.5180749578244
==================================================
Total energy (eV)
--------------------------------------------------
-811.419106977813
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.68558310515534 1.84499635093819 1.65109202838256
-0.388071869062268 0.518826346784745 0.539588730740574
1.28238010934172 -1.33885731864841 0.256266588315688
-0.788922356912560 -0.788853377688306 0.943484192690546
1.97838341972512 1.13137058132528 -2.17901440728632
-0.410185158451979 -0.176898469295932 0.884459951873203
0.620010535784649 1.37345177499593 0.974821715046477
-0.684196634726825 1.16008433850616 2.64515796048376
-2.81284382715366 2.83956300858748 0.283118597098917
0.364447265446730 -1.74413124635554 1.08457462754244
0.323016329156520 -3.48000353472610 -0.786438542960568
1.79346897708660 2.02033393910732 -0.957084337647564
0.537015827227782 -1.06051884247788 -0.124521270046364
2.589389187772018E-003 -1.34446505753657 1.51992717528358
0.132094886344174 0.383236440925813 -1.19430662006117
-1.78850882080694 -0.655386253315545 0.552295892789550
-0.499526578827426 -2.24296761247116 0.651227543606991
-0.179172804399637 -0.252997901624515 0.171403603534030
-0.198373309193826 0.792893708028178 2.25164503620531
-0.920217143918140 0.752022557126551 -1.27353732153113
0.298020110122680 -2.52590614645162 -0.465522808175579
1.87069769067581 0.668523447437189 -3.76280747373410
-2.48845720748557 0.616208224890216 -7.259313008347061E-002
1.04411895885329 0.132594161276736 2.03329428391408
-0.579373247415013 -0.109178636174332 -2.86724604741341
1.25366210963314 1.58773467794269 -0.156263870734325
-1.61557601148496 -1.16803649523488 -0.515097442101886
9.279701133264040E-003 -1.00783747575257 1.11109296794016
-0.875749558552664 0.933616728021917 2.09668747978854
0.827875856150568 -1.60753679415350 0.650241323292472
1.57433341952356 0.755591851253896 -2.68199498397921
1.46708067678021 -0.303335031531296 0.523748683852249
0.362221441491241 1.34529303126341 -0.426165596083860
-0.842897101561651 0.226704663015266 -1.05248352630372
0.328703919079765 -1.33297079260474 -0.124006300737177
-0.145351220187722 1.14443377158119 0.108768993255928
0.630697218138730 9.899414341978217E-003 0.367793017385980
2.57368512130609 0.211970392412900 -1.50628652207714
-0.630241292175766 -4.193180606506471E-002 1.412572440039437E-002
0.347394713525461 1.22175956425091 -1.14746868679294
-0.203345178223308 -0.896478183751446 -0.749627666902113
-7.516755848715298E-002 -1.42589208363120 -0.324647853790201
-0.399233343667367 0.708556412299771 0.513191884479974
0.179431064678936 -0.987046358584245 -1.07673203359167
0.308044130666786 1.57763324766498 -1.752644301556831E-002
1.71333681108157 -0.429441585716125 0.678988229409486
0.209398189405069 2.13109901971237 -0.130291234351854
-2.582046633353596E-002 0.763857988954649 -0.545224366151552
4.022374586846217E-003 -1.16147408117795 0.244944964966363
-0.173402422259936 -1.52203526111797 -0.917315069567336
0.339972335508275 0.208218825040112 0.145483681315258
2.09526149900114 0.456273082663098 -0.880944910949347
-1.24253799437055 -0.153387368913183 -1.02293659214174
-1.12655011938713 -3.27150171347156 2.11528321733035
-0.229236472956998 0.365792827224578 -0.456977335634871
0.360159183649921 1.63777239038081 0.543549197995655
1.07186098844411 0.171076014906377 1.12431272352103
0.168912601142113 1.04603891357364 -0.483410514232593
0.899884093870931 -0.306424227125752 -0.576923384084623
-0.807479159456304 -0.158220986038011 0.678135630196141
8.404561186820723E-002 -0.736202031483020 -0.224076297161448
1.46080755620569 0.237360436125023 0.240944410876612
1.074525931976349E-002 1.31840634826395 -0.877077653140302
1.480805559524913E-002 -0.827967705487926 -0.474001607220553
0.364966693666521 0.340007668437837 0.797209323522506
0.411319114818454 -0.359951251180781 1.45907217506157
-0.543612779259155 0.424005755531550 1.36386234874451
0.324880727163395 0.162896069228036 -0.952606384996598
-0.499267997384513 -1.17427280487678 1.07831150844333
-0.284068339703796 -0.558964687265191 -0.405593572996445
-0.310493586703718 1.67612591334265 0.413097101732306
2.28499189632868 1.048032749099269E-002 -1.50444381170930
-1.22912302517472 -0.805553066114577 0.761517799927624
-1.25502478766227 5.406304728128098E-002 -1.00395930463111
0.439301079688791 1.02807946868614 -6.725720376441589E-002
0.252086721736809 0.722167805310292 0.356366532292581
-4.623782219340331E-002 2.55603747091124 2.78504912259554
-0.532996392356839 -1.28488906650995 1.192504793622728E-002
1.95944057638786 -0.697832542886316 -1.56409642316621
2.20103394286966 -0.128359286856302 -1.12631174129025
-1.90627244002526 -0.453650018023803 -1.37073191903589
1.10937162343402 0.348718570988959 -0.500468925580673
-1.27311261583349 -0.431669554853635 -0.548117757749638
-0.368702206915776 -1.47659533484843 0.685069345793858
0.554762139368111 1.04128760080349 0.697510461864245
-0.582748064143378 -0.221837934333976 0.839076569108756
-2.25842071186886 -0.401923526035448 0.944054915270655
0.789914536436329 1.74155292004817 0.693705462727056
-1.78538851662309 -0.333708257953036 0.237656529752693
-0.255397471236128 -1.04932105018322 -4.44419419680119
0.838539918836062 1.78917619904995 -1.66796566591836
0.672067656768557 -1.97115602521898 -3.67303444323092
-1.24270902014607 1.43273288421060 -1.252099672050950E-002
0.708965365276889 1.13312938689169 0.837917666952852
-4.77486513889344 -3.30365480367638 0.784625665296978
-1.01941379965061 -8.414505051852127E-002 0.606111876886053
-0.126672880787052 -1.96002958937915 -0.191914095248712
1.93593794003268 4.850838858095319E-002 -1.10843619118164
-0.411928979008175 -0.761267054240563 -0.295081123665128
-1.39180490637391 0.827487345313301 3.08530275303494
0.712922548031212 2.03601518005614 0.117892928002686
-0.701464346260033 0.472297820490821 1.67421322893386
1.13011887011685 0.153828074739224 0.133439656440714
-1.70176969846710 2.20492771805047 4.09600224596414
0.144926824837137 -0.343901400800138 -0.173251466289403
-0.734517645293390 0.259732177698091 1.18371096599232
-7.945082199669744E-002 -0.516241726237536 0.331745237324692
0.630363094683430 -2.776764278053174E-002 -1.28680316732840
-0.154794383247388 -1.33957294863675 0.306094315469597
1.14340699770360 -0.207824571727506 -1.16812771580065
-0.362254852463348 0.398809440299703 -0.665309579362750
0.498444218844805 -0.185920005884453 -9.602500264173974E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.5920074869051 4.01320511824508 -1.54681069580700
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.56471438375394 8.56516747111024 -8.25634102567113
**************************************************
Configuration num. 157
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.054554729742057E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2326585385334 -1.488522866746155E-002 -5.076366522944281E-002
-0.467643372941795 9.66052361333438 -0.319428919270930
0.334024509894556 0.543855567757441 13.3928029064503
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.65728813514389 0.276280188048278 1.06244153278717
2.27018826812948 0.461493404404519 6.42268371449222
4.03906553176041 2.65830188404367 2.73516339385885
1.68324118888117 2.60021246278274 4.35729527341876
4.52642629000948 9.88275158224530 7.54751621262688
2.41870459817037 0.725643182705947 12.7753394658351
4.12853482804293 2.69753434985976 9.40447533693354
1.78324978327919 2.98888897675026 10.9565091079932
4.38906467911789 5.08418544895871 0.937217315831126
2.10279955551075 5.18217496781344 6.08139554404817
3.78327370129524 7.52768434560216 2.58672310382680
1.29974988000611 7.63671997032476 4.32888807900425
4.72509248108286 5.17438861993808 7.69306018097013
2.22231962291840 5.52160973878362 12.5276560685035
4.15091502183617 7.67527763616589 9.56224827283529
1.44150982856144 7.83608810093246 10.9467549947472
9.71611045590799 0.232809338550363 0.931654205399668
7.54345788696173 0.556153728351112 6.15180707446526
9.11019290840366 2.56665029481750 2.80115064021689
6.71811341216045 2.62705860181062 4.40351401597120
9.92628486526362 0.572268291592905 7.85611803916375
7.53563679050848 0.692295312063371 12.6095570916748
9.41688619216476 2.98775134875411 9.36893309655578
6.94110112964667 3.04751903912881 10.7648346197357
9.46056032583878 4.83769409593129 0.889719570855881
7.28708153062001 5.29997516083430 5.90897927482123
8.91424330017159 7.44667115233556 2.49062347671573
6.53979685831786 7.65420464653771 4.16268567121133
9.78585300497070 5.53103827152662 7.72754229477101
7.31660887671317 5.46819832160546 12.5765354386128
8.90973073976089 7.96298110272503 9.13393919750691
6.74292333503522 7.64322834698702 10.8367322942310
4.18842064564015 4.26910714799005 2.34905911627091
2.27385536420642 1.87750759575205 5.80974257798754
4.47132862888175 1.89948055243836 1.35814930978132
1.69582560903069 4.18305168565655 4.86906703363531
2.48879277477043 2.31700071983421 2.96901350372038
0.594309196234011 9.59246922317008 0.188433380927557
3.73434991494156 5.14481705567660 13.1415662500121
4.65668939372740 4.20495513036362 8.98416412716264
2.43628329048105 2.36549703651376 12.3453275314343
4.49282042349043 1.78764675725855 8.11029747309213
2.06265636786482 4.62472311232006 11.2429712758760
2.44314006729319 2.64611554741170 9.55889506634607
0.689687736883939 9.82216014756946 7.29074890319485
3.60266266434702 4.95062142998323 6.51225864430264
3.92829012182568 9.18272691627689 2.10203079205986
2.01805643730015 6.80672950410622 5.60457320143062
4.38864590476546 6.63353540326668 1.40033111125249
1.42573766403182 9.26337535733266 4.75142780117695
2.20988067443870 7.38870429520613 2.88882085470222
0.796659052053851 4.67644842423188 0.431319015831269
3.43575413698010 10.0107041978852 12.9923948620432
4.34530701213237 9.27417124023105 9.05672533907609
1.96811024502017 7.06297128091329 12.2320706744423
4.68248793099979 6.70588407653839 8.30464218227929
1.75286187406417 9.54073250618866 11.0805399147112
2.46990367785020 7.37996572852910 9.84486358709989
0.924072444422446 5.07351706909734 7.23825674229674
3.27404355201454 9.48484366612748 6.55509864594082
9.24969493016834 4.09880081578514 2.30688356856097
7.33624125472913 2.10414517237623 5.80573531979446
9.75919360876175 1.79074330381951 1.43909677269536
7.04568770030384 4.26702300552826 4.63886393362634
7.46593843133642 2.24794353604661 3.05528318190779
5.66058694617340 9.66663005895012 0.106415079328184
8.81683499471148 4.84766093271879 13.0510630169564
9.59978696205442 4.67009394515989 9.10812453937525
7.67172885932191 2.17767520405996 11.8701578826943
9.94063643771154 2.13197813422970 8.10667302890931
6.93300723114693 4.63547459287766 11.2341339549586
7.75672859833242 2.88824677806052 9.37833310032913
6.06522025259639 9.77045459739587 7.03353851697978
8.66495975519023 5.00463328419775 6.57943306665173
9.17342122200426 8.96636005650081 1.93027242267834
7.08163621213888 6.82596447539234 5.39799321455669
9.06598648492907 6.35050394779103 1.26301515966907
6.67094060106093 9.27161179485545 4.59314152051221
7.35312539825514 7.39481936903973 2.87341049632531
5.96412766255380 4.60478486657859 0.396925425131076
8.58100399527738 10.0267774753974 12.8363859795436
8.85124695932956 9.60716167859329 8.89731292001211
7.54574452230253 6.93070159656882 12.0106209979078
9.55837681651411 7.07182023056528 7.96953708857680
6.75094610078122 9.18580859624549 11.2563872081415
7.35235574131673 7.46881111274658 9.31557266686223
6.12317764963336 5.01707115466751 6.96076826626162
8.60152855562350 9.79854312345301 6.23160524677267
4.95481632819913 2.27980077325669 4.21590432716505
5.13415182268880 2.23806904201359 10.8666168701925
4.68195079713973 7.33022754391103 4.19236206522043
5.08822831154110 7.06421606660151 10.8985330798723
10.1770083037100 2.04500082824398 4.18354150839132
10.2368047790676 2.62996101052118 10.9002277117289
9.95827147565944 7.06417640431480 3.95952232703454
9.88601232625349 7.60370191905224 10.6790761812955
10.0836365604757 0.986928100317500 4.42190393193274
4.37879136353064 3.00220005909919 4.78189629320196
10.1517509380784 1.60814619317599 11.2805553819555
4.72849003078731 2.92924174396772 11.6443137359245
10.0136749439039 5.98205423252712 3.95572124142511
4.17251697309679 7.96844196824519 4.98654604654330
9.64186870025972 6.52296553548072 10.9874794575564
4.68897509140302 7.41090915752502 11.8522847098275
4.71909782964637 1.29003160671711 4.68321669286284
9.77141962432057 2.56423192056355 5.07763714323894
4.93424059303617 1.20196830653535 11.2145011981758
9.86689517086484 3.18154899236331 11.7786000562297
4.62083955499575 6.20207348308734 4.26164680662449
9.47072470196915 7.42304193363569 4.87534195115217
4.96058562274358 5.88863853491764 10.8253005282612
9.43009999942569 7.98675799408968 11.5844388585859
==================================================
Total energy (eV)
--------------------------------------------------
-810.877531675582
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.642069344257570 1.44549027291218 -1.39728349658537
0.695129091070723 -3.95308428772536 0.598903845678483
1.28139685336063 0.535636532423748 -2.49470132764814
-0.545617725025948 -4.036162909140895E-002 1.90684388539631
-1.35021891072216 1.73378228863699 0.642180507374473
2.39861944579025 1.81950492207013 -2.13025848621580
0.330615967016387 -0.295304404513508 -0.712913858802329
-0.463661063167072 1.44051135444157 2.50160169313821
2.23734723787571 -1.90622011742111 0.293432009420409
-2.18554672003064 2.23175793520412 -0.608321581940445
0.320554917335828 3.17077374913912 1.35604970622309
4.98824020127916 1.38746849932759 -8.644735535717639E-002
8.624305334441684E-002 1.53041813770822 0.413996046964106
-0.589723791512834 -1.16707949507691 3.77833608105871
-2.74369876848710 -0.125978007927227 -2.90074812353571
-0.412014228074935 3.31243766720246 -0.526912521974701
2.84667192340825 0.380109913180231 1.09336239587299
-0.365266873812811 -2.01202766317310 0.250713237280983
5.404036519105479E-002 -1.15454316936241 -1.72095869131939
-0.717468493485714 3.41935993764518 0.708821138104366
-1.15255470225793 0.136863913225455 -3.627009628076597E-002
0.241022852138276 1.06970763995380 4.836000975067940E-002
-1.36166107516448 2.87731064559599 -0.864687588947385
-2.96448205226524 -0.191514631013115 -0.259280725878384
1.11615876419880 -0.376970176440119 -1.40956009268732
-1.82083475993149 -0.711264373089666 -1.63180755858309
0.898102593806930 9.324061304715875E-002 -1.31673567334733
-3.75148059704153 2.28822803726826 2.26701670356262
-2.71708312683911 -2.68416930753713 6.900863107382740E-002
1.57440173114283 -2.68003839071714 0.826455465636457
-5.188538181054402E-002 0.404776377127502 1.86707031476402
-6.517533238867995E-002 0.420748189844881 -1.17631257867952
-0.185552705818595 -0.262336586633257 1.998535345604338E-002
-3.450415130145389E-002 3.57288980461464 -1.74776525449756
0.356155531299932 -1.03622670565320 -0.342146981684937
0.296789929189113 -0.352387272657355 -0.837117453122481
-1.34559070855940 6.462771974139532E-002 1.17307768769540
-3.08360622087507 -0.340252177044251 1.62412195502095
-0.853846056494608 1.09234172807758 -8.756133966801935E-002
-0.802917884173132 -0.207109313065103 0.140238377888418
-0.258629554786676 -1.45509012351488 -0.410553341792761
0.686227178765021 -0.111595876029420 -0.287332864012283
-0.517138653609924 -0.949915632937459 -1.28307612326082
2.11728248353649 -0.292792445840687 -1.17589335054401
3.42630611993190 -0.686249369718248 -0.904103413533913
0.929131680666649 -0.653777783575945 1.22013502434899
0.215416968630778 -2.24701189639847 1.29090941859910
-0.624262352194290 -1.00302706954008 -0.724738288567740
-4.702184668236361E-002 -0.319603159625631 -1.34507231307010
-0.565959093233354 -2.00959726409992 -0.458002532454503
-1.55020398173085 -0.278730659193636 1.08634281231304
0.168516693966989 6.808443509924120E-002 -0.979689986290927
0.745627818070722 2.600640557266377E-002 0.414167370621250
0.185277122785289 -2.14454999359643 0.249974798922596
0.452998763519519 0.369121646720484 1.64212580956124
-1.08117506921275 0.338922845824508 -0.157891612208834
-0.773996236007255 -1.64641604785344 0.205862698064010
2.74704071847861 -9.540703673955164E-002 -2.70591442834094
3.62841431747083 -0.475675184347718 -1.50936589996333
0.146789602829513 -0.309379989349574 -0.282768149932033
7.848787814814108E-003 -8.639504871585317E-002 0.805043835979423
0.441779740866954 -0.587539156515769 0.410095139920354
-1.52627978851785 -0.465570512522699 0.221009379388769
-0.151498453223517 1.245872273160541E-003 -0.190205756022906
2.38395131498616 -0.688727407715717 -1.36130161223524
0.507941614449495 0.407101452428419 -4.678714504710356E-002
-0.511302456800958 0.893841593075970 0.560226267730473
-1.473994347113509E-002 -0.998771196249217 -1.939232076348998E-002
0.645669127167166 -2.33284910499830 2.59143070409189
-0.178888613425135 1.76295300051235 -0.266609727847187
-0.330864762422273 -1.24625062056786 -0.591547160708284
0.241168883819359 -0.343044825098347 -0.173391836855857
-0.957670380541091 -3.179726006632364E-003 0.577032349918063
2.60643336888032 0.404151187874333 1.41674218688565
-0.499732670535053 -0.711057184587905 0.541305700868713
1.48723688129662 -0.869258061733225 1.32617729532763
0.183132890356213 1.50579643914396 0.235038103444974
0.225090670013720 -0.274071236684064 -1.01228119907964
0.301602258252449 -0.611596334011000 -2.06401863932238
-1.83812893729284 1.46175786632077 0.490357472491951
-0.546854742373276 0.194104955654372 -0.148254409973027
0.252139667919364 -1.51835014749193 -0.102863241765691
0.826557817080999 0.383014405581067 1.43787782270723
0.297325288033988 1.49726584250250 -0.792532043978877
-0.141678859472132 0.926581689439685 -0.818017798561197
0.322084043337059 5.811655532403445E-002 0.649902796119362
-0.149089957680752 -0.492840296876261 0.584094142264984
-0.586368776128633 0.375289495460848 -4.225838034145111E-002
-6.937154737384214E-002 -0.857975251805207 0.969208082009506
0.220130507182682 1.82846374731279 2.278455156467196E-002
0.680610260300237 -0.309515356696979 -1.20126564729608
-1.18959370702409 -2.46796284366290 1.33194513789966
-0.547049899888007 0.981713545443959 0.858019661589059
0.559161507629168 -0.384089002328030 1.39395856076233
-2.87478024441917 -0.309777697731699 -0.566932213579039
-0.493467370042575 -1.80904994075263 0.231312988008403
1.680132423462809E-002 -0.328920561225497 -0.304471183538785
0.121920507505251 0.533322711049460 1.24269873569588
-0.141713679627079 -0.402604386692169 -0.530139667296588
0.103970571845114 -0.350605115303920 0.105831977595141
-0.126797429966268 -0.671195339404758 0.288626371262188
0.612630259798467 -1.15589813578933 -0.645032990482732
0.606411012843440 0.745710326484161 -1.04782299158397
-0.158015987360341 4.542159927153230E-002 0.336482996204163
-9.779042533208356E-003 0.475476904116132 -0.598291826640673
-2.933617390506496E-002 -8.004349802423469E-002 3.034352901329742E-002
0.647193227023124 0.509755776077225 -0.264541216132520
-0.193836854102610 0.423011362626403 -0.312388756361411
-0.237568809628088 0.853755373839146 0.740308054127254
-0.603997131584727 -0.284619987515889 0.101028588537736
0.317266675381773 2.20926069551956 0.114455943543335
-6.153091771935526E-002 1.08470179139082 0.287672513504322
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.9962454811307 -6.92180413172484 24.4681901615596
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.86087378323439 -2.87150588085650 -6.620327091372331E-002
**************************************************
Configuration num. 158
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.054554729742057E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2510992700362 5.799517576626365E-003 -6.067937292156058E-002
-0.466907109562315 9.66960141402715 -0.275974440896953
0.334146307283082 0.544053877120751 13.3976864056269
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.68823673914586 0.342611149235451 1.03671159985091
2.28594297921506 0.343132335556939 6.38633912638162
4.06806392928987 2.69838589193097 2.63323274840050
1.60247545644461 2.62089079635887 4.42947906252188
4.49638109400155 9.89946679007359 7.54706565729544
2.52229141011055 0.739204213791754 12.8194444176440
4.12217841154649 2.66078243386060 9.31236642448652
1.81071873118850 3.01151751877382 10.9709774993039
4.47815974071470 5.09766570184708 0.996532437767210
2.09611606106433 5.24552381777392 6.08097687250255
3.85874058481867 7.62245412107442 2.65779423285456
1.31744156683064 7.50753021256274 4.33065389252681
4.69304719733664 5.24069321148900 7.67709984929654
2.28800279906389 5.44649187988266 12.7074433729431
4.08279310655441 7.63924668484769 9.50720644469892
1.45908773185750 7.90464267361971 10.9848019990061
9.67003415559435 0.207722582494665 1.04106577386017
7.49248219049412 0.555545075691738 6.04993849147661
9.08617048519666 2.59697987146674 2.70271449525885
6.74556776300713 2.73770590196783 4.32727163613253
9.94681039933529 0.617911314109681 7.84587042158492
7.51641770773539 0.741979668131235 12.6126309472970
9.38916977562789 3.05741915818291 9.35779500424062
6.82807699794109 3.09425680183333 10.6693156511762
9.54584049801831 4.92615486518282 0.879210223276075
7.31743005077124 5.27723417338886 6.01443689209529
8.99666679804227 7.36957600420381 2.59629275771370
6.45793594071481 7.67852254481333 4.30857707782759
9.78709997641439 5.48249994586115 7.77345588086649
7.36646593444633 5.39746540289291 12.6378969544496
8.88475688741868 7.98464387078498 9.15311637362752
6.71629311396061 7.67275319889747 10.8639905826631
4.19511160609344 4.37030412184358 2.43008788355171
2.25907665095599 1.92574932923630 5.77671873942298
4.49016477040978 1.91088750268888 1.29406285030222
1.67990092651899 4.15047927613514 4.98082247462508
2.46250065578894 2.25324057151715 3.11769917427423
0.458262822612231 9.62153542651284 0.127478202168254
3.85258751252065 5.11380821542984 13.1070593699581
4.72372757677330 4.22498940187603 9.00189867618956
2.37111481193667 2.30554925036266 12.3754746968262
4.54334451875194 1.77779704029993 8.04302745131709
2.04301528338087 4.58863793624404 11.2322706893508
2.48587583133388 2.66991136607172 9.45702879912538
0.827486218222196 9.82968612853803 7.40164574382920
3.73052197587405 4.90076518830674 6.39049047623821
4.05481379747139 9.19053352576547 2.21110408176459
2.01274285974202 6.75460562720240 5.59506718968548
4.28437357600390 6.70445645936438 1.22283363285463
1.23432216130491 9.08816126704899 4.78162786547851
2.24817104305737 7.43245391417457 3.00637281981133
0.843142546050631 4.63207509668423 0.461817098268566
3.49696549646902 9.92723579164029 13.0780349722170
4.38855680236690 9.12259128557740 9.01397658776977
2.13423007059569 7.10870793685430 12.3706914830779
4.68905254391734 6.77288646547656 8.26491516640393
1.78476753709584 9.42504558871057 11.2304895867183
2.54329014375669 7.45985908041607 9.82525466817048
1.08707757802173 5.01154638269189 7.28435294762567
3.25980232259543 9.49754686706875 6.64010801166414
9.24833677602800 4.15002803032402 2.29842094305699
7.41246217235647 2.08571893100095 5.71364658712953
9.63910143988730 1.80770358222735 1.42702789349067
7.07050214085845 4.30791490941966 4.69796411227013
7.58835417586372 2.10174147497514 3.04408437989982
6.17846756679045 8.436601602534480E-002 0.426931765004430
8.86823223708258 4.93765232885775 13.1016614671653
9.71439651294632 4.62504647589912 9.09256512989720
7.60716300222382 2.12233926447206 11.7906961454599
9.88121227915110 2.24035593184216 8.05560802111844
6.95996327008727 4.55989526934474 11.3364827200683
7.74916525574607 2.94336830360478 9.32894365077835
6.00454894609088 9.75511436910641 7.02983443177583
8.73699405895139 4.97348226172903 6.63878115439727
9.19835984537277 8.91751436027779 2.01059426399494
7.27053029873194 6.85995060801451 5.60618372202428
9.18439987647548 6.42032468117196 1.32335439141063
6.65883043081574 9.20989642782856 4.58351941822336
7.34687710822088 7.40841492078039 2.89905934198742
5.94470936754706 4.68421749571279 0.424065673869568
8.54916641238997 10.1345609877342 12.8958726571192
9.06121094987567 9.56680817379784 8.90566455982492
7.47396361663265 6.93458756342234 12.1062706645190
9.58777026853135 7.11240114909899 8.01089289264700
6.66622797331193 9.22109303580346 11.2740938793684
7.32403326469833 7.48526934346224 9.36185413432928
6.05876424250570 4.89728574913307 6.98722695630380
9.08069182172031 0.273278663824873 6.52104465162428
4.97840250103621 2.33250920508663 4.27959450238545
5.16832378134283 2.35059912429050 10.8059321255109
4.75690633031270 7.22569462851216 4.13804791205743
5.01310519282404 7.02898147493691 11.0779512190018
10.0951586597720 2.22763770625351 4.16066178866865
10.2590161690186 2.71637291575527 10.9413421406556
9.88315410253213 6.87615904104056 4.16038901370675
9.91721804136940 7.57582296729394 10.6697406981131
9.92123915524028 1.12593539502508 4.42708188914655
4.58954674059440 2.87368632664245 5.10039590602389
9.82966741846618 1.69504365020306 11.1554301947894
4.80628810845302 2.64007469614236 11.7832963834130
9.66471884028247 5.83244934551528 4.10696824417087
4.41051590004323 8.15216147961412 4.82145018685073
9.75611177030916 6.39996881234312 10.7241896587911
4.52458221023243 7.55698171424500 11.8969124575459
4.94492357444784 1.25691786164587 4.42230770554199
9.71200348305593 2.66179748152724 5.11522618567499
5.47465084417233 1.27742549805896 10.8975777175073
9.89851494279140 3.26407505523813 11.8098364073818
4.46059617725558 6.16855256642915 4.35675229872702
9.29608618920474 7.28006108047863 4.94360418073991
4.89753628139578 5.73864434378314 11.1067233646291
9.48482172111977 7.75598966777518 11.6009746545704
==================================================
Total energy (eV)
--------------------------------------------------
-810.597210108932
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.673333389305568 -2.63964713898371 0.287437188718340
-1.46996589441203 0.518772620298554 -1.91632087963305
-1.93687901815526 0.824880537583306 3.57520277466752
-0.230222233913783 1.366484241645684E-003 1.19902121878871
-1.946888978769667E-002 0.121251315732444 2.48568511694716
-2.54543322645221 -0.759768603542912 -0.941762067030064
0.915495283790463 2.28044737812749 0.327069039179690
-0.555794943287265 -0.590243315278202 -0.115261984385889
-0.325098914767261 0.504694891655075 -1.69564352172020
1.63351255521632 -1.71122223549328 4.916063155050278E-002
-0.834841865518054 -0.379264950805261 -3.02831622254779
0.106230192601532 0.879236900041232 0.891791852568295
-0.265294246239896 -0.196427957729834 1.43451519782257
9.516690477983704E-002 1.59900543493531 -2.57582975381957
1.40026731955272 -1.92123555471908 1.66861787246478
1.38083471878557 -2.50764638452051 0.654116616667054
2.56183464387622 0.836521899048544 -2.60324453701502
0.979975452958361 -2.03428764880627 2.63200162077781
1.46046145060694 0.177029804902439 0.692178360087775
0.704228009656513 0.668033430518766 0.845320681288070
2.35313506314587 1.41532720326537 -1.86491632019960
1.31980078286019 -0.750529471657749 -1.73820606797208
-2.216960267270990E-002 0.794442760720815 0.703612843194264
0.514362068079193 -1.00322863208664 1.20734771322112
0.172868958084934 -1.19935445780123 0.349652576767359
-2.44174543982719 -0.285629376019339 -0.721579724976113
-2.15245824197751 1.73171687516969 0.461537957910748
3.46895546334946 -3.40229440772395 -0.986854604611684
2.34130707253530 0.401045843725707 -1.81636899491319
0.396926068840947 0.905922196903180 -0.285178784476848
0.859664006081945 -0.880400634081222 2.35335553822306
-2.07921355711806 -0.977363285051437 1.58592207057394
-0.232279010204396 -1.57161168731405 -0.404277315057281
0.301687122669738 -2.64937359967386 1.03304844308600
-0.153938748385182 0.697375856646821 1.587808095126104E-002
5.713362511402254E-002 0.787438859061813 -1.61172843880823
2.15818059747139 0.814556142886293 -1.90502928267225
-0.159179491578887 -5.366659385487028E-002 0.855595176556485
-0.686222414657713 0.246133036081962 1.73206234545585
-1.56567801285046 -0.309926342351776 -0.733312571458356
1.12225893235580 -0.240560655796970 -0.845669824580592
0.628564732322359 0.391656154181640 5.497810776535913E-002
0.371827967857562 1.80627565796396 2.04042014182374
-1.440042710543139E-003 -0.156449243442860 1.66544519475898
-0.932428826379819 0.463737605043231 -0.565389214185638
-2.23553540969064 0.647696596598167 0.865986225607344
0.360037750564438 0.712147918087082 -1.01408358259658
0.526423588204774 0.658487908384808 -0.268529975388315
-0.549602802798846 0.657191704584873 2.01877157747728
0.882200900032280 0.877841780927391 1.42810187461547
0.534394416478776 -0.475338876472496 -0.806673844281896
-0.571546358075506 -0.239208793912354 0.391173264951852
0.519216257769765 0.873365036421881 0.750786706147576
0.460592066012312 2.14860183095876 -1.13962628442429
-0.987838492203978 -1.36438734682732 -0.723618109509096
-0.781175743927995 -1.23702197171478 -1.25876836520709
0.282272920765197 2.81199679274010 0.727319648522076
-2.39317459947762 -0.380838893455161 -0.690787859567201
-2.01679262060201 1.14067340148516 1.60662107281552
-0.542105483436587 -1.34789081453247 -2.04099620364390
-2.648100489258874E-002 0.509062662128088 -0.442230129377906
-0.640570077207662 0.589148589093915 -0.625649225363845
-0.180872875579491 -1.58534430850227 -0.965470634224855
0.164319005369808 0.401587403356781 -0.826802675767279
-1.72158852675651 0.760785543207072 0.363788637229917
-1.57684044453328 0.506385900925936 1.57120376239083
0.107578720226564 0.208080131622636 0.453719307225337
-0.485301013739572 0.618922822993647 0.926861149479688
-0.231083559777261 0.160991981777056 0.461866659629149
0.247249066784323 -0.869150778452366 -0.174328231849390
-0.210280025850552 -0.164461187195070 -0.705831169360423
-0.684385673194328 -9.064807883378620E-002 0.250853054186526
0.890154578390974 0.345044582250927 -1.18490173159119
1.12524939237818 -0.165588805221339 0.659665741894801
-6.823481990934271E-002 -1.00738684505094 1.55831159206569
-1.18705077458329 0.613584861601699 -1.31473327712042
0.700341791532854 0.237467438180369 -1.11770471516858
-3.062113962409145E-002 2.35710083501100 8.185666889570946E-002
-0.173182890982560 -0.511460185510180 1.14670377635164
0.299080000132849 5.363726705997553E-002 0.657508366127493
-3.679825061373106E-002 -0.207393099784851 0.850273898280252
-1.18121871851362 -0.256352811983012 0.806897403988406
1.06982432991401 -0.367937908192979 0.676903999701708
0.442634829521814 -1.61406287838313 -1.50750504932299
0.429749774012328 1.50900929399802 3.233584098174810E-003
0.940612649054846 0.306582163953073 -0.142464549760092
3.23546371709694 0.210659308986242 -0.944664252592196
-1.38494254459381 -0.436172943151131 -0.156333251147985
0.979185881696492 -0.225648065802069 -2.74896105543399
1.672427659245451E-002 -1.29677161193270 -0.929734905710933
-0.725163429600383 1.12674540685843 1.34830465668964
-0.811848841791986 -2.15095556383961 -2.48920934376957
-0.263461117294554 -1.40430546066627 1.74016667733231
-0.977180495472852 -1.71985666153136 -0.679577558581346
-1.725385779805608E-002 0.823773753907161 -2.60640048373907
0.375463078678094 -2.95971166954544 -1.39063958688895
0.472656263324241 0.963049922115468 -0.706476898240191
-1.00536916883141 0.620817171880942 1.01897038267468
1.16564361196666 0.359764334853391 -8.194625076625498E-003
-0.383278616000144 0.393573369149321 0.313696917276640
0.406806269055352 -1.26148688490740 0.165161314571067
-0.250593796400061 -2.37435121032066 -0.573268915407570
0.672388285673310 1.70927312021610 -0.416774461709741
3.953182661700717E-002 -0.274215310429620 0.447343799058165
-0.318187612229502 -0.434738766791752 0.184781025083301
-0.152805886398359 0.271850174969109 -0.534384479323654
-0.611541256454758 0.338313725026994 -0.211304012796401
-0.258301892434052 0.537417112961353 -2.439000594503601E-002
0.179724628200012 0.894345919506048 0.685758456982898
-0.527514808309016 0.668409377665953 1.08455249313790
0.257932270726102 4.02074662919065 -0.138931060200911
-0.945288634869966 1.14324508005320 1.84191182614297
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.40919449864856 2.40505178223947 -8.73867816301193
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.21156296275945 2.65584015125090 -4.69655283693508
**************************************************
Configuration num. 159
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.054554729742057E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3161541688021 0.152758448675669 -0.125237171806038
-0.464395509578134 9.65983650182053 -0.199772001715523
0.333900818514504 0.543654174614912 13.3878434671720
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.76055240811270 0.317031148597770 0.996261668390617
2.32668245164133 0.293431170265336 6.20096754658518
4.11370261914240 2.63765490657720 2.75792162601701
1.60500406323946 2.65591408145358 4.53825994899165
4.87039883605607 0.487552902141898 7.81783986716231
2.54335715892360 0.817702928595127 12.7309335242123
4.24028098165542 2.85718254238913 9.35502652787811
1.87667772168621 3.24237877058020 11.0922171696806
4.53770658532084 5.05769492217940 1.08348935198252
2.18170590785885 5.34427661762695 6.05852617991675
3.87187947044875 7.61200550837885 2.52325954612907
1.39857315247750 7.60501085985738 4.08991820360768
4.75889483597188 5.31828293488477 7.62034134351815
2.24880164886195 5.68258093045014 12.7077980068519
3.97712528691990 7.67811861631441 9.28637933409215
1.51080404002624 7.96128698393666 10.9505753837684
9.84354404617651 0.340961204608580 1.01679619183689
7.61631540969339 0.595772549419259 6.31432720633584
9.09838344225523 2.82461156644595 2.66717732792844
6.81276168667210 2.87955653825115 4.46338212775789
10.2335679339433 0.662423503406535 7.90852967756909
7.60452565814831 0.738901537195090 12.6835817889377
9.50625761078326 3.22497832851468 9.23409724199179
7.08145734876863 3.01781460997319 10.8691538494335
9.61978097019079 5.24520537991199 0.960793070416073
7.36826898060901 5.27025213497111 5.92762184919549
8.95389565542705 7.69157395953900 2.62568259065300
6.60098240525586 7.76873019521061 4.31838278817930
9.89497524369759 5.65860776849742 7.55449233352713
7.40886745931352 5.61469285114960 12.6945003722456
9.11265282315507 7.96772496359718 9.33599886156331
6.72609029518594 7.94640233212605 10.8795399732839
4.43558209603261 4.28491102609128 2.45969863315857
2.04824996822294 1.92389255941779 5.95264694626403
4.58521823869194 1.82545686993452 1.37225971714271
1.74323151147000 4.33277288456128 4.81796833566338
2.56758347257254 2.38704025543018 3.12401937458908
1.02943187859704 5.862531171703950E-002 0.556368525015396
3.39046647722235 4.73478169098529 -8.602550799344853E-002
4.41190613502488 4.38751917628773 8.81271321487553
2.53583227840340 2.30400852852385 12.3134453197304
4.62374838789185 2.11733745126210 7.94144492109214
2.21862236362035 4.83170899714739 11.3416287439855
2.68978064213093 2.79877986398591 9.71455749778164
0.861835168935725 9.56256778649777 7.27375027024685
3.77620740608623 4.86884774935879 6.34305990041475
3.90697289610435 9.07517192875908 2.07323682950066
2.09667632212929 6.88086683964136 5.42402068876711
4.42228536542594 6.64693036044560 1.37065207524938
1.52837516011982 9.12461072265855 4.54992141774738
2.32326814391551 7.19766696445929 2.78830687574890
0.773483835236651 4.70454245965846 0.498006725588931
3.14035685351837 9.49168821299059 -0.207944324231035
4.15562154313157 9.29847941604098 9.08097395310181
2.18563205284274 7.20364180524217 12.3413472011056
4.36116616201384 6.85450926790814 7.91228732299117
1.72368903078090 9.57524543518488 11.2118036572316
2.32005484289819 7.41364024534577 9.63251814720652
1.09607324552804 5.36869403248044 7.28211708179729
3.35143862828624 9.66312857618514 6.57245932346971
9.26482695858289 4.43049125479852 2.39560291505983
7.53072424772916 2.16579556285981 5.74077632595424
9.50715751979350 1.89483315111930 1.42927152372665
7.04751200655955 4.50993274377005 4.62087195636190
7.51799802838127 2.41763736185528 3.02294014926033
5.80360242670038 9.65164311632805 0.449950007322215
8.92155821344414 5.20181947872477 13.1832197924497
9.74942037409190 4.83897969377318 8.96486834631819
7.66921236260116 2.26074185750175 12.2035374372498
10.2196423062982 2.20656642883801 8.20040240962043
7.14566695805918 4.57717258539815 11.4301763374774
7.94788156896595 2.74470646394520 9.44871158608727
6.06557805046150 9.96803988970038 7.18132622812415
8.99780068093166 5.11291093811875 6.25398612310131
9.33081741579801 9.27668164132506 2.31023508610523
7.18471319164729 7.00960379440692 5.58602453272159
9.49126803820402 6.81692716662208 1.29099593383296
6.71171973982053 9.42242404067301 4.75152777041195
7.45823470611567 7.34895654645967 3.01289954605488
5.97443614100503 4.71936459749509 0.516307848026907
8.22407260731831 9.41470642114621 -0.183739155745507
9.30181178470105 9.56183003589326 9.06231521131251
7.27026844622583 7.17073626864053 12.2343171922559
9.41724726082890 7.16206212990442 7.94481162859144
6.75820209034005 9.56429325898526 11.2435337328443
7.51644329199149 7.72443118312302 9.51299693515882
6.27600563747584 5.04097213575448 7.06138510225764
8.63872343842937 9.82815162993413 6.61628460950395
5.02790711955510 2.43399424350960 4.36228546756329
5.32689224886761 2.41319178945576 10.7093698896308
4.76397424015013 7.36144037872022 4.15519617100127
5.03255895566741 7.31790596132217 10.7191275443301
10.1471504316190 2.55123743700354 4.26877323606365
10.4151167090275 2.97280061832915 10.8086745678310
9.99859671484631 7.12790845377211 4.01138555128619
10.0530775234531 7.68289794403175 10.9015967836028
9.98292599679838 1.56655792842021 4.62005112901030
4.39010647378712 3.26646305677549 4.95616017023724
10.4133395885139 1.83344361118589 10.7676744201101
4.94865010300175 2.62329103718973 11.5904960621946
10.0848433913373 5.97836061956360 4.25025906807101
4.17764838107642 7.73442817957839 5.07134139500915
9.90160189080066 6.72159361943285 11.2373283803412
4.53510320835970 7.87059569653598 11.5679106374162
4.99931089685755 1.37802919337645 4.80763967092581
9.89049490968391 3.38378702324842 4.88451264216565
5.42340210683110 1.33625339976315 10.9729179905190
9.91981175870048 3.23430492035239 11.7575570248265
4.77640749591315 6.31185807972568 4.24580799567953
9.46807583745908 7.69190213498031 4.90150461994542
4.84600498069213 6.35934460102953 11.0924973289601
9.49336470169877 8.36745510720301 11.6643957427630
==================================================
Total energy (eV)
--------------------------------------------------
-810.870903790197
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.907458024859717 -1.60615624917425 1.08236259645676
-1.44690112096444 -0.121110652778274 -0.648381003462432
1.56316496233708 1.18151100304525 0.129008529482245
1.14942390751369 2.10650884901607 -1.50595136503769
3.15553705379483 0.501931423730814 1.90234122621940
-1.98740833908783 -2.65299333665039 1.98591726256893
0.557858129934116 0.848857855785609 -1.48782052461682
0.277135995558953 -0.671567368247895 -0.479820444728815
-1.61073469504062 1.11107808437926 -1.39013113158690
0.736267814102164 0.494975827963522 -2.22253915307521
0.366905339595016 -2.61363691205256 2.79138541662637
0.612171367714080 -2.55303014225274 0.770127578335375
-5.237982954630461E-002 -0.235139732803804 -3.09218458532333
0.560587133130149 -1.73242969389692 2.96665414356365
-1.24744873023802 9.897258068925284E-002 0.180441654095373
0.796560054117068 -0.411198060305421 1.61357630131663
0.146894951958585 0.624554933254413 0.972974581410887
0.952164074948984 0.350014331365420 -3.60141166551781
0.206367105636830 -0.367045408619473 2.05046024422106
-0.495490978240455 -0.726286188484591 -1.47467607103351
-0.527569068756899 -2.45271396186228 -1.14608496306049
1.00435324148893 0.848571171601509 4.97201975579204
0.743741123177941 0.866123240438547 1.82699067544950
-0.398649579569022 0.884440509630384 0.104926635119557
-0.218327253807691 -1.27163094321629 0.597029689758882
1.36530324063266 5.30775471914957 0.743841928411162
2.79407942295143 -0.683461233895350 -0.790547569095239
-2.57032471511650 2.12166971567280 0.882977651703340
-1.32442495199104 0.300553326127731 -0.168769272686991
-0.671530596437117 -1.79209432024311 0.534604934784370
0.410396571379738 9.453928377513000E-002 -0.600200887938132
-1.40217618200840 -0.479271923222231 0.973253087176880
-1.12872155290330 -2.22060370779958 0.997046509499785
0.905622155298023 -1.40105488576129 -0.587325616835742
-0.734665407940507 2.81059871987692 1.33575455180712
0.136105024155342 -0.948598182240250 0.657542815192715
-1.90968587664048 -0.215928654908176 1.41339755994881
0.682911270223069 -5.145929014524966E-002 -1.33658621743510
0.454058335590749 1.666715152808104E-003 0.947236613809547
0.334018331391304 -2.835772529221990E-002 2.42804196940338
-0.161780098779733 3.52735007279987 -1.18067788097363
0.119420691189954 -1.74480870292222 0.701713849662960
-0.923289252696358 -1.22475140431788 -0.537487897167055
-1.53140048952140 -0.313591109491787 0.845193190640381
0.388028457682854 0.432716717663772 -0.566081692027210
-1.34858103488299 0.911477120441971 0.733406507919149
0.501588849470236 3.32782211888369 -0.166034583229910
0.427786055569679 -1.32235346114401 0.775454268258185
0.537556318997028 -0.155568485086772 -0.710334224696037
0.601399384537408 3.45251971958619 2.00494923694538
-1.79648157247589 0.191878856623856 0.399423734412530
0.901025205698733 0.431138788930597 -1.11471016299100
0.234342852005135 -0.113516479531327 -1.58324772584509
0.479690056065019 1.15608460787066 -2.24442247789463
-0.680928619173250 2.51153933588873 -1.51669275923039
0.137295615164579 0.857724445242395 0.774528142439306
0.104069541165986 -0.484095963841365 -4.105805825392600E-002
1.02230629941699 0.495956117595419 -7.823336492291043E-002
2.08286548462243 -0.461550380855254 -0.491485524610138
-0.933003546153964 -1.05098481989977 -2.02020366951299
0.449863838419402 0.479365179483433 -1.77232471500315
0.380638295528622 -0.414931868309302 1.07162405006239
0.431712158313370 -0.302459603390764 -1.33977432925174
-0.455279218363692 -1.78038427102269 -1.98849263235554
0.531534512959833 0.746234997027305 0.607871935993092
1.53347600939824 -4.326908944221115E-002 -2.54701491517788
-0.318501792524575 1.10922710472769 0.382947286040531
-0.953767332574527 -1.10251634320036 -0.867195481776904
0.241881615225763 0.311059628412350 -0.265982532097540
5.759451681845002E-002 1.77977431483316 -0.740653413823754
-0.146389777004986 0.419229555623924 -0.707340539537158
-0.688887008438740 0.716385414560011 0.897024000669512
-4.30735561951182 -0.360094438742514 2.96398523233859
-0.831445938237929 -9.237932273983854E-002 1.47668999826776
-0.575068248228909 -0.973129967372408 -0.656003665781571
1.04873092776127 -3.34704196406491 1.71137726886905
-0.808377273007524 0.562367750038681 -7.127958008576347E-002
0.655177929922576 -1.26642784070338 -0.468272614941904
-1.45852476112334 0.350447315687127 -0.972362076624116
2.59776727515895 0.155314641653374 -2.04863937576711
0.401213857889390 0.137688550979344 -0.636340942095012
0.648997637787704 0.341007412291537 0.348849443797718
0.548369317729801 -0.100250123395799 -0.205466635954270
0.613471343230402 -3.538251243747661E-002 6.229286321311693E-002
-0.643452678534051 -2.43045701973980 -2.16727941515091
2.120367389373157E-002 -0.386100252023353 -2.877131993674718E-002
-0.393872421748199 -0.187758864468720 1.49230776002224
-0.150028561103224 0.954151334017867 -0.314096881996252
-0.709259727903959 0.337394157330350 0.979192183678284
3.05149294032533 -1.73284494879990 -2.91803587473799
0.400032914150178 1.87660537238843 -1.172308904146516E-002
-1.06085513989839 1.92689242516550 0.565900927685630
-7.321557217352968E-002 0.137819300887639 -3.05569634327867
0.244828154804913 -1.48002125812169 0.423751834560542
-0.470975923305143 -8.617912506406948E-002 1.48489307353517
-0.992957591423613 2.85709803102766 -0.554915282043157
-0.716960328237928 -1.01724253837804 0.815052537229531
1.37184015055025 -1.94269182998542 -0.586231395340832
0.162258476371894 0.755348375663824 0.448972547591477
-2.33994987279369 2.21359987896729 4.65285024528004
-0.533548058751383 2.12267532250958 -0.671501678088464
0.916673296574648 -0.259051769689192 -1.30149156777621
-0.192881790034439 -2.57025957999656 0.827017668628181
8.202623250774822E-002 0.106975109087448 -0.490671138533576
-0.472761632466259 1.30582449561771 -0.426554317556581
-0.854904138646666 0.336490607106771 1.15640203789044
-5.119140257763213E-002 -8.513761995081942E-002 -1.24542007853865
-0.126347681978236 0.170945223925285 -0.200662113597366
-0.128442574761611 -1.88654542771554 0.261083148657688
1.17757739215803 -1.11549339928614 -1.02155297018054
0.246658993266573 -2.16310304673598 0.330568570165672
1.13889503522932 -0.821132719021160 -0.994929969727784
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.99875764943881 7.82554400202772 -11.8916666077240
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.01496960356098 -6.75649836927708 9.03372114322754
**************************************************
Configuration num. 160
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
7.054554729742057E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2914099601238 0.182644418625947 -0.141594914808360
-0.464396405292985 9.65423495165139 -0.209711497553305
0.334196064787979 0.544134891822591 13.3996814462197
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.73640593778609 0.298161436394105 1.01461976865053
1.91184100146353 9.94185152303964 5.99244576690525
4.15165393800829 2.70080365858045 2.79120264855253
1.64509812886457 2.78876051769058 4.53602691511673
4.88682759130247 0.460711459098453 7.84485060870739
2.43009870349584 0.818388606933813 12.7187029397192
4.28752289015247 2.94921897888412 9.29630700268878
1.91278679212009 3.26171979212767 11.1070926443245
4.50266363095547 5.03964646215464 0.979003249266306
2.26902878245470 5.39854725840102 6.02054886633904
3.89159385927812 7.54200418558734 2.56241724801164
1.45274358574617 7.62306892892364 4.10325931721064
4.72074158002490 5.39243615156295 7.61288846763121
2.22862392731120 5.68350425951963 12.8161032473009
3.87357959814779 7.79147787436230 9.27102019972835
1.52975403800687 7.91957592692343 11.0065811961424
9.89267999918609 0.444569090299688 0.960256113893637
7.56143346460587 0.699710895254728 6.23874933631773
9.07911524123640 2.98001432712870 2.78200771594101
6.76504721622512 2.86506391659299 4.43787369433301
10.1848081985547 0.619371750706541 7.82927328654485
7.64006986690784 0.779560814896172 12.8206163496912
9.48479035046276 3.22097983859509 9.39876585074116
7.04330607312264 3.12970375416453 10.8860753329783
9.60899730822212 5.23495715870036 0.994979461898490
7.35326464586834 5.28940302767579 5.90826587211304
9.08031242248911 7.61029892904691 2.59063001402139
6.57705029020083 7.78715681999388 4.35798036830915
9.90669281583165 5.64593803808387 7.49557965657980
7.33750978354861 5.60133002912514 12.6632006238870
9.11286047731834 7.94653937839665 9.28543250530249
6.63539556833986 7.94341232305731 10.8804498261968
4.37438078194142 4.26051843672093 2.49065902030759
2.09159000181676 1.86058886834550 5.82989498763045
4.42065676876041 1.92396820052113 1.35955676453518
1.80706730695925 4.37242044629022 4.92816637242927
2.46081674832700 2.43381609280932 3.16397085419603
0.595796562400068 9.63259276318860 0.359267895195290
3.39783706194537 4.72996295841292 -2.823291735372981E-002
4.59830056133597 4.51151359406946 9.01754560851801
2.50135389788306 2.41824890315754 12.3458485356269
4.49633289548313 1.99727489719303 7.96520969113236
2.16864198813064 4.82038257486271 11.4335721009241
2.69522573558040 2.89524148896493 9.65596760485225
0.845849064164596 9.61587488138156 7.22757742578426
3.71799773334712 4.85060843618324 6.46400024501393
4.08048098898049 9.15290051464643 2.20710800850080
2.18042030425679 6.86581978091719 5.38520007571143
4.45301992484623 6.69818881592449 1.24765857441670
1.60032339161104 9.24454025224627 4.53077858478596
2.26176427544949 7.21597624526120 2.73483531424053
0.752193943121457 4.72559985496795 0.425695365418917
3.49081347920482 10.1059175609069 13.1348653230617
4.15333880417792 9.38193543878266 9.05222441996744
2.06337804030741 7.20654046076124 12.3035000394441
4.27613028294909 6.94173136579490 7.88114079904933
1.71374918265193 9.59947387610533 11.1568339298530
2.33326812714770 7.43617810953097 9.64442385957140
1.20009110275200 5.20342543122988 7.23676305447704
3.45561897383952 9.53074759409737 6.46813384642066
9.22897853619122 4.63506817797308 2.42116213444766
7.56995319229529 2.24034468550087 5.82229503082977
9.49714507649946 1.99784155601005 1.37687004943209
6.98833071215456 4.49036196443283 4.54472736178925
7.59410967339390 2.53881943727852 3.05249005658287
5.69905348663296 9.53866869598090 0.295090653515442
8.93297968992870 5.37449175662019 13.1520398346668
9.56892729448185 4.77567870040865 8.87650940509920
7.62298072808537 2.35579543712472 12.3299460948697
10.1410480610681 2.27610889947231 8.21002635599249
7.10730901010218 4.72959544333280 11.3057253031530
7.87357060048165 2.92811784540481 9.56774583854662
6.07096695214608 9.99662291136945 7.19597906929219
8.86053759487359 5.11403734932718 6.35553356271854
9.40630660389622 9.19068526583919 2.05281187466389
7.19695975152158 6.86540528564372 5.47619952133880
9.54323780483400 6.81887572476742 1.27674208536797
6.85865542116717 9.41375596511367 4.66658529378831
7.46631819151804 7.48011271629427 3.00022623318458
5.94865919353175 4.63309017078348 0.474620551802683
8.36360308600507 9.46704099091079 -0.283464065379863
9.51459681445349 9.53696135381001 9.02875404167428
7.28161227804278 7.11989261890479 12.1944948148946
9.41009132836700 7.11535069003243 7.99150713468925
6.68102725521532 9.54980752761243 11.2360364272222
7.54915723254405 7.65645527202829 9.48527973929668
6.29169403246911 4.99655493257810 7.15185315921791
8.56180152437802 9.86260554485112 6.61160492859573
5.01619038192769 2.31738147322048 4.35057521172040
5.46286583668112 2.34225227436600 10.6661390956761
4.79922155289439 7.39260654715912 4.10098451597889
4.99722262436891 7.35053825132048 10.6162165374520
10.0742698094520 2.77064008861608 4.30829019597336
10.3431339259493 2.87085616626698 10.8987600400476
10.0341439338117 7.18367295652366 4.16301677704985
10.0755443149162 7.56839116321116 10.7675239536631
9.93262349087042 1.76643196163569 4.57482361354868
4.44635335929152 2.92400394541188 5.10335943335993
0.355885341452320 1.60459026552179 10.8815621572813
4.90721563831036 2.31920049420208 11.5658268803241
10.1171647507023 6.00384312518716 4.13474414379607
4.27024602823975 8.03616874533311 4.69406815481058
10.0977009798921 6.60336174365332 11.1678586227251
4.41232675698206 7.67662114922241 11.4710570783789
4.79206347959593 1.25985014640880 4.48722711246596
9.54040579488598 3.43645708675596 4.95589163486694
5.79983243689417 1.29939399393166 10.6758974446519
10.1481492492871 3.18958688655149 11.9314041695682
4.63646251579302 6.45248495752217 4.47360498457744
9.72599121294046 7.81078260528126 5.04911135664325
4.98823667781922 6.21044167992609 10.6764302204195
9.64103948943645 8.21317982532486 11.6225890859592
==================================================
Total energy (eV)
--------------------------------------------------
-811.711511940255
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.02904199732262 1.44035767357506 1.61010511147646
-0.442600445386874 0.540646675360318 -0.156736319884530
-2.54617372453706 -0.765256952405529 -0.345689475589067
-1.11430919030739 0.123658883305182 0.150249013088446
2.10905057076128 -6.933352204413035E-002 -0.906588169942333
1.78150895541918 0.152951722551195 1.63286219954331
0.571487737157513 -1.12123607943301 0.836085826485468
-1.30655174702439 -0.600663872477367 -2.45801365696498
1.75532216976222 1.78903513582675 4.48544976877235
-0.918763138324426 0.143085210526346 0.560274006205547
0.402702486603174 0.785617540463189 -1.79427666776257
0.147636600070462 0.173110682423421 1.16834591592165
1.74909105843885 -0.939580544828231 0.905714038927215
1.38329037740333 -0.685444167751705 -0.939832733504016
1.07841874716948 -0.925906584350120 -0.625215975828847
-1.48288152530662 1.50279853841467 -2.18722708225223
-1.21007646535301 1.01110200072997 1.62690160974510
1.15972216886884 -2.39309588884697 -0.609949229335020
3.14087544517650 -0.707483839373950 -2.27047990384817
0.521457190417320 -0.591670684504732 0.514453681841465
-0.441145385419113 2.77667503309525 1.46705388358379
0.448277755169089 0.174367195020184 -2.12659400461544
-0.116082512775864 0.589734468828005 -1.99001902566564
-0.413149232944396 0.247656671666575 3.44273592146241
-0.546452402655576 0.420582470895079 -2.66197071615713
-1.86307763586324 1.86706773015881 0.547332617321800
-1.16324748108199 2.69226701132060 1.27246848650670
0.313919206700315 1.59940281765070 -2.21639452632133
-5.966262810704088E-003 -1.18991808608286 1.89994877134959
1.48264518455541 -1.32947337469388 0.679199393845801
0.445429254508539 1.31129245294091 1.43952854431198
1.97460315269322 5.390547634909441E-002 -0.371619322665024
-0.120874125825463 1.87372827295993 -1.68394577250051
0.800640815086872 7.033723160830603E-002 9.013761835974962E-002
0.901450748194376 -1.08564039087606 0.558747032706160
-0.147198519229753 -1.49944848308781 -2.00920304152952
1.53565592923918 0.314771692149475 -0.145954116299842
2.16032024478440 0.577934880130937 -2.22368275288875
-3.41898748540490 -0.414003070614708 -2.22977338798121
0.147660779204191 1.15901137202093 -1.12378402624877
0.326226978044572 -1.14404648782288 0.755992162736645
-0.110258061520519 1.58682306615549 0.280983811085235
-0.336258300606439 0.303894168465945 -3.441898211010067E-002
-0.634966595535740 6.577363600672017E-003 1.50588154415930
2.22040564493520 -0.366306254396099 -1.61543201833750
0.656555326841295 0.176628141549766 0.134325964137616
-0.399112807494601 -0.411362562969239 0.115625324166414
0.827750485010559 0.423992534358467 0.417000250206687
-0.342057043373764 -0.862468059109280 0.758329832192936
6.051993138456640E-003 -1.28275768830153 9.622758416260380E-002
0.330223364502666 0.365896061821313 0.216614385138045
-0.303532716464412 -0.406795521002682 1.45223250008158
-1.82421328967081 -0.296784802456517 -1.61646904685007
-0.183223211895715 -4.281363742495540E-002 -0.634463097347100
1.59896279046585 -0.377291007926263 2.32522885490683
0.212811990773750 0.134104253456658 0.481412639806985
-4.532219595766247E-002 -1.08643287283723 0.408363529386853
-7.103555026437387E-002 0.515738852073288 0.207353533513826
-1.42736427319161 0.955836963235400 0.742814305157620
-1.12267303565607 1.716649660299324E-002 -0.708158891960511
-4.251846573339987E-002 -2.47756053138982 0.364663092252414
-1.00130503525781 1.32146044760491 -1.57252126726845
0.131698536501945 0.974501774136293 1.15766694440207
-0.327557711623942 -0.617253235016307 0.516707113439353
-2.38014423112380 -0.658211426857475 0.584189851425813
1.75349890314059 0.284277635610880 -0.204478967062135
-1.24069212377777 -9.865935671090996E-002 0.628926174385183
0.688752867336366 -1.354170570351743E-002 -0.587586335983239
-0.103678264998187 -0.325962548310786 -0.732277646974772
-0.267963975283157 -1.33693815357627 -0.427483111842088
-0.242100037840923 -0.521247112810063 0.142152484676444
1.10247157820107 -0.564582603842943 -1.40713408864567
-3.00910135252701 -0.245509572808719 1.19054725130612
1.54222345859122 -0.407820317841568 0.154896753668498
-0.657878841117505 -1.75805391403233 2.64647371856265
0.334888254113504 -0.885330967713948 1.86314440071930
0.102058205827546 -0.243564396989076 -0.575792646775519
-0.422691260777991 -9.930076920010825E-002 0.860727990401518
0.600356396573922 7.465135837522169E-002 -0.882990250130192
1.96985478430808 0.122576450550557 -1.51017716664837
-1.93411029373742 0.271582353538861 -1.25698468118257
-0.644360027411671 -0.927758005187855 0.758605787176759
-0.678932682254902 1.72211845741978 -0.653836205518797
1.68732000339541 -1.16571399578372 -2.96906971152701
1.02516355572593 6.257886053302011E-002 1.16026064282598
-2.03024235909535 0.541288611018543 1.74858713420009
-0.692652605064353 0.766435381397133 -0.532672898499023
-0.930718019200365 0.371837849371325 -1.22029698132958
2.941143919947338E-002 0.477307528382669 0.189116785040045
-1.25565487536114 0.222423530416661 -1.42244148245299
1.97737418685051 0.365084458955713 -1.81378941065049
-1.42305462874289 -2.14016576153574 0.200688237955421
1.25282758554996 0.411216824095016 -2.08294300411932
3.65409375390067 -0.220817383439655 0.650219787405456
0.261376895067045 -0.394581981639421 -1.90410503816059
1.861725326571747E-002 2.66021910834112 1.06149324664885
-0.548954722783399 -1.74144510427073 0.738434776837339
0.352724797610173 -0.442653454331694 -0.220468187190466
-0.772514791111938 0.560704236288406 0.737375669670996
-0.804088534544933 0.536994168466157 1.43084056182747
-0.403229604357363 2.26478186421158 0.766797861938816
-1.47348708855513 1.92083161002316 2.08192328385786
-0.373608832819412 -1.95175862933119 0.348698030978431
-0.121911937350896 0.157624790880046 0.796321580662909
0.361641740047090 -0.327346071148757 0.416541785235270
6.788161713973151E-002 0.415708520277494 1.00100565007907
-0.218921664253473 -0.259443349792840 -0.854314849404309
-0.863472659268463 -0.396255584519195 -0.149507902945403
-0.335933235179713 -2.73519654042231 1.14657673561874
-0.276654406784309 -1.19821768716862 -0.472418260142547
0.111044333741506 1.06237047067641 -2.305219300622920E-002
0.274167624752590 -0.705761708847423 -0.961473324087560
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.49851287959251 -10.2686987822034 1.70504151666155
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.23914015271923 -6.89278838992705 10.2810866477098
**************************************************
Configuration num. 161
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.744845281086070E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2752342474080 0.210760256422558 -0.158897905405761
-0.464693448914457 9.65837743828254 -0.213440379402609
0.334256886840780 0.544233921717340 13.4021201228479
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.61539859506333 0.291336243253769 1.06926368356897
2.47859843058485 0.368410839715876 6.10533455370464
4.00719060551090 2.69298374849397 2.79557180711070
1.62791984417693 2.76220610798999 4.49460813520180
4.94288926143739 0.439886391611005 7.80721335697630
2.51188786796257 0.799446896878364 12.7817442484919
4.20049621676846 2.97000161136178 9.24253950169542
1.93726570441237 3.23469596486971 11.1217608561997
4.51967777581443 5.11836723978559 0.973859498954459
2.22156944901812 5.39633433034482 6.04494644913558
3.83240393629009 7.49022874417436 2.48624255695849
1.53558586002651 7.64625181353004 4.24779929439100
4.70831500727735 5.33202197813006 7.71815220359334
2.27117891384314 5.70614082865704 12.8631319148284
3.89803207538857 7.82339761644703 9.35328952945265
1.41256256027011 7.97457416340660 10.9779858831084
9.90593269183076 0.444828895180965 1.05006882959139
7.55024303087243 0.705667519189405 6.11748392641376
9.18130439396329 2.99295484139220 2.72247486631330
6.72025529538238 2.90017744561042 4.38782796608702
10.1419591091603 0.683769451711189 7.83266125316374
7.70818390283365 0.874401093372362 12.7779340233863
9.55016854367537 3.27055556452704 9.43100980378129
6.93787698272559 3.25028125185935 10.9629508812718
9.59996916651353 5.26967817445413 0.915292229031581
7.24925466620947 5.33263388685504 5.92560928123459
9.06911059264153 7.62217898016441 2.59703908952833
6.54536466985992 7.90592303532507 4.31603089276297
9.88115073028606 5.51968791013708 7.51954657636995
7.37402939916733 5.66368685365637 12.6150379681012
9.02606011817539 7.89331915840810 9.29773056532151
6.57885855403453 8.04492043608306 10.8342577696004
4.29547766216479 4.27575346296859 2.35301862843976
2.43190130491913 1.86292369242136 5.59944766024457
4.47681168180566 1.87522253900897 1.42719821549974
1.87710158685192 4.35237455158566 4.87633718499142
2.41724601614250 2.51118888041708 3.14953432838172
1.06492461589288 0.117118305539966 0.508047584539809
3.37319420301109 4.75518576085434 -5.807330285420371E-002
4.69622591461339 4.57498571977404 9.13440953391765
2.53648478416692 2.43198159964620 12.3791869853393
4.47903176667614 2.02779064784709 7.92544948196287
2.12159781922332 4.75272691762658 11.4872916305702
2.57722007078611 3.09530623700609 9.62676149203422
0.904924344690211 9.54878119201807 7.10727326386576
3.71058598046558 5.01584519585719 6.50267491313660
3.95272714528403 9.14455787516055 2.19162334972458
2.28353238926242 6.91082328835884 5.54389994306443
4.36018351066373 6.68386437651483 1.27522257862116
1.56237468785552 9.21132745832492 4.57692878794738
2.26865307185148 7.31325809937920 2.77084117847809
0.876066790391860 4.72944474160099 0.653612450052266
3.52414350545570 10.0531092678605 13.0107448360396
4.09906485549585 9.45107492803312 9.08282958343595
2.09076291962728 7.26863991854725 12.3832920017585
4.26098839908033 6.96984421374785 7.97303266201857
1.61275088852904 9.62875839414976 11.2103053674639
2.32192356164395 7.52019318330204 9.69870118605266
1.14847914324798 5.26588261715569 7.22092671780417
3.51731074919906 9.55701072180805 6.38421701611400
9.17478378421769 4.57028926030726 2.38219814763487
7.50726083706199 2.29751710991704 5.72175876052586
9.60131275096515 2.03057349482646 1.47656190066768
6.87306575479237 4.48294463246370 4.54988251783130
7.57228154016564 2.34474243745336 3.09241867418868
5.67744740943148 9.64693654425498 0.203974212463995
8.53367599201378 4.92356748748896 -0.184490693508721
9.45423384950247 4.65964812653914 8.76035228052045
7.63563156557186 2.43155982032925 12.2556141876187
10.0522969878767 2.21187619262154 8.15786897249096
7.04511287216188 4.79630535338463 11.2912141159692
7.91893411037117 2.97960731969374 9.64212552232510
6.04549844057194 9.97076084530802 7.24816712625293
8.92277261450206 5.11853017542388 6.29297079901068
9.41656439836884 9.17070496446303 2.10898275952065
7.20084011103100 6.87181811791421 5.53926482005968
9.63472392248700 6.85538920867189 1.15341016298034
6.92163147606147 9.38593934277539 4.62388408139377
7.57232470464060 7.61569579039323 3.05709044128218
5.94266393215565 4.67081623512024 0.261788724034956
8.74701057851917 10.1830837142050 13.0355386648485
9.56380039669438 9.44974768754756 8.99260876474272
7.25206682481626 7.26170513984107 12.1561718393072
9.56505873270298 7.04835363612502 7.89530693993100
6.72142777107198 9.57146259232052 11.4080963608357
7.39651428160173 7.61319916558165 9.55595750186787
6.26237879405796 4.95139479481098 7.16398224140845
8.51314592360644 9.97206490431167 6.53526435292178
5.02744118416369 2.28438555310118 4.27578361573520
5.30162216209732 2.30838865503365 10.5128708648485
4.75652062541561 7.34988362742656 4.07053890639168
4.92410026409650 7.31082512709424 10.7886608120712
10.1218224065292 2.70703844418033 4.36156414823898
0.205723064296075 2.68796455832311 11.1159538451467
9.96483678678818 7.32398212603272 4.04507742573074
9.99941152658320 7.47434665761555 10.7540852860722
9.99057521695371 1.72927060931512 4.76776180188785
4.63075942753047 2.80734046948688 5.13880832188863
0.308388445851765 1.56033386983957 11.3527488368655
4.84463555779795 2.34657093766290 11.4765752466465
9.84543541735513 6.22035823805375 4.29475078697720
4.21537433083500 7.76162629644533 4.84955043971189
10.0095457982950 6.36235393285245 10.7705745565871
4.33243459292616 7.49188856924833 11.7777455068230
4.86792984116369 1.25803264626870 4.55145221517120
9.74443183822485 3.40307853435940 5.34234105846828
5.56906700878063 1.38254085737088 10.1717800484180
9.79164639763496 3.25715505142691 11.7503362376971
5.06269824495743 6.35086409072359 4.26257073307339
9.48100897398473 7.93765348441408 4.81431420501908
5.01854386405809 6.27836656408160 10.4066849640790
9.58008931364551 7.90126649978226 11.7450586357975
==================================================
Total energy (eV)
--------------------------------------------------
-809.971399006277
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.07946274388292 0.799202247085932 -2.24906601355165
-1.39945020501858 -1.73995379940750 2.34286172410742
0.727244031223097 0.622467729350498 -0.935031926857733
-0.328145373329426 1.40595449588352 1.69880430250295
-1.09180907826495 0.824177233586532 0.441528461929515
-0.642696150710311 1.58116014170984 -1.40469096731926
-6.652744246541571E-002 0.356430145831195 0.725206677316507
-0.885837282840074 -0.475149463450077 -8.912348545023374E-003
1.34150270558817 -1.92473651565677 0.274851082920301
-0.229250198746932 -0.554338246044252 -0.377550798201309
0.375728116844179 3.61343813818733 2.75996367793722
-1.84698756815340 -1.93317608242035 -0.446165626561894
1.49315920840983 2.53527977043042 -0.790693628462107
-2.15138034870562 -0.479773845195509 -1.66816835658803
-0.278073648114650 5.170135044317355E-003 -0.115221219908604
1.04634305713864 -0.262469055373143 0.877807268006626
-0.472150924077507 1.17826834797156 -0.512023400359514
-0.254403053005190 0.158768837367318 2.43668055962528
-2.16575361515821 -2.73193505910716 2.44310989867192
1.08327526668616 -1.95378752535905 -1.34939105736701
2.09344673251889 -2.67370048636279 -1.12480718815211
-2.16454146980532 0.636027655714301 0.784022350475203
-1.49964365326484 -4.86716964538044 -0.454365786131194
0.307201967154777 -3.71584544631511 -1.67159771787862
1.59839601012683 0.288427998093050 1.50740135063814
1.96305499852101 -0.425426334043364 0.111145283250962
1.67541060168362 1.35076806599934 -3.38568381017687
0.423011228734666 -3.93461691516821 -0.587580980261183
5.884918574203114E-002 1.78362783260142 -1.39364023860269
0.259912347516870 2.43598841227366 -1.00718336868051
1.02390616206442 9.815099641154056E-002 -2.43563564743869
-0.592931538060883 9.000567807151416E-004 3.92296151920995
5.968754596420361E-002 -2.063313040378073E-002 0.181013144779682
-0.121522956690729 1.25055679299833 0.847871550061859
-0.716664236372330 0.121173167820239 0.597999105183715
-0.138807673323802 -0.281816201011921 -0.620629754158755
0.947064730257054 -0.415887852797458 -2.33748586721419
0.532577694205950 -0.138442214650069 0.472540606038446
0.788508296470114 -0.299105315750303 -0.132765969352463
-0.960021074359243 -0.862883407183847 -0.647338961927480
1.19419457354816 -1.97867327323089 0.568200487869718
-0.175680760747146 0.618863048203176 7.972569062927611E-002
-0.251701159965604 3.15397875157448 1.28710355483088
1.12360791307298 -0.947203256711047 -0.489367865059356
-0.519098114679750 2.12406799468394 -0.412285029223115
0.748233780402278 -1.23658816984407 0.523354799398540
-0.236315440261366 -1.55054287597115 0.768460612500273
-0.457187605215934 0.949762838175379 -1.27687247394441
1.25416827486877 -0.692251018195026 -1.84857273463093
0.466372653932255 0.209831502193994 -0.713969484225200
-1.57178380369712 -0.491923010019562 1.27545541238228
-0.158340144736202 -0.316428998970512 -0.684257716286995
0.198944918490651 -0.303421579984051 0.604514160187827
0.358710346020293 -0.563001982043507 -1.60394676059085
-0.183837546830809 -0.137456493488771 -0.278027996112487
1.06597958370246 -1.00518014140512 0.653577769428597
-0.207744924263229 -1.11531458511989 0.280344607708980
-0.198207748286237 0.282927952289767 -8.564870004606634E-002
-0.184196430156053 -0.690559427626564 0.894113413179923
-0.175932785830474 2.536750543445475E-002 -0.209741216622369
0.533092357676245 0.354969619669467 -1.47131829279415
-0.700402943296772 -1.24920662284294 0.623185618293461
0.564036427382591 -0.488550643930295 -0.394675384630113
6.179885240018295E-002 1.48509894030504 0.926044320475819
1.68348655856018 1.70931534953903 -0.596350427810875
-0.467044016112674 0.943736691055354 1.54834065767032
-1.01970863603084 -1.10780703290306 -1.45845680661434
0.955523425988608 1.74109417944845 0.764491403143107
-0.275195772477653 0.219010571834658 -9.561991925766027E-002
-6.689959329375358E-002 2.59298361485778 1.37236977930848
0.150578645845508 0.970435479618930 -2.517784807188383E-002
0.244706604692069 -0.238458596259902 0.761656476972058
0.809383225374453 0.297405482872423 -1.93546466314411
-2.42502036927602 -0.766218253511149 -1.09103040546118
-0.405389769087908 -7.987448353048711E-002 0.862912903934237
-1.33170489319706 2.39113971262223 -1.08378945927946
-1.56176303035660 1.12211677460894 2.08862863315022
-0.490184247524571 2.83022054871443 1.12674498969672
-3.05252388962096 -0.825974211450060 -0.625681660066045
-1.53581242558451 0.438417699098822 1.98164119570310
-9.281275690643566E-002 0.193873420514088 0.603028750368659
-1.31654149448141 -0.460362396536187 -0.140464199687876
0.396955692022453 -1.53361379600692 0.590784097929573
-1.17152791170223 1.89825327889725 2.23649613686365
0.252466421753216 -1.08339259791776 -2.99525973101259
1.98825980769523 0.489281926049833 -2.33914149886114
-0.948527954734221 0.712262801088666 0.134055991680989
0.605098721601691 -5.760627242785558E-002 2.425512258669865E-002
-0.336051918509441 0.778475066585641 -9.262654337912642E-002
0.872370222995185 4.04453893419953 1.25921896723240
3.02277579004463 0.361243806765597 -2.04579826463584
-1.44928572486193 0.826561916430583 6.324973138941087E-002
-0.856545391708953 2.25575150609776 1.17597966606783
-0.823300112204613 -1.04934926875725 5.655766903119253E-002
3.11051520251169 -1.50902180262572 1.71715369401621
-0.262996934150308 0.224741696754230 1.58147714197733
-0.437761030208549 -1.27012369673102 -0.111215747632411
-0.743199064999695 0.463462978418912 0.424182741630778
-0.552190955219641 1.32836460689478 -0.915802381872324
-0.714834731679781 -0.667384978670540 0.978805566108637
0.206492958543785 1.14563667642691 2.296464689145778E-002
-1.18366714216261 0.658857959021486 1.90552431638043
0.292006741427824 0.402144062031256 0.461534205380081
1.08355545849500 -0.577479689631280 -1.63815288971883
0.251837665013484 -0.894555405042473 -9.737662772001245E-002
0.751103129584461 -1.40150489099735 -2.85149894985360
0.935876454823937 -2.61562023882621 -1.940172823831286E-002
0.705315013712885 0.205906532287114 9.577985962140986E-002
-0.544347387045831 -1.66204062898933 0.441534156477849
9.562083035263872E-003 -0.165509989537733 0.269762070615831
0.149411303080832 -0.274077379095044 1.11235092911674
0.120249206980279 -0.801470483811147 -1.31006330531415
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.34608695487756 18.7817986186887 -0.293562171500596
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.266981800400851E-002 -3.12942372577264 20.5007235712433
**************************************************
Configuration num. 162
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.744845281086070E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2652348150834 0.238060778268803 -0.162693784257693
-0.465395025325142 9.66746053680754 -0.223486986892791
0.334279988768849 0.544271536059511 13.4030464008910
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.70809154099547 0.378511931984126 1.02797584271634
2.41244835791195 0.332773102213118 6.16420634390192
4.01891368667916 2.74371285649454 2.76232516484249
1.66965913492614 2.79572814019990 4.46812272208566
4.95921924254481 0.532989702270194 7.79272691646801
2.52848172748223 0.861519057995424 12.8122100360077
4.10984144268356 3.09919263992035 9.28800962693290
1.93004153243687 3.32845613035954 11.1591178592382
4.54733715526989 5.13640301412953 0.982382936805262
2.18251039985990 5.32113409124122 5.98656909882154
3.80113553076882 7.60340213486417 2.60933072961747
1.50062507486481 7.60892530539692 4.28303578653096
4.73705668020443 5.39454626712044 7.72965078339931
2.25793441213978 5.77579023232830 12.8642060440596
3.93455506282692 7.80024414986101 9.36207443992584
1.40787700435985 8.02442429900165 11.0304015730263
9.86408668227999 0.499197805704995 1.02766508986285
7.54083327056192 0.751749507894178 6.17359177789365
9.28978556822808 2.96192508010306 2.81309301132888
6.77545890131537 2.89166543173739 4.22597054468452
10.1535296219952 0.611317374792491 7.78781570280275
7.59945712814522 1.01252258780576 12.7489655796413
9.52515165539516 3.15499401023558 9.41701422369060
6.92316627699952 3.19635095597394 10.9149099634727
9.65686663833035 5.29239638717541 0.950498325765911
7.25091709976844 5.41408187592831 5.93302173792845
9.10504988868806 7.74644347436287 2.60185047816429
6.56401945838809 7.79318654406200 4.28392258966487
9.81438655163590 5.55422936966548 7.42465374607533
7.36485513169924 5.78381561208316 12.5575616134966
8.97985080266016 7.81328719889955 9.16777418933263
6.50417185769950 8.05271161905625 10.9001124648593
4.43768514247958 4.26819585232414 2.30811316591748
2.54107159126555 1.89037692545909 5.56012588892166
4.34908429856983 1.91716527186937 1.45112899765549
1.90735081308105 4.43101458150230 4.74146924888836
2.39472879332786 2.53832932724840 3.03390384060336
1.20931165454200 0.122220239610089 0.625921175672441
3.36752001181620 4.85290865148564 -2.621142760559444E-002
4.65814379827000 4.61511597426225 9.14460576299871
2.64829631594709 2.41551451702648 12.3758542926184
4.39528269617592 2.10675238513996 7.96185455913862
2.07898738090150 4.88456230270052 11.5691198891086
2.48745512438689 3.13288585476544 9.61824740488704
0.790865950586007 9.58296770276299 6.97386940883536
3.67555447279140 5.01518886400041 6.59164693552332
3.78543970305952 9.05894299193718 2.04036342719660
2.22935357699232 6.85948850458671 5.50709028912737
4.38646220137112 6.71988171449862 1.30538049701897
1.44386530280922 9.22871362061782 4.55341258840497
2.16514028918397 7.32882947012133 2.83361599682376
0.948235166208031 4.74232028820113 0.697414267865780
3.54563202555241 9.95963939234832 13.0275590106817
4.13596534566327 9.39917108565247 8.90656880110092
2.07873401701161 7.31103191675773 12.3905430643225
4.39231780865160 6.89483296783301 8.14451974689312
1.51103519907905 9.56897268749003 11.3936095846397
2.35457338364961 7.67724836552096 9.72422993649589
1.06134134016003 5.20167448472363 7.16799949972337
3.52261375884400 9.63414135933819 6.31233942979423
9.23152178551872 4.52179577332882 2.36288234958768
7.42469482185444 2.28800797180610 5.69743835399436
9.78674118937576 2.08937920902808 1.53892499256615
6.84774138027074 4.53305794829981 4.58158485927499
7.75697048173072 2.47671014766601 3.00488187542569
6.23854934525982 0.181855590010893 0.592191511607427
8.87394475459226 5.42139338546617 13.1509520229214
9.52162051964867 4.71851182401848 8.80616811481678
7.62923197478771 2.46901855559330 12.2199083631825
10.1147637102842 2.30919607023303 8.19668015970591
7.06537642375958 4.81745366453753 11.2778939566716
7.99254806904393 2.94616047380561 9.74528410887295
6.07489321936528 10.0579970126132 7.14921832925216
8.73738882341290 5.03153099513096 6.31951778425135
9.27941846558555 9.30974284920003 2.21440419044708
7.17943028089961 7.00420235599971 5.54890977993067
9.47999336601639 6.91828004983680 1.22757327022213
6.79407558931431 9.50169183374676 4.63349369195011
7.52597136426977 7.65343154733302 2.95697554418237
5.93876556661152 4.74584300295641 0.333702240287855
9.16056025963582 0.806021399634206 13.1900476977937
9.37449638297653 9.49080469586809 8.92411642643584
7.23657352721548 7.39294454241906 12.2757852848265
9.64456507200388 7.07858952368267 7.93611938215841
6.78963054819815 9.63179618816842 11.2449220634992
7.27260628567693 7.62403230968235 9.40426627949323
6.25626886578442 5.00356695568442 7.19088707462361
8.57936167650059 10.0432798411149 6.48450490547030
5.05158752990511 2.32976214370296 4.13034645234919
5.28802128374728 2.46142886058920 10.6759029189743
4.85455704845380 7.26129282762160 4.17277641689449
4.85642068709774 7.30120929840260 10.7537312480317
10.1718546662281 2.67646302232231 4.29905421927882
0.232154611842590 2.78042910724804 11.1117390843925
-0.193707343441990 7.00567281611998 4.23142285053822
10.0075301747256 7.45627649533075 10.7570135665114
10.1138710204660 1.54040528112200 4.43656084263762
4.67256948065944 2.91414716978833 4.95726900376409
10.4792480416937 1.85872431444020 11.1610742518809
4.57107217870809 2.30834566283492 11.4983844745685
-0.139649037563898 5.88700227733811 4.55754692557521
4.42430981298450 7.72902147645662 5.05637117930618
0.115012958609203 6.15379571566154 10.7410394187951
4.50236586122955 7.96017728371442 11.5969062189344
5.04405296472826 1.33081252884517 4.41342873708676
9.62792892511630 3.15147155652851 5.25731400233632
5.75775915043636 1.49867770130332 10.4767337589456
9.79195571625629 3.37289891099501 11.8305582395963
4.78908087169611 6.12151253529014 4.31073219879339
9.54061203781344 7.75968510170133 4.95164925373381
5.28281674186646 6.26610120924157 10.8681396206655
9.33213544194921 7.62250785721430 11.5298178842303
==================================================
Total energy (eV)
--------------------------------------------------
-811.124809902616
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.35229263050271 -1.14681901700855 0.112811927194693
1.00242453891790 0.921943979647873 -2.43872952075488
-1.09719324631507 1.33814169687191 -0.673231621920553
0.936393233639306 -7.792608966400144E-002 0.371288261478717
-1.03724691369629 1.13332862656582 -1.38608683695609
0.797464210823630 -0.904862591735021 -6.811938226425855E-002
1.62310732698955 -2.30940014397504 0.446874370763292
-0.471757856693183 -0.525966535973740 0.858085510321950
0.132879659321111 1.04084478923656 0.385507097034304
1.01718913002096 1.36813291277299 2.38481020781535
0.401261289925184 -2.26945194047592 -0.513226154604128
-1.15148971720064 0.848219100218833 -0.607738796252321
1.45121706689436 -0.112312588745019 -0.368654471271070
-0.401081050727103 0.582806876914489 1.07767413470360
-1.19170268996062 1.36570327124177 -0.588609349319090
3.253095787383508E-002 -1.50742058305706 0.504389567364995
2.41034024005383 1.45964210986114 0.565240566229777
0.968763325365238 -0.634563596062067 -1.00331398238705
-0.708373611118323 -0.114363619833324 -2.06371151342910
0.645085408654583 0.712661679797288 1.73515607456018
0.616053021484906 2.80807993204867 1.33967897875068
0.368657409816388 -3.03160509358705 0.110357354804371
1.09025052653101 2.47427100279865 -0.482341754193972
0.242472290265242 1.72186925209826 1.31793935459371
-1.36597312842880 0.220282909307638 -0.183533765207677
-2.05783736076679 -0.744819790428795 -0.982660785450669
-0.226543423245856 -0.720845325609286 -0.446533304799418
1.55273273350714 2.86008382399648 -0.871157532581984
-1.15447732251221 -1.29810325128704 2.45095344203692
0.214686944829459 -1.51684858132271 2.05659430197853
-0.470937777269220 2.43565205106609 2.57364070319287
2.10638483140942 1.925947997016777E-002 -0.856265272039190
-0.754478983753818 -0.522951979435990 1.72574417658195
-1.18284699179689 1.563251228016034E-004 1.01039749456893
0.753687730686350 -2.16732938820681 -2.04834478404853
-0.458385965425155 -2.11778566130723 -1.37181759580413
0.629052065962995 0.287267509537300 -0.176446879748154
-3.09048975386262 -8.867716668541119E-002 1.82211978752898
0.239613491424513 -0.617609165233111 -0.668969013070147
-0.554961887292675 -0.231439855302789 -0.524397975507413
0.146573513301063 0.763861619724355 -1.25483996682426
0.325861379854403 -1.927442971665822E-002 0.601014201939351
-0.411623513736431 -0.920032321175023 -1.67358432935119
1.38529956934341 -0.276875255031505 0.395500141454473
0.524334943892396 0.697182878855784 1.23945126790797
-0.723521478978063 -0.841644466996513 -0.431874883261616
1.31258495152694 3.14103086348600 -0.259239138441900
0.565206056581371 0.309361309801747 0.570882626444602
-3.918137494794111E-002 0.626395188624835 1.52048302480761
1.05927632988922 -0.278516782042615 0.666354870559280
1.42983201370744 -0.569439577987490 6.216106851277187E-002
-1.17319543732513 0.343028282359574 -0.294113823805206
0.842394380383473 1.44473620846061 5.210890744792901E-003
0.287365334466101 -0.971609973751837 0.803145697345566
-0.121643933821433 -2.404725594598272E-002 3.607001085038319E-002
0.321199130994136 0.514826214908162 -1.59272668457831
1.170261320460603E-002 1.54858856271213 -0.655789609917884
-0.897699665487507 1.352360039925773E-002 4.459086956469999E-003
1.59575535262032 -0.631128823367522 -1.14491224329963
-0.280835432290140 3.088274692603030E-002 0.780729859749645
0.855329115571038 0.938453386673563 -1.07483060203672
-0.466343705589505 0.362674000634987 -0.810227848526426
0.231563770740018 -1.11821208325747 -0.795399828417658
3.601702263348191E-002 -9.354477953959935E-002 0.185057971381710
-1.45369734513364 -1.070814468719982E-002 0.380852415294733
0.694274093484892 0.153524622019448 -0.464292245271806
0.590339419251592 0.557428830894610 0.541880119338206
0.534416711250685 -0.249391859449454 -0.134595653864276
-0.860180485073673 2.04842796612117 -0.523816379136253
0.656370547850226 -3.37298581093632 -1.52368396652228
-0.228888842539177 0.354435512612946 -0.198377150950347
-2.02538862828956 -1.14295931423654 -0.669055772634830
-1.76028421738092 5.927608996047409E-002 1.19914949044771
1.82665379350351 0.223113900902055 0.285471869869472
0.341227501679305 0.933390168171489 -1.32566506480275
0.408763966164372 -0.832445924845506 1.09056095207853
-5.888591945630010E-002 -0.753571857435738 0.173485449756905
-0.803419138001160 -2.14271513838772 -0.206791603589345
-1.36077865749752 -0.784083129279127 0.374917248010971
2.04380585169869 0.581067339773252 -1.50215537092160
0.388947874296825 -0.902118766611116 1.11274510606735
-0.535643024647713 -1.73254640649413 0.431879501683339
-0.312689459384456 -0.764256947514564 -1.06867170292953
-0.487017321011280 0.143900925617416 -1.72266787161516
-0.237234792491877 0.751440601217045 0.539934346000936
1.94634300199281 0.742858810315440 1.14960978956478
-0.430163039569164 1.13297631379780 -0.483402926072336
-1.82397795415912 -5.437899319133903E-002 -1.58102929120971
1.07535249622173 1.59371088042837 0.315927215970174
-1.22416347094596 0.428170354860909 -0.918582430137394
-1.36084313868248 -1.02994015349866 -1.36392735057654
2.00020334036476 1.37652860212454 2.05570049070384
-0.227251240947388 -0.864572340328058 3.48603888941260
-2.52558351742277 -1.85406409013495 2.03463613230982
-1.08092270555649 -0.973376975783379 2.00946646646136
1.26931839803110 -0.784403543939515 -3.71569983915386
-4.954388263377326E-002 1.06970971374017 -8.968721372121742E-002
-0.416439952806051 0.169731141213775 0.797223301201024
0.191648837806135 1.70491467861502 -0.493712688838848
0.845262123552288 0.219479464452398 0.518138167955400
-0.505868155645352 1.62189906754129 -1.10692023458720
-0.422556978529913 9.874667574828574E-002 0.288673234436617
-0.943809632165502 0.730218414170540 0.670946784164946
-0.424221315835622 -1.47578950094860 0.379174899438523
-0.275188139605149 -2.17527776502434 0.528857551236932
1.14327755939766 -0.898882840487846 -1.98514083550144
-0.615537596336851 -0.878897534794770 -0.417844128431035
1.52695059288383 -0.221153658484152 -1.46439920644218
0.238966294361398 1.33558763856636 -0.149808061584248
0.617860696184493 -0.529350155840978 -0.933581217955001
-1.36041278552398 0.445857222981151 0.254585864164879
-0.750082008646742 1.127160581478377E-002 2.00899800220901
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.434185988848980 -11.8654332573355 6.66035502318091
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.539622369550570 -2.12340718050921 6.63038332249980
**************************************************
Configuration num. 163
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.744845281086070E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2415566234012 0.269336791988663 -0.159643361641605
-0.466547620459561 9.68262395512007 -0.239565797700427
0.334466056660098 0.544574490051344 13.4105068432266
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.62195210247593 0.326133681106804 0.958682699124760
2.46541872648872 0.385449205096030 6.09626861067608
4.00752457985350 2.74947334461732 2.70605886823491
1.70566929009117 2.84221530183666 4.49860562279847
4.88296518262301 0.715109866081546 7.77581689536084
2.46096699404126 0.883866206640794 12.8501560911644
4.09516989391383 3.16453154476905 9.39416982844521
1.91087087446206 3.34164748000970 11.2038137627032
4.58975718308266 5.11998717930837 0.975275976797295
2.29611477605056 5.31859319576866 5.92486363241066
3.74567594534628 7.60238973994840 2.59799871089388
1.41232355214025 7.53554509868257 4.24168834423889
4.83239496902521 5.39327322253314 7.69059846758037
2.20648472872604 5.79195874704096 12.8989897791092
3.91293578594401 7.88577486751048 9.32793580312303
1.40645343118818 8.02039184417547 11.0739809203837
9.88674895624376 0.555586545785988 0.949006928761994
7.49583098985351 0.818435061996326 6.15606902054569
9.30215344932528 2.97153776585019 2.75159692342774
6.74098338985481 2.87418368172126 4.27036041084749
10.1684553340500 0.661231151639565 7.84114731342809
7.54974690306600 1.04398858798226 12.6867287672976
9.52406966289144 3.22345830786476 9.30452176487780
6.99442838475726 3.31316496267824 10.8929214982460
9.57048268688450 5.37879121556751 0.956937143597346
7.21559572928939 5.37373551641998 5.87534275701094
9.09548189703550 7.82460915069199 2.60662023918808
6.54980124597629 7.83327444540576 4.20818697221415
9.77401896160735 5.50692898908163 7.37953150541570
7.40676061496227 5.80520769052801 12.6053855927435
8.91112711350342 7.92639822242225 9.20287599387844
6.59469599323793 8.05430809235704 10.9476368523227
4.54328974762927 4.31737972580844 2.38417241822148
2.49770752834935 1.92036455204363 5.61841206691613
4.24888309597569 1.88750386240486 1.30222327210945
1.97209021057397 4.40923903378091 4.59578268631025
2.43373396293194 2.65165324898156 3.00908425787800
1.22255233971479 0.115387494047587 0.777047045576849
3.51546345883378 4.87572298939960 -0.166546202696781
4.63993577097892 4.63553843434539 9.12973527579910
2.69650636494688 2.50710211475972 12.3387523904459
4.39394345002130 2.22436574835098 7.98951839860563
2.09900497476380 4.97163652034984 11.5360854179642
2.54521666535219 3.07032024597332 9.70704505222798
0.858276860530894 9.69963446699441 7.05294995271885
3.64703708857702 4.87212664751465 6.64711267577300
3.66142216651097 9.17532749002722 2.07935940323888
2.41933504746200 6.81182969173944 5.36210571165799
4.35688048786539 6.68967991136364 1.42838419595352
1.52689048503414 9.12183293766460 4.63002487072474
2.14820509803588 7.30563477790815 2.80330411126295
0.967429207207627 4.89763105957874 0.701064115809142
3.54501018028354 10.2308343106679 12.8537130997989
4.14983517668379 9.39589581563091 8.74907345442529
2.08683013448903 7.35842680040756 12.4349823595576
4.37635971585142 6.91658976860862 8.12331166445027
1.51213183154213 9.66863814349081 11.3278517293843
2.32115910195094 7.79689806214357 9.70356729056055
1.03538690193803 5.08612729351377 6.96185740623845
3.49541936590101 9.82037321171809 6.33606079610917
9.38910503235060 4.66188088730354 2.34822886775385
7.46132792304733 2.31910129221814 5.60578008913930
9.94839793399682 2.14663892706036 1.52264902311922
6.89184860362702 4.48035205922317 4.61557781408727
7.64658038442234 2.53563524184396 2.96996605070505
6.30379500915848 0.199486965416069 0.658350281028256
8.97597939718803 5.44725041430789 13.1045139860691
9.50108012929822 4.75340049295126 8.75313050237413
7.56916915336869 2.62934517388341 12.3072475127238
10.2030376949454 2.20202014655756 8.22637587970508
7.08561689769856 4.92811340251635 11.2070850228853
7.95054017875048 2.83544756927301 9.64562951444866
6.37482524025213 0.616851919408041 7.34041504065311
8.72846467721270 4.91756145766044 6.33831979035146
9.23223532019466 9.34488215912547 2.13821324768274
7.11685700364077 6.97513765243385 5.55214386428641
9.37030841236742 6.97235330080058 1.27635519483501
6.68337625314281 9.41293843378017 4.68751470867331
7.39300140597234 7.69423015110002 2.84539945733262
6.10806971475070 4.84330888959237 0.442930918906826
8.76900545554312 0.356771751502387 -0.109190330796084
9.17720222835348 9.47387207133135 8.92170956251752
7.22952823018969 7.39973728803167 12.3045293071521
9.43688509786926 7.10874361933755 7.85458057730908
6.75682691354470 9.71086702124299 11.1415475213952
7.28547202158572 7.81714140938252 9.43082005309274
6.28605163869137 5.23522382022216 7.19684003847713
8.50963933899933 10.1894194366688 6.41797583645751
5.06221737299285 2.34689352021752 4.17544008446057
5.22919613671940 2.66426791348143 10.6809144058888
4.78506811022806 7.28581173778329 4.08324631544921
4.84620885191130 7.46908171422935 10.9359982769373
10.2536438070547 2.45689979143013 4.25810200011651
10.3551799256677 3.10002193869529 10.9077264537473
10.0009056704767 7.11630050571880 4.17837937662615
10.0032895571985 7.46634542772658 10.6959816558195
10.1629765648602 1.29755145571024 4.01421796808272
4.53518257606342 3.06773911919082 4.90601008877922
10.4314691913438 1.93176631156294 11.1033138911064
4.81117178615196 2.94958715646682 11.6815291038428
9.89879686981308 6.06533732625373 3.77695908997925
4.49998722643963 7.75534589797969 4.99838065092789
7.118791621270625E-002 6.08668374042174 10.7257106116168
4.43143946126753 7.79869724783526 11.9154367473866
4.86467341118974 1.36443458367764 4.43788223387628
9.62394455197486 2.78860073556411 5.11543007317162
5.10060989032918 1.62680620223156 10.9450701054234
9.71724535215320 3.53125474035470 11.8115765480446
4.63046754332276 6.24567579023500 4.34674059940661
9.31967728852920 7.24262682481418 5.12161154132393
4.62277956788220 6.34338811850431 10.8923718428283
9.53275592947566 7.81952044213938 11.6228082226911
==================================================
Total energy (eV)
--------------------------------------------------
-811.222844955828
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.00930997818122 0.558258268278655 1.61914020580968
-1.74268530812002 -0.552954487934504 0.906603096945953
1.57509851442018 0.559224824325080 -1.16855258633418
0.329661009617621 -2.44774310613224 -1.43023170031800
-1.39479304109570 -0.433309430223008 -1.104473802321397E-002
0.457860319881639 1.49143990982229 -1.17882593636928
2.11537967056705 -2.08762667660861 -1.93293788671069
-1.72423748650636 0.854937707646982 -0.396396082595733
0.622033753545172 1.23858176304409 1.36268536030900
-1.36124574570451 -9.576701030018778E-002 0.228143755065279
0.321083075070033 0.855699841333186 -0.142628892949240
1.38083984946440 0.155125482968155 1.14078796326416
-3.90348044259113 1.16032704260673 1.81243461447130
3.98392022126710 0.889125447147402 -0.900110524852915
7.103488797509697E-002 0.944256315771361 0.859395299048208
0.886145322444387 0.185912016639803 -1.00697839122551
1.10445855381552 1.52846820140369 4.51906118250738
-0.697444816199894 -2.33093224543597 -9.684913897433391E-002
-1.24040619944900 0.559250474405907 0.168852797370115
0.830174593173389 0.946307667317196 -0.462083895863000
-1.73494265944137 -1.30585046865500 -1.23109664901464
0.298834853773532 -0.665680792121660 1.16814714725767
-0.638458178773090 -0.238542301572780 0.668375867859530
-0.871067723763176 -0.960586096471568 -0.255093879577581
1.65031492599299 0.980861046660949 -1.48253579102820
1.20320276805168 1.19217135445577 0.498273407080975
-2.74726325171458 -0.300504177914747 1.45821328489122
-0.234594673354449 0.335257296147104 1.10558739605092
0.500488230802170 2.72387776194385 0.830515033227580
0.496860036533120 -1.39502425218046 0.190793978425024
1.20681039088670 -1.48422570169473 -0.249617064595559
-0.861889216463070 0.652411458342229 -1.35273787110464
-1.09181790448905 -1.26443643135451 -8.035194995543224E-002
-0.668263763288967 1.24426248421314 -0.216407621591927
0.501385974175637 0.131164394704955 0.626233831961903
8.386926257808403E-002 1.23741890908397 1.51815024844542
-0.558113507424986 -0.649497054974104 0.445605203620979
0.356307166383458 -0.352369967296807 -1.60326482798091
-2.08810405294496 -0.115973964663375 -0.496151555797954
0.157091027486520 1.25642192301504 -1.18040522719803
-0.991116765890523 -1.83515143157916 0.988156413857547
-0.473753713500655 1.61146600824051 1.80219391121355
-0.893136938553726 -1.88232503779061 -1.32992305094271
-1.22805806504483 0.115868738876646 0.552889234065481
1.07596385519348 0.237006489804692 -0.267647464468292
1.57074021814058 -0.146900721205506 0.380375792617963
1.39927313931416 0.215921933604330 -1.08309001278286
-0.661716766937928 0.484652341897766 0.321877580950376
0.424405855719179 -0.292998889501252 -0.921139874594280
-5.310957696326982E-002 -0.125275511886353 -0.485254791989327
-0.727059394952473 -0.509678414441492 0.215099916699189
-2.82033814618674 -0.482802511029648 1.55312229222449
1.21637226659685 -1.28405240898059 0.298358447126918
6.907395738001723E-002 -0.162532191141548 1.49441898093854
-0.240428144795170 0.133876714140546 2.590041334641200E-002
0.393439856327441 -0.440589988956230 -0.756652846276974
-0.721646220080976 -0.214089745869411 0.419258147347886
-0.509637276258982 -0.427066921161591 0.416438131499947
0.226845630913276 0.210426876311920 5.636798664831572E-002
5.301374175427558E-002 -0.995324821454515 -0.602703562070382
-0.633421547953109 -3.07517748076680 1.62197924265709
0.111940067500504 -0.325462032078626 0.633893332624485
-0.882555895039456 -0.841583484708482 -1.15206409014377
-1.00011477714743 2.993135677969676E-002 -1.15650758130157
1.93907682931979 0.648142745922513 -0.821670010247941
-1.77275117226304 -6.065130962294359E-002 -1.28057901598297
-0.724796108616845 0.467969671196822 1.574296145939514E-002
0.578778944019075 -0.987951783966415 1.00298850476453
-0.691219433371539 -0.476653288022243 -0.638299348713629
-0.229949927822860 1.60395800779648 0.583178810115985
0.359413364301635 0.735381853928988 0.968063779902291
-0.266810892057088 0.336869985579659 -0.237075274013203
2.74837323020114 0.121450601345977 -0.914116008194688
-0.879475153681955 0.273499358887445 -1.15746994091886
0.631401292802661 1.75694404874999 -1.26818997938111
0.249702080661478 -0.127806109995869 -0.984237771023448
0.436873559861741 -1.09950844619456 -1.15876758666888
-9.316813505263885E-002 0.566997867593398 0.570029204822596
1.73615028841712 -0.595530972291721 -9.181083430791621E-002
0.202909940837608 0.258981141267940 -0.813845778138567
-1.25835863592387 -1.08402230183433 -1.83298395142796
1.25975619117257 2.24083549741412 -1.42262609201079
0.904429234216448 -0.456043157081514 -0.127199175498634
-1.600251571348376E-002 -1.04461747974361 -0.380532800433401
0.339152621624117 0.671705078839926 1.78103481755733
4.786880872621280E-002 -0.662681514283630 1.54650198078280
1.51594168197397 -0.788898412098689 -0.740122574415770
1.43017721807476 -0.328894537987518 1.21947077345702
-2.02543349116953 2.61414950836769 -0.453068960697779
0.745876945055517 0.228480351914675 2.42488051083491
0.634866302760642 0.596596793120684 -0.474760458218357
-0.575946585517070 -0.585196618396273 -0.785888801802801
-1.45274836791155 -0.420267456481193 -0.800667449171246
0.479619235979944 -1.04918556946690 2.60031357105669
-2.53652842980918 0.226616710632726 -0.995177490753906
0.282752336464570 -0.255902851003458 -1.21444058294026
0.457124391100867 1.98366492019354 0.998917660378309
0.667363337932782 -1.11380475078422 -0.398876335991996
-0.332955948018175 1.89123615566735 -0.345665860440091
-3.542878114700855E-002 0.788367029548098 -0.402911974939067
0.443869011130337 0.544432831160138 0.755309825278423
-0.901595570059323 0.878361008685757 0.801691483552433
-0.826233986988737 1.45778285133222 0.827117020460678
-0.188553479305860 0.153726397943626 -0.692987231668476
-0.236051918527853 -2.11913760332063 0.925041057441169
0.480098978929538 -0.543554028800004 -0.133695957388834
0.591111015632547 -1.18443315975069 -0.512030417253282
1.24639268252134 -0.740283947964847 -1.76216271679291
0.378966814653341 -0.658927552027352 -0.331845781056350
1.38211221542998 0.138352012143306 -1.60168402726280
0.911228833588326 1.08849196102943 0.229868379129543
-0.321297711234856 -0.847744239083811 0.261920931754314
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.14150079007032 -10.7435692484991 -14.5193192392010
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.63777789054315 -10.8421954596032 7.35263657722306
**************************************************
Configuration num. 164
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.744845281086070E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2224094845535 0.290999228957690 -0.156755092787360
-0.467587238638811 9.70246776299088 -0.243162954964535
0.334545805878113 0.544704336978615 13.4137044096541
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.63323323620447 0.368859923661689 1.00556612613556
2.31352298501657 0.442820205477662 6.03035808758922
4.04508141565503 2.73905836982509 2.69969743965473
1.72294691156224 2.90570067206115 4.49780575100566
4.81592234376118 0.769469251463930 7.79770652332076
2.45874308477381 0.864815405574858 12.7467974936663
4.20500926363166 3.19298741955815 9.43600961809960
1.77941351496734 3.34175598302747 11.1644391702271
4.67342276613786 5.14840438654128 0.992883486801013
2.32134707210538 5.32658003491898 5.96499832915401
3.63485469794739 7.69318879686241 2.54419321031659
1.42914430593054 7.36057012973630 4.27402111831518
4.73621386481307 5.37410812071494 7.75243465382273
2.30134901039404 5.81165471196161 12.9513828429835
3.81676096528473 7.95488715089277 9.35827895806487
1.37838676901375 8.03864812169616 11.1029080321323
9.84062225302868 0.615572348176850 1.03815595457599
7.54266952101641 0.778696628833024 6.13635647572519
9.23364141630782 2.98987368320309 2.79775681600552
6.72330028651273 2.93790503429885 4.26480271926036
10.1560535131123 0.634703470007077 7.82678711291245
7.54723408362799 1.04665073081038 12.6860621567958
9.54571455239396 3.30905976770405 9.31270264217255
6.98893233249406 3.35096455842769 10.8730780220562
9.56081136584578 5.51958647088919 0.948926239293604
7.30443737869295 5.34158733138139 5.87539154061760
8.97105870720933 7.96554341664879 2.63749632958616
6.52998815562469 7.87155661649385 4.28519877429560
9.78426010447227 5.57396627561287 7.42216097675553
7.44071806874852 5.75735146655683 12.6189877470187
8.94484671249035 7.94599614623829 9.21059961684787
6.56916358053932 8.17010838659813 10.9331257639874
4.51652640627636 4.25453243425477 2.36095062383078
2.52421497255040 1.93103130664767 5.53437729730157
4.27656983010332 1.92093894711798 1.31848374718469
2.03694554762616 4.49646751275237 4.57947524839001
2.41126716878514 2.57763958686987 2.94315203636607
0.867281336536320 9.73508311572211 0.561603001988511
3.48117462473604 4.93311274868242 -0.155077528006351
4.80922495003640 4.66641577825124 9.16122361145584
2.49720391568990 2.43284517838945 12.3810173004072
4.38686251396833 2.31546111602580 8.08322645825909
2.07667494041156 4.91423211531609 11.4848991189615
2.56241028001157 2.96901833653967 9.76440310518885
0.925793007552743 9.75047310721525 7.08762292307597
3.73359002727640 4.66763102538872 6.55731599385352
3.75289591807381 9.20683183033925 2.00372992482739
2.43632665937812 6.83322195421308 5.35609328753173
4.32361976069705 6.64840519107561 1.47171385474033
1.40302683629404 9.05668465622127 4.59293076231756
2.05681024361690 7.30408610124094 2.72986757141339
0.896437009333866 4.93756603039069 0.801712284355894
3.56661663591116 10.3149099236797 12.7774931857204
4.24586978023852 9.40535277480477 8.78795700729402
1.99139283556976 7.33225706855603 12.4255105204453
4.32009423922339 6.97627245315301 8.07803819582379
1.35841923747169 9.71836331861220 11.2395316093726
2.18905230908680 7.85741013922626 9.61915357730931
1.00860484574808 5.13920834341589 6.90087236894708
3.44524041379122 9.98387653316843 6.27950612891819
9.36424223620354 4.64796124667093 2.42405900137175
7.62788412468948 2.26814479951771 5.55621218943228
9.85341020042720 2.15159972873072 1.43966845266815
6.73592620510967 4.55835551645452 4.50912128228957
7.60340401411414 2.53477062592969 2.90108838333946
5.72373631928598 9.89149186270548 0.272013355174539
8.96174025856866 5.51834733450068 13.1116716653497
9.55592713748106 4.79195066275339 8.73454109912578
7.42634800451119 2.59970880971387 12.2189181312388
10.2478894770009 2.18313049305967 8.24608557036024
7.17317144791746 4.97566890921555 11.2407177307878
7.97916799884283 2.90269364393674 9.57316292761493
6.35416568400202 0.693789264896520 7.27375614110645
8.82047074341115 4.87687997087169 6.33089533588998
9.19428114560936 9.47400828322845 2.10835930054146
7.04587195173791 6.85732501577031 5.40829251218096
9.41826729121527 7.09692741454183 1.30697417432864
6.71056135548962 9.41958719570245 4.79606183622425
7.40082357701647 7.71068679878170 2.91257916526206
6.04981783592089 4.82768827622926 0.295215610169241
9.11956036136975 0.813207329485482 13.1994638963310
9.12792618107884 9.56861916808118 8.89222919176148
7.19448223843523 7.38050715488095 12.2657722941690
9.22467288741854 7.05241350862729 7.77262886419145
6.69947874576729 9.81889346911154 11.1757983916405
7.32719737159708 7.78039413752993 9.58106649921452
6.26926594327694 5.30053601571003 7.20474281582759
8.54209049356890 10.1658143900140 6.53740927576347
4.94183776261314 2.35883764886307 4.29046062704267
5.29114766037797 2.77547119861318 10.7979280241991
4.74458965260443 7.32585686177148 4.04073241513919
4.80774774421554 7.63130086673039 10.8614563465514
10.2230067763838 2.48829328983125 4.26650878086547
10.2545449819643 3.25803719222679 10.9205946120665
9.88295253472774 7.16424495024398 4.00297702282940
9.95160285241670 7.57651438048890 10.6115393079117
0.327274610937392 1.18515817787058 4.32806948207572
4.65626568515247 3.16155703744012 5.07361988684924
10.2104416435564 2.11659446838483 11.2812254442307
4.93283065949517 3.17733639629799 11.7767105594653
9.82582840843670 6.06084853191996 3.90402712990582
4.16862787942481 7.50529877990728 4.94201571389890
10.0183964138553 6.51033832599708 10.8386050964955
4.30358741479715 8.07611509083592 11.7772835785898
4.84389260839782 1.42682033303199 4.74004481254027
9.72624046807754 2.65392099979996 5.21306188610340
5.46342161110176 1.70926567989250 10.8029647535245
9.67976323938376 3.93015253714489 11.6480452979030
4.93252225606705 6.21347070589688 4.10939650646531
9.44054932741917 7.40936407387424 5.06134728586824
4.76378936030537 6.59942780604348 11.2655013784090
9.37960907383640 8.16405748411492 11.4911606016378
==================================================
Total energy (eV)
--------------------------------------------------
-810.028344191571
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.323334770250660 1.04789729927837 -3.69070849645948
1.73374322707951 -3.30016060048245 0.737874222515201
-1.36449768233282 -0.236675662616643 0.821656316272777
0.213866269927247 -1.35982006334080 -3.64925924211820
0.404256696709941 -1.18911630674136 -1.29833524810958
-0.532302919671868 5.261951832925438E-002 2.01058699740981
-1.34055254433577 -1.14650511262078 0.912515831236761
1.56930170083708 -0.377357705118794 0.930915350338877
-2.69009147769614 0.501277874094981 1.20500013694457
0.635447954373585 -0.847281905661284 -8.355782422849679E-002
2.04517169239007 -1.93556602381101 0.673903827079640
-1.87875561812085 3.96397884570278 -2.50114618777010
0.513411901383601 2.88280836753775 -1.95487891583406
-2.11332222645210 -1.24839255707488 -1.36937599084606
0.486161785088508 -0.933723780259055 -1.07165834314758
-9.766463270613855E-002 0.708737903134103 -2.68567447508772
2.92950089432994 -0.256505582972078 -2.62211406614819
-0.241077691479121 7.410241554450417E-002 2.75047610820286
-9.990664019391814E-002 0.137688905172054 -2.24841387713297
0.356915562886884 -1.44209919323710 9.434522550918524E-002
0.662350842517262 1.06371721809577 1.06440671192990
0.613499435325599 0.182204291981087 1.03074304513481
-0.587577507665199 -2.99061239407617 -1.28769183429453
0.955328993142922 0.802384501582040 -1.79193853913187
0.189902102935103 -1.01309516767956 2.07017314664056
-1.81476809592614 5.427191102743673E-002 0.600832815239708
8.295268055172886E-002 -1.14683744501249 -1.04808119431795
-2.01628418803931 0.370359124571740 -0.668902916542709
-0.348044218781140 1.48502366789020 -1.49820584275084
0.388880718618883 2.57314798538287 -2.01331242221935
-1.26893168236187 0.542864993564417 -2.30189562708238
-1.09214497511812 -3.136618876241076E-002 1.38917654528104
0.157141590201274 0.659838950985971 -0.883358337659319
-1.38743697400564 1.95663420989427 -8.288015137384265E-002
0.930702217024379 -0.363930146730160 8.951451093514542E-002
-0.255805142900239 -0.163768551488127 0.999769904473332
-5.061237243082552E-002 0.393911789730243 1.64786651557204
-2.27764026461039 0.296312680448831 -1.72120413700508
1.35473092863356 -0.541230950731920 0.955075810593198
-1.26742178217079 1.103647187632282E-002 0.470630057497820
-1.11591859148472 1.29740013901109 -0.998112136164995
0.435328845492460 -0.576408066517726 0.210476416538417
-0.268730935247197 1.06110225982671 1.82274982785268
1.08357227337566 0.863608358840202 -0.202507848113134
-8.583525905021268E-002 -4.226413358016870E-002 -0.131513326619407
-0.468650430944076 1.86009713466866 1.24306897558304
-2.573580053652931E-002 -0.483760779893623 0.938892248464544
0.566022157750998 -1.33714828894222 2.64974304497642
0.307423737094017 0.811559593165697 -0.689248674077831
0.519860375509390 0.228787896390723 0.705252956647280
0.131250016030366 -0.193501941287251 0.884779268566371
1.87982648669945 1.646994735639728E-002 -2.22287290541930
1.43623791543842 -1.10039537309050 1.38373418745635
-0.259093485485966 1.62397172544069 3.469268187085361E-002
0.526700403778625 0.177446358244065 0.465999708352650
-0.574749976368426 -1.41204940534564 -9.311527930273682E-002
0.231127989295624 -1.11211151942103 0.873769408035065
0.426624071293916 -0.328853330811488 1.09052764559645
1.21556396228487 0.418081015227807 0.447089403022930
-0.937827158263019 -0.952319757096344 0.168730712982004
-0.528353923312243 -0.983237821314695 -1.18559455322765
-1.17182795301605 1.35199723326704 -1.25449659864722
-1.25067292531404 2.15319399673420 1.29879239551216
0.893282303495748 -0.189989473284930 1.22531259105329
0.732312879368672 0.864926326297782 0.559811061175170
-0.212550403856726 8.835092470407419E-003 0.339113214795657
0.693609074921966 0.333827599958388 1.04361149772803
0.702500734240167 -0.671556693041021 1.98862583868805
1.12030067778996 -0.802562911884918 1.47939479413912
-0.720049861611004 2.74287055866030 1.36358755821830
8.789034098025131E-002 -1.20630423866453 -0.806326370852914
-1.60514281162028 0.489162944564099 0.769316309829605
0.655274581335803 0.311946280286177 5.214198669763399E-002
-1.85604844125354 0.298960159389391 -1.57752013359929
-0.504826656108627 -0.718170363613436 1.93822658987480
1.51122800560574 0.409145195677273 0.785685888110424
-0.608582048713399 -0.690232857509385 -0.607327163394077
-0.117038982107771 -1.33698239257720 -1.57704470180291
-0.594636641001746 0.154414303005345 -2.585944459767085E-002
-0.133256190786358 -0.694688448879262 1.27409357142336
0.122353051377133 5.878368730378027E-003 0.702508859195250
0.857196830923871 -1.49861745474567 0.288617119099286
0.449405376086603 -0.482853541071084 -4.955860348744431E-002
0.272505054159253 1.52804918975399 1.06439713984671
0.356102466178121 -0.958230216338697 -2.910106152088940E-002
1.42688350587801 -0.307258881116054 -1.07120044815571
0.734428809374385 -0.763088257521593 -1.21505985948606
-1.90507099454175 -0.520796405824238 -2.33858746674047
1.44783235088171 3.17032009981775 -0.461638945011348
-0.432800470842740 0.102334596398659 0.301735439830160
0.499667118020843 0.112773922273089 -0.411269413056643
-0.603959736508335 6.708877402021801E-002 1.70654559571663
0.656060598214393 2.05850868447240 -0.168435739402657
1.104682652917355E-002 -1.64106220072407 2.61104504944193
0.469318516358738 0.336681403114048 2.91657345736754
1.608068443800619E-002 1.24220172946684 2.96960459312181
-0.246927543685675 -1.31489262179271 -0.243522115865379
-0.195737643464996 -1.08833805846805 -0.987050779446592
-0.239082904463969 2.22358509619624 -0.638436120174205
-0.167625969496263 -0.626116855645033 -0.389233071585831
-0.271830070189482 0.417786368547696 -0.276749191747913
0.480206679145977 0.578453153319474 0.428038331111727
-0.157103643747322 -9.808232434599486E-002 0.251969819979709
0.413459638897966 0.382564233487869 -0.906737839083244
-0.317477745040536 -1.90410463717246 0.666726853710351
-0.270232041573860 -4.353760411460699E-003 0.309925470040318
-0.327443082027105 -0.784532605706818 0.569394598889800
0.721817378401517 -0.966646603531702 -0.738984439255566
-0.465140006015201 0.624545400855684 -0.545590241621687
0.571161917849676 -0.178536160234505 -1.70254305482900
0.175588576143768 -0.139526179581027 -0.881082911777450
0.702369860505061 -1.48453295137053 -1.39238271237864
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.6238195844039 -0.624037413693683 -15.1792798910446
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.56433342973870 -20.2632127827315 14.5706293742264
**************************************************
Configuration num. 165
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.744845281086070E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2190242419315 0.293582922504063 -0.147751472931896
-0.468797786226929 9.72322999637487 -0.251497192501130
0.334782803624942 0.545090214482630 13.4232068982995
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.63861506736503 0.377155393916892 0.986937144839379
2.31959123211549 0.388730909618532 5.97708410060634
3.99387157954909 2.77791218949437 2.65454562027767
1.66547567323942 2.92225895897987 4.32150227439585
4.87214351662794 0.777375613425550 7.76350649170835
2.53051564902192 0.863937608320889 12.8099111496538
4.22338936475146 3.14820224839846 9.51173099963304
1.82938325964587 3.29814479749668 11.1658677594693
4.65935011971019 5.16856623205373 1.04183863624048
2.31148861227945 5.35640705553189 6.03761058792583
3.68736214215013 7.58127155685287 2.58326106652719
1.40085192245212 7.52035160202900 4.21335869245706
4.74806007762782 5.52313865349394 7.74068977184697
2.27097524697248 5.78936577070288 12.9245518218370
3.84648001184647 8.03927939243381 9.28717679852405
1.38930364621490 8.02696835667355 11.0334682539844
10.0079207936585 0.633420477308464 0.950064554255898
7.57482176099110 0.724413590545002 6.17940564737224
9.23288248769071 2.99669756012348 2.71286765137266
6.75146353386469 2.88137472788953 4.32991853820849
10.1376068153723 0.681678720895431 7.94232970350660
7.58970430123682 1.02645097231157 12.7652941172120
9.47843793102433 3.22101453288687 9.34915326533431
7.02794832036372 3.27397067180948 10.8211746460522
9.54765410823781 5.46289886294831 1.09026912864311
7.21804435260938 5.35468721227770 5.91284143467536
8.93502954285753 8.02708279007518 2.56153129416636
6.47224493566962 7.94603536496672 4.28068726870268
9.75816532914823 5.66562900442596 7.39883341162022
7.49374590114721 5.80457175438240 12.4976172750960
8.92651756051014 7.98338941736002 9.19034427388938
6.47400664012455 8.27923931181274 10.9903852452057
4.51566532086420 4.28817400743258 2.33427672440587
2.29108113729725 2.04970831177777 5.59640052533557
4.48820433742882 1.93680717731502 1.40792357375392
2.05936931011251 4.52529644917173 4.63092704768117
2.38247838137384 2.40857044199333 2.97716403379533
1.22858808862291 8.919586840062516E-002 0.642623743817169
3.51011882410346 4.96701708743043 -7.630809284979720E-002
4.81292291777876 4.67983368048917 9.16395868221718
2.29734827634997 2.39352616174833 12.3672990234061
4.36205431942140 2.26566090452549 8.19640366063839
2.08413656383020 4.91895093352811 11.5735942218585
2.64954311252894 2.92950714917261 9.85510090787244
0.857986439502484 9.76387728499942 7.03743786902750
3.75604520050081 4.83237029189578 6.68578873979148
3.74423515220717 9.15031633472289 1.99564014545454
2.40199217868901 6.82570088534076 5.42515219388164
4.42109003337707 6.78074011464223 1.38296099614317
1.48053190500739 9.09211358108579 4.55510217770241
2.12589626984984 7.26174695703744 2.76007095123800
0.928988224481731 4.91612145113405 0.752789605693637
3.63898474932586 10.2623505045254 12.7984705861823
4.30544025163995 9.48427606143251 8.80491849139791
2.17031193767792 7.35599420536214 12.3815785144509
4.19974567120118 6.98633511691113 8.01274103000304
1.37658873245279 9.68212735595393 11.3701310225197
2.21968450667943 7.83631423121902 9.63770307594803
1.05445285735186 5.26228511598114 7.04640807368693
3.37746693359468 9.92426490542922 6.36116308181059
9.28139999522160 4.67752969608349 2.40561862757053
7.61996236821095 2.22745026167522 5.52940980332477
9.78086951603345 2.24484431066736 1.40710077414878
6.70349067644524 4.48129185764224 4.61100083023944
7.71179770262050 2.64785736764523 2.97471677948684
5.66171210853532 9.81406440155515 0.279929078057869
8.69095059744692 5.06293582203997 -0.221856341309288
9.58883948098116 4.80903836195857 8.84661902027029
7.45779565764555 2.45803953337173 12.1391748790679
10.2089556669487 2.31649415027197 8.31806630660234
7.18333707877136 4.86937421484333 11.1734505782806
7.86817571247327 2.91359258944674 9.55699763952630
6.39193677714144 0.738275629923315 7.19869822053476
8.80146961647062 5.04091936610351 6.25637611262404
9.20582123224810 9.59230031843245 2.15814299201299
7.18803488282010 6.92275357754632 5.41564201562546
9.42406646807110 7.10122250441061 1.30926167719475
6.61634193562785 9.49110135908339 4.69121801575670
7.34742618799642 7.82868568167081 2.84346749776410
6.09057078745750 4.82330979670543 0.271378260408830
8.33947063710616 9.97528290806974 -0.368190531789744
9.22141947506263 9.57186338815896 8.97061880452394
7.21228788484616 7.32747290555970 12.2377680851384
9.21338965953304 7.10375991553940 7.87729920345047
6.73193028250846 9.83209190818546 11.1556116506433
7.36243407347029 7.73860320868108 9.62291877575504
6.32568251665842 5.29302664857137 7.25208930211294
8.54935105901760 10.0493935662960 6.56807729399401
4.95911300440022 2.47664162913595 4.24552154253631
5.27932896897170 2.65245415958946 10.8889232492523
4.76226047803748 7.35498475434693 4.04807181944268
4.75862653335395 7.80116270524037 10.8749270073902
10.1889613431881 2.68301532105329 4.22562493720838
10.2892721007349 3.15591248725039 11.0460848767109
9.94573172149220 7.24176446925567 3.94152784748387
9.88392670440375 7.62213252792960 10.8161521924504
0.126199874158572 1.28940003276964 4.22878000107590
4.46987718089009 3.12464217715327 4.99428998003218
9.90357534586989 2.34285037922395 11.6996211231180
4.87533178136847 3.08416201444165 11.9010236425653
9.85463909371299 6.08816225560306 3.72334613523370
4.33589393012918 7.52609702707780 5.10626733904364
9.96846062588663 6.57660109846720 10.7645733596366
4.10802574351881 8.34025992279886 11.5692126379833
4.97966558255810 1.45971004023654 4.46462313607229
9.65797840257198 2.86013858780423 5.20094084010263
5.18709975107272 1.57810820293576 10.9955961704800
9.97534612671908 4.10757074709995 11.3929386066904
4.79856150716956 6.28917462070467 4.05945275793465
9.38090363133297 7.39187102275543 4.85992103260291
4.68029476432300 6.79718434419594 11.1814363145868
9.19033300597135 8.00198794059020 11.5762414698094
==================================================
Total energy (eV)
--------------------------------------------------
-811.223789596650
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.606442752250746 -1.26300832332683 0.642397772340250
0.637199267663991 2.44570260423419 2.70528154222082
0.390089875482849 -7.724717767391161E-002 2.51712371781992
0.539907371917308 0.353071381082968 2.39115272186979
-1.13579990262886 -0.518616455294465 -0.409070121207081
-0.461862541123287 -0.292714622252017 -1.94391162395382
0.757325666073732 1.59861242848242 0.609843801047715
-1.14321240860347 1.54998425094218 0.741287584154853
1.05197479187624 2.24618242037098 -2.86574810124168
0.537697103696385 -0.975329106938838 -0.844513317360446
1.85705014938776 2.16344997771905 -1.15945600089320
1.25700579566153 -1.35052815385173 0.734244706894968
1.95088183401471 -1.62731845462887 1.43825859047514
0.729152207534616 0.813625399975532 0.459505618003596
-0.250523369896242 -1.78177468339436 6.338125142038570E-002
-0.516288732237339 0.477748121918280 1.77185899845154
-4.45119113024697 1.44959790425608 3.03620931075268
1.03694401265038 0.304483548639809 -1.41689564794230
0.413007268987930 1.70374163272129 0.267408014678186
2.337674389521297E-002 0.551044151266736 -1.86381708497739
1.45440369360844 1.50985139189761 -1.89624004734364
-0.246084242251039 -1.75536283155903 0.776703792620675
-0.406213915488146 2.84310873687203 2.46879632828930
-2.70862901419843 0.587268492362925 1.90709733512220
2.09211765703695 2.37459397983889 -3.00662508854133
0.301172682157093 1.23338661000276 -1.34878195883175
0.460443860508614 -0.750322491351260 -5.289766706165904E-002
1.07150365051748 -2.12878050101218 -1.29007257529762
-0.579282744371693 -1.61949776229623 2.33652882883632
8.292876977193131E-002 -1.99736006732500 2.11068292906361
-0.328859157902656 -0.399093508364667 2.83357790272215
2.18284882427702 -3.35649812706104 -0.840616784165488
-0.985941874034747 -0.344437353629617 1.14863151581309
5.221964794107520E-002 -2.03744196763688 0.280303910352350
-7.170426258997424E-002 -1.05650236835110 -1.43442869717966
-0.373983023373709 -1.67471904120230 0.175036769831862
1.63882620543525 0.845763017897049 -1.61389091998004
2.28317536401865 -0.786076736005455 0.280264011528224
-1.26264858975076 -0.722041905813334 -0.282519193760456
-1.38918377065470 -0.368163488534931 -0.327002835823664
1.99049750145315 -0.779101846358264 2.15309542602088
1.11555008754230 -1.56661607692407 -1.60871708170740
-0.654016522360929 -1.79921833173003 -0.903383338673758
-5.024278849094765E-002 0.637285323633923 -1.02530630146280
-0.282240773621336 0.358238585724574 0.114757571726545
-1.76185810083318 0.111062967201691 -1.11967688033863
6.483393957597361E-002 0.480498807368843 -8.836403237771429E-002
-1.18517102296989 1.71459232617355 -0.562192030009812
0.584826008200132 -1.36235627997364 3.094894166645344E-003
0.144798377694029 1.12432818375472 -0.311657746925214
-0.574421707134900 -0.374923067807738 0.523562270116015
-0.278967303632063 0.110977481759665 -0.288486337063541
-0.781591807011545 0.343716960854978 0.688682925769929
7.488192298511911E-002 1.69713346812750 -0.823950408848190
-0.512688797319104 -6.232655568121746E-002 -0.492389819945727
-0.245662274947870 1.78615342708643 0.967833940393223
0.707757903971160 -1.00267279195939 -0.230997434139446
0.875396220409110 3.422045014561786E-002 -0.528838663762100
0.546085269054555 -2.935408586097995E-002 0.247703338227621
-0.100207890500350 -9.525862247706750E-002 -0.440664460416798
-0.416479702550091 -2.27210469427483 1.62806013850996
0.143179443905680 -0.622556441320927 0.933158616844984
0.595273775589412 -1.30106987232622 -1.24541403608611
0.690337897695783 1.22045012965006 1.37031782424030
-2.75442468565499 -0.473113406134274 0.618980401522834
2.88882399067941 0.369311588999857 -1.30816184721119
-1.91500359519943 -0.323027732811925 -1.28352124979622
0.438052899269546 -0.376191191955432 -1.07199961693047
1.40970261468264 1.02288240609800 1.49088346575480
0.547373837200979 -3.23122541207538 -2.33926909689968
0.666274204661153 0.495966359292712 0.619609834241266
1.20118775641259 -0.820902641724445 -2.28014897339164
-1.75033999717154 -3.737710261613986E-002 2.18624724274751
-0.675065688576083 -0.208058907963809 -0.302573441161353
0.542399324837395 2.139223883968074E-002 -0.807058780940723
-0.530948085921629 0.993806159814955 -0.611720526799634
-0.393802918044758 -0.771653374305107 -0.607700803838987
0.508174819069499 0.510145352879072 0.742676104724697
-0.657947081566238 -4.450753513013170E-002 0.978581446003835
-0.564429947378576 0.178878097934466 0.581023587951219
-0.454157997288796 -0.130169461143687 -0.235091369269786
0.443697576417805 0.260528926563727 8.659681752649666E-002
-0.862551908403727 2.96644829163626 -1.57224173257720
0.584379418608475 0.651559365557896 -0.953532722844034
0.958452021738484 1.20245402088476 1.66807924246491
-1.06160077872626 0.845023967210932 0.519789699721835
-1.09734369457012 0.102153823740961 2.860360818007953E-002
-1.34408009906422 0.349995540067003 -0.904512109836008
0.380789604336756 1.18169599657836 -1.34290603692169
-0.952615825313459 1.28599133688918 1.06603289189440
-0.524346574420720 1.14144458375898 2.00875422703220
-0.830757910325588 0.729178114495712 -0.889698624356554
-0.838573874541668 -0.485704857289474 -0.214782327474847
-0.980718233021170 -0.285452047103692 -2.08438559042143
-1.32450189642017 -1.34808425093498 -6.935188298322524E-002
0.401908754556059 1.89380543538267 -2.19502741977379
-0.152392467503787 0.253166838694776 0.397270966233935
0.218966668627623 -0.512064911815046 0.208918972066384
0.655490583070049 0.507336922566800 -0.427651975405621
0.602585280294580 -0.472022966617971 -1.62003175497798
0.282270775029883 2.06164393562355 0.355672824215369
0.157090996241930 0.271486761845711 -1.53783548364042
4.320599521088636E-002 -1.85293921117656 0.558848295145374
0.283686770828121 0.272055662655740 0.356546438045184
-0.821776773966827 -2.19875379003332 0.859465620961472
0.537215034758015 1.169879202238026E-002 -0.989152585005910
0.377648229835572 -0.465311701050973 7.781127210518030E-002
-1.05653225944356 1.14728774335712 1.10288443813455
0.440765237491795 -1.45096112011371 -4.693868944205150E-002
1.891522426677227E-002 0.157254971555908 0.480907549422979
-0.113960524965689 -1.72098397463711 0.421647427863507
0.487672117405374 -0.208732356724391 0.218477517121650
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.85336654588508 2.81784804680593 -3.33534576255525
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.34037055477493 5.54685453312768 -2.47891424934731
**************************************************
Configuration num. 166
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.732570783943190E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2332300964794 0.296078397321306 -0.132765335470244
-0.469941706877396 9.74465954222012 -0.256171730172177
0.335067550504491 0.545553836675781 13.4346239013129
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67241925565261 0.374383789483902 1.02171600845185
2.33702843815113 0.435822556029794 6.10454839004816
4.08865250451849 2.82080639988785 2.69927237500864
1.68084618768551 2.85704819097161 4.37980630304873
4.81129425674767 0.681391241287943 7.72421255965484
2.55635854239073 0.873143018406026 12.7226870995761
4.21056890287017 3.21188359841961 9.45908036888245
1.79242573675761 3.29275407514482 11.1703541023098
4.70510688843874 5.25453404375568 0.970552016530148
2.34651362176045 5.39505714373063 6.02646084751333
3.82652040863970 7.68425056760675 2.56113254036608
1.40239276181039 7.64245261107794 4.12738501927533
4.87750405731415 5.50936959782397 7.80623138975796
2.32610969039522 5.84092433003322 12.8957917010378
3.82048498994228 7.99451845482262 9.26370638273619
1.34069788716665 8.05538009395063 11.0739716683424
9.97600330611411 0.693563182671395 1.07635495717822
7.52991217183823 0.704757790704242 6.19835133038999
9.16554085660689 3.03183427700343 2.70128135997891
6.79969216172621 2.85774574821624 4.39726455230793
10.1956739494507 0.645148041263762 7.86131035606614
7.64166255467312 0.996685378866938 12.8034567385306
9.45633822173273 3.27206391132575 9.49645190726916
7.00818511609800 3.18259197644702 10.9356469692340
9.67562811415876 5.49291841359274 1.03044251687928
7.21878836170328 5.42151705534375 5.85732861162849
8.96439270254382 8.03061674455429 2.48688789788912
6.52209267030793 7.95100871204848 4.24772686374217
9.75615892680625 5.71488918057689 7.48594778453059
7.56672430943037 5.83513521938307 12.5775765205858
8.88625478018191 8.02600219344441 9.31102243505601
6.51221045854388 8.19336078419269 11.0108396208721
4.39130594102098 4.40688910588853 2.41180379435661
2.15759116119454 1.90226880291229 5.65427906942601
4.65202392786543 1.93751419589650 1.40617808503488
2.10884228824942 4.33131176331095 4.80279938363163
2.46102971592300 2.49972706758712 2.89266254866800
1.33725974111728 0.165589926154596 0.665194177919600
3.44752566210085 4.83315180712901 -6.680047027135617E-003
4.57810864657826 4.75146633117855 9.15653054172217
2.43064409887978 2.43584208149892 12.4442279689020
4.37143235183481 2.22751028683086 8.13348752795937
1.97743814581565 4.91849780964534 11.4464436337984
2.63693755275689 3.01120495408619 9.84129870107645
0.854679139852309 9.84658699861366 7.01159500423319
3.79754360048797 4.94285905099219 6.62996372887511
3.79556770635738 9.21034811428063 2.05980923273444
2.20956795376618 6.91631253061949 5.39175517753740
4.47609846782754 6.86960671701969 1.27694181535380
1.60142288645881 9.27333084237008 4.50616259334876
2.23681933759501 7.18290003003703 2.75521533288083
0.978573026162977 4.90970153302940 0.700675742880619
3.59032889875960 10.2164562806171 12.9547071187213
4.27394888273639 9.53503634117019 8.88972829033841
2.32412751588982 7.34024238191558 12.2377230396123
4.10592012349278 7.03080288738135 8.04631086281875
1.31136892470630 9.53823920585633 11.4505167434034
2.23514943966119 7.72167979186392 9.66199388390571
1.10521150899353 5.40835622301696 7.13883567615950
3.38391720223745 9.78250605529437 6.39662161289185
9.27325140578212 4.63622175839911 2.34777258760315
7.61798822595539 2.19772357650732 5.55572679218492
9.69153857081373 2.29662087498404 1.33851272049704
6.64094908787596 4.49000110602028 4.72043967732412
7.61935134661386 2.63082842943854 2.99659679434043
5.81971662061276 9.82802708606310 0.271559224393022
9.04513966134823 5.62669732899925 13.1562348205822
9.68494120956959 4.80013829293841 8.89805335576640
7.59496906301673 2.51491180749847 12.2702672695069
10.1220071934092 2.22817962763588 8.34548600193627
7.42674278157917 4.81126456900103 11.2756630240271
7.83961776428919 2.85315976707647 9.45837553016206
6.40082430359906 0.798959548416478 7.40144149983030
8.73400665321758 5.18648065735732 6.33239983679393
9.17751899614695 9.63799610461008 2.16437023524713
7.03602809870273 7.02509107893186 5.45543277556041
9.43812770850668 7.09122477043153 1.25094134319066
6.65391662150813 9.55430139609228 4.69067311435167
7.33477095987521 7.93971986948825 2.83714875701820
6.11794660137305 4.88948736011547 0.299306662516042
8.85559860912456 0.318832772358584 -5.552618269267509E-002
9.31782720698343 9.57553652957207 9.01984664854689
7.24243246332227 7.36056326763784 12.1034530604921
9.33588883140695 7.21700612570812 7.91935185205620
6.89117719848757 9.83573770168156 11.2331794940832
7.24272917464858 7.84136243923550 9.56719744266357
6.33003199527969 5.22084805651027 7.24394027906292
8.46467224147554 10.0147581929868 6.58298353342705
4.99341915586384 2.38911918115100 4.22970262675671
5.25758190061675 2.68728794338705 10.8621328047045
4.79054200015728 7.38093172798910 4.15185433075565
4.68248733850938 7.88061163925324 10.9166425854034
10.1888231109769 2.68924280897151 4.16508299680878
10.2314751328137 3.22827292615109 11.1030978469853
9.89603328713993 7.33755128929739 3.97320691611348
9.91177929325460 7.58132058154024 10.8345443907518
9.87037785693632 1.59435736596169 4.53137386976406
4.58314280874895 3.15875635874415 5.06189521035683
10.3808988146784 2.19017523707368 11.5222442191283
4.71312186741060 2.95547461195951 11.8558939097787
9.99934587397994 6.20965014811734 3.66613592138520
4.25740875790284 7.98833682453800 4.97830200207689
10.1877425060897 6.51262880391198 10.8788348095043
4.20510158304600 8.49501081731000 11.6351857591416
4.68115813685853 1.53842271874936 4.70379727629424
9.73137085984696 3.39148738883441 4.90118362086078
5.34187432506498 1.60887926013122 10.8025451253882
9.60581805840453 3.83120171946759 11.7929161787974
4.82998720324667 6.36540775268214 4.33931059048053
9.65557907034243 7.05582467481652 5.06911675619574
4.63989066727644 6.82420268060993 11.1974748712718
9.26964377443755 8.07059256258308 11.7235117353223
==================================================
Total energy (eV)
--------------------------------------------------
-810.984592558070
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.17079829672579 -0.887339908334404 -0.157910526961025
1.36043631387506 -2.57126898941784 -1.10661406496929
-0.246083074020259 -0.311747137452102 -0.164277642138359
1.37591335123943 -2.12031416867438 -1.07395040639682
1.45462434154189 1.20924136870024 3.58442388141151
-1.48923321765775 -1.55070702075841 2.05929629735769
-5.915493688503638E-002 -1.96058523600943 -0.343498992081450
-0.568380058307852 2.33883590523245 1.40848881668847
-1.98830518344116 4.192470460645405E-002 1.26536427490435
-0.978354328817675 0.925870162397873 0.398973136501592
-3.565874790453422E-003 -1.35563946331120 0.245067745373874
1.28713183517602 -8.315148916617643E-002 1.05278089253754
-3.56439856998768 1.90465136178460 -1.90472891376634
-0.236523547329713 -1.26739158909314 -2.38067439935271
-0.508253238693879 1.64163498819215 2.41150525465425
1.44834311986988 -4.60699612208760 -2.05321038176643
1.15966613853718 1.16483924901232 -2.37607524916043
-0.408987571874540 0.587341876836506 1.70713602462120
0.625913816182224 -0.155274123020006 -0.834722431758117
-2.54938181942205 0.795543165444567 -2.11950811786165
-3.72768707977982 1.28937685781198 2.48025727889563
1.90362672051073 -8.212370607150365E-002 -1.901243562901236E-002
-0.299968849672356 -0.712608446393626 -3.02351184730458
0.866623989224450 1.98152028730239 -1.39884764846705
-0.385637593779544 -0.418301082150962 -1.61599283471323
-0.730194942203715 2.36108705133465 1.52780054290168
-1.35976799046207 0.155721106303601 2.04509406997923
-0.692468109833962 1.21904587053863 -0.488850572836860
1.51920902213844 -0.846932059454924 2.04072290026736
-1.14745649783877 -1.38692798343120 -0.846700609694910
0.506580404325072 -0.508544910187437 -9.967066713664839E-002
-1.52622669332443 2.91012149031629 -2.89271051895302
0.724890218008744 0.675047481956276 -1.55229789299308
0.590666639988440 2.64649971976774 -0.733063708643802
-0.678731831077277 0.506834833594939 0.242780369295262
-0.370576005790793 1.06152023180718 0.133729077797562
6.601727994467804E-002 0.613120237653371 1.52767650038573
-2.45752329517735 -0.147128450143503 1.19195671660814
0.681191060417731 0.115481288432720 -0.283606786556984
0.187547764438497 -0.226262677572571 0.942007723028698
0.421702837553456 0.648117921949386 -1.40518144564245
0.132577013047779 3.591224358211825E-002 -9.780131016041634E-003
0.564841807405815 0.482850096833057 2.40864323627498
-0.168847677064168 -0.316777995474624 -0.645463687727534
0.342406020031927 -1.09860377731163 0.782174952487180
0.121435413872404 0.563848562699338 0.219133599655440
0.481093696760856 1.35569922205576 -0.324602277115483
0.116889792746591 -0.781864004176663 0.143778685035409
0.486162153352022 -1.05651322915258 0.206733313239166
-0.327452311502103 -1.22203901560113 -0.390252984148685
1.551971158410737E-002 0.963430898588791 0.458042913746454
-0.272073663989853 0.522834993276690 -0.318286635644414
-4.647972911880107E-002 0.213882027520158 -0.859202570802776
-0.687252602448695 0.501248724782552 -1.38484363909064
-1.11791718082667 -0.436163059709397 1.18979748378894
2.45814788582141 -2.36664709563107 -1.52847332711896
1.19613694777768 5.36741044751646 0.935862200575456
-0.687773332833001 0.971359187856318 0.484654695483387
-0.318876260137395 -0.703129862638983 -0.515140296555035
-1.19129485977222 -2.657821139024233E-002 -1.57891094458632
1.595046500998470E-002 0.558892298832907 -0.140067312898078
1.00894934520412 -0.302779327740840 1.82045835467499
0.262611922144689 -0.481267768598326 0.359781405527920
0.673933065113850 -0.725211126632913 -0.882790100322272
-0.363337622658647 0.294056456902951 -4.208597014705643E-002
-2.68295432961663 -3.690963009367959E-002 1.55654015284898
0.871960257135477 0.339761233313930 1.24484729449055
-0.216367446446384 0.190513339698072 -1.19208146519877
0.171003477954429 -0.139136052317620 0.674686779793688
7.874997849876976E-002 -0.107647647360333 0.165340925348120
-0.795431251258652 -2.439220001712022E-002 0.213208137152976
-0.677700508045805 0.640823159077418 2.34130730357882
0.183376584567663 -0.732851518936989 -1.24224352395479
0.895567394521308 -0.499900041583246 -0.407632770611183
0.592427307791354 -1.43062109612992 0.859606018176828
1.28859427669417 -1.49754452359514 0.788203923482907
-0.189175420629235 0.195212113164448 -8.645118837728948E-002
-0.439575162599691 -1.45573698372423 -0.397803753255765
0.826666905712253 -0.765211711897118 -0.589641618382926
0.317973935904191 0.190615519984400 -5.158047141559265E-002
-7.532764706653372E-002 -0.883368322472753 -0.279688570493078
0.697103328386395 0.549351371882739 -1.35986741849908
1.20938395881685 -1.77715497565107 2.63218955760352
-0.429776887557307 0.264582559349262 0.458333482278690
-0.173237683508508 -1.56604564238154 2.301073569610656E-002
1.03729646393386 -2.797067093725235E-003 -0.333591456768291
0.691785707415511 0.439654904177589 -0.185405930721999
1.00939173943404 0.170555852365824 3.211252460321863E-003
0.585908318424769 3.92271324533394 1.31342589938208
-0.853589987700909 0.862922758929429 1.05873841028008
-1.17613240156587 4.03598940104768 -0.975835420383526
2.15708172477120 -1.33569476522807 -1.30570993857338
-2.11627682297016 -1.06782887004386 0.753619022473223
0.725484504597198 -1.39044535793780 0.586357471775180
0.658749164605915 -2.08007242008776 0.170171238651035
-1.03850635854118 1.29178922813931 0.578292330569938
1.12933735998991 2.21576893810605 -0.705964878289716
0.603451224628462 -1.04939940047610 -1.66024352977871
-1.07908945703825 0.526596989769913 -0.429303442771087
1.01121984972794 -0.314603181279393 -1.39479071553540
0.119309847101622 1.65245810657910 1.443430763773235E-002
0.672594120436062 -1.13662228830966 -0.914989607608674
-0.756560975878868 2.507650055227405E-002 0.399405434503850
-0.618630291635938 0.496559605968487 0.837777295463022
-0.520782922232502 -2.94939388662212 0.743012807069663
5.071684241317321E-002 -0.367653468021121 0.136135610583701
-0.131554429155381 -0.737212547614236 0.108770447014539
0.841678514667092 -0.151422043830284 -1.065204043461154E-002
-0.321329369428308 -2.35687026665970 0.583446647763095
-0.422381526376256 1.57520199195157 -1.47626956833256
-0.376845085829497 -0.209866018118758 0.446551086248466
1.57272361397875 -1.47364845551013 -1.47796504466779
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.8645028399422 -14.2153682883922 -25.6594256415413
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.48534335639934 -13.3707338987719 15.4302009214257
**************************************************
Configuration num. 167
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.732570783943190E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2395554127951 0.295475963433295 -0.107627285810128
-0.471302690040301 9.76127507835709 -0.277437858611039
0.335375264354321 0.546054853474096 13.4469617712005
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.77674260971401 0.313489643111908 1.01992311361536
2.35766313159201 0.361800951127206 6.06405329172687
4.09077986202612 2.82830501640886 2.68708546524588
1.73441575481794 2.74380400770968 4.32308776272469
4.83266214714426 0.642420414736412 7.85804298024893
2.43743571512098 0.845467744052507 12.7927067230059
4.20773935271724 3.16123125622062 9.41546969328912
1.77452759032192 3.39968430403452 11.2771535227867
4.63543862323992 5.28667816861096 0.898562310692557
2.25765243914109 5.36828899530039 6.09263736550961
3.87151514204736 7.71172790460253 2.54577160431261
1.51714282566931 7.66161610196467 4.13443075655293
4.73570122073848 5.55565970808122 7.78573462356697
2.35147872102113 5.73827338578493 12.8609184337317
3.73310178664773 7.93009361580219 9.31462765857897
1.44946976584010 7.96130981379040 11.0601916624470
9.95732635117417 0.733114544696591 1.05363395893092
7.43483904275140 0.688374412658465 6.21070570987179
9.18734431268435 3.02076253001144 2.67142802658720
6.69841533421041 2.83672728021118 4.37519060442865
10.1105462428886 0.680482192380129 7.87274436308673
7.64977217589936 1.04611886245313 12.9048783979585
9.45964812145932 3.35200849472973 9.33620118495744
7.06609159469648 3.24433950843189 11.0598692813084
9.72151387598035 5.48535620485476 0.995254688748574
7.18537720421796 5.48881683237605 5.95016179673872
9.02209065256022 8.00686245299232 2.51422215892942
6.50054587627772 7.95860881309631 4.21602008474086
9.83473470024679 5.79639804314311 7.56406870119548
7.56389850397868 5.82573397407031 12.6320226040617
8.94641238536213 8.09437995794304 9.39169006351811
6.52357229942505 8.25389955696447 10.9433098037751
4.40209757874602 4.45910010701901 2.26100552231758
2.20235951875335 1.90288328031399 5.65074714619571
4.65630067070070 1.99252052395857 1.44031977999493
2.09747359257556 4.28875417209395 4.81363785048752
2.44961652643556 2.60976246282717 2.89300258202558
1.22148553282736 0.133922475085439 0.673703469545934
3.48568392095117 4.73140791809441 -0.128416579247862
4.48206725751192 4.81142442992129 9.21857315081193
2.62922365812378 2.45945656597769 12.3462357650381
4.33563673779032 2.23314077968135 8.07784555927251
1.99168191970792 4.93209418688638 11.5126086028879
2.54662296263999 3.08070120880899 9.79220849490250
0.931376876435929 9.79249077709067 7.05153564115490
3.73576553186042 5.10712537941579 6.59393392951519
3.92777166692400 9.37809150120237 2.17352582533000
2.22828370828768 6.90213036111347 5.41489958377845
4.44868437624732 6.86816291570795 1.25539076378137
1.60370432301586 9.18162610653263 4.35767774246141
2.32690821613073 7.25587590075576 2.71111857963404
1.02470097197840 4.89556167533212 0.657412219480300
3.52610052723793 10.1814108122221 12.9638639509051
4.15686149913233 9.58213625581019 8.89794623373670
2.29941304984038 7.23706843534967 12.3746254581856
4.29820011265663 7.05281891345641 8.07485642518772
1.33791317383207 9.61791956753972 11.4031646986622
2.25122545378549 7.63654570508516 9.65130928189167
1.12510304151211 5.51273533257198 7.18816543075178
3.44451981918259 9.81847280043376 6.26278873207911
9.27368559255431 4.63846311724306 2.26494497603364
7.64058849828863 2.04774311242767 5.55352926127110
9.75365276820126 2.28757292989475 1.39718346394767
6.62572766414191 4.49790529217428 4.64694574643218
7.58129380060352 2.49540369169038 2.97129263544414
5.77344512989374 9.77915829798977 0.311159359860952
8.71521239681431 5.06445328188847 -0.211426498987531
9.83707629335602 4.77435280405964 8.85633441427584
7.48853636805852 2.66947696393070 12.5552064008296
10.0234786023104 2.16089791920296 8.46499539912725
7.43727858636179 4.83396488267750 11.3829311991428
7.87392679505900 2.82106862115080 9.68535969449295
6.41890138868953 0.718221362900944 7.51825951563328
8.69800006903765 5.11040584165398 6.48893137902581
9.43438089791942 9.56147769756367 2.10832008912211
7.04024379859134 7.04095227300195 5.53924199778818
9.45940380080277 7.05668500940185 1.26359016009140
6.62315788323772 9.50595284445809 4.65667165473106
7.41468630406936 7.81333245906147 2.92303074477214
6.08574067496475 4.94544154925438 0.277279675231579
8.82777432969982 0.360883814284351 -6.640404270031851E-002
9.35688359416993 9.58931615038528 8.89713290313091
7.28404788966303 7.30852613246331 12.0792849500423
9.30598836841065 7.24411361093240 8.02564909897472
7.08986101437414 9.77569086521291 11.3585921473537
7.30625683578641 7.95824008700105 9.57605099875138
6.27867317275923 5.23009011122375 7.28461583823791
8.45758470527966 10.0985752112263 6.52969887387077
4.99486600335087 2.25701245291094 4.28226707770199
5.27328776992840 2.65290400466204 10.9262695428490
4.74719418490862 7.37492542845058 4.09843455452053
4.78681533150137 7.81238776053739 10.9203303372300
10.1827541447117 2.77463882931032 4.22744988212335
10.2091524049673 3.25287107622240 11.1122375857645
-0.225684537033085 7.14133798956494 4.00636993062181
9.96670345653933 7.66817178232593 10.8938020504100
9.94224669448142 1.79110212168601 4.68516699611374
4.32457735952103 2.69380674094390 5.14783637154119
9.92585081179952 2.15962704966223 11.6107663322046
4.81197690667667 3.18163027349325 11.7705917075946
9.72832208163796 6.37902272201497 3.89124706613654
4.21132443874493 7.90115313594418 4.92646673100898
9.74545403544026 6.57768841692002 10.6954360523486
4.19283214599930 8.44922033382526 11.5642969438773
4.90375651152306 1.21292156482692 4.25541790243800
9.74680427562997 3.57551883911334 4.92689548070389
5.32169368948973 1.57669972600995 11.0952742354462
9.56336716632144 3.94041017033649 11.7308366161519
4.88725338885585 6.22046139179994 4.12061772010801
9.39662474685306 7.70472733589333 4.83549396352486
4.74738167615325 6.84920809312236 11.3817748038099
9.53321610071151 8.06578085488960 11.9235362892189
==================================================
Total energy (eV)
--------------------------------------------------
-810.856995911960
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.97336453236554 2.28045376437536 0.754001952745426
0.836804579257318 -1.34779818168335 -0.766233469535469
0.745395191643507 1.51262283446916 5.519655335788490E-002
-0.872281800674867 1.78082793682480 1.57921212328166
-0.926740710582879 1.83715829781342 -2.45796587724971
2.39092760619437 1.61119874912523 0.414455601015584
-1.48697662099123 3.872340459836499E-002 1.96435512502507
-9.426247329653913E-002 -3.57603989674877 -2.20908760530684
-0.208069308267421 -0.460899930926259 0.194893858425080
9.858830185780096E-002 0.923049331791723 -4.23407193288797
0.210913724147238 0.935315076482798 -0.909381958301791
-2.424512422252858E-002 -4.61114986003802 -0.796624872461030
0.964964966479051 -1.29281524640247 -2.292772004862390E-002
0.196091779649251 -0.761741124804239 0.609167836210245
5.48837794818789 2.35478269795909 0.145794960670660
-4.799868019784898E-002 8.280710025389680E-002 1.69577179004960
-0.109493476146284 -1.02915635716100 -1.594532105172206E-002
0.770832019223245 -2.82743432568768 2.53276246310060
-1.68916461571514 1.20140314416337 2.21572430193242
1.73831123016815 0.352694616297119 -0.297509500713424
0.511025697106673 -0.286599521599602 -1.07086661172191
-0.219394741066939 0.491498842184851 -0.884666138495133
-0.927213052306318 -3.33584828833913 4.48353315971255
-0.812827712482042 0.564336272022687 -0.165450227901993
-9.415375140494171E-002 0.121842652664032 -1.07525654342416
-0.389768656011178 -1.15861557520692 -0.548412609963449
-4.341797096657985E-002 0.721651932514558 -0.147246238532880
-1.07080024435456 -1.02298160936964 1.74943024443959
-1.79285617708540 -1.33860473108445 -0.208163120078453
-0.300216230457236 0.127655661146230 0.221467195074408
-0.117074376148693 1.31145641106547 -0.457859120466297
1.40381881754456 0.543692118592060 1.69078617203261
-0.277817319529914 -1.89956848725596 1.52621370508016
0.510278346085742 -0.291138332782189 -0.356206571278108
6.556963514274125E-002 -2.47760267017446 -1.56521048953661
-0.483395517430730 0.873808690128541 1.15210664960302
1.09335130399919 -0.465477719180504 -0.521983053404202
-0.347220910160596 0.360856434947957 -0.100263804223600
0.719654980044941 0.471091786385178 -0.186733827037942
0.274865314767945 -1.31390300948611 -0.730936498632285
-0.990204639779377 -1.38840976471973 0.414744545382614
0.601800782224419 -0.652444529049257 -9.501652499404710E-002
3.316382550016789E-002 1.52065677218871 0.405895566473609
0.658311681940721 0.176793550161511 0.657129575657430
-1.84018705008922 0.177254596934260 0.436725532190871
0.825798962263001 -0.864479860597860 0.637251427411998
0.263411467536356 -1.72236987177587 -0.258362416817092
-0.165429039269825 -0.742488424235673 9.404118613367307E-002
0.311523657732182 0.142147329680806 -0.235242731913078
0.596001227999622 4.95438185453034 2.67836064180471
-1.26065403866105 0.352688419670376 0.976756654200893
-0.767013727542156 1.030636633263610E-002 0.297687508361592
0.713304452714662 0.560427781505042 0.912665616088676
-1.44511360438791 -2.86956397088339 1.76365872143502
-1.12991599284087 3.09230853426306 -1.74542766785244
-4.517500378545555E-002 1.73866585732043 8.012153507329238E-002
0.723217967230378 -1.52196785707169 -0.961778114955481
-2.87423479182160 8.096891816740508E-002 0.701023664162460
-0.982121248974805 -0.622467187400074 0.684479909984890
0.438836529145794 0.480222363178396 0.960657563979958
-0.200561480785513 -1.15907349376940 1.48557112081676
-1.11534470177800 5.19123646634612 -2.09163869228334
0.535946582870437 -0.632339894896481 -1.20730288720489
1.45874991014891 0.272259221367211 1.75470902801570
0.754262096577669 1.25800977307935 0.421279809710670
1.86596832416253 -0.314195315145225 -0.716783974069409
-3.574218168949299E-002 0.135192313703583 -0.340926041532539
-3.885848039827326E-002 2.75724723301486 -1.47391918991439
6.741655013224121E-002 -2.16776625070813 -0.163861312112493
0.912874450684168 0.327705601440954 -1.92255998906966
-0.675035355222316 -0.791944736067048 -1.52837190273746
0.446224780250905 1.10031373282463 -0.126472384489717
0.193400681655069 -0.647834589946482 -1.31196239418702
1.30370818088771 0.848916238273336 4.637637364821751E-002
-1.28573910850927 -0.549215464658261 0.356019904684076
0.419169385622193 0.514731805218768 -1.00075548833689
-0.270554764947326 0.467555002223678 -0.334945694729510
-0.394370660111083 -1.792838411067238E-002 0.759458568623807
1.31716290186539 -0.231342173723406 -1.67094688960562
-0.155415460012456 5.740570484702506E-002 0.491540325661240
1.45607160045265 -0.611501040876261 1.08294981948289
0.116119616682187 -0.851681841502157 1.29489079864778
-0.210372454249679 0.641475101181982 0.147907453161839
0.309747296380103 -0.632227648879093 0.180676589654359
-1.17929234886097 0.219801325255226 -5.824251810892590E-002
1.07977751982717 -0.359698239460923 -1.27261957478336
-1.23624102215180 0.341923884732660 0.335397045597465
0.180954549321178 -0.248850131256274 -0.331536403157375
-2.08376408050641 2.94606705890774 0.315666673586944
0.478595375246673 1.46638601554726 -1.35035335303957
1.33849542962794 -0.528368297900610 -0.513082422379984
-1.19182364637258 0.644541205512342 -1.63957364896378
-1.53823258588855 0.647870528395530 -4.206821907472193E-002
-0.996715260885960 -1.78649956927143 0.608192341231063
-1.64895887609001 6.668358852588695E-002 2.01805931902320
-1.44347327998804 -9.516416309219251E-002 0.494204042842376
3.646402585803014E-002 0.393719605063721 -0.279949278527291
1.52197700707789 -0.763404057659522 -1.19863725267097
1.02898572258915 2.47730786504912 -1.50858411524173
-0.191493337814485 -0.303314902990961 0.216750648738986
0.736453897575793 -0.529168386972470 -0.189557564422222
0.355142978481663 -0.876243460152944 -0.178730097748694
0.844438682072025 0.319886489828859 1.16649693589341
4.642910538862229E-002 0.500788273889188 0.630603260311521
-0.156300414909472 -1.80869581118954 5.901923747460817E-002
0.580190947574819 -0.977324117215006 -0.548256522074655
-0.289890423444316 -0.188866625880823 5.557291359706475E-002
0.971025445143949 -0.303261067065419 -0.366453380909156
-0.749870713277974 1.58969439810851 0.447920399139098
1.10709434135402 0.298514339728554 -0.783207846962002
-0.174319192751942 -1.05956543151029 0.216273745051983
0.415636726471051 -0.964220340531190 -2.07715622745316
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.4688037995494 -11.8660058102318 -20.4991261980710
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.37118203815833 -6.75671359544342 -10.6801465240564
**************************************************
Configuration num. 168
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.732570783943190E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2354384928882 0.289943054144019 -9.386108130989705E-002
-0.472355587805387 9.77030402370579 -0.300654963173820
0.335334881984278 0.545989103278726 13.4453426291709
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.62793914128982 0.351609174953093 1.06017885876066
1.91596745983949 10.0616717585487 5.74299567299628
4.08320617148343 2.89318883976467 2.69152378139297
1.66259106530740 2.84982887716539 4.42267265534206
4.77510724767850 0.684994388748048 7.93250793594752
2.50197205227304 0.871066492104715 12.8735255114221
4.16242243019855 3.10683609972005 9.49603352824246
1.74657022077416 3.27570942505764 11.1787204367510
4.54803706913165 5.25037407547779 0.835357085919852
2.29447581549374 5.36210201910847 5.99162704843458
3.84394129426651 7.82032682010790 2.42456340873280
1.54338383930050 7.55684809523544 4.10647910313419
4.71984336938580 5.55880997108441 7.81777879788472
2.25330036321934 5.80768643095735 12.8177219132581
3.89944799150066 8.04767075371343 9.37641878065133
1.47714129635167 8.00361471610391 11.0819759296867
9.89589015274852 0.646008435246630 1.09982089309695
7.47487907252002 0.628395359109881 6.24278679652304
9.18314137257991 3.00899799860081 2.70342749909744
6.69875618584331 2.85587684257390 4.28660688119018
10.0575338497858 0.691120686297484 7.87662542199389
7.68262021057955 1.10286305540793 12.9036488381399
9.42511919181422 3.37993298142958 9.46695522381334
7.04401222574744 3.31549772476858 11.0786744336562
9.74905871608664 5.50283254999914 0.953536691825016
7.19880390573277 5.44255500029754 6.04581047979603
9.08203190870252 8.00779805707137 2.53966188037069
6.54751245701147 7.85598007701017 4.21544369057268
9.86760516841485 5.74392279367369 7.53140134197651
7.52843667210972 5.86458561061006 12.6164643551598
8.97229874255362 8.07834938357428 9.43706504636546
6.61940142331500 8.30387704417374 10.9637356431020
4.49474026237394 4.36390338052115 2.21666571892984
2.28709395238991 1.93739015876745 5.69927509912399
4.66039323815280 1.91868570125852 1.37715150601842
1.89318734612780 4.42858366005524 4.78404009294328
2.50200689823743 2.62371379513125 2.95221814407253
1.15457290727231 0.162309989371189 0.685002033455684
3.84530353987023 5.33477960506047 13.1743558574860
4.51889863310354 4.64515748765130 9.13141575417631
2.53189470100705 2.42893336635682 12.3552851041685
4.49546251364958 2.23204701771394 8.15807515689729
1.87256484391868 5.00115695960757 11.5068776198994
2.60644132760489 3.10643605877069 9.83315976472405
0.829025528270430 9.80245328838136 7.02753136669684
3.76878954619699 5.08196037005010 6.56692115654247
4.00882189309922 9.39804419287456 2.25082495687524
2.28585520359305 6.81715346667275 5.30513910503004
4.40503195756065 6.85853246974198 1.23127630653076
1.74382402017040 9.26684751118331 4.37231025317425
2.26428539458437 7.35805808006021 2.72357116050858
1.12106498048797 4.88989847289054 0.795969178961166
3.55785019001866 10.2560190823857 13.0176198691478
4.08230691985269 9.59905436422546 9.07882699942394
2.28624330632617 7.36177601307945 12.4018714261701
4.54523931596284 7.17788672385067 8.04762302237637
1.47054776581171 9.69431294496799 11.2994654190206
2.31040863394179 7.58406714845616 9.68301070802384
1.24569195076926 5.37178503978274 7.24826791972445
3.49420134054100 9.90181855073085 6.34977684284533
9.22411319113667 4.56563080983796 2.22544732782648
7.51703816911960 2.09098482399803 5.59262486840678
9.86338207022012 2.22387447386318 1.37852328561628
6.93807035440690 4.48550503236663 4.81873526733339
7.67423085888921 2.59343434118046 3.03908765947009
5.77618662070294 9.69288459980331 0.269034564197249
9.06400040766581 5.59978624113141 13.1471780422141
9.93200899106109 4.73097022891003 8.81881239224172
7.39544033612027 2.60756598054477 12.5353437082846
9.98852349395335 2.23053768193421 8.32042739300629
7.31871127907402 4.92303021458426 11.2768159651822
7.79863022469579 2.91240547035855 9.70551196271128
6.38785677183859 0.526850191651921 7.55241689478157
8.71249524018372 5.04567240317083 6.57119376322087
9.50299573175542 9.42265072857623 1.99952668477911
7.22670931080260 6.98756789504527 5.49408051109299
9.49517966551790 7.00201854999653 1.31008391091342
6.49189172863586 9.46855890536159 4.68872944494472
7.50763470645911 7.86059907580910 2.92999964024675
6.09618732297038 5.01633637805979 0.337883378678055
8.82689971520889 0.346684099789102 -3.165279784067096E-002
9.30681445533968 9.54835456068969 8.83537683093674
7.37049703984493 7.36800364987581 12.1416278211139
9.25049451657140 7.12799979142697 8.09390650312813
7.04076657125598 9.82550969220035 11.3867014137895
7.38830926275278 7.84992570274635 9.50663680634633
6.15251811405193 5.22126876799788 7.27242483306338
8.56809273997518 10.0805620040069 6.36874171128883
5.04152270219350 2.16488995171759 4.16622153464195
5.36461709856602 2.74031010861216 10.8247632284766
4.79394882498402 7.34908343641367 3.88751686106546
4.86515232065557 7.67623461485603 10.8901765786877
10.1101615003125 2.76191663703276 4.17736157217787
10.1840719101024 3.21717009064470 10.9555220390523
9.98082188749865 7.47678370951480 4.04207339588953
9.87525028410584 7.68817774583050 11.0414753401817
9.89548225801081 1.74736327524851 4.52239735161890
4.62391094230489 2.35000789292736 5.17890435803614
9.99961869031208 2.12046292278483 11.4093843419956
5.00292072876452 3.29257242941725 11.6778657002484
9.89221851503780 6.37026114821322 4.16016374572408
4.30911685954868 7.83710563528467 4.75218714326109
9.89641390009370 6.59091084926910 11.0617765154988
4.22267707929268 8.09158187124331 11.7983716546616
5.13205282215197 1.12570069691243 4.00624227441637
9.61710103922779 3.40181455171080 5.01309508117944
5.31577364552540 1.76457100700746 11.1861697913222
9.84822615107285 3.92279657870389 11.7992607690419
4.71510267204974 6.20203197857815 3.69150189681609
9.43392537009175 7.91758018409448 4.84207522887837
4.83054734436181 6.55409830084690 10.7952691785852
9.56942889971154 8.15679632481342 11.9908163005982
==================================================
Total energy (eV)
--------------------------------------------------
-810.506809945506
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.24224360070825 0.260375337748388 1.46787952577194
5.539537253743523E-002 2.21227330376722 2.64261643986781
1.11321339414224 -2.89975439954495 -0.618279265017458
0.743379325364555 -1.38245854247332 -0.148187923810384
2.21256116031763 -1.57558737073338 8.745231406842831E-002
-1.12298016414080 -0.164865364051729 -0.862531344222528
2.17312458669819 0.501120486501649 -0.378874481447071
4.888456559598928E-002 1.78405131069703 0.643208617098166
1.99250978745007 1.13067401699314 0.967485804304422
0.163495725896771 1.10188273291255 1.59095516883168
0.307896826744757 -1.97254849582741 1.02645141598262
-1.65925480686674 2.61948877526208 1.37399397902567
-1.08175959988985 0.443842993559148 -0.279313404294816
2.24986637266608 -1.09830867505010 1.81365451183324
0.258718926244368 -2.01363652323659 -0.601732461337772
-0.707013191672104 0.513717755335185 -0.572869566042886
1.18249023632029 1.44110641059883 -1.09429508931192
-0.931879292038004 -0.535011012375407 1.07522455315475
0.985504149165938 1.10243341945661 -2.21188356779168
2.02553324772426 0.968721810883464 3.40255760642781
1.09491189240343 0.479866092026889 -1.04528025161124
-2.93608978160249 -2.77345776175467 1.80417432675513
-2.07872711353791 -2.69802539236915 -4.72325435806624
-0.581989586278984 0.310420457696530 -0.763495541522287
-1.22848119586890 -3.25306817634396 0.471275823129755
0.799212419216483 0.797672881395253 0.861714493083623
-0.371374957174279 -2.42259805621622 0.837470112077435
-0.817376756263466 0.537255419816840 1.50724968311601
-0.352715892787273 -1.13763836024988 1.18272847469078
2.162929395630120E-003 -0.771015863074720 0.204941804198275
0.977670976515783 -0.185795347550013 -1.51315075215751
0.667505360244367 -1.62366067844527 -0.100996761872394
-0.388988549505879 0.974340979229494 0.157825246309045
-0.403600216321134 -0.124605978971687 -1.11884013278101
-1.34005592022072 1.76334318680230 1.11357194654216
-0.356420701012832 -1.47561608320358 -0.937536434844654
-0.924378979969552 0.303678431744545 1.17431574402468
2.31256836886968 -0.415840897236745 -1.74587579784273
-1.67126200947501 0.224452643100333 -0.671242667469455
-0.290666693875044 1.31022703983014 -8.783862429679423E-002
-0.409204104233039 -0.102902750798374 1.836010920455973E-002
-0.803365928223157 0.654829413205961 0.329714998242877
-0.781631520773043 -2.82942701872065 -0.721861343603519
-0.993201077508128 -0.695126577665249 -0.243877013332080
1.26962166864240 2.305999023222678E-002 -1.37471858688000
-0.330718448377697 -0.251637365808311 0.186550444265411
-0.694070331948839 0.852412984424041 -2.10405929889621
0.428113560621838 0.538763115900055 0.779971637755251
-0.395851090374625 -0.620905922915681 -0.865839599154287
-0.404123747700099 -1.86278499503391 -3.269847186794846E-002
1.09332395609251 -0.160869617200744 -2.15652544638447
-0.821707805477814 0.666402120430019 -1.52018515893881
-1.86363715364080 -0.803891527065558 -1.36167899630952
-0.262691253181151 2.20010079825352 -1.97863701289488
-0.843494213916175 0.932143665643705 -0.126266437349226
-1.12176067564372 0.172700461445648 1.53406255969496
0.913694150110320 -0.803623093467250 0.777473092348380
0.100181797222819 0.837751931813138 0.609884216911313
-1.20433688816719 0.328381456396199 -0.872620355818573
-1.93033378017524 -0.531487521024356 -0.535888260641350
0.559684707823750 0.981505483590241 -0.477891930528563
-0.973024432368521 1.36647724146964 -0.798819056030152
-1.43793666857133 0.841513732447398 1.76219880807997
-1.39545528864262 -2.63873613022689 -2.36077815069839
-1.05995212807379 -0.402090842489995 -1.22476716677140
-1.21435014810560 1.43104661801065 1.913578202324819E-002
0.646219618402243 0.226369090116126 0.404198775547377
-0.524102440950826 1.06176231440643 0.244572684641837
0.481043702976181 1.34521966241328 -0.734188153436613
-0.509025788639376 1.09973547442836 0.916671911719737
-0.171883125604368 -8.485846723441659E-002 0.693414559886892
2.22766599921974 0.637280781621986 -0.644040821973374
0.698060465101479 -3.497645616315608E-002 -1.08140070091111
0.958393814279078 0.828119146032597 -0.160115244218548
-0.931290384932162 0.570885901000502 1.89483765331884
-0.631728395121397 0.396923279309372 -0.722971843041446
-0.362912345153087 1.75071308990247 -1.159225358280645E-002
0.323567677651719 -1.26059888346681 0.431610710728304
0.413446596766372 -0.134832109706207 -1.22132889022237
-0.178873172195122 -0.153753019886798 -0.229217999544408
0.712317238054120 -0.737152843966281 3.077435476700429E-003
0.126093270183501 -0.383282063150198 1.73899796081501
-0.560901821529288 1.52832297920126 -0.480248100454394
1.26094160316887 -7.024966292014727E-002 3.291224785356039E-002
-0.395987794638358 -0.421184202909213 -1.74887507038848
-2.15998567409593 0.893203082246628 2.17811204339975
2.42970872044652 1.037162775689240E-002 -0.838247731964880
-1.52637325560531 -0.146664576113862 -0.402908659985962
-0.594719232820328 2.85113722368206 -9.967452383018635E-002
-1.14720835326391 1.44217967365450 -0.106348120763987
0.989837664962681 -1.09840522967472 -0.172356900273950
-0.844886622816604 0.778011960864026 1.02800724269086
0.469736906314227 0.714092319901440 2.45772498133165
2.02147900565193 -2.03604221589177 6.28772712895003
0.955429435987807 -0.839242068478547 -0.952965633692221
2.09867605016038 0.806441913000692 -1.38926388844309
0.206491512148358 -0.335133056627216 8.542244191300194E-002
-0.183491144097243 1.075746946047757E-002 -0.476868971208847
0.425519729738210 2.08803503756353 -0.998684219485979
-1.00204449177113 0.493743900988236 0.913153428194918
-0.205251766077154 0.421249963101663 -0.239083257967231
-0.107940080477666 -0.910674511370728 0.212290492947345
-1.336521009997053E-002 3.580933371785260E-002 0.349248825823871
1.47422461979469 -1.07465568923505 -1.55157598973124
9.679420546364612E-002 -1.42864587930400 -0.229366629161534
0.602318913407744 -0.726826132909448 -1.08163755995290
-6.142582115122684E-002 -2.16578801112524 0.458884411001156
-5.607104283677455E-002 -0.741422581423346 -1.02036893440347
6.369225333600501E-002 1.48351493521199 1.39895329004537
-0.157925715963560 0.566247279842536 1.22338211749076
0.340348867907087 0.602146824057630 0.816355815888018
-0.459006781586933 -0.221626048072673 -0.394114101293833
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.6678215776707 -6.00315288572260 -9.87257418367070
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.03189118566562 -6.37314274209399 15.2548273127164
**************************************************
Configuration num. 169
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.732570783943190E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2608871511512 0.227655027055404 -0.141355236731120
-0.474930340444473 9.78841746894631 -0.364443571440387
0.335316175739524 0.545958645946808 13.4445925972371
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.77846789026232 0.426914632654465 0.973747405514503
2.38368743790668 0.540785761396249 6.15415018860735
3.91930888075440 2.93753383868584 2.61278010291046
1.58394858193917 2.78958347370769 4.44670787976167
4.81513098829284 0.796186929071987 7.96862531491491
2.56325809172514 0.862073363733310 12.8150618963422
4.08802769300211 3.32072813050230 9.56972931100848
1.74575851262551 3.22109158723973 11.2696820179199
4.60227498680727 5.30021315981291 0.830643846784163
2.09565029706564 5.52985539751736 5.98430302596763
3.84514585074799 7.70553924501991 2.31816676592276
1.52047967647660 7.84441138457910 4.10582493445796
4.53821958754793 5.55110203903160 7.57976979983940
2.33488753882012 5.76218645620461 12.7238040806826
3.95952776902772 7.93455602222536 9.25668394793155
1.59746861366253 8.16816698544518 10.8880199610332
9.95705134864623 0.596668091472869 0.899441708103815
7.36004614823829 0.681522120813855 6.13132670789238
9.24607001353948 3.00826682034681 2.62555999418441
6.65767032259813 2.88486033897064 4.18735892621982
9.94754937642159 0.671466957196204 7.70646799923005
7.71072834018242 0.998587136168961 12.8387550529363
9.35447467098897 3.17736374257005 9.35664516536202
6.87659927131345 3.37190760695346 11.0357254587843
9.75855589172221 5.41606034521740 0.797678445727694
7.22284260784613 5.55392122776015 5.98292569236412
9.12544586000407 7.92391566587942 2.32372358550634
6.66535797781103 7.80491721341742 4.10887342443239
9.75681332519935 5.71662386250325 7.58942705906543
7.46141245732054 5.84786443039232 12.6535373647464
8.90918500713614 8.11129601873291 9.29620420984152
6.48759093051363 8.21079608535085 11.0135322310866
4.12031167462640 4.55359191125619 2.18012931407582
2.42947590441606 2.09091631901674 5.71000165085786
4.44563060746336 2.02823043573169 1.34841543431861
1.74111771446677 4.43255929573494 4.82021911040903
2.34950857750146 2.68671194500396 3.00990482331774
1.18778568874726 0.113903280454614 0.546750174380904
3.85128042074276 5.43551310297919 13.1938792722901
4.53554027586852 4.80833955541236 9.05142389271218
2.61388831069732 2.38947324950437 12.4245312199291
4.37631411938082 2.21744624017204 8.50150521941931
1.93842453295049 4.79818633767938 11.5580667460167
2.55285816544368 3.03091883519156 9.80734386552510
0.710864456339070 10.0299987923052 6.91617977132921
3.52241187000445 4.97197272633270 6.49734019925502
3.87430598960140 9.30906986552169 2.04806871364516
2.23241511159726 6.99564989847301 5.26867663700331
4.44793640191016 6.89366226205343 0.977133504439703
1.80235857976496 9.48400005334450 4.36091991113707
2.26700823805749 7.38026873201379 2.70610473366099
1.02336619949033 4.69905516266627 0.537684465750676
3.67222844001235 10.3200937591186 12.8244169794609
4.23863456140124 9.56014421399930 8.82587079495655
2.09037237222018 7.28606082882780 12.2861046235384
4.26701953670758 7.06437552262282 7.89511945154123
1.91190849389123 9.77303361899045 11.1166965699823
2.36791854425122 7.71384116845794 9.46541341764669
1.08232024824147 5.39409273854691 7.28525918926358
3.41246161110445 10.0464538176103 6.31363016860983
9.39040356557940 4.58302086224947 2.21510192476916
7.40877396991128 2.26362036118948 5.48107027742563
9.88295628831032 2.11540156869390 1.35729545376758
6.78537486453425 4.49884485894677 4.72379371130511
7.62008839039317 2.55299383660966 2.90635486626812
6.41908346553257 0.378381821412840 0.706444446615806
9.03919132104508 5.51157740563485 13.0348278376360
9.70523984960026 4.73752126620423 8.87019580612990
7.58913366061629 2.49963065331301 12.2863405839504
9.60203267337493 2.21758410279650 8.16081955044130
7.04979645856264 4.98937961247187 11.2758291387788
7.75269287612630 3.15429354296801 9.71287339069730
6.33566677841218 0.919252173443774 7.32618301595784
8.72362880755794 5.04838860688771 6.54703517032184
9.29159454691571 9.57693845401932 1.91795665253516
7.45524827279932 7.06573004816542 5.40731541779954
9.52291088318501 6.95412988670753 1.05338208426124
6.61738383985834 9.45511570817354 4.58878710107405
7.45160627462273 7.72526060838317 2.63752305361056
6.15414800353247 4.85552738991541 0.526804519053383
8.77053383959718 10.3692325629196 12.8818548131013
9.27606935741272 9.65724121314238 8.77420247523136
7.12342885394815 7.42365807915353 12.3346012711842
9.36272155402402 7.23547240250035 7.91091799885996
6.84186682468904 9.79647891383060 11.2417463145452
7.30469385034582 7.98629062827325 9.57522700918804
6.13214661612943 5.43700277708986 7.11982235606633
8.39271580218541 10.0754819056853 6.22035985941645
4.88325732799517 2.39181649773277 4.12427958851576
5.16654583660127 2.82340574180889 10.8733094352861
4.86671993963831 7.24312854785817 3.82191212114305
4.77313501955053 7.77959278722387 10.8663063736267
10.0792388862832 2.54888836149417 4.18213013873827
10.2785534492988 2.85268998924518 11.0552242678808
9.95594889097204 7.78453878252438 3.97004462946315
10.1297351940618 7.67708821628362 10.6099446264796
9.76949475674953 1.32414942875954 4.27579258355597
4.44009102791032 2.61968850620612 5.02958628316082
10.2589831944558 1.79671046862134 11.1917805912757
4.68610676868931 3.04413218097670 11.8850668069396
9.76185691703619 6.79858400096215 4.38226754069602
4.41218720490985 7.77125723252789 4.70289766633250
0.151452945427915 6.35013959472730 10.6218497084672
4.19311157467681 8.20617939278459 11.6398645743087
4.93345610636450 1.34147433716555 3.86353497272453
9.60126404854874 2.89434540520082 5.04197611793666
5.17737819300661 1.71610925862657 10.9743549108659
9.61859997580606 3.22295431186252 11.8169017947030
4.71559257275052 6.14979655616497 4.06062702649746
9.37259016569636 8.41772984257394 4.45218337799868
4.81667299880297 6.62890705234716 11.1918222437984
9.80985568609050 7.94669414921782 11.5512038214140
==================================================
Total energy (eV)
--------------------------------------------------
-811.284978817286
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-7.840336019377932E-002 0.665208506123805 2.77792440429447
-3.513781535837029E-002 -0.504221888107831 -0.342843243143322
0.570677964118107 0.735364436863457 0.640134063068423
0.611706958137903 1.64124004520207 0.906111950662247
0.464086615042245 -0.693858587977504 -1.98305543395392
2.11631771482505 -0.130207909789621 0.315926802801300
1.05142749642672 0.971034547119480 -0.240491576559068
0.448109755308755 -0.657246779325290 -0.883978950531675
0.932905881814087 -0.670832564231281 1.07872913145292
-1.28286951616355 -1.40032659822598 -0.554750310599926
0.811251459575288 -0.428700914864033 0.545684091930608
-0.441167048468447 1.46452524197558 -0.714193305757310
2.72396049925265 -1.57675335968057 0.903077686419511
-0.163552110954896 -0.188995931783083 2.43482176965883
7.657050616831446E-002 2.15954724232375 -1.81655626691859
-0.457374110311876 -1.57375665740939 -0.692947703267420
-0.336410072064221 -0.533761994393631 1.35641848318357
0.744545817601894 3.21188913838663 -0.814720668424868
-1.34184489570391 -0.878053420884316 -0.142705641020873
0.408397723773517 2.06150903846121 1.37891941024317
-0.324040396120247 0.307556805908779 1.72749916088369
3.308589581736247E-002 -0.252627110420132 -0.347433693876748
-0.108328527192829 2.73661694434968 2.49361459128958
0.453888126301071 -0.332248511330276 0.497372653935301
2.826336994514560E-002 -3.30126115503562 0.438807189506412
1.48178205181599 -2.63429357775100 -2.28575378048435
-1.69596334177941 1.73511604421081 0.220611364633822
-0.722157349744661 0.952930361247398 -0.355344594628404
0.910240616601020 -1.09611679068362 0.181721598560443
-0.519539912076204 -0.886172575746948 0.420642591002178
1.63411149213458 0.675841166907793 -2.27094680931668
1.88650013549889 0.758117332064864 -0.111287505380383
1.854087881462946E-002 -1.37697389915215 0.907750315377679
-1.27323376979167 0.610770010492615 -0.632133024569179
-0.129255312191505 -1.04161578185245 -0.277084988682024
-0.815943907807942 -0.335240989213054 -0.127625411428217
-7.671122316551356E-002 -0.367439924989522 -0.475366866958037
0.772388243012182 -1.00061534187977 -0.308076580453389
-0.602141443956746 -0.361120636332472 -1.93820187222709
-0.793989588663019 -0.173432631526057 -0.415057735733049
-0.820595144076707 2.05047077399546 -0.939567069809276
0.621847451193839 -1.01559012829827 -2.94302037277228
-0.429463549526263 -0.574350470216020 -1.73386035154226
-2.86692082596950 0.303065080281740 1.68500974475736
1.04051176876620 6.596794501764446E-002 -0.932911293771607
0.713304499045449 7.440708877195326E-002 0.104297403716837
1.16813684594290 1.53224031968883 -2.66827272623571
6.196161568346528E-002 -0.929942679850569 1.74115309240250
-0.643259144993487 1.54369401907578 1.12791834944588
-0.538329915380588 -1.03098821153319 0.790925094827837
-0.183260294277236 9.503462256883403E-002 -0.233101364828110
-0.591926080732252 1.51158465329072 -0.222726736138163
0.210354532857750 -0.414203671286909 0.670569498382757
4.311627836535276E-002 -1.91621364318951 0.849603034277092
3.670356099564120E-002 1.66289255287291 -1.12425268150613
-0.133735140293839 2.32657289377048 0.848265397886750
-1.06589040170600 -1.62613095134362 -0.513937780742987
-0.962639037791000 0.324723394177636 1.57349158439067
6.203849588308392E-002 0.770671682367352 -1.27937428930742
0.473794597838754 -3.082181862725057E-002 1.57327931567672
0.127632840868309 0.566889833493039 -1.02398211788395
0.342203343993890 -2.85808165166262 1.23629866423839
-1.12878067005174 1.88631888421163 0.351195391957366
0.149897463391886 1.00629000332268 0.103662942551448
0.911754840521941 0.825242922926369 -1.09398439763980
-1.58320674823056 -0.847008709418235 0.109904483539221
-0.552850967412214 0.490301232459279 0.128680819067309
1.243734697158000E-003 -0.866776007710599 1.35934580928013
-0.225969504679760 1.19924843960737 -0.518064560651316
1.18278718636611 -1.73539627543260 -2.08432651333952
0.195641617112073 0.860472588077267 1.86963937681857
0.431550123870339 -0.679281050462656 -0.883185614388851
-1.11381205494046 -0.942729405401787 1.29699368085390
-1.27600989988175 0.574808140815529 -1.17323636373469
-0.175487722900194 -2.70551100836422 0.659362297996098
-1.04746285820788 0.355271519784732 -1.15948041430833
3.418421201874132E-002 2.02859329721207 0.709916965387832
-0.840026564757864 -2.65874344772873 -1.54596326550134
1.29415903533490 -6.149924408172438E-002 0.674381726622562
0.407050879174699 0.516969041385530 -1.51870726395480
-0.466623236123031 0.510246797620202 -0.355141734044085
-0.226308805804638 -0.381062751725226 -0.296390346241315
0.456630551556509 -0.338016455421961 -0.536551079486623
-0.804671656703057 0.844221318157889 1.29508914840941
-0.542812727043483 7.636604345265338E-002 0.641647156593505
4.360524632534019E-002 -0.793586607691999 0.643892173745969
-1.68229211569850 7.958034973380296E-002 0.830685473465957
0.217031586957833 -0.326212450266293 0.196748910969988
1.85281804279401 0.552800037533375 -3.56622873631175
6.506328223477824E-002 -0.415981849881847 3.54040528670683
0.590720619991221 0.106512355071305 1.20364172865660
0.622747940515353 -3.74986430894847 -0.224473330975986
0.585487439194754 -3.73697217967757 -0.962977151990838
4.938494407026944E-002 0.851668702984132 -2.24993984631908
3.01734338357485 -3.34794435328241 -3.41414707004606
1.29229728344938 -0.580197584534806 -2.24589437877724
1.31186926883287 3.00511683481473 -0.484875574160051
-0.952992688238341 0.310268664866985 1.95516951313373
0.114813520156456 -1.33083100488737 -3.583042535014123E-002
0.563601504114967 0.259060505637819 -0.801391707971555
-7.348236831393810E-002 -0.488994568346595 3.887269857774421E-002
-6.064630955469207E-002 -0.207792043297961 -0.473752592129932
-0.597732847466354 0.996878322559956 0.544926040617066
-0.692251707246253 0.873731980712112 0.971761612773651
-0.255405006567089 -0.857992108642872 0.516533674060457
-1.10593682946929 1.14024738916317 1.55375237925981
1.264943353970364E-002 0.212482340862585 -0.526503227205926
-0.151626935467908 0.665432218397253 0.582161870164364
0.303409381196589 0.772870311771473 -0.382836996734168
-2.26338378588328 3.41375364907529 2.87388219503449
-0.230865849136483 1.93031406262073 -0.844289126665906
-1.30115195850160 -2.099546710608484E-002 2.61260599610394
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.2453054000424 -25.8740935031288 -12.8778536556104
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.9314338151346 22.0841648368888 7.23306234255570
**************************************************
Configuration num. 170
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.732570783943190E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2650136124924 0.249197804252244 -0.166343209883668
-0.475290115505429 9.79762233400312 -0.361554405047783
0.335610039862125 0.546437112749412 13.4563751585722
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.77027524681578 0.534582594554825 1.08834294772602
2.38929238664212 0.565612036464992 6.14956643360707
3.96265632351525 2.96597272531896 2.65513195069357
1.55073773792115 2.89909785120340 4.56436536467766
4.85319579585241 0.819864335225237 7.93780995335636
2.64138448598118 0.827639586597223 12.8822311674900
4.10329899981329 3.27597811969756 9.68350307246057
1.66071755371601 3.15098498597254 11.2315765667336
4.63764411482080 5.29889524452527 0.832820380858728
2.13844734741034 5.55387849123860 5.94325521154354
3.89237262472968 7.75834157682974 2.34858106098651
1.53361805417417 7.84846569144057 4.07442748090772
4.60828799549518 5.61700268963995 7.62273947192700
2.22750747220773 5.76774185451666 12.7467711652856
3.91988549843196 8.07493616641001 9.24675244790011
1.54199605463788 8.15440470459257 10.8813113534029
9.98962949973879 0.540169055111582 0.949254162814740
7.38733888636785 0.820779857423590 6.11044891790841
9.26175906112730 2.99638635682295 2.60517945654351
6.75879634186600 3.00236833247517 4.21464585687979
9.91720173493871 0.715230486220774 7.71089012334190
7.75577729575242 1.07152717326680 12.8133606175690
9.36142516285527 3.26684665811451 9.37505364914361
6.92019731852595 3.35168763516042 10.9859401970570
9.67671564124598 5.36790311573402 0.802419326378393
7.19584742018618 5.49777698356726 5.92970018338376
9.12912115784964 7.99841433923246 2.34946480504373
6.62977221329380 7.78530837036435 4.03620594575998
9.82481400938203 5.68703616175747 7.55496288347954
7.47142748099879 5.82484029325027 12.6137397209587
8.99433510037980 8.23843694343938 9.25955603556958
6.51309023915490 8.21692807204514 11.0365458510131
4.23667797675301 4.54252931715387 2.18424256902853
2.38326635998859 2.11314570555137 5.68832936182734
4.39130071825038 2.04315580989805 1.30805704557078
1.63529355592076 4.51108901597151 4.89559269442599
2.26312270702068 2.76679539517473 2.95106843632950
0.664696421999582 9.67481825948118 0.174982072957391
3.79297600167879 5.49570462755401 13.0930253792644
4.43607914161539 4.74777035735114 9.08726047178541
2.60835593153588 2.41689973793445 12.4290261143601
4.27451605730625 2.31116902231334 8.29901575751799
1.96824463727573 4.70930118705984 11.5379098164552
2.46669065603473 2.87353934102200 9.93991907696702
0.680713505798365 9.96013206934381 6.88025285941331
3.64109982006867 5.16280502556291 6.37508933847282
3.90674596884236 9.37818808258042 1.85551932776334
2.25864158144528 7.02129098049430 5.30879803581762
4.38196483165914 6.89151929876949 1.11987972227830
1.85908646902627 9.43750628308277 4.42280071549936
2.22906296142267 7.49782726617062 2.62871122964148
0.908314629360404 4.93099116719753 0.419904210767537
3.77938110030998 10.3817167764786 12.9061420831120
4.24604001283974 9.54767828487106 8.79893403321513
1.97435953848194 7.33867187679357 12.2490471092787
4.15927171357573 7.15664162520158 7.95903716051374
1.90691245588444 9.70548329155721 11.2088209147115
2.30545118289921 7.70100189185044 9.55943323780437
1.03286866620995 5.55538606960465 7.19487659641961
3.34606465464467 10.0094973033133 6.43900876543497
9.30127900700196 4.61678700966304 2.26079485230240
7.53055492791855 2.22680197944863 5.51697887784807
9.86814336042137 2.11925459589391 1.31166195809747
6.75928519771911 4.59905772387798 4.57343503345203
7.57790367821856 2.60260921945989 2.81537783989858
6.35801191347487 0.282903669013538 0.651081136936429
8.99137450057116 5.42474860377678 13.0896127020604
9.67994105660847 4.74492654288402 8.88751436384444
7.67887261719307 2.58540051905300 12.2869193820446
9.64702265157322 2.32271485924361 7.97065129984928
7.10540010580333 5.02568266519753 11.2829130733283
7.75652470487001 2.92332701456482 9.61719294130955
6.39722421445010 0.827739556346196 7.34469884539144
8.68770696549768 5.10081472555328 6.45356683346527
9.44664449939599 9.49365337214395 1.84554024811614
7.27609385925972 7.15054809309079 5.42230251319780
9.53013542429445 6.94644881558471 1.11174912478429
6.57727995404674 9.30800907040138 4.65750581687648
7.57228646431113 7.77591741329857 2.61623865328906
6.06387653377054 4.86727191227702 0.375847260512990
8.75654828035106 10.4647270280563 12.9528139231246
9.27912986349161 9.73991348017969 8.74169030512786
7.20243661731154 7.38076908030557 12.3780662529640
9.13955703513723 7.20428926376156 7.97258428874344
6.72228943916055 9.80805092434661 11.2365049906928
7.37428287357101 8.06053325260012 9.67925313598227
6.11418141201466 5.49140186519366 7.14304612194227
8.44031506527315 10.1146636653887 6.12231895802553
5.04494825563091 2.35162592129243 4.02653194067373
5.16275564906304 2.81557879483214 11.0820832924001
4.91314536062273 7.21875994212863 3.78772189127165
4.76031984631285 7.66413037921964 10.8282267115112
10.0811637787462 2.47498610373177 4.27598580878690
10.1756724244158 2.94632649096531 11.0461059168696
10.0015999449187 7.78127109128445 3.99490015342183
10.0423070635843 7.66553546537968 10.6630066671127
10.0598664314635 1.32488578100612 4.26610722999746
4.54131720817887 2.70750648215633 4.92007447922481
9.93550524728135 2.05859496265564 11.5110685087143
4.95909137105965 3.32225371278927 12.0727330803484
9.75406215404882 6.87244366518811 4.58568869074706
4.47590956481010 7.30010978090470 4.77816946821245
0.118910017234573 6.39493079095300 10.5850009968858
4.13845087335460 8.11646718153834 11.5827556511185
5.14047526000889 1.30383025472708 3.98802366421894
9.42141154340838 2.98408732932104 5.02276901383684
5.16575581434000 1.70992811845131 11.2481770502547
9.78526898150165 3.60304076535026 11.8481608225631
5.01320173962186 6.05543610789462 3.67190153083894
9.68289852553781 8.61583971882794 4.71061114908747
4.70899659242751 6.54018650967836 11.0432338925296
9.53809757339143 7.72720486503429 11.5568685585703
==================================================
Total energy (eV)
--------------------------------------------------
-810.718214835066
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.69186135690244 -0.335531786476823 -3.41463713530003
-0.882365781888422 -1.89388624821749 0.716844250161724
-1.22598502675983 -0.497960539679268 -1.26283906005579
-0.303499787854091 0.321758102011936 -3.04417981111865
-0.584852417933216 -0.152016696562286 -0.832759678471699
0.938713907592429 0.827863648928533 0.333194489106630
-1.72928277166428 -1.46585353567628 -1.87373688831451
0.571598261343841 -8.815064546944484E-002 3.47496967938384
-3.72077877778049 0.877932277995739 -1.21358551928238
-0.288384295451727 1.40981143472816 1.47093245759191
-1.64918905867437 1.76925124064012 0.922497575653610
0.119192899932865 0.309654251577208 0.533839694178037
-1.54075077979374 -0.137601750740771 1.71853414608699
2.62515623025338 1.23715238639182 -3.27458989506917
-1.10628001230726 -1.59036406999663 1.03915444593959
-1.77888740804697 -0.802002771663709 1.86939951501208
0.506513952497071 2.32132149772813 -2.16123719221714
1.19288421014199 -6.50646796696175 -1.16521640041428
-0.992217619382661 -1.10874256003407 0.411382664735497
0.402208799277238 -1.10148064913024 -0.641810364755592
0.903691090821036 1.21154624599727 -1.90236364846101
-3.11800507814741 -2.11459275406041 0.741026512954535
-0.526363787190296 -2.54520267743687 -0.711351374876064
0.957516851231602 0.170671930681813 0.350429028598691
-0.487254407775711 0.543548120897156 1.55453118827870
0.611893880573551 2.50837820697704 -1.27420860079039
0.885903811100617 -1.59976328968688 0.637984911905270
0.817416262633285 2.15208841959141 0.380018770587497
-3.85717818623498 1.67512283971739 0.775858509565404
-0.340825517900239 -0.268206073838720 1.61729458265528
-1.53773319582616 -2.17679986940880 -0.225586805542958
0.301621848394780 -0.449433334315669 0.824769845877297
-0.343799424871215 -1.59040170126162 1.38098064957509
0.284213339754572 0.161585746579106 0.593847506616713
-0.722855879212895 2.60548552672597 1.53291431329988
-0.902318772218497 -1.99299026079153 -1.52125647962459
1.62549076693788 0.323235451450659 1.97918514176381
2.78252295423880 0.556838261483207 -1.67293014707605
1.49390720318560 0.323780556636004 1.38846093647301
-6.997226843303406E-002 1.21321869616662 -1.34935550742222
-1.47716555835094 -0.939791474192497 0.325368541224497
1.28304101397558 -0.519493709024993 0.809735051680668
-0.760011385860331 1.24726580224671 -0.231145048867167
2.58821025937041 5.321630513050583E-002 -3.34424149843644
0.817431795682707 0.734766697525100 -0.676381208569190
0.670166110489850 -0.645125479219455 1.17739871750149
-0.315245625110085 -3.35438766656652 4.12487122710322
-0.190436018233028 0.254932853538897 -0.161411351862549
0.839015984212937 -0.928905640996114 -1.48867966073047
-0.450734466722092 0.213529858224789 0.268886720744632
1.22151189329334 0.100761211154459 0.235656582601397
-2.07444407771847 -1.30361391439834 3.24715262430005
-2.40069137913055 -0.407472457171169 -1.15478791304143
0.576375764368276 2.28165221906762 -2.932661852549105E-002
0.968761954140322 -1.08360026385634 0.408621466413603
1.11649347072425 -1.51619036888127 -1.03930219125967
-0.468850977568074 -5.497852253681085E-002 -0.598047633019156
0.848570553612237 0.518232760851279 -0.995535398624013
1.63505958306187 -0.103781182933584 -0.767753706207835
0.728892367311002 0.433210169016353 0.368542411356432
0.841319212891789 -0.576703332250499 -1.11979786733758
-1.15810587553522 3.75451605186665 -2.53127166641835
-0.695484750719935 1.02465678509969 0.719851051300634
0.502410635596101 0.525034130295121 1.35688809923016
1.47318776993540 0.975554811639505 0.611468579682065
0.462749059552169 0.787904081572365 -0.628119302671749
-0.548588882489177 0.217129165956584 -0.138657202010341
0.666533829087438 1.37863463565497 -0.353274665135232
-0.471731164948034 0.809774631962043 -0.724389844731337
0.581143604071953 0.308243892860023 1.81626098323194
-0.304365372726668 -2.32963695767145 -1.22498846499531
-0.612108989757333 0.911029909824886 0.659045344891213
-1.91409558701848 -3.015180824470663E-002 1.55323972422547
0.727274723067640 -4.454936757144147E-004 0.246485481816006
-0.786948494130997 -1.90743271719818 3.82536434634678
-3.840415064297708E-002 -3.49649071740240 -0.158041495058981
-0.241807869093754 0.908655468134083 0.670776181095761
-0.520953959404610 2.92272706538481 0.340412394685189
-2.58531939407708 -0.406305878941995 1.54302608039383
2.26826221114450 -0.427837798784974 -1.06002137286872
-0.692207868477269 -0.139018088859965 -0.990717579283840
4.785270854440004E-003 0.111622962289574 0.509509608612567
-0.195881304939783 1.59319788914152 -1.47772341832271
1.43724760330054 -1.33661400008637 -0.312623829425472
0.693896422161963 2.23990309235579 2.06011125434791
1.19823517741206 -0.679346636118371 -0.816147366017167
1.05146872537988 -0.680923612232959 -0.392355418468788
-0.159539872982432 8.052708185297482E-002 1.13129933982503
7.455666138898187E-002 2.49150692435429 -2.830091283237860E-002
0.897298021085645 0.330746165798025 0.701240296118492
0.538709055952207 -2.01788949017419 -0.482308876688008
0.969340743358540 -1.35505120567663 -0.255174605165173
7.275232092137811E-002 0.559609188151066 -1.49840108614132
0.542639685489684 2.43202046796207 -1.21456101060770
-0.120615799036852 0.729203819657861 0.291194378560471
2.04710097977541 1.04706652581034 -3.17409207959546
-0.123376697041544 1.55326429792383 0.320190134094309
-0.210655204217385 -0.306889515081584 0.719903335203693
-0.206156050931949 -2.65920564201957 0.349530628298828
-0.533621939085626 -0.461277107748543 -0.795688809586314
9.202155080101375E-002 0.132331222521483 -0.704299642857049
-0.340612835261635 0.470049419252346 0.246937305335120
-0.428362751756451 -8.062920551984276E-002 0.228407050372038
-0.139089429768504 0.430989866699989 0.769514435246039
-0.265804703987492 -1.72010116992004 7.436609933258084E-002
0.662949350027145 -0.765499660728110 -9.426203932243123E-002
-0.125728077057422 0.572154610945845 -8.627077140992563E-002
-0.227400940319120 0.532338054043529 -0.581932737045112
-0.348157992054558 1.75561841563384 -0.105582719284917
-4.117231171887657E-002 -0.675696514674143 -0.897191491631964
2.646383538206346E-002 1.23620313705952 -0.449355008065139
-0.977268492542491 0.140012975755070 2.36516759887681
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.0395376462956 -23.1830228565134 -16.9884157648149
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.94139551666756 -3.48353430397120 0.704883554975363
**************************************************
Configuration num. 171
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.687760770839668E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2609190094635 0.274855812436118 -0.189989024651018
-0.475177730433794 9.79886650485809 -0.355171621049988
0.335618641803194 0.546451118349015 13.4567200557218
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.83218920102588 0.541956360006455 1.03515033460990
2.33374657475490 0.524087735221990 6.20876227667535
3.93757851701412 2.91280207190267 2.72219318075649
1.54478612351302 2.90703513982884 4.40175363345462
4.89967750257735 0.853468807871980 7.82638356308773
2.66865856022303 0.795566699367192 12.8649901839088
4.10423844919762 3.20155477022864 9.60872090741956
1.67313426014814 3.15729707070482 11.2724318671367
4.48861885753856 5.33312917129372 0.775076310537096
2.14277148444594 5.62882056564762 5.97391456841603
3.87363384424292 7.77013890078598 2.34350089028075
1.58020484333332 7.93861681409617 4.08577143266661
4.62271544208889 5.57434061436660 7.67005026265064
2.18210526885145 5.77250350550495 12.6722376510177
3.86573349921253 8.11185847121086 9.33613949253277
1.41629003259063 8.11452503655196 11.0343068432771
10.0994027398782 0.663507786488167 0.995761229119937
7.39250827860458 0.720822087412296 6.17088797242266
9.24447326989330 3.12056450942599 2.59897051948566
6.81093735823347 3.12033667175852 4.19492878739615
9.99928220151291 0.862981676449687 7.70177585071667
7.67110344659747 1.13045583672989 12.8290439890290
9.29756373666130 3.30403216496946 9.31589977244175
7.06709957182067 3.44415474594182 11.0153501802911
9.60358227249113 5.39929735995826 0.801305101277331
7.23146514314865 5.55386100240877 5.82633064838842
9.15998567266826 7.98044499807702 2.42535672938462
6.55845970099257 7.94307275452251 4.07186013883156
9.69464917733429 5.85481573799917 7.48408391672639
7.48747996857744 5.81007445543944 12.5882073147010
8.98496777449603 8.30734503017261 9.22570963741685
6.70775034974704 8.22454880397114 11.0579000739806
4.27215661538910 4.48718470941520 2.17490979750201
2.33053476877508 2.08740357364503 5.61540600911269
4.34038444411963 2.04318299602562 1.38858600467526
1.52976406397808 4.44407060074693 4.92899367393240
2.36238379199018 2.85938136848431 3.10043770119650
0.711876296954485 9.70785434172122 0.109965687553349
3.68822535994919 5.44605533317055 13.1375544548533
4.42854673101751 4.76955291420699 9.02741574606005
2.47082100800687 2.37329417314709 12.4726387638766
4.49485115628420 2.29054226810199 8.31157888223343
1.83420613484905 4.77812253222086 11.3881035409265
2.52558928395056 2.87271870801344 9.86836926878540
0.694155161900939 10.0520995890686 6.93643606082669
3.66541077638160 5.21838270225547 6.37023586443432
4.02281383847759 9.42151974676571 1.94396589171642
2.46458234314116 7.05495458864839 5.13672529124552
4.40003037739801 6.93033015191584 1.11182698220296
1.75548846033012 9.51475200658402 4.45593105147729
2.24001940151032 7.68640619699879 2.66111044682343
0.920286277593732 4.95110512429303 0.427545017026318
3.78083233797923 10.2030028824703 12.9314520064782
4.33503466964599 9.70293373952602 8.94736222471145
2.14474884312020 7.39191032437014 12.3297258579885
4.23150144701231 7.16834082317411 8.03301948588926
1.81440065518784 9.73515771097002 11.2114427887789
2.31663082709054 7.79523392918326 9.75524424506855
1.04078592465986 5.79677731854698 7.14745880777770
3.43279828205012 9.95714363441533 6.45116516056297
9.39505614372132 4.58072198796140 2.21123853294236
7.44390039972136 2.23849335837549 5.53301488636811
9.76001925211978 2.27350884025015 1.22650573133851
6.84032948701799 4.72595601767142 4.52973661569179
7.63546891148509 2.81341571596183 2.85778285034101
6.37757451233886 0.416993532730284 0.675967714004595
8.66131629146795 4.77768667489067 -0.324055151631781
9.71957257824028 4.81319228378543 8.84449900252415
7.69689316347771 2.65474127816290 12.4130005266929
9.91765880598704 2.38633530139509 8.16335191423466
7.18337270998787 5.05445893318098 11.1405531535755
7.68438731790654 2.98561546385688 9.60892657986421
6.42322026591110 0.808404002240983 7.44602598567347
8.69811432683824 5.13209199743922 6.36923630893811
9.37572746031197 9.52819447893994 1.96325372282819
7.15404207167490 7.03037392178855 5.24274827999981
9.48740423108751 7.05220545640415 1.14766536838939
6.47708429068983 9.47065490572571 4.65467772126006
7.50268193368467 7.67003343708199 2.71682281363838
6.01500081005476 4.89598980333569 0.252110406831136
8.42503144233566 9.98958293806012 -0.428125756780531
9.30163709515419 9.87360468038859 8.80288177884941
7.35097131675022 7.50944030462818 12.4511020416086
9.12839912692807 7.18202353601583 8.02508020031556
6.63379774772907 9.84604797017255 11.3408759286438
7.42977311295554 8.03155022924504 9.59614487571671
6.13372967652608 5.34951982788543 7.05371520786726
8.46037065961461 10.2268738918629 6.23822255897611
5.09884320856709 2.42500887727446 4.12511769298321
5.20523896055646 2.94165729536194 11.0761546262235
4.95303296690277 7.20905407162867 3.65393843991221
4.92335470415559 7.68177496113782 10.7943573681817
10.1299646839874 2.56053586977282 4.08749568586351
10.1177107514184 3.00453542544296 10.9283360898613
-0.217787965401504 7.42585222128636 4.23816625035162
10.0376885389480 7.80444875218166 10.6186927695552
10.1470532268869 1.48410078070526 3.92381299330504
4.60646106240701 2.78349985983210 5.07770104664519
9.89298995119897 1.99471006412553 11.2882762818376
4.68117032196958 3.23783896019449 12.0414324355820
9.93001242317631 6.50827533770923 4.20996370175829
4.21005172937163 7.27848340209608 4.50172505633127
10.1585996788704 6.80878242037770 10.3387720128667
4.31146786564407 8.11996826562712 11.6635700724289
5.14546084728472 1.30150442422345 4.22028026713533
9.52973536386562 2.89805113472429 4.97398040542990
5.37302504404153 1.84571744708485 11.1598625763058
9.78378088328982 3.58053288982771 11.8119065825118
5.07680916901485 6.12719038276009 3.52473124958846
9.67227355569705 8.29203363459481 4.82376659522692
4.83602674606767 6.60683861600628 11.0170470902045
9.25577722574287 7.95590964838207 11.5036294627137
==================================================
Total energy (eV)
--------------------------------------------------
-810.915701577276
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.09779498244579 -0.949966996089797 -7.713834977000344E-003
2.39572779817229 1.83463612384530 -0.721087824165639
2.15193353951011 1.25954909079996 -0.891542375030574
-0.904033454532463 0.346379646974820 4.41991379835660
-0.843585154784607 -2.64392388727314 4.33198674315402
1.68132803768989 0.268192864603342 -0.567660863614107
0.751997093395628 1.01423903621892 -0.513007612108872
-2.400764763891075E-002 -0.639696754214620 -1.45495935102845
0.498254178585231 -0.957721018392005 0.440040126557542
-2.723082182850180E-002 -0.582628723864584 -2.08948838443309
-0.186835071885657 3.08273278856653 -2.130426000786832E-002
-1.25382650382295 -0.810258920263340 0.969828750732342
0.237834807837680 1.96042356511449 -1.09405369237110
1.37466800352547 0.845920172421273 -2.05758224637167
1.98436710877831 0.989976063991646 -0.641410519978190
2.14858721632272 1.99164239485333 1.17609827221387
-2.94612621097911 -0.478737978348551 -1.08148379142830
0.440267862018988 1.42697567037622 -1.51591618134583
-0.753067939248456 -5.05621973832554 2.520691767446705E-002
-1.05288647682807 -1.68917699989062 1.88876335346880
-0.498742864560264 -0.594776329861584 2.00434256005209
1.89260051256125 -2.66150784398187 1.61714582174035
0.469551850214516 1.08168971476817 0.783280319788581
-3.17834607585743 -1.60273441114993 1.67851934756691
2.76963015769586 1.92127440253283 1.18280951929307
-1.43195675138384 0.488496575569134 1.71092046720689
-2.35987483889207 0.204612760037201 1.05826409353577
-0.253793585820400 -0.560312623839796 -1.55835715386502
2.15853548811428 -3.77400988476158 0.316447436807240
-0.719914590230904 1.19024876471953 0.514399611775048
0.237899672370432 0.216067788045421 -0.808811266651636
-2.58863044453638 0.444854949119562 -6.499181419183722E-002
-0.401893774758061 -0.581519849033818 0.204768936473314
-4.706719550565481E-002 -1.07491609073179 1.04401305190447
-0.368788167660435 5.393859609117780E-002 -0.134954529826540
0.428507173542776 1.96435008961497 0.925592403701127
1.71430255789385 -0.600154968430585 -3.33856583985926
0.175231351590910 0.228511322316133 1.66029709611542
1.35921690933468 -9.679907171579503E-002 0.276783166399152
-0.732640922003734 -1.65300597112116 1.04981206709584
-4.371760645781309E-003 0.287578340405405 0.294948931255242
-0.274382478652705 1.38805775325362 -0.175824175228352
5.032163580088411E-002 1.23961108030173 1.24189360753414
-0.103072783702128 0.124376045290415 0.288834034205496
1.54006404494498 -0.491402224505385 -0.499221406824638
-0.390486260757015 -0.597397418395228 0.990810577929812
9.599795573835689E-002 -1.83195861729043 1.62050510726813
-1.01526867979587 -1.20665918778046 1.45425267114327
-1.164377782517897E-002 -1.67492711913855 -2.47175289016764
-0.445450686073891 -0.467517575857582 0.184848779042962
0.936013161574167 -0.518326477432084 -1.50334787339190
-3.46886849296977 -0.702161014423031 2.82470711053324
-1.73278839118886 1.32496411926677 -0.433759634648153
-0.944286059909985 -0.582530629837240 -1.25769767999120
-0.593776297156929 -1.01829812896792 -0.194203835290107
0.373899378432802 -0.963150779307781 -0.313641899229376
-0.872965325037103 -1.04613299566875 -0.477411096702221
0.372645593468388 -0.443010525905720 -1.90269005920214
-1.73573037890912 -0.143983517975571 0.589074872419326
-2.89861524276888 0.263268209402782 -1.76201592920463
0.785780385250815 5.09918543522268 -1.64128377019029
-0.380463471254394 0.710295090990619 -1.03078446737241
0.633859504051969 -0.778497169935851 1.14439572361340
-8.431528616362134E-003 -2.05856313236165 -0.997415544241943
0.782043782026212 -5.933993521635979E-002 -0.798766162775888
0.480627996455147 0.257923421387919 -0.159389760515630
-1.97369671674417 0.766328467967125 -1.08213096363384
-0.344040676956952 1.13075869827980 -1.39949455585720
-0.691276090369023 2.22206000813204 -2.42734856563817
-0.119406332273709 2.317731081312254E-002 -1.05798005402334
1.03499344260759 1.31524526499633 1.42794094718801
1.12339801340457 9.859441656710198E-004 -1.12669130724216
1.50612554076624 -0.539391784335092 -0.672619050993903
1.16955378808663 0.640192775682162 0.465805071298348
0.493245063589483 0.816826736750338 0.218346192041218
1.08269964091470 0.850243660452842 1.52861472992120
0.291446177162142 -2.47328792060834 -0.873339299477582
7.334293362573432E-002 9.952194672777141E-002 3.552324486917878E-002
0.992548782885068 1.21034786360254 0.553145597440887
-0.462976169415111 0.245144740811411 -0.263916798131125
-1.15499456898422 0.306363695943448 -0.790690768575532
-0.158127471187286 -0.907866122890623 -1.06077160655084
0.519918423421404 -1.55291642230811 -1.54240185645131
-0.396497257122736 2.94094094088142 5.034224239833566E-002
1.26706338855861 1.03536176642294 0.759167875920757
3.880673847609638E-003 0.179388303556805 0.874724090052745
0.354113323776622 0.229282851863480 -3.773612723579230E-002
-0.515776290427222 -0.616847293840460 -0.133265706591919
-1.17287505356661 0.289037692666688 0.300865991227515
0.807311161897927 -0.108803180549346 0.481507431943951
-1.30497240368721 0.548416153027217 1.62136125092868
-0.192545030733604 0.244076615300225 1.81207111059200
-0.656997490826161 0.662715522373772 -0.113881067971705
1.31193048013455 0.125677211602793 0.984838249848540
1.38177194345243 -3.15825113383208 -2.48703385039512
-3.00427591384909 2.16559277593010 1.61108575937768
-0.165493662041430 -0.465155831656241 0.476385865353210
0.361087841758406 -0.220401777963847 -0.589875681176209
0.328587488182614 -0.360911170363194 -0.293455580619395
0.742836623500166 -4.997832979231900E-002 -0.959040975661638
0.312597774527455 2.57899944759208 8.610924757626493E-004
1.13621230545912 2.025337022193430E-002 2.734383293222351E-002
0.120759614162104 -2.53322521648476 9.127886351486082E-002
0.909485999983840 -0.211726280446309 -0.767489866202886
-4.686751355179238E-002 0.828204486878984 -0.293117007318341
0.534728691371802 -0.581235158322827 -0.435514058206390
-0.510848589718656 -2.636375922612273E-002 -9.917803103387261E-002
-0.384896678434883 0.302695042478372 -0.443584677933643
0.176608795866353 1.386030133263627E-002 -9.966919149921565E-002
-1.16938887432932 0.809582975524466 1.51991732052980
-6.862651760023449E-003 -0.162804690854475 -0.353911770430159
2.01640637692618 -0.524117888842291 -1.16570088670651
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.0993405515849 -26.7012455573366 -5.44367906163066
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.91419221397066 21.1305440374837 -4.12659699925920
**************************************************
Configuration num. 172
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.687760770839668E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2544366530497 0.281626484695585 -0.215702468869893
-0.474501991026387 9.79202458245363 -0.342123112271798
0.335585647831050 0.546397397873657 13.4553971535008
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.86433217233816 0.488754624889246 1.04700742687262
2.42765996917748 0.585689161916101 6.20032238989928
3.99490359154655 2.96086289714123 2.66837310190158
1.57397984401170 2.90853820909302 4.50097601876864
4.97750456262767 0.722543661822556 8.02124352128574
2.59953560578621 0.837289346717483 12.7736686968272
4.10068296274461 3.26150452997310 9.52983231861566
1.71091795516960 3.15629836093813 11.1903588394978
4.55180984300439 5.22521314328624 0.801583236521446
2.09377817654533 5.62710709742937 5.99878969707881
3.96445022617481 7.85320277871656 2.22348431532192
1.54527176218780 7.93592539334309 4.12442590782854
4.59076398019341 5.55306803209662 7.68371269283134
2.16241509139143 5.76576149549697 12.6582390482315
3.95600590976062 8.13542342496365 9.32254195300990
1.42995932718777 8.21445353230545 11.0473743076914
9.92799389602965 0.642349585154076 0.955158482613586
7.47188118614374 0.777323093285203 6.11989569386714
9.17446785756420 3.13246097513352 2.51346959007051
6.77121476210854 3.09911546884831 4.29212396742707
9.98119703409447 0.871121486494150 7.73330896472163
7.66701248833251 1.21802946754985 12.8693731124606
9.38730800038473 3.44577765524048 9.28000624185440
6.95687030838647 3.41013040741647 10.9639357051767
9.64594894575443 5.46439073289162 0.702695978821562
7.25906555899685 5.62097006245704 5.89555871661828
9.04406220240397 7.96208287534502 2.47605607083130
6.53876002425910 7.98014584095493 4.10735921715522
9.70932263793241 5.86443675056751 7.47915640080690
7.43235539928646 5.87012232963105 12.5252164009401
8.94917248487418 8.28357728985069 9.25039082766142
6.59627424051323 8.24965569817242 11.0792978587696
4.19356796007843 4.51438743928058 2.20916643985815
2.41340059627954 2.12773303783568 5.70788131232841
4.43612668234545 2.07894596323883 1.34404043353983
1.56241937079733 4.48974772186984 4.93099892548559
2.37469234506561 2.80684609262490 2.96880598230276
0.768811887122244 9.71344813605924 0.256243931551881
3.73018024487539 5.32608170588984 13.1171901034885
4.36935597399593 4.83597238119260 9.20950437088720
2.53555090044301 2.41372498877822 12.3636959970369
4.56797784011251 2.31873378706115 8.25223102400523
1.69712411694283 4.93514758544856 11.3400397662807
2.54519201784934 2.93807339033859 9.86246754982543
1.25483697201630 0.380690510487482 7.33851592518807
3.57481193926619 5.18335622271765 6.46019007881329
4.09520360149636 9.50150561852727 2.12492589638012
2.39654296810241 7.02017683020533 5.28383310587530
4.43465669011973 6.85727798143763 0.811927002944735
1.64478611189010 9.48273015792309 4.50193700604231
2.26168402067486 7.61549213226468 2.62722851583443
0.918455019852208 4.90890735488166 0.534399894449490
3.58163997481880 10.2279542394685 13.0110282096483
4.24058044894838 9.63467050507840 8.94763051397811
2.06685367398023 7.33386219357186 12.3513139883530
4.22184890527610 7.14674107845466 8.08267238052560
1.69929939570421 9.81475865481163 11.0472304244367
2.33074288141625 7.82083819205995 9.60408881046686
0.999241015810526 5.85225612475153 7.25371201307544
3.37765194354260 9.93289342691732 6.51053852463091
9.42049973871367 4.76059338883680 2.15252427241475
7.33444367893553 2.24951335153934 5.51000065740824
9.66132771656688 2.20227245028165 1.36347980398402
6.82466885537561 4.65276129571046 4.57507600653264
7.57697765148949 2.79245420329012 2.83588322954589
6.42799524357627 0.538282125019088 0.837660484797641
8.81678772578060 5.55767199311464 13.0241160924328
9.54806194296538 4.86517742888772 8.66926892972888
7.64763697945491 2.78888477174165 12.3496613460463
10.0003668356983 2.49740992259984 8.11072738855058
7.27391446398713 5.08778820296150 11.0786986347965
7.74360403856681 3.06052600182764 9.54019343307231
6.45534539415759 0.753877120499480 7.40566167744863
8.70933233151077 5.19182655412523 6.37581605045362
9.22062928904382 9.53480456804740 1.95841349509925
7.32664346580427 7.14265683924176 5.40260574737228
9.43246957112141 7.04529410434372 1.14128827864391
6.43813676004579 9.55746726515628 4.66181529702466
7.48963366070370 7.78126536130125 2.84068191253795
6.02045754233897 4.84198597783015 0.151035860798025
8.30840452526334 10.0109230471388 -0.454924802941966
9.25174923792027 9.82439736905102 8.77610713481694
7.48586538860953 7.50736586270335 12.2800447076329
9.21967583160822 7.35630787880826 7.95322681200010
6.76771944632361 9.90742690550154 11.3813022245630
7.40837851375343 8.03592032730963 9.70355750052333
6.15113898297972 5.37940348120056 7.07307242537597
8.42560398819378 10.1183100191213 6.21865337663089
5.00032162091702 2.59358805799802 4.14512073233489
5.18179855928529 2.79983521138038 10.9287660631919
4.96404759695450 7.14254360778857 3.68835633071005
4.86357133119244 7.73712483948800 10.9408180110631
10.1647662874135 2.52513711936049 4.04966672506055
10.2465116666884 3.07657740029078 10.9532643376925
-0.137252528540759 7.22973092434288 4.15785322677681
9.97479554424870 7.85124309370349 10.6876742269194
10.0706954287419 1.42373391511879 3.98888185683221
4.67659662808219 2.88716354269468 5.16371232384731
9.88776237773001 2.05117549606461 11.2578033511469
4.80495210305028 3.14656756787227 11.9456560804949
-7.981472316883693E-002 6.06339217878113 4.24295128105979
4.28076720453965 7.20993239817912 4.57978531331634
9.89702989599345 6.78124661500277 10.6146836843403
4.29067647995295 8.30592229735882 11.7328846779112
5.11695678481209 1.47342241677947 4.28372014571171
9.58402656688788 2.85401135444200 4.86697692768393
5.06505219440196 1.70221079462102 10.9642957964536
9.81661306271846 3.93505203800955 11.4786738297210
5.22472863575136 6.21775501213748 3.18575396608670
9.63540713927187 7.96225084614901 4.78085069915613
4.65552431285787 6.63587811547169 11.0737491215621
9.52902566267049 8.05037693972882 11.7087507749547
==================================================
Total energy (eV)
--------------------------------------------------
-810.935041950532
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.55409506578985 1.75316220707156 0.732258908438871
-0.195055617814523 -0.463256461271883 0.717493393112025
-0.815954268457421 -0.481025272327429 1.718879332633392E-002
1.54858576078744 -6.161050871860016E-002 -1.51084671532016
-1.94746275683375 2.01824746305904 -3.43363698630520
-1.09464740879489 0.261117787187974 1.32479995626130
1.01724724132983 -0.757154656761612 -0.269184378873828
0.118073838444616 3.10835959596639 0.628892687307747
-1.26792095350179 -0.216936694106751 -2.27420546039700
-1.13994060513258 -0.560470103080807 0.341382704333370
-1.55762800476641 -1.82158403201787 0.852311720785647
1.25699800099773 -2.65941553627122 -0.978193708295721
0.752374321251940 1.75038732277985 0.856437323076464
2.04550694149937 -0.919405787451551 0.906117540336047
-1.96346884183312 -3.05553429693324 1.95985465495798
1.70000665780486 -3.18883376956362 -2.45533787910068
1.60242690656094 -1.21588448593953 0.310534562885776
-2.86678087287156 -8.462141463547670E-002 0.150215543696031
-0.345313428043298 1.52530351443355 3.05642563484341
-1.13880698516020 -0.883112326526286 -2.98165869075038
1.42311226975194 0.324962259427652 -0.283496310213178
-0.977035883086437 -0.432613944858392 0.174508613089412
-1.14431850757038 -3.07876785588966 1.55902381833003
1.728849999254143E-003 0.727816479980113 -0.868294871379525
-1.47049211298027 1.41364368841460 0.951429065694539
-2.05271489187140 -0.720481638487325 -1.39954780343942
1.64745310775329 -0.199205498770010 -1.44527301892634
-0.120753330889176 -0.265267669449319 2.28285664724302
0.405982946797769 2.01622310858083 -0.908931245616199
-3.27100892069864 1.63279843157726 -2.17114202186962
-9.336201193257246E-002 0.371876504955673 9.948897315878685E-002
0.780674475720112 1.18866747638659 0.848442955246385
0.735197491038925 0.790777247115834 -0.378383788236636
-0.257781509829369 0.511823350484559 -0.520587435342253
-0.140574401563111 -0.831399344991276 4.861988771437518E-002
-0.133547938000908 0.353554090544462 0.489673117850317
-0.310913022149399 -0.186841249759073 1.82473627583110
-1.81873982193955 1.34144804118560 -0.434368630956510
-0.543142083763838 0.342526841794138 8.137674525443693E-003
0.185038098226007 0.401408834339523 -2.44487901381979
0.128236254181866 -0.325416996726092 0.975614712491466
-9.270379471031355E-002 -0.371546648865294 0.387222358869673
0.376690121632538 -2.30524092388342 0.531286922815028
0.399810755418730 -0.225860039008487 -1.70519025425845
-0.770049486818124 -0.371941664737569 -8.380320302681368E-002
0.773700347848746 -0.976323935881809 1.36122675298053
0.392544478971392 -1.13815883925169 -1.20714152279996
-0.822278448637330 1.66138559531175 -1.06312599467762
-0.702880220128778 2.27796973138994 2.74418176455342
0.174006239036510 1.04421653623705 0.776478039433062
1.81455114619275 0.538487818947121 0.319371283075062
1.979257836625931E-002 -0.356415128933952 -0.972995080842262
2.36244578582889 0.495851663885249 0.711458397562198
0.707599765479081 1.37259712688471 0.854331860997553
-0.259536747119548 2.06848294173210 -1.06295652048695
1.49104354675924 -1.42430166928165 -1.27564075540208
0.113754291401261 0.788767487487846 1.92742305626699
-0.288374737865564 0.647237857670614 1.89490857279656
0.644883461359601 -1.00990710163930 -1.30616751793218
0.964554718326579 0.726941292795071 0.620747215812415
-0.642476029533943 -2.39292456201990 0.375426397029906
1.32552407980877 0.114142270756935 0.988554557391316
1.24532780571802 -1.76245714309559 -2.91151192243474
0.945804268514053 2.44538656722946 1.62182629925365
0.317844267489955 0.555561843015230 0.872426254929494
1.29210205343188 -0.513884464079562 -2.33617003128500
6.80977700894905 -0.995076574443270 3.13066266209890
0.523519451432731 1.14916658131867 1.71413352100375
-0.319445242529317 -1.18298267224047 -0.269113469480432
-0.675983100158566 -1.93302935921365 -0.874292747297178
-1.04824745929903 -1.20168609306241 0.496877121671721
1.05529272873813 0.154569227606285 0.483736026404832
0.372566557988749 -0.580603123545410 0.259673374060792
1.39949613262117 -1.597694909999703E-002 1.349272720853931E-002
0.297086235113446 -0.188245528865218 0.292851516677833
-1.07200026705114 1.39167824252357 -1.18480777359354
-0.298943654378306 -4.807158992386733E-002 -0.230456136708950
-0.140655386725541 -1.71055338441419 -1.23155689287990
-0.144069826315700 0.150056159749016 -0.734822451173280
-1.48257878902456 -0.121090915912575 1.07585925958920
1.47005738604377 6.994039510674835E-002 -0.211920724456105
-7.709854494039449E-002 0.561089733816489 -0.629500307119289
-1.50278565776103 -0.314379287343215 -0.356465546635361
-3.007012942538184E-002 -0.726951784066043 -0.508618467584562
-0.601844348701649 0.202596638087700 0.485060192053906
-0.367729350966305 4.408306228764340E-002 -0.993227183346494
-1.49129471398375 5.880431783838923E-002 0.956512869245741
2.93713536156451 0.528032234336460 1.60633280488337
0.977435785748061 -1.41918546956562 0.765095524460596
0.286239185844696 0.605442158347457 1.50418826591097
-0.667998695537581 2.28207337427149 -0.532356173633057
-1.18386461883910 -6.182161932763956E-002 -0.153326642472369
-0.503002895144603 0.252741047562009 -1.64308781147714
-1.93768697529409 -0.406611069889535 -1.60789340025246
-8.205340137853717E-002 -1.15108395834160 -1.52410942939633
-3.405714413892798E-002 1.21165104866752 0.988965427663609
0.269216606607276 0.290967426152731 1.427599960108255E-002
-0.539316337993860 0.306477996480672 -0.474142200312828
0.349237793597714 1.09347263842568 -9.813555407858844E-002
7.662105397009908E-002 -9.913791760794079E-002 -1.00128956811470
-0.227726889684085 1.95911491162885 -0.144394855638226
0.508024983178191 -0.889315824721599 -0.748465835272259
0.690764065235234 -1.02826660988416 0.105848032429289
0.485930175063461 -0.622024629550375 -0.468475799022245
-0.393858406828576 0.668258318054766 -0.459187807268008
-0.746689383489917 0.393798410393877 1.50141915096768
0.580296178787637 7.707656472854261E-004 9.080989796686458E-002
-0.271601119677267 -0.345524207852318 0.898240269835582
-2.011790647928650E-002 -0.840768319181926 0.997058596098238
-0.562460367806897 0.130658514523695 1.15483697603283
0.398724343923638 0.842265813451682 0.121925038902005
-2.487838358619072E-003 0.224730300580712 -1.01062055134620
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.1265402846689 -31.1245750017162 -42.8184751027406
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.2607331682320 -10.0490398790830 7.17649539189466
**************************************************
Configuration num. 173
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.687760770839668E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2474943446691 0.281466471157458 -0.236285107863681
-0.473127158439259 9.76751799567598 -0.334296634363946
0.335501332987006 0.546260117236999 13.4520165270649
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.77872333335333 0.549499130292273 1.02974739111111
2.48274199881140 0.696751725089102 6.23020062815782
3.99620998161934 2.94611923273480 2.63443743847750
1.66368528532477 2.94062594813771 4.49511629154122
4.91710217093226 0.805612200240633 7.99851931836445
2.58659357095267 0.910596264341055 12.8826590626867
4.12206207872965 3.27545422992278 9.54844988129353
1.70481867872537 3.27609484763472 11.1392507410892
4.51422329688268 5.25468961092729 0.695682414179282
2.11206417325979 5.63108003993601 6.03261846814400
3.92146245782413 7.83362062245244 2.21159901291168
1.60948368633570 7.82600041167042 4.07452921451341
4.62245663770270 5.59057014107743 7.75959888902314
2.26189287890856 5.76805662131066 12.6783739808121
3.97260120044622 8.05931715475159 9.35561981746389
1.51292589582469 8.07904386111467 10.8342127159981
9.89649651767147 0.544371722532010 0.964151792845829
7.44617219983552 0.731909069057537 6.09768736848064
9.14276952941119 3.12667830025332 2.62558177886700
6.73893312865170 3.08299755126769 4.23087878831970
10.0836938799811 0.869676867564323 7.70618660252726
7.63787859657618 1.23844366822814 12.9223480494160
9.34226371251023 3.39976841717605 9.30996340057475
6.87888982752351 3.40556688274329 10.8055964462834
9.64853821966180 5.50642677937815 0.803340864460958
7.09158156352889 5.69024671453354 5.93498965901036
9.10075517753197 7.98443751539130 2.37500261199319
6.49663428105233 7.95232366269348 4.20922326741072
9.72406186628771 5.90945999037848 7.44617369284926
7.39058541915445 5.94486144282407 12.3666256918531
8.90451994552127 8.25698666545574 9.19154404524606
6.46489676210688 8.34484693190167 11.0292669522920
4.31029674206622 4.54441325932815 2.13598376341855
2.43228755523523 2.25068342948016 5.77419359533151
4.46556392059735 2.10779126344233 1.32624994821257
1.60560009740335 4.56830261526848 4.95470320168132
2.34697369509496 2.67651041396198 2.98503789268020
1.10719521533518 5.831545997084512E-002 0.606576406420844
3.66939674302123 5.31270760595509 13.0535511011397
4.41862219277538 4.85665906855651 9.21944801292632
2.61410528700356 2.50979059223625 12.4016322801892
4.59834695473042 2.40110769266472 8.22189336374690
1.64752827141786 4.82581038689594 11.4649373476627
2.52011917200857 2.99766618549999 9.77585097111551
1.33558983763994 0.381493529229358 7.32700557056829
3.54422018918198 5.12074525628648 6.65521848134473
4.23142327053504 9.47119173359966 2.12387807843060
2.27717100517084 7.06848012449086 5.31897478156537
4.39543699991199 6.90654652181700 0.884458217904186
1.68224006377459 9.42600309104278 4.60944647579440
2.39572734778601 7.62505723251214 2.61611750840087
0.979748407271441 4.92929299171027 0.585746151167825
3.76564088586100 10.2483570991721 12.9436201087137
4.40772956678865 9.64893514730116 9.04138961614947
2.13923507568541 7.36895208551906 12.2611746100822
4.26976019356059 7.06017109206372 7.98805036038739
1.61377535139465 9.83931578713103 11.1784576001423
2.37202390649488 7.83983344208230 9.48602314072180
1.00044658210315 5.76632290088137 7.14697056767688
3.46812627232068 9.99685872009782 6.53675777330935
9.52100483106494 4.65555899572032 2.21662993153373
7.40691767725355 2.33562920061393 5.49561173427804
9.66728592764480 2.12641534312110 1.36552397098533
6.75098701628747 4.78012192963286 4.64976525705502
7.54205110134745 2.85244429568621 2.86672528506708
6.45338476555719 0.623587926843458 0.870412585555931
8.58241824007379 5.08351109684033 -0.363877689802646
9.52066063111594 4.93389111328738 8.78293420005067
7.51729137687902 2.73709036017280 12.1995941883043
9.95918604448209 2.47820132008987 8.09341202545867
7.20899768108154 4.99467836755985 11.1074316668791
7.69828306422418 3.18491400683356 9.44571617356116
6.54151734716566 0.605753656332234 7.49517468863963
8.66145792099285 5.24059286221637 6.46767134717513
9.15335787891155 9.50403657160708 1.93540168693020
7.35365150415964 7.24415609446761 5.44552019115230
9.34392746427938 7.06499942737562 1.06027304147994
6.42235352151808 9.50620792285756 4.65910149106549
7.50118748477591 7.78077051005398 2.92665805071078
5.95458482978258 4.85916790484259 0.119729976826409
8.68893988336108 10.5027792251012 12.8821691170500
9.10635520432593 9.85419607359086 8.71950687408752
7.36023814726756 7.49831578068957 12.0485485688143
9.35887047344491 7.40993234795391 7.93848639244087
6.64709666805770 9.95074862213406 11.4618840273454
7.27034688000996 8.00311701585648 9.63861073931237
6.14041688138906 5.46629828376594 7.24814026898415
8.55155478839099 9.95576523617122 6.23280752460855
5.03545305819857 2.62095054693148 4.12380745609570
5.19369372221287 2.80861288202559 10.9370387298535
4.95317144230351 7.17108124809096 3.68254538684425
4.83592631338262 7.78275788444539 11.0600078569055
10.0927096504172 2.64739112999844 4.07338818016650
10.1564184723051 3.21039094332561 10.9541123745660
-9.639704911184561E-002 7.25206925353807 4.03754787802232
10.0043428748409 7.90419663608191 10.6555510619021
10.2549216949407 1.54300229893898 3.89728535348161
4.47608472297285 3.00075215486658 4.97296131812664
9.99789716736542 2.17215318057781 11.2959112439240
4.84821996933225 3.33793546871572 11.9435365945102
-1.646538812313124E-002 6.12609045063905 3.74368013400349
4.24202221738013 7.01198971935221 4.48952949620247
10.1549856697779 6.87863430388395 10.9474110431875
4.17320708717439 8.41017063306640 11.7059253628212
4.92227278897029 1.47604374271752 4.27391088110205
9.64940001344614 2.62171593344225 5.05240376491460
5.31025693989245 1.67526694408534 10.9007043675099
9.77716284267192 4.04389009726836 11.6474111171074
5.46571596888397 6.28808398005617 3.28455084539683
9.54535202302611 7.55078932661164 4.67503943413640
4.64980505118945 6.75595551047395 11.3483841528475
9.48188190281604 8.29979885082462 11.6070403147419
==================================================
Total energy (eV)
--------------------------------------------------
-810.599182526141
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.69575461139174 0.346632559764406 1.74116305056526
-0.204413644469103 -2.63570861523297 -0.702504328111464
-0.422557352487658 1.57611694207246 -7.099838686698301E-002
-2.14113244488649 1.42769975985646 -0.647046651822707
3.09871875691045 -9.309211834135746E-002 7.740645967861781E-002
-0.423618816908586 -0.128492236992613 -1.59977949833041
0.332518349884239 -0.183748893303553 -0.554144557806591
-0.121670359593683 -2.06285372956904 1.61910230337824
-0.626649764254539 0.603540293546414 -4.722843564620275E-002
1.24204634141409 -0.436532553657087 -2.449421694453376E-002
3.11915581526874 -0.507780193272229 0.947832418302480
-0.280852478587331 2.20911720880924 0.458396513343927
0.193070606761833 -2.46623446272144 0.138777928119719
-4.96700078731880 0.983752366487652 3.287876490518442E-002
1.77742132028919 -0.170627469115697 -1.12276354546427
-0.578036566501945 2.97933463720028 2.94108699359638
-1.17720482916076 3.05247781191693 -1.66153827681013
1.58555673068368 1.07022027132268 2.35906777910412
1.00199220078628 -1.28337636600093 -1.54209038354952
-0.120417079928921 2.52789929758997 1.37416874656059
-1.42242793464645 -0.269625627679542 -0.443618929203909
2.689902715671962E-002 0.615955344737172 -0.888006892563076
-0.224599130468043 0.645704512844152 -0.818260351322039
1.14598660264960 0.231474566739814 1.88220531010226
0.691776054624863 -1.32301693904894 -0.724564198105335
2.82610562576857 -0.359374795127384 0.829148514100273
-2.67254151488302 -1.30118083577634 1.97181238352697
1.18571286974465 7.316613260759874E-002 -0.814698754777253
-8.921028038978304E-002 -0.880229995115646 1.94076113291772
1.40397827245919 -1.88164324468901 3.58906607851171
-1.45247754460240 1.38572698678921 1.56880033425527
2.69100099146300 2.47545085561545 -0.872352329128130
-0.841586552833773 -1.19318866793121 0.464558204039770
0.217957532686295 -0.399400879423821 -0.349065446891112
-1.08989216885222 -7.323865954628674E-002 -7.092770120595614E-002
0.235208336228539 -2.01237760660536 -1.56332576819482
1.59965999985225 0.640278941678144 0.856244955263841
2.80280596881411 -3.234868506155809E-002 -0.905927879306753
4.49569778271209 -0.497700176739341 1.38111669220823
-6.154990752090182E-002 -0.394116812545403 -0.538321304971101
-1.05564313097036 -0.671269478547923 -0.215963190399494
-0.138667374163609 -0.577773888861637 0.377380981753012
1.23538660625781 2.80823765642146 0.730747274936222
0.421911553091037 -1.180068034479823E-002 -0.640771774724685
-0.419160068573935 5.026921281015086E-002 0.835185726581063
-0.552747717030418 -0.601432519912754 -0.746762472429224
-0.859079473739312 -0.811270871406878 -1.41756765195745
1.29756042531514 -0.522056293469722 0.501334146530787
-0.701184534695586 0.309527427390194 0.599114967988970
0.530499513061908 0.528343163857793 -8.822347085395583E-002
-2.15348752866489 -8.147648142238549E-002 0.926438644687752
-0.710665270340283 0.789403093175642 -0.751729870649818
-2.52369665623926 0.380629840468554 -0.315502290785256
-0.763817655946146 -0.416028271110574 -0.563477804680939
-2.980298593531598E-002 -0.451152507172258 -1.23496097376032
-0.566856731702744 5.77297650793373 2.67863686747621
1.04421570469831 -1.74536620706875 0.820981040285987
-0.722476613265141 -0.100560590970630 0.281173104313084
-1.12073332876362 -0.263438224629935 1.26588266702189
-1.33797100732011 0.278604066845420 -1.02432586034692
-0.608955756247284 0.598595313555291 -0.766252255227120
0.561986267520943 -2.33783126331819 1.39098924639469
-0.483717850610897 0.612221643831111 0.551447255216886
-9.794825142114498E-002 -1.91353040821502 -0.551417689148871
0.512150609296363 0.357558241519599 -0.779024231832094
-0.985638293474696 -0.481798866319423 -1.29597185131817
-1.04601847740413 -1.219279436058821E-002 -0.587514672000284
1.07098451102080 0.742013773396568 -0.152983824417906
0.494824956565461 -1.32116565457192 0.451216245162314
-0.204829149271409 -1.01755143004384 -0.268220027923919
-0.633360459250486 0.368674574182500 -0.634967298005559
0.566912964004131 -0.998819563862709 -0.632413462736376
-1.34332584980741 0.714521430087016 -0.595091195577787
-1.79361207554051 0.393613660769448 -1.72546430756415
0.260156112834085 0.141274496122993 1.14552563604692
-1.43411678264576 -0.888396625431328 0.506861616833904
0.273815848410544 0.561919603538357 0.200026129213390
-0.580990267485417 0.332528806803882 -0.800063846751836
1.18959392772485 0.120879269158535 -0.954883106880334
1.22082478021713 0.870698891026206 -1.54142994091782
0.331794942650060 0.312646069603379 0.399460258313248
0.731576416031755 -0.734133905472003 0.669888572424761
0.496217725085761 -0.513317920630594 1.88158693695540
-2.662070433190254E-002 -0.767570603453910 -1.28911242196612
-0.756894196253103 -1.21767036242031 -0.584608064281891
1.21262634437484 0.798345211862205 -1.14094981456534
0.571100012549615 -0.233880930350320 -0.918305309505470
-1.16995095273711 2.45152620416208 -0.543947154514812
-2.05845263377426 -2.30826902336568 -0.463978923714408
-1.06274566811124 0.309978782859421 0.906887986458342
-0.100786590428073 0.848982686899273 -0.893893250131298
-3.73555877648470 0.114039260867211 -1.65976110521816
2.59309777361394 -1.40921546659148 0.506617893136564
-3.669563017512069E-003 -0.123261891139708 -5.683086918204627E-002
0.258139654434454 -2.05015456722394 -2.64498366542773
-0.934352842619495 0.961620143349501 0.592975771957698
-0.155634473298258 0.490462638217914 -1.915463134743732E-002
3.830961422792412E-002 0.456073487626385 0.500286338614865
-0.283093681689871 0.329779012089755 0.215659601346597
0.492201298228630 -1.57292381876506 -1.70088736489157
5.933369071605694E-002 1.24434745008888 0.729003053098993
0.103595402785185 -0.521147006130314 0.258141656916987
-0.562299551378864 -1.21445165360686 -0.424445170852345
0.612089298890541 -0.259134531680462 -0.161656543824162
0.381786775980922 1.30317016680242 -0.316488468013349
-0.505844406684928 0.578657263867846 0.581813093361696
-0.387450591774616 1.09937001460440 0.736490871817629
0.221973504022674 -1.44564124306382 -0.603168780099467
-0.618545453682134 -0.640783556192594 0.299881725159873
-0.290515285924348 0.385772371112070 1.13757644397484
0.251431358368691 -0.457627616988285 6.745334424994152E-002
1.06693373768988 3.738258513916443E-002 -1.23346272883383
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.0404840826408 -36.1600443463847 -28.7594620118104
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.73760342140862 2.22604440813431 9.77958882006027
**************************************************
Configuration num. 174
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.687760770839668E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2333102206265 0.277383080440564 -0.253473162449413
-0.471550533922505 9.73910475182783 -0.325869091954457
0.335089557325469 0.545589667974862 13.4355062707415
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.86621682413564 0.601680003564450 1.07847691060223
2.43670649930862 0.719177913224163 6.21108351921020
4.02424351175852 3.02813427354307 2.62093456564842
1.57629473833538 3.04431617441364 4.55274588895892
4.98543455853615 0.832200206703753 7.91794766233980
2.66627505387492 0.942996991985983 12.7636998724771
4.13566866835590 3.22768707809213 9.54042276623717
1.70973693983065 3.22775027578019 11.0887619876891
4.47451952034212 5.35489105155228 0.578323392645440
2.13746917397807 5.54791736364548 6.05500946592236
3.99387351705605 7.73460825324295 2.22632431847312
1.60088749690445 7.93309208845805 4.11332594022159
4.66324791244539 5.65158250750604 7.77478012606097
2.15164014060572 5.83693525980396 12.6391173445230
3.98762512127823 8.18085304697300 9.28219723268000
1.54538665323035 8.11850188840370 10.7790046940188
9.86725193731547 0.590429418302537 0.859084579111581
7.47337368891871 0.674393639913994 6.19794183001256
9.24919616917908 3.07982722433256 2.59949640729396
6.63768845590976 3.10377598062811 4.26296469355794
10.0394980102501 0.790001569953180 7.72070878548825
7.60610767575765 1.22764571235073 12.7932572677186
9.32098158897681 3.39776162383196 9.22472810442427
6.84860932073003 3.36385172559718 10.7792242174650
9.67623468858637 5.46653229233962 0.773118511258596
7.17909089757655 5.73223812081825 5.96329652944960
9.04616501635192 7.93259583913873 2.38864922412855
6.59086571561794 7.92042290405394 4.12704158486678
9.73425780572335 5.87548122961076 7.52415396063407
7.37814734763593 5.82682086093295 12.4322394490424
8.87417672765409 8.30658238556293 9.15842383608784
6.50250001837049 8.47619844803897 10.8424105430391
4.39770544792544 4.48464490359677 2.06343020226617
2.48155251773824 2.18341126405134 5.66089638880026
4.37298440879681 2.09499192897421 1.24304878884445
1.53772517926162 4.55567625763288 4.97809076193769
2.53336087494460 2.58309000430418 3.20667082656887
1.23768586045319 0.146525325787884 0.581055226175535
3.69466419455601 5.30520565331391 13.0558192480716
4.34632735825745 4.81410938005016 9.10906763044717
2.46537181349912 2.53204846500093 12.3170065438857
4.74294714577480 2.42091044147266 8.27051935499050
1.62049803028275 4.89341146211098 11.4856465379699
2.53180409437015 3.00860797669334 9.69310706712002
1.35486005300120 0.456191765424812 7.42992584498744
3.56438944613017 5.05723693301750 6.69879323380509
4.11820403769537 9.35147149606703 2.03792539773459
2.30696236674191 7.03422937367168 5.35098508313015
4.22994362562039 6.87221763090444 0.851319646836254
1.79830726740362 9.46761994932281 4.61210586120433
2.34424199179315 7.54210692350484 2.69097403861326
0.998603138629018 5.00352613291578 0.580321202002903
3.70759196484791 10.3047885299963 12.9558038113180
4.39228380739978 9.66626911697364 8.91014758313927
2.26105032806774 7.37333919887540 12.0125841322922
4.36947074435710 7.25092231028796 7.97711316451051
1.68791873548649 9.63976063305588 11.3365505062399
2.35320327560781 7.93619835950110 9.34277631899990
0.999805249227818 5.63790767315826 7.20722784169981
3.84251075784714 0.425922870486634 6.81330366793334
9.44251184816718 4.70466611232718 2.16896492596360
7.39840060185264 2.18212322804742 5.54912294381723
9.52931051019075 2.16672267090960 1.26541582839754
6.81780092108984 4.73531645073987 4.68924079558120
7.52338837754679 2.92471240768855 2.88273271220070
6.47792188649147 0.640836999423936 0.726965163609505
8.93129801403196 5.56519864369274 13.0272382382040
9.63855840623076 4.95800314885365 8.77885855184056
7.63465819610281 2.57892211584859 12.0372391670833
9.90104844858208 2.37973916107428 8.12684438232908
7.05225941065492 5.00434774072481 11.0609246253417
7.64206478043074 3.15463224398135 9.33520079160189
6.46003842041048 0.632563278207792 7.46349313621883
8.62337180048962 5.39094080403208 6.40977255917820
9.14935111902195 9.53393366824262 1.96998486532062
7.23925563683039 7.31930070498123 5.52192714592949
9.33632954208572 7.08038236186491 0.982524659933091
6.45331816382991 9.50287610070155 4.65294001905692
7.56287970151805 7.79008331133898 2.84334359031351
5.99828396508707 5.10258093789034 0.154713698486571
9.16165586470602 0.811890630771376 13.1378264998889
9.03219238905435 9.85328096014026 8.79707019987188
7.22491901656827 7.45104454697905 11.9592306663532
9.54594577993180 7.43308449888296 7.90802364226262
6.37333614049619 9.88090818521454 11.5260914215158
7.33633535488744 8.04727556288793 9.43701988792709
6.17954098818862 5.56697936271045 7.20999568722670
8.59533184323899 10.1357304204784 6.12782628067863
4.89922809780890 2.46792321273570 4.15424672764784
5.14188579244350 2.84384231002361 11.0272301001095
4.96789882229104 7.13374983782143 3.68613202796406
4.76801961987646 7.90385003217861 10.8835327273855
10.1369462642881 2.70077389884774 4.20932175136036
10.1569388227438 3.16639744084110 10.8856267700404
-7.846315988006351E-002 7.21737829489261 3.94781787346996
10.0244371687373 7.86425308456333 10.5129545315142
10.1942017214254 1.54790705903315 4.28133744731692
4.42820411460356 2.91515207205783 5.03361455700308
9.93469668852830 2.12927181548011 11.3274510664703
4.66500093219743 3.37123180559983 11.8946044278852
2.408711687309883E-002 6.07831965351540 3.74699587891647
4.29376520156233 7.50651947929649 4.52057257810776
9.90884663229470 6.76117178018001 10.4111000529636
4.43753778343567 8.24069777659128 11.8161656292390
4.57973977989140 1.36379033130251 4.44650756984010
9.65927638932830 3.32996410467646 4.99797024199018
5.17695758220859 1.76351627742698 10.8813225090892
9.71152234311916 3.94297272691741 11.5614949094946
4.91918213773116 6.09973644169070 3.49291173419541
9.59032462172166 7.56742077505858 4.62242876106659
4.57406394131194 6.80106250605572 10.9775507205273
9.54772469993938 8.20128772817754 11.4061621681857
==================================================
Total energy (eV)
--------------------------------------------------
-810.344665135632
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.737055320807268 -1.53167734572392 -0.885916650276752
-1.70331988876481 -1.47686541952355 0.653226805640614
-0.548620411335363 -2.03569821376356 1.966225520184461E-002
2.59206806404820 -3.16707548486370 -1.63336188511537
-2.30947541432330 1.05553160281046 -0.280518588919686
-1.11915248820783 -8.605382111510185E-003 2.16517930496857
0.748351585579482 1.44246602460876 -0.908176721792495
-1.42728204513127 2.34270097830435 0.348750327936676
0.618794368259777 -3.13225476064854 2.28921811303410
0.625593477294612 2.54148947550435 1.31123051665545
-1.93129235579656 0.357343769345547 1.52666092368417
0.529590010910722 -1.79614083721728 0.446608223769699
-0.731746084994659 0.579936799239762 -0.748596929427066
1.67892199709236 0.532166009928851 1.999583900721569E-002
-1.47447138059488 -1.33146490569292 2.123713201512433E-002
-0.656440631719646 0.242211426432529 -0.790138032124506
2.52794897984936 0.681367089500091 1.51860293452158
-0.282866342589999 1.71701226767667 -1.94021415866759
-2.54522145710710 0.341665506976113 9.603565311333556E-002
1.88762053072186 -1.19738931309873 1.85232053850544
0.336790534375223 1.56993549928237 -0.220020521027370
1.35194038759605 -1.97290357098814 0.443086088585463
-0.681127410041122 -6.039417470326392E-002 0.937646354974165
1.46811913082534 1.10432088026484 0.401776151961783
-1.34232087591953 1.47722887510941 -1.00152654201063
-1.78717089266182 6.837439682062917E-002 -1.55578378284120
1.81857874837358 1.20419035651852 -2.64004239001958
-0.817954929764982 0.810351201324260 0.684047837073675
0.279389108740631 1.54318162822619 -2.09350070272296
2.30570072977442 3.20932101804771 -1.72809295621481
2.81196956068287 -1.51892360885324 -0.498942125114992
0.303099869222740 -5.14911201497968 0.601757863031271
-0.417014236727989 1.65372044339095 -0.790967399403421
-1.29826956363565 2.33099696347420 -2.462727838688250E-002
-0.656232764755033 1.54977666820629 1.77620510470167
0.120822613518914 0.356094401669210 -1.13547718793652
-1.54134761666436 1.95325823459973 -0.530574064777541
-1.31553790297649 0.437958341156015 0.359767607928150
-1.03609568220629 0.232463925622733 -1.17473122272915
0.425998196742928 -0.125696083967287 0.849015873404174
1.06216306976561 -1.69512591989593 0.779079674684380
-9.006809225238252E-002 -0.963820194469964 -0.144412965818029
0.376979200296053 -1.74049655282140 -1.47717893823822
-0.469231369980273 -0.225376695024980 0.312471878222816
-0.670606312516102 -0.629845925558166 -7.905557845458366E-002
-0.282562044253304 0.284649635066045 -0.801674096507777
0.772431751403151 0.499260229916580 -0.923236635473912
-1.899392988362069E-002 -0.397860882106933 4.174377837353446E-002
-0.345399710610105 2.57923090965230 0.760715732586207
-0.719142523591715 -0.279840031082883 -0.683010921403756
1.38099993883494 0.476213446464814 -0.201039695283994
-0.505140160003155 0.476656787616749 -0.142704125089027
0.490220701513587 0.544062203355329 0.280794604644772
-9.307824941243549E-002 1.72530457279079 5.542318627399908E-002
0.303620422988490 -2.56571369820029 2.08907137509725
0.550067035984155 -0.327576073211126 0.674204250321661
7.158076786485562E-002 1.04398094531607 -1.37075258398418
-0.707893094611633 0.320094013742240 1.00489315466322
0.627729212383272 -0.622965232144263 -0.293856249379737
3.17872166073817 -0.633611663440332 1.48001801887463
8.584274105566943E-002 -1.60536948088857 0.701918217955104
-0.656317322918275 1.36072950706544 -0.872399671362979
0.566506279310531 0.216480991898934 0.488945950058817
-0.493084102939147 -0.628214735925620 0.311228000924984
1.58735760264763 0.163656943668580 0.131171500223268
-1.76432736492607 -0.207242970898180 1.31260954235036
-0.646615345718603 -0.218230464108371 -0.262790232390601
-0.427783779873224 -1.98770684521857 1.94949148700008
-0.238466702860970 2.57761038991636 -1.55420393935772
-7.854941136030107E-002 -4.491663578534307E-002 -0.835457367117921
9.645254175766212E-002 -1.00404810898731 0.621028369942241
0.427974743403666 -0.104701857551765 0.788565918601793
2.51910996969476 -0.608786514958247 -0.872744795911510
3.33121935357262 -0.772328608509926 1.21989551248469
0.616557927177341 0.212815148992409 -1.26881413329484
-0.366906024863520 -1.09955368086609 -0.544038132301690
0.184290597077966 -0.440667703747678 0.777246032464063
-0.289218407395835 -1.40665584818518 -0.932274121347515
-2.54879892634407 -0.614455475089119 0.647240717376518
-0.772294302355759 -0.896830092167396 0.860318663042235
-0.930773486266273 -0.777470805810969 -1.19573740469737
0.861165262146141 1.40670116795487 -1.42514842719187
0.705824108162895 -0.822121030309263 0.456845952722225
-1.58316427940288 0.826719618057853 0.302528546336103
0.934731102514992 1.73514309031082 -0.403805210345570
-2.19838040166645 0.726923028677847 0.924148544015903
-0.649374840267928 -0.581771571020044 0.448314475368090
-0.134941486371236 -0.300705493478656 0.989163255989689
0.685972264790215 -0.691225778220094 0.383113763788791
-0.933463873755376 0.928592401905768 -1.30563542691677
-0.337444216579515 3.05286298075612 0.349011409742973
0.492966085881710 -2.28849423137853 -2.12372388745274
-0.449396320705505 -0.819691015405512 -1.21973364495695
-1.06113072745062 -1.16687318064413 -0.292178530220530
0.550886010939081 -1.57011478761151 0.401518873918672
-0.352603826346266 -0.452584602609582 -1.03660609518296
-0.577260208159185 1.64466327027958 0.366134241626893
-0.188881123744567 0.740686762612799 3.635013141879081E-003
0.287186753373190 1.31253778860677 -0.755451505762600
0.564036284395202 -1.01828956790790 -0.194603618572035
0.225405552040293 1.50043244231319 0.536571477768447
0.483498436963390 -0.913454634433956 -0.497323240490061
0.401220515074720 0.246757726599549 0.552254473462888
-1.07698558319806 1.25348079006699 1.15289424981341
1.37443449266648 1.74944698675102 -1.18639319516443
-0.299624758582828 -1.03259840402058 -6.326007975829911E-002
-0.299760127452524 -0.533337505020151 1.12053631078880
0.465121511738730 -0.597471803855704 -0.219663571217368
0.244572024219410 -1.68130295316316 0.520896245733015
-4.703493837568726E-002 0.118236120914732 0.460449866179678
0.928283608122133 0.305001388044844 -8.747400364681600E-002
-0.192611857453154 0.112266370626819 1.28758043907100
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.39031950878362 -6.82204945988563 -10.7944973249671
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.46870635805399 3.69009013489566 11.1859732917333
**************************************************
Configuration num. 175
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.687760770839668E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2104550693051 0.279811058543215 -0.267586187383554
-0.470470644878767 9.72038579890456 -0.318783949798969
0.334477620015823 0.544593317398450 13.4109704790963
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.80872227829087 0.560611606446420 1.04288607480697
2.32263000052770 0.656023892974145 6.16765980449457
4.01783348075604 3.00023875390179 2.69382038000578
1.68309015864473 2.98636392059538 4.49007712981715
4.98342029824436 0.910423752344208 7.76757453757915
2.57546218023561 0.920919098928020 12.8134203410966
4.12729620244846 3.20243456906602 9.47762872159519
1.67824358190365 3.29427804372997 11.1076876268091
4.44618412030524 5.22999066289276 0.686713088124706
2.15690324237371 5.59195964616103 6.17274228588614
3.91922387443864 7.72291601689035 2.28213067459542
1.69592013975820 7.82588472899931 4.19158748214845
4.59576879298362 5.71327641588807 7.77724778931395
2.18642843544554 5.81291214689984 12.6328920106776
3.95551978967866 8.22292484160023 9.20590359814709
1.55631275921408 8.12333569659832 10.8453393073079
9.87204515395306 0.617686865646752 0.930913191626092
7.45210492356023 0.788098994972272 6.11543552649789
9.23154651871239 3.07630056947557 2.54316912041145
6.72156272482884 3.13349711274691 4.29973783304996
10.0005314327898 0.870095347542219 7.64636488968595
7.68925781870205 1.21239868476329 12.6949507388574
9.20452257836324 3.36541384822189 9.18686701618804
6.83521825813004 3.37451709295782 10.7861320765667
9.68281362015956 5.50191810288191 0.705593393764908
7.19324850629105 5.75565905741745 5.94464996161663
9.06742661269232 7.94250314225831 2.35316632737691
6.49969522177714 7.85991695365041 4.18204956524636
9.83560466798759 5.85359018832787 7.53870532871511
7.43100522465135 5.89452239995413 12.4213763598147
9.01426125696382 8.32158370445694 9.11718222592823
6.52263051082555 8.31993294843636 10.8414279615759
4.42904126556035 4.60585976818356 2.16717710573359
2.39660430287736 2.18626482348970 5.68858403786196
4.22118905430859 2.13664509313889 1.33137460549827
1.59409876564142 4.55691748593369 4.95940364502282
2.44029903695646 2.69872219328021 3.10328796592316
1.19519545569436 0.186472706266299 0.644106036791321
3.69750378059165 5.42039868138755 12.9812269237562
4.33467364038776 4.86951642750989 9.17418412726117
2.51380681235826 2.45595237912142 12.2493841367404
4.87853212023119 2.46016673866501 8.27887139760922
1.65265778648749 4.85805150460209 11.3709907050731
2.55568130052503 2.93434214813428 9.73491360235023
0.909861751136802 10.0532891676708 7.13864699360006
3.56371678848480 5.04732851380624 6.66844526050262
4.12565792814828 9.36516740057933 2.09109519790604
2.36192340018879 7.03910057051024 5.46938059650767
4.21302456948781 6.97474723230519 0.857316612585149
1.74341289249471 9.48786647480403 4.38264248895582
2.35216201301085 7.52702640032474 2.65026091166413
1.00565178889414 4.99293178860045 0.566764195603893
3.26476272004738 9.74215597010739 -0.388288788264233
4.25829628934790 9.84978370614944 8.85583890606393
2.20839259020784 7.37412125620476 12.0825113769919
4.42007148188540 7.35260305425281 7.97175663034792
1.72725631043179 9.66009359940095 11.2315056348212
2.31437680567432 8.02836823151759 9.35446006111466
1.13117758910403 5.53177109943084 7.38438867232965
3.86045489070202 0.439865969221830 6.72614876866667
9.44447114373341 4.67373813861296 2.08482719308014
7.35521422548972 2.35298469839109 5.50507532440894
9.57718837584979 2.22258396395803 1.21050016350907
6.77882698678469 4.70410350404249 4.74165067889039
7.56216293777959 2.88891292152456 2.87510886147997
6.37004192439956 0.696659638982636 0.600566033767000
8.81686174444112 5.50205373726679 12.9795396028523
9.61049430982005 4.83947615032622 8.78530381639457
7.62059115222070 2.59422657046054 11.9696823784621
9.78874117372940 2.40164141667894 8.09963577369014
7.14099755572877 4.97346449808997 11.1335539038043
7.59952734775321 3.17275369104185 9.31087749938731
6.62123391502325 0.709365448708276 7.48780022067588
8.76880266954060 5.35023501404255 6.36999265103238
9.20728146743166 9.49961811016838 1.97694359041248
7.25153909196212 7.32963392003187 5.57659772978016
9.37854228200137 7.14365342139575 0.933508905752336
6.41712017116320 9.44812781703015 4.62782949573336
7.47219551498350 7.74197257476786 2.79698930848084
6.00199503173996 5.03315297715476 0.151685695145895
9.21190787519802 0.801590733420057 13.1014363980747
9.20262337236492 9.92385542265450 8.74798833726614
7.27893039204133 7.41496037770223 11.9362184995641
9.60303501483588 7.47466715789451 7.87195412924874
6.44374511498026 9.90014909860445 11.3555727171389
7.34943831502395 8.13415579997855 9.41968129506864
6.08780330675213 5.71473358890864 7.17948774391497
8.56142323802936 10.2280330514249 6.04595982452806
4.99430737205598 2.67162920535933 4.11587370282732
5.17743069679292 2.83576100358563 10.9892541199507
4.83811642613396 7.14053373403938 3.80413777962270
4.79454536703901 7.84467045949154 10.7031067621721
10.1241657690871 2.73372968558248 4.04413502904718
10.1365504498725 3.05207154647685 10.6907149934294
-4.503969690835743E-002 7.15493074284613 4.05474042021827
10.0486619158384 7.74413576923689 10.5453953461771
10.1447788603788 1.57621130830489 4.06742111164236
4.46083097185973 2.87284042627974 5.08936029828533
9.86250263309639 1.94108523003313 10.8348488997362
4.77655405705853 3.38635854813672 11.8490402860243
0.213496401665132 6.06346019950161 3.94303149142567
4.11977219307599 7.26897151414404 4.63978033258381
10.0471972145094 6.59031798243995 10.4059530416596
4.17123732305343 8.26658198040453 11.4203656411511
5.13256170819307 1.53640602878539 4.08960672967753
9.55753723286626 3.36005309845913 4.75577545127934
5.15131801363175 1.78133997235235 11.1182233426232
9.69032695091581 3.43492422625583 11.6043368923842
4.99785939112144 6.11675822529503 3.79679525670138
9.71062494877992 7.56531960480353 4.73989183749617
4.91288578510490 6.77650639745578 10.8623834189372
9.68805222401735 7.96250447757637 11.5684538343986
==================================================
Total energy (eV)
--------------------------------------------------
-811.961532168960
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.980763624064480 1.16252038349783 0.913755851316602
1.73094589209111 -1.15878246546940 -0.796957131514784
-0.582286345659994 1.50156877375615 -1.74957585595416
-2.26503884990374 0.926628673869280 -6.322306799525611E-002
0.895514802539549 -0.227726469312957 2.10314406532844
-0.478587807826632 4.359939567915128E-002 -0.128942201455977
0.947435128864913 1.95053277185061 0.966344380430410
-8.178796062885647E-002 -2.80174511521578 -1.20860457099079
2.46218139087251 3.40799522390499 0.220260621398908
-0.682194596859216 -1.48925064091830 -2.50317392484988
0.817893608936816 0.372069273718940 -4.350800575767776E-002
-1.55481922552257 0.366285693281431 -2.15523597195766
0.250651672187859 0.173693046583920 0.329769825221091
8.021096272454734E-002 0.560077812363694 -1.82858009849465
-1.26657418612349 2.60403974420199 -0.551817112519921
-0.815925701444471 -9.322932907250946E-002 -2.56116754202384
0.935813113525929 1.28505864628837 -0.696826188090836
-0.323713986093904 0.241950884971064 -2.45164220796172
-2.31329087547512 1.41603513834892 -0.623341508715590
0.221101545080852 1.24174203594682 -2.41153746590467
0.807075743939512 0.836047050588278 -0.688000297105560
-1.28176863784579 -2.08002460212337 0.678130479884157
-0.145156017251093 0.182859256808040 1.20923867782700
1.96942992559470 1.79959791062685 -0.686348332525919
-3.29705368157098 0.311235463930486 0.200320125154976
0.508192464720936 -1.46042978659755 1.16676482505199
-0.789028863948078 -1.33611124057199 1.23343167249882
0.739005445548911 1.39221785296712 -0.766595243634124
-2.82139141117465 0.457078047943042 0.241912820150198
-2.51686745074069 2.871632289676452E-002 -0.660396687700384
-1.37022600224566 0.129921080208417 1.37785700588211
9.909751711742247E-002 1.45295473957085 -0.470215786963549
-1.53413512140995 -1.94332975723076 0.669916788299705
-0.286966098724341 8.236081828352380E-002 0.831129986520555
1.10171913468202 -1.57800412630980 -2.556351389767474E-002
0.912837658846807 0.866281454796707 0.705198207852752
0.818341789355563 0.884470258720440 -0.867600563836627
-0.303538503427170 -0.169697818925293 4.161265177044719E-002
0.342953447973414 -1.08684181543829 -0.284966491288132
0.194499693610270 -0.227438970987067 -0.583994515348230
-0.323330328840008 6.526437105687681E-002 0.620994576013029
-0.491660727928906 -0.182859417450182 -1.75569358481925
0.675113908549779 2.13562870883496 1.44862358470306
-0.573523249190709 0.207693759358864 -0.150942241822376
-1.26569153418112 6.195566073874866E-002 -0.668403849262155
1.34653152913692 0.262109811104425 0.607464279979054
0.756185242294136 0.262041613233932 -0.970491063290132
-0.135019486778450 0.590595377787200 0.186229096182685
0.465032372320745 -2.09652073412482 0.315596449512030
-0.104342650213399 -0.127307039066758 2.34341173086999
-1.16957184544082 -1.484584553791743E-002 1.96916642654967
-7.491280158798334E-002 0.130063546422434 -0.602921838119594
0.461144705884004 -8.323699280103347E-002 -0.384580633773836
-0.300180642321483 -1.67590679857863 0.262064377752867
0.782599806088371 -2.49683353303563 2.04670755965147
-8.238799361499240E-002 -2.07155287930448 -1.47624677989091
-5.704982166943508E-002 1.96234211753642 0.913649138044741
-0.175561833891103 -0.460317740488848 1.21126432068420
1.19557080787933 -5.948868004320205E-002 -0.228707333980351
0.290308759497066 -0.251597565096261 -0.653579245360245
-1.508437823079549E-002 -0.203806440102468 -9.015255623455275E-002
0.909952048286288 -2.68346519653383 2.27718149554314
0.284495093665275 -1.03031602143557 -3.904497599407278E-002
0.391158048768507 1.69746575733358 0.658666126579876
0.898260870673649 0.303474714809597 0.527239204817758
-0.323370442777448 -0.312984429595736 0.298189982359948
5.16694246551635 0.393935601888831 2.42579445741208
0.345595609577828 2.84632581166282 -0.770633754625980
0.916109833939588 1.29416021731359 -0.109034688622255
0.760760808045150 -0.705598297826693 -2.64917008555374
-0.657994161754413 -0.914267643810559 -0.988157947174048
-1.03709176029317 -0.260002367323809 1.03408491186233
-1.48974813804861 -0.171961267632566 -0.439981491631103
-0.489002343105083 0.512070378833595 0.346907839372906
0.183265736300238 1.15469199103289 -0.400223378506363
-0.296259743232298 -0.556792933868816 -1.44336349578386
0.282518785959424 -1.45533405920264 0.231029712511093
0.160905436813475 1.43744413588781 0.575639831619797
-0.229253502600881 -0.208702550383280 1.00578508957178
-1.82546322948912 -0.141198660706920 0.672279120574061
-0.538767045031814 -0.496615002861555 -5.638855424123237E-002
-3.610297378018953E-002 -1.82409266322475 0.392629013958852
0.538992611952783 0.545040616962886 0.669707791456289
-0.559559920615094 -1.31145457993943 -0.617685038360665
1.36457307402611 -0.674985069046988 -7.232102312402709E-002
1.24907251215366 0.211760585508152 -8.354686008865801E-002
1.31659386553451 -1.22856480084336 -0.677026416714952
0.747154727925116 -0.266861803326629 0.863472925147714
0.462645538799372 -1.96782062345858 1.62913115823389
-2.06338190520567 1.31645989852138 -1.05286818692735
0.239343111601656 2.36739747382208 0.201189539457044
1.50280105624166 -1.30964296463831 -0.616471235114302
1.36343111650971 -1.16433146506797 -2.481789382321248E-002
-0.297431957035104 -2.17959736381166 1.29797379493423
1.29836777552192 -0.381534559010127 -1.55264548528468
-0.411725467749032 -0.852516683199805 -0.317522392399159
-0.587317427954413 1.53546427737284 0.727525305769780
0.442633938629670 -3.238153500120401E-002 -0.815851764662942
1.15553054087409 1.04235808616901 -0.167772416355853
-7.266527095149595E-003 -0.227196499844369 0.169874867615073
-0.542813885983780 0.587748393442608 6.617288511283650E-002
0.735924629385251 0.323182070754887 -8.522778475241398E-002
0.154237281778794 1.61554729791271 0.324106636997185
-0.598092128772643 0.768087647343766 2.06438971074513
-0.465670548057595 0.744804454168403 9.326273742177711E-002
3.390845481346544E-002 -0.930373864796817 0.578709340866694
-6.583105108486735E-002 -1.17564519708976 0.349023135686845
-0.229760425317114 0.615498371827653 0.271015617647211
0.228441072300805 -2.39642658035480 -0.450276491180090
-0.845529823151740 0.146321757774153 0.969938558541608
-0.662166402724821 -0.610047841200206 1.883583579540078E-002
-0.227229873805035 1.725216941370745E-002 -0.331108777899019
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.545074744887900 -13.8419136571170 -1.38716533159352
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-16.2662704478575 -7.75075210277424 11.4459712752078
**************************************************
Configuration num. 176
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.596931489078274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1792394857453 0.294668743306572 -0.294064741570887
-0.469107608343884 9.68842725858845 -0.324575011991269
0.334097755997336 0.543974826373616 13.3957397287167
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.66690899835670 0.701908053098740 1.01734408771043
2.44861044423739 0.614701177518530 6.02514436557421
3.90978279709016 3.09210639509023 2.63504514527901
1.59990410005186 2.91195085608366 4.39331539801265
4.94559946828394 0.950854722014513 7.70915725609810
2.56125540555681 0.971556399661881 12.8434193980618
4.15786588199365 3.26849748616493 9.38367684726777
1.70995077128399 3.30111406001106 11.0112349878332
4.58014634879523 5.35505102873217 0.788006480002370
2.17943649370545 5.52705817221298 6.06687884148782
3.83588607645743 7.81943505419335 2.30515126710783
1.52193937141028 7.72144094710873 4.19158297296783
4.57137370472705 5.85947731104503 7.75641805361551
2.30634203456873 5.81840046976068 12.6580216651224
3.81275141416317 8.30658426840249 9.30016267328492
1.44610273335558 8.16976353284326 10.8899145997910
9.83429880890203 0.765955577548733 0.943986236248131
7.49319104203273 0.884311633644565 5.97056685883647
9.15421852172338 3.20005884321972 2.50031560400895
6.69747446123746 3.25803390567949 4.35385238971303
10.1080253260659 0.940526005025915 7.56816602551781
7.62860509565774 1.19630250319704 12.8421598534034
9.31182256930579 3.32303366162477 9.14189730543222
6.93943455962726 3.43519805951256 10.8744503482515
9.59899088259952 5.55530272591888 0.751419194000302
7.26212659993959 5.76977780981348 5.99692604619001
8.88728467361983 7.95299261375105 2.33622204244872
6.42508731885837 8.05821565451044 4.08584041618035
9.78316309547462 5.86676901742492 7.60069331481518
7.43010852533126 5.89347534790622 12.4301693634843
8.92631961984783 8.35285885912608 9.02817740060201
6.56195188345572 8.17102875177724 10.8439690680478
4.35919163968736 4.64907331246209 2.27312226159384
2.45653883071703 2.14847072171428 5.61305198724961
4.27459578780955 2.29936104698392 1.20391953945292
1.68758364690292 4.48898940117109 4.91466490001271
2.42384608095914 2.87597244852867 2.99184874498155
1.24708493820216 9.848531330260593E-002 0.823432548490755
3.84182385395599 5.48747231842599 13.0262675606087
4.14197403147488 4.91368386002710 9.06301339488233
2.39092074902860 2.57316355484723 12.4184033173949
4.66513300833354 2.46415961848856 8.02469728945880
1.70238380811645 4.90519777751371 11.4750002966306
2.63064429905414 2.98168449967664 9.68750663616623
0.899978085984876 10.0024945738744 6.86926856932665
3.66541504829585 5.13301360137452 6.63738388390892
4.05637823482134 9.40375557469325 2.07663172097870
2.36946386391269 7.02364302108387 5.46759365461139
4.29688240544988 6.97491797437295 1.07031016108020
1.71575062760711 9.29054774025895 4.48722459458482
2.21149872084808 7.48071245552734 2.67646118502812
0.980127757946282 5.18065924109518 0.540763800502115
3.62599210544551 10.3380900695775 12.9318329976763
4.24127822396977 9.83941497500192 8.81805713810871
2.17561512899486 7.38133241642800 12.1581766284119
4.29350322555399 7.42517847252886 7.95843905040551
1.72807852061495 9.71859110654470 11.3118026860780
2.15645107134157 7.99245075768771 9.47947536526053
1.10764122258755 5.54730690569928 7.31127831916647
3.85173603420303 0.429994756290237 6.65743092632328
9.29645591393195 4.87539665528171 2.12071129102201
7.51968081593300 2.43046747895189 5.51782641403264
9.53433679878258 2.35993658797505 1.11969646645739
6.89395259352624 4.82550561059313 4.71403634978839
7.55551917585169 2.97423164164880 2.88617224594816
6.32407761761509 0.648964253926892 0.737299349439917
8.53196578817266 4.90841792657836 -0.328873885608828
9.68388490072401 4.95454985114597 8.96536518028904
7.57523986371667 2.64211044390205 12.1646734129723
10.0625617128757 2.54551442109305 7.86533516410311
7.09379159590200 5.08421170450034 11.0325951887348
7.78002306578341 3.17102433612977 9.41771457403087
6.52234699943345 0.668214102717741 7.33932331358329
8.68182001708815 5.23258673605835 6.50639749085755
9.13662001411484 9.56054317170903 1.99879381070957
7.13588130709626 7.30009357554610 5.32094065520099
9.24852262390697 7.14184137106872 0.960418858402233
6.38146428055202 9.64576885888084 4.50221087885050
7.35860203378931 7.70153173151505 2.69055969114614
6.04629946457920 5.05014596041482 0.275671886237185
8.31788511103092 9.90954619709289 -0.455281474692751
9.46253509941808 9.84629766592656 8.60893197684598
7.34258135106792 7.49235517531597 12.1167255885625
9.25556856603298 7.38411190096345 7.76325332864168
6.74615124439732 9.76880246774300 11.2373152743814
7.33432052150238 8.12858915461856 9.29925716181927
6.15113524471376 5.63243150597826 7.30704917115579
8.58277894197669 10.0740205435546 6.09549691201836
4.96773179674737 2.66852393126251 4.12700345358941
5.17184542745765 3.01464430272557 10.9015557748606
4.86185780739288 7.34949721382464 3.72073670255951
4.81069788094594 7.67527857519941 10.7079033819979
10.0830628811510 2.60744217826324 3.94991882205391
10.1867241495929 2.83692721369829 10.6543015796005
-0.191501958975606 7.11601862516970 4.03372918901719
9.93012766814899 7.82458106140121 10.4765904437089
10.0967812632466 1.54318761405232 4.10563406935441
4.30696446213154 2.98546623914108 4.93684316729788
10.1469256636395 1.65487106216080 10.9032312799007
4.82198135361628 3.38617475359038 11.8704270726226
9.88877510863901 6.31456073618514 4.10543996621760
4.15317802449625 7.32766124446587 4.62875072497523
9.84489886315722 6.68533907024101 10.4688959258685
4.28823205008550 8.22360807031880 11.5456338468888
4.89600515751516 1.58635420386041 4.23228168379867
9.20904119937294 2.99208158102520 4.71756541562058
5.15356887033735 1.89003673731811 11.2316028713127
9.62097958408377 3.41105835958772 11.5195678030937
4.94662252971666 6.23329035003101 3.63154552324841
9.37888587112156 7.85722035251860 4.68488805541587
4.66098199462706 6.63900242166500 10.8875787980791
9.22434903685986 8.24024659165221 11.3335859277180
==================================================
Total energy (eV)
--------------------------------------------------
-811.753312129640
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.19581459413302 -0.141508175869291 2.59528152501664
-1.81713565594280 -0.701891413927471 0.728084237187422
4.78221012455137 0.856612247818412 -1.08084918300141
0.249100385671762 1.44240864765060 2.32150481182539
0.996513794680069 -2.45958406792327 1.00560768370751
-1.85240731324507 1.80447884542302 2.21636912166329
1.48641394960669 2.01592146023515 -0.782164340261506
7.159707799816908E-002 -0.809280344686780 2.10664120006690
-1.24671282333404 1.19558148495909 1.36582285327860
0.240189351404656 -0.561011462814431 0.567660685507695
-1.77902225134933 0.427024191398752 2.25628007955516
0.545927710908440 -0.982839670966554 -1.22527525429927
1.25231452278627 -1.69012824578994 0.437632925780037
-1.19730771157401 1.39237279758173 3.662929402854707E-002
0.423266043763921 -0.282532792799044 -2.24355675956884
-0.687009169755070 -0.916476912909515 2.26870671995510
2.16284420868903 -1.30171107956915 1.25290203088509
0.548153838638601 -1.26043323464164 2.66408587731278
-1.38519146773540 0.771718903521011 -0.771660309019773
0.595352742811745 -0.376698949442029 -2.40063569142567
0.714614413155474 0.248367595501679 -2.18790001593260
-0.801318782737438 -2.61310384307068 -2.02382352967884
3.11511730040620 0.840587293802778 -0.473111260257405
0.382381792694110 0.123761888627446 -1.16665273877274
0.505885432361688 1.91266196440191 -2.32915035426050
-2.64221559682870 1.00793641419137 0.583097789775146
1.77252313311898 0.262655192165282 -0.580847894389010
1.39923476965449 -0.454077872100459 -1.53181930731712
-0.639448068867651 -0.653799398008468 -0.565588197159390
0.261363684543692 -0.248550576476561 1.09008574880484
0.496435432055042 -0.518522067807035 0.246781309499507
0.782320304723125 2.26509923264906 -1.43552110058295
-0.625222367786296 -0.187119562622658 -1.00991389277497
-1.17765447436072 1.35548269391150 -1.77898369011831
-0.110221698222757 -1.06701986680939 1.04992706146272
-7.080688747761049E-002 -0.114855617734127 -0.202952451812533
-3.13208074981384 -0.616091772855333 0.302425354809763
-0.213912072763150 1.11684116026364 -1.53584178525599
0.149570826681681 -0.522743802029417 0.129765334275174
1.22199682504918 0.146410806245244 -4.600709190480076E-002
3.052423579527318E-002 -0.749037097280571 -0.821162393307910
-0.341387611582735 2.45188580781513 1.16427692572244
0.220874386933852 -1.46291232314663 -1.19813714708184
-2.31535067034518 -0.554366133565276 0.824155938445868
-0.290398112774903 3.149928118302647E-002 0.395531563470741
-1.13838989470360 5.064578633693219E-002 -1.42594848417539
-0.183338188685054 2.35899223902078 -1.89176684621652
-1.04461289747843 0.199218577042906 -0.969791293930559
0.858861353599096 -1.95302472552504 -2.49990756211698
-0.192972626748698 1.00682056658942 -0.455961699845911
1.06483794633140 0.190811092281086 0.750938076869221
-0.590818578389821 -0.746451926293064 0.618195819915483
-3.495257406903445E-002 -0.453270153732701 -0.868895073816497
-0.722045586206392 -0.719317639129140 0.671473869813526
0.326220770471501 -0.372254018889479 -0.455314129244679
-0.579188537241284 0.181895621088482 0.534753014546625
-0.783983543834824 -0.216873619011320 -1.23338751283889
2.44680118505847 0.244986692040414 -1.38422619211952
0.146824010322384 -0.159040917155931 -0.332112979052343
3.02980679678596 -1.04751960794153 0.514578027967231
0.205929746617638 -3.62990500528005 2.79528049408045
-0.307345724277732 8.041980363256510E-002 0.192730083002669
0.112158002180669 0.149262768400213 0.585806867048881
-0.472583539739215 -0.104384214123200 0.210608854463149
-0.381529322676369 0.397370020528612 1.06784249672327
-1.50398281119537 -0.313151442735462 -0.228487972124316
0.270679746820797 0.332555619627458 -0.834225932085102
-5.397321907848299E-002 -0.215138268019415 -0.710973189322604
0.210481810331081 1.24175053958605 -0.710118601405733
-1.40188677111416 0.282737417522712 0.251950244092033
0.301986101467124 -0.143282266078468 1.15769763338400
-3.36694927105995 -0.580197800549572 1.06585082079848
0.108642123083496 0.608859199969930 -1.35242984054204
1.22384831402714 0.321640033108719 0.456268507403693
3.904128844900134E-002 0.436502159989868 -0.138124969334033
0.890483933100947 -1.42469134667240 1.83965875579856
2.060459596276713E-002 -0.223734058072418 -0.272510790509594
0.319156455572463 -0.251691970086089 -0.865009145515091
-2.03361934825586 0.743230446714592 1.66021047897968
0.865644577818122 -0.245259019803194 -0.970837672674374
-0.268716060886493 -0.243538626140759 -0.932614902384442
-0.790923487831374 -0.523949496129831 1.16496838897223
-4.790018769023808E-002 -0.936084875276053 -0.444987709502595
0.386718987158031 -0.145598258624152 -0.235589461157770
-5.819535455521378E-002 1.62114142273989 1.73549577234804
-0.838537146536457 -6.705481859115457E-002 1.88638068560155
0.865667136597148 0.217118456048853 -1.41647490818093
-1.80746478029386 1.09585124937811 -0.262268674017671
-0.376795534017846 4.698463238347197E-002 -0.428323736127628
0.310106588552865 -2.69088886712778 0.352904695589426
-2.41440741395263 -1.63687504383611 1.80295732631071
-0.568346306571962 2.16898952405355 0.752282786365338
-1.68207805532980 1.87181823326380 1.34105301447305
-0.204470638543447 -0.638730089587732 2.08009896577349
-1.90347723801845 -0.104498910399685 3.25467971294963
-2.27993468004714 0.305419369220078 1.20197500061902
-0.260830435976496 -0.851605614923485 -0.406600885623897
0.232022174139711 0.449053475304468 0.472571448367049
0.245712526373397 2.74620804477633 -0.631728434270222
-0.447258720083214 0.859653807471109 -0.206908920085312
0.251842262305660 1.32480135425559 -1.25057040225177
1.07745172704128 0.621096206873184 -0.807929735193658
0.361006441773232 1.22398274500062 0.312841909069567
0.663658986916613 -0.507624725154379 -2.877529800930722E-002
0.369777791563426 -0.521503198139536 -6.893926786944375E-002
2.81404283986467 -0.612870168983531 -0.939417584117812
9.790630645765647E-002 1.31252816296607 -1.14177490585727
1.14147190455423 -1.09331421988926 -1.25823701504174
0.457296787802360 0.641891750536750 -0.189818523177494
1.31395037566401 -0.333431279672810 -1.62812479484619
-0.293704641971337 -1.18384603160447 -4.084106294460770E-002
1.72071466840372 -0.860610118470764 -1.01109848566203
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.20389271294033 -22.5064961448717 -23.4473691850594
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.08485440822095 13.3281900015569 29.8224140817166
**************************************************
Configuration num. 177
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.596931489078274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1784474992004 0.291493879393205 -0.286141197919514
-0.467765895021123 9.66634501581783 -0.313693721951583
0.334190157444977 0.544125273542248 13.3994445897071
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.70501742927010 0.718274834775547 1.08316103714038
2.40299603272965 0.590843022045516 5.93039387024699
4.02711281910087 3.17244969782758 2.60394753723891
1.62900335277100 3.04010512952760 4.43330086853247
4.91398893451251 0.781087165225155 7.74750017690063
2.45316036352541 1.03745511615580 12.8921914982639
4.14543640829551 3.32268702224424 9.31107917335912
1.67880884755512 3.23753918856634 11.0992661066056
4.53488657245477 5.45460635097520 0.752270345683117
2.18718921490765 5.49330910959635 6.06655611820841
3.76744344874746 7.81911838318272 2.31192037061525
1.51376276339660 7.65476183357315 4.13368047098905
4.60353379299871 5.73121650090544 7.73446620750595
2.24099114919726 5.80402044036257 12.6864025201217
3.82353362498218 8.21613228716216 9.26316424913160
1.44649592862196 8.09252288784822 11.0591984448267
9.94065911878760 0.807173541891458 0.952153452403912
7.47690294839506 0.834391129321816 5.98020615365942
9.17320464552287 3.21584836690993 2.62211687377073
6.75112456397393 3.25853396051761 4.34261877177199
10.1053284233560 1.00838833050207 7.48362479632639
7.62320001336076 1.08612220643866 12.9063330771552
9.40205595988619 3.29070389514865 9.11404633398343
6.95463586368691 3.35092316688307 10.8728479072076
9.64840814602923 5.54265598637340 0.745155836362465
7.21522463630497 5.77395531772574 5.99649339518711
8.93066005163155 7.97565499894904 2.32025032227286
6.46371608899732 7.95541960501717 4.06045954929756
9.69704227622556 5.83924082164787 7.60032353435908
7.43806087484859 5.86147650819122 12.5628338075939
8.94572972296648 8.37478749882203 9.03179269533384
6.55477026366318 8.27074492438226 10.8357595911355
4.30256756156761 4.76427052866094 2.21910713651744
2.48235304344285 2.12481773049067 5.53483440856322
4.22604817776889 2.21530752138646 1.29082314569554
1.57149116426100 4.59724557200529 4.87344700788648
2.42642108707700 2.81070869333995 2.92890195892390
1.22570122952459 7.767008051024968E-002 0.839852883770246
3.79493442115467 5.44775664905827 13.0231656042518
4.14989814385262 4.89410860460304 9.04197449695582
2.28080656707567 2.54289593310858 12.4662668934922
4.66345009371720 2.49113698238891 7.95958281812750
1.85085260156427 4.85239938340332 11.4606282790246
2.53752679681350 2.96323472021606 9.72588805153854
0.960477129784164 9.98278877168633 6.87159455219649
3.75171899224655 5.04792987827336 6.48674580408526
3.88200995559137 9.40870499277412 2.01145586436136
2.24646620200753 7.01428295900857 5.41001070577348
4.29102732440283 7.03482076785710 0.989017462614544
1.70666493192831 9.30300762272125 4.28082041598904
2.22864870610703 7.30297812893213 2.72996408742786
1.02893643732874 5.16200022718183 0.672858443025086
4.15899727911025 0.862201851440054 13.1617729773322
4.03863568728916 9.68281290072788 8.84620388586888
2.11148365175190 7.40298830468768 12.3662281527516
4.26255604167749 7.26527127313520 7.96404207550568
1.69055581414266 9.73970718412045 11.2672211999367
2.21808306972720 7.81468734073401 9.65780317732961
1.02349972891805 5.40932051310948 7.25308055957721
3.42918109315288 9.78055520891269 6.23398561620949
9.55459174497904 4.73777688276769 2.20897575575637
7.45073861617503 2.47096096077611 5.55492496710524
9.75240037682856 2.36781185589584 1.31860390012568
6.92123206893035 4.84830635633954 4.72137973344082
7.58619381356166 3.08270908970470 2.95306366731865
6.30859909551917 0.538183787241863 0.779013396655548
8.64320018647455 4.83115231564454 -0.375848979563643
9.70162359513893 4.91468224116167 8.91947132299600
7.60868174921831 2.57395936882956 12.2109024562411
10.0320179547540 2.57558921085893 7.80852367311878
6.93272696802347 4.95316859823374 11.2091700392256
7.66718344529011 3.16003438057724 9.45843342070875
6.47517284831634 0.630675285369284 7.17798721838587
8.65727777492593 5.27819119088193 6.51943169514053
9.03970274379342 9.63799748460724 2.02580161137861
7.17180003502619 7.29178995325332 5.41364556300911
9.22253306340828 7.13493120034355 0.935624780128752
6.64961530254247 9.56546511835548 4.36300460046229
7.32879831640273 7.59685855386377 2.64907921254934
6.07794262742365 5.13406504378121 0.419932245983030
8.35558831259919 9.91548595000005 -0.368620131293929
9.42700194937827 9.93568038047132 8.60880777189970
7.37130767267186 7.40883565083013 11.9750038172062
9.26078022028814 7.49406542460571 7.72782751606836
6.59468657730355 9.76256499426475 11.4343012289710
7.37100451157363 8.21043226815059 9.43899273306175
6.20708935845530 5.55655125854995 7.22733420658898
9.06136042404278 0.534378808445844 6.36024185394571
4.98854010116576 2.75627342829653 4.09477020802432
5.26893129690318 2.80944985640773 10.6965876916142
4.73537809449414 7.54291182997548 3.86437654759356
4.83846111208200 7.70193376053545 10.7406467178894
10.0748063812910 2.68033200561001 4.06301330080055
10.2704853827771 2.93857847481685 10.5951980405458
-0.184742043611116 7.14933699380773 4.08834410213476
9.83888503085001 7.96041351686827 10.6368587135367
9.97138885519131 1.41208248692743 3.88676279908602
4.64335754254694 3.05209434518267 5.09377823725721
10.3175527756600 1.86462200834339 10.5842027813671
4.75881099412347 3.14134691941836 11.4644205616726
9.87533328256712 6.35026500099333 3.91537510582703
4.26762731531902 8.09464688665407 4.69885591663610
9.76242374048075 6.88155844088271 10.7625193867461
4.46521600478630 7.99530037251738 11.6931342117599
5.03715797871066 1.62447234336262 4.02074505163403
9.50886699737669 2.74495778211546 4.99362121757364
5.12277878422860 1.81365029802083 10.9592721126442
9.77737178872494 3.20191305038422 11.4888786013067
4.56163429547446 6.43167276721429 4.21457247504261
9.48924830240082 7.71174212623142 4.70155127552090
4.99700719552787 6.57194555763726 10.7209742530634
9.31040437955106 8.34454826797918 11.4869390922244
==================================================
Total energy (eV)
--------------------------------------------------
-812.281227979107
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.146099162479298 -1.54926852895680 -1.32243248621108
1.75659249084025 -2.16827988901982 0.180277402908567
-1.40323631927767 0.685329960873511 0.444920143442229
0.290396146814351 -1.79838138197891 -1.65959193761804
-1.26080445391319 1.63608180099845 -1.62962993308848
2.91918125887347 -2.55557500704280 0.291810718912052
-0.265885015842604 -2.83690433412555 0.733263941333688
3.14930927025014 1.58898006619631 -0.195775126826604
-0.834211239863591 -0.547689397908720 0.458690067255841
-0.426288355445689 1.10564351006332 0.680573842375485
-0.370288029982935 -0.245595165342496 1.38485188132621
3.146145165694165E-002 1.44164762363281 -0.319652879490839
1.66522824416006 -1.04246383972728 -1.70616205387708
0.483421619688297 0.527161964809394 1.23753351487169
-1.39159935738223 -4.70664094884698 1.83705647054479
-0.618271375894216 1.65715227406010 -0.458126777228486
-2.05781260505851 -0.695517190705299 2.87965224607284
1.42310584549647 0.931060496048997 -2.19131464081913
0.118140480797385 0.117001255121326 -0.818339523509386
-0.494243860979671 1.12276509505260 -1.23682095009314
1.81370762061974 -1.68485663079103 -0.186486050873053
-1.144009859179372E-002 0.978054914021012 -1.12570172328689
-2.80047545726579 2.26337291683773 0.408602425560815
-0.340133797308278 -0.211525210525642 1.70480201659932
-0.740945788366351 -0.129392343782291 1.47939468602328
-0.142152836798299 8.899401719076655E-002 -0.382492082314023
-0.824243882283522 0.729220974118814 0.623623954683333
1.72947236950775 -3.447069076147067E-002 -0.962296732133359
1.08647620809029 1.53534854609144 -0.838171152881698
3.347158891683098E-002 -0.265556404384434 -1.89616780873466
0.782263585695834 1.25909969195602 1.62387323243289
0.152794321421057 -0.382097967273489 0.671282737114572
-0.482029934009087 -1.05864195561226 -0.177067473542608
-0.474300382917685 1.62636781479803 -0.462344862022056
0.835240142075659 1.62997087960843 0.926315314947019
0.665588357162599 -0.654851687565000 -0.271971144527315
-0.483281571429203 1.11168734459368 1.79146891035809
2.06331843315391 0.230493951139662 -1.75304531804896
0.988859744308835 0.195228466386227 0.607051311316873
0.746185205647690 1.17193131185006 -0.122837265213677
-0.358374084825129 1.33688309576574 -0.337053647002169
-0.263945704808277 -2.27644411312266 -4.321614602863123E-002
-0.837745123654943 -0.357336333735518 -0.469839433371233
1.29100427920639 8.578736054458622E-002 -3.940806661147475E-002
-1.56188771193166 0.318601692861278 0.495751574059842
-1.80300752346035 0.803069992232271 -0.181151414105750
-0.208535492900143 0.497944502921861 3.347853536621614E-002
0.611121715513880 -1.31936961095945 1.67070497577014
5.340539806063945E-003 0.325200735285093 -0.310976440266580
-0.325692486992076 0.454371125990645 1.08643056401479
1.16703703137262 0.177668321683369 -1.30881766796876
0.444294747310963 -0.777729450493886 -1.10928096698762
-2.05845983142723 -0.607037581455901 -0.157623083673920
1.13591298087909 3.76219947636115 -1.78065238979649
0.306340972544972 -0.570367447804959 -0.315430961667747
-0.318584920759205 1.16579012431625 0.486463232213267
-0.390073035041168 7.851956636382409E-002 1.09225714773536
1.47502832941859 0.135692495987818 -0.994814526215285
1.12039548247372 0.469233088196105 -0.264152651620892
0.964023273637765 1.48035943087122 1.02483617344760
-0.418288039375769 1.23580599839263 -1.09934305741915
6.066615502172263E-002 -2.27596638353265 1.11921259025203
-0.425851230835585 5.132856840956230E-003 -0.258733104561848
-0.808252548810417 -0.679911459572851 -0.608393798032251
-0.113354219448431 -0.424004473257216 -0.794440083438572
-0.669384413549317 7.073123252366176E-002 0.599879803058232
-0.692100411640377 1.05617777843954 2.873129286226239E-002
-0.578721296422101 0.293472432149170 4.177653993558041E-002
-2.384431999926572E-002 0.472498689189645 -0.672927692197141
-0.659580215728889 0.665348553108607 -0.218441065658529
0.986320899690167 1.12755425657186 1.86983274181710
3.67105534141092 -0.608365530211618 -2.08454345534817
-2.11395807976802 -0.497082321134097 2.21698146493821
0.164803656954488 -0.111691720251771 -0.255496866970367
0.690076071389958 -1.30953207463300 7.872842936004590E-002
-0.174976452908706 9.153224557014390E-002 -7.790862738259767E-002
0.404217410633374 -0.808461282512221 1.041770798563721E-002
6.998560779529091E-004 0.863149554997892 0.537334340489623
8.254374050485255E-002 0.603005179935842 1.29549912349365
0.625210764019614 -8.878206871989570E-002 -0.883930179426412
-0.499454212866310 -0.164850545155535 -1.42610289447054
-0.850680032816809 -0.889131707142395 0.135692681330325
0.118739623331891 -1.35770913536644 0.925389787986361
0.896891791312449 -2.56273015413145 -8.697773904377260E-002
0.324974783589353 0.833491781202236 0.264002308029374
-0.135313798002662 0.287837572769756 -1.00737258524546
-2.18737041142526 0.148900856794383 1.44704399382651
-1.44863840343268 -1.473053263066098E-002 -0.187235916512130
1.52427153944912 -1.13427848291595 7.150272244345716E-002
0.562046179893110 4.512822976582633E-002 -3.96610869339669
-0.754759545255132 -2.25559111733323 0.913521021953299
0.895526669758479 -1.27956952725932 -1.65049092496402
0.648868537295952 -3.62434823166303 0.248004694616087
-1.26934986354359 -1.43668539369727 -6.396467920996242E-002
-1.58033649139933 -0.575272693237419 -1.29377604150134
0.916703901359674 -0.116628434538901 -1.35858053602685
0.769789455475899 3.15678440568714 0.283085546852727
-0.782206294638293 -0.126223417253617 -0.147173690360932
0.274528963685545 -1.01825430868419 0.276893367102537
-2.52116667906982 2.65966175101007 4.59947786234351
0.329981159446612 -6.533687079250698E-002 -0.600497508820892
-0.153726083825704 0.203468097464943 -0.184839598438478
-1.298227309026425E-002 -0.536241271475600 -9.050636016307242E-002
-0.785971414985446 0.267535996007888 0.953972943745510
-0.154925666607740 0.735374903488071 0.483894511235989
0.161189659354265 0.641562213696927 0.160977267446887
8.884823085772681E-002 -2.55942793342506 -0.317297060820906
-1.18366670083929 0.449633633632692 1.20502604079416
0.466260502942317 1.71079989708470 -0.825056785929633
-0.550547273087564 1.03310969405902 0.969821390947130
-0.625245896726570 0.992499473538524 2.332947507956087E-002
-0.340963535270684 0.585877920769344 0.570103313356946
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.2324429010107 -3.15845491625473 -2.42340933337977
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.03077870366381 6.18088144847724 7.25755601402472
**************************************************
Configuration num. 178
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.596931489078274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1476404331100 0.285010407116928 -0.251516659164112
-0.466501325636550 9.66171250598316 -0.274824119889175
0.334466202905148 0.544574728166148 13.4105127069612
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.66895520957802 0.735847083420883 1.04668155033524
2.51523847574022 0.503884095424505 5.91845745082654
3.96424011617577 3.17625594725290 2.63871548289018
1.65333056751009 2.96910193613042 4.41781645918064
4.85765108933276 0.727729003096092 7.73304193614352
2.68056559307440 0.898523069259744 12.8154485012249
4.28584292977912 3.25124113055024 9.28633815523121
1.73742205955451 3.23895623833546 11.1765436812121
4.51159836882156 5.50352099212392 0.713344864223229
2.00575461257918 5.56876196899742 6.08696855496077
3.75613566240358 7.86656947592459 2.29389539450903
1.46764141772523 7.76795102092333 4.17651659924115
4.47285607774261 5.78084548460464 7.57452275736015
2.22875176431894 5.78946377362467 12.7551571070687
3.64806755609475 8.05333779176395 9.29029681462614
1.35294246706143 8.05473862052202 11.1050396390482
10.0462124583709 0.765885057676043 1.06806437212232
7.48871777552397 0.785175137003888 6.02892434946896
9.19629967464086 3.16350570637357 2.70696005641490
6.66601327877422 3.23192264695131 4.24340532754635
10.1899554605206 0.996928089967909 7.54241886297765
7.57305639990458 1.19630496573776 12.9357362077166
9.43808602294270 3.36378144534387 9.11194102370528
7.07042399810086 3.35368954794714 10.8238778482869
9.69359725620035 5.54518491696033 0.903018926286144
7.15512195689723 5.74978868751192 5.98553327374015
8.92039460940466 7.89661130260985 2.36963033590824
6.46478732822779 7.96667040495251 4.12389240500768
9.68043050197693 5.90908271178550 7.64742525758300
7.43294790014703 5.85617703244589 12.5819762128370
8.81646960693173 8.43495389802953 9.11220005836924
6.56886567775534 8.22025901511322 10.8689125208535
4.06627604948792 4.75123556184760 2.11361917375339
2.56029609862075 2.08164820625293 5.50246963670382
4.36346262254691 2.28270964033017 1.38783382034104
1.49562707156749 4.56798133502364 4.85731938951560
2.36183262709884 2.94952765962791 2.95571169982450
1.40420001432084 0.196985700719448 0.832334581171440
3.83296880957884 5.45507007334395 12.8710229168161
4.34763380687075 4.87765156099884 8.90578846366359
2.41526387614621 2.52514430395260 12.5062864581113
4.45125096414207 2.25625290312287 7.95227129027134
1.68419386279386 4.79174318351212 11.5464150402235
2.68326941260657 2.97720391354600 9.76875055774969
0.930887024210798 9.85165422554140 6.80850362491369
3.57715967678129 5.20764097433835 6.43325152314646
3.85669615359036 9.53561515229763 2.10557832939777
2.18506836187026 7.03746436998312 5.52494111255321
4.29282643128080 7.19493012682362 0.952289357052223
1.76022684475446 9.36455065541033 4.30163778908883
2.31246957963552 7.30324254598106 2.81628364068083
1.07217660767952 4.94518571383572 0.741183286442291
4.23411592067924 0.730239561189040 13.1144091520235
4.02187268481019 9.62807794716445 8.78580544220437
1.96789167435916 7.37141583344996 12.4603085608729
3.95626267482751 7.29029646440840 7.86935294353465
1.65382365180324 9.69756094733156 11.3361440693223
2.14114168797364 7.62577798571955 9.64557449528020
1.05655582811185 5.24034257511613 7.37156302615587
3.53298145675475 9.74319898580644 6.16522295624952
9.37400129596317 4.85744423888049 2.34535691984871
7.13850561005184 2.25221593345513 5.49391276807655
9.82659634497786 2.35613303644137 1.35337419520290
6.72831752419567 4.78173369937151 4.74066051915155
7.57435893912243 3.11550264967104 2.87666469422593
6.30168098835992 0.737757996776360 0.775661317693643
8.58252396955119 4.98862688128185 -0.232445700390315
9.64678218154934 5.02654958009742 9.08112410906194
7.51320229446669 2.55403528941474 12.0591275790507
10.0012927147822 2.55879160098457 7.77872393514639
7.14428677707251 4.94314173692453 11.3095514035368
7.82120076305521 3.05573043780001 9.32523761609189
6.40538446991192 0.518160250025083 7.22286084343290
8.59644164014131 5.34829611368848 6.62591911954473
9.43264629200869 9.48749583407437 2.14140419318712
7.09115514545367 7.26693950029084 5.41627008804386
9.20932807402063 7.05605816728687 1.02984665763186
6.77495830709280 9.56075086764995 4.38569847350927
7.35006886352511 7.62475155976126 2.72171473755921
6.05609222038339 5.23266779429140 0.399877881693028
8.88397546985690 0.469605136627760 -0.138616798192102
9.47360071572228 9.83044324129095 8.63522546399425
7.48457711774598 7.48356917411115 12.0778126350093
9.26442413150695 7.41074217001149 7.88662016265623
6.65686109841825 9.72464711937912 11.5721272453276
7.18603140685139 8.37021084142553 9.35795102102104
6.11589747383905 5.53483441098780 7.18407259862926
9.01984862959441 0.606618768130415 6.44831332578708
4.96836088862494 2.79814558235849 3.99716391872041
5.32075759170017 2.82954717272343 10.7005197163047
4.78740727186838 7.53190569757057 3.81973060089086
4.81783452395683 7.67874960731476 10.8169268781038
10.0573444237046 2.62070881711255 4.18662896010271
10.2470345730564 2.88724463970229 10.6559767153186
-0.164568041157008 7.18189614383419 4.06391598964981
9.67522175990474 8.05013744338560 10.6577747894304
7.888332442711680E-002 1.20608119507265 4.29438657805190
4.45078444979429 3.46462626011880 4.79106559109960
10.1513311480415 1.80384250969425 10.5014287795704
4.93957144283454 3.25210413335269 11.5703127643533
9.96906552933748 6.24890733458755 3.72093633089698
4.13193873136096 8.13339595582709 4.53056310638413
9.48924279507091 6.97841443566929 10.7050808395288
4.24619640401904 8.29283724563279 11.5089473485462
4.74921613994713 1.70399990937629 4.17036483571576
9.55081361903694 2.79267839552543 5.17099438415690
5.20864796783409 1.75323043369415 10.7791344504452
9.48160991252400 3.37040732896391 11.3483751573263
4.81365382087497 6.52431227150400 4.16094474007725
9.51514566265013 7.54024801472812 4.84408664051745
4.58596160243904 6.58700021336841 11.0911864372922
9.31478918761808 8.65050081788571 11.5000452834806
==================================================
Total energy (eV)
--------------------------------------------------
-811.249804768977
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.17357311790304 0.311257240072015 0.641014560602512
0.697808544002676 1.27661864340374 1.32986919335757
-1.59330290108010 1.89747797185462 -1.42856329124577
-0.659264832264310 0.632957469305942 1.16074676819281
0.687955588402534 -0.764222136792580 -2.90318636052946
-2.93190965533420 3.12426563698008 2.09901332277808
-2.36176062536018 0.546096147068467 -0.532481810846716
2.00947405562707 -1.33635635464311 -1.09707134850358
-1.75436267723041 0.422602363355076 0.735055272963970
0.419015102695442 -2.34297934479179 -0.830451552116026
0.812620947888091 0.750389801504903 2.60875974765358
2.31865325812997 -1.06896343012710 -0.441196907133169
3.09607404667311 -0.179461123001675 0.975872786358638
-0.289992012473908 -1.70025301813531 -1.655973735648510E-002
3.11457416185811 0.760776587293981 -0.545094884527879
-0.576140077813774 0.830760335030095 -1.82263890692874
-1.40709266847253 -0.226484692096946 -0.755599098373258
-1.37762830686104 -0.234168306509831 -1.02927514150477
9.608291352349914E-002 1.72401403461945 -1.90592714239646
0.971977380319583 -0.693495140275051 0.585375415218629
-0.890078317675536 -1.52478908823310 -1.51088859584830
3.03154169862427 -1.22535054154225 -2.16139635136688
5.523869606834825E-002 1.36336879425741 4.013863642333854E-002
-1.52192585060044 1.26826252883779 -3.34609123094900
-1.97142414299958 -1.96362361791472 -0.481698637547838
-0.277655645570747 -0.658752608673186 -0.225310607165375
-5.673568383470004E-003 1.60815098446704 1.53018264764123
1.60843270033178 1.98847166676995 -2.36532226325549
1.42912568375982 -2.25600169403513 1.42189827519491
2.07377014044534 2.56594250848736 0.291043356394576
0.837579966581903 -0.356799471032888 -0.482933069950357
-5.613502125943406E-002 1.07218939218959 2.43030101440381
0.532781322298900 0.387494996122889 -0.693308271359440
-0.754920245094021 0.554328583132894 -0.158085259876296
-5.615525431886521E-002 -1.01056348599069 -1.82017894002743
0.919466537552402 -0.108227230104245 0.838704248048346
0.166409951588760 -0.299709337794026 0.198602715583571
1.60880862399356 -0.596452990771350 -1.96469607724584
0.807755805410563 1.13381487812851 1.53981492849794
2.147796636133266E-002 -1.30037497165916 0.825458469130190
0.469797410358267 -1.05962429730007 -0.645998793420942
0.230797357255064 1.87025881797425 0.789245780413280
0.229273938402847 2.53771093994074 0.887847977356813
-0.166282212313285 0.350274649013249 1.19241674369260
0.512257435753504 0.460417993841718 4.221671462650210E-002
-1.48063611908410 -1.32073250703498 -1.64997872371428
-0.322727042925934 -1.04745197425786 -0.535693029183071
-1.18553707957006 2.00665162042555 -1.03130122499076
0.202711417295421 -2.67116115293792 -1.72701218407735
-0.670473584723873 -0.660231172153251 -0.623717090686605
-0.649130820651474 0.533468420698915 -0.312591654373100
0.523292474872388 0.229725566336527 -0.816892298967852
1.05888548586557 -0.377208085902248 0.598259200646840
-0.889142261441511 -1.77443087504467 2.45312954082546
7.208014855665262E-002 -0.179190005435762 -0.736663885585761
0.712553240608032 -0.532114774891393 0.290568874326756
-0.184035222228991 -1.80622803220553 -0.949044289968399
-1.25511758033741 0.685194811438719 1.93856620837241
-0.479352522622385 1.36198485396894 -0.173357994577105
-3.367143611993580E-002 0.693083193986017 0.797709528526537
0.486024924229797 -2.09327216141013 0.187271818025537
0.494761507648338 1.94450713188417 -0.557286308063451
-0.813682726794207 0.709573007673589 1.70957893638593
0.594386980464196 0.383430360874702 0.184994090823390
-0.259135548173751 -0.702048744218024 0.240524239324738
-1.43865781782330 -0.380640770379311 1.28048428567494
0.786445438471554 -0.351956723791202 0.118370548197839
-0.453935633491723 -3.767593829962412E-002 -1.65141416909518
1.62412162974960 -1.02434115271343 2.68536677551187
6.372411434916789E-002 1.60925882934474 0.766451633361673
-0.299040140408184 -0.872068554430544 -1.24242675688721
-0.231504989989342 0.415745634539366 1.27813306475184
0.132289444323091 -0.254723243083162 0.671759717175982
-0.519310547833640 -0.590952286853159 -1.47930514456945
-1.17731163374705 -0.194274896937550 -0.906969684254063
0.788201608894243 -0.928362605736582 1.24118004959501
0.798410301329819 1.31521999628343 -0.400057136000543
-0.250335055457999 -0.209369904354273 0.588569363965363
-0.306692185506452 0.310764820461067 0.631930666664527
-0.410297431409326 -0.480122602321747 -0.191885383408771
-0.420350886813903 -0.382000163439125 1.05190572187349
-0.277435916517928 1.09355241775066 -9.368343434233579E-002
-1.37148744500903 -2.20147573266435 -0.820056449456105
-0.255283191765036 1.54063822949983 0.786340438490556
-0.271754313971759 0.222186757985065 -0.208602322588436
0.806285970757946 -0.299893671621377 -0.229105727880799
-2.30219623453389 0.860766486049875 0.873933570520786
0.437995262194935 -0.325297072736425 0.689902396249496
-1.24625598917783 -4.184887710810888E-002 2.14127419517182
0.862424613656098 -0.239649235292324 -2.03493424129121
-1.71221409996792 1.61131401211107 -4.616478279504897E-002
-1.71308942553825 -1.16502268266286 -1.58166372938015
1.08701830160753 -1.51270917231547 0.325529770872132
-1.52359207863651 9.906824829515695E-002 -0.331911952233601
-2.47270955671101 -3.56763256567507 0.918820716733242
1.69240395227175 0.152692026199730 1.020781759674838E-002
-0.605866726439335 1.15107567989381 0.222034322749848
0.711181868375043 -1.25442140349677 -0.406691386737299
9.150395202801143E-002 -0.140750766483543 1.00951867179230
-1.21954920632546 0.911083191538977 1.82517014831839
0.523750608517742 2.47454030149916 0.126381943192906
0.957870655877848 -0.685199697078778 -0.123776775710102
-1.531088699203721E-002 -0.378836820118969 0.861321553897258
0.196759364714540 0.208462976390224 0.856332835210366
0.319813419572611 0.930291227047366 0.269007215054855
0.437449235990230 7.023319366000363E-002 -0.772079264128569
0.293078465022944 -0.513684901468106 0.150781198439454
1.25517584171278 -0.940676715917548 -4.817168191585363E-002
-0.732297372614949 -1.36664000057524 0.122491390495942
3.241707539355178E-002 0.480078949960839 -1.04190368634489
0.565345672983833 1.34997065982206 -0.377429333883850
-0.440510417138971 -0.410213292688571 0.199873434939571
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.29448049625043 -5.18456005258511 -5.29806740976196
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.29890204034764 -2.63578821458662 15.9701848467602
**************************************************
Configuration num. 179
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.596931489078274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1412478737970 0.296786722556078 -0.221347359665021
-0.466858128945881 9.67291505512766 -0.268291517224286
0.334776568006837 0.545080061707825 13.4229568795080
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.66700990368856 0.773434557066304 1.00591897437736
2.49118106939445 0.555043003934938 5.92021231325659
3.94355835277310 3.23868273482704 2.54458477248389
1.63236216171399 2.93790276208672 4.40712153543286
4.84763811468894 0.605618605774134 7.71937656818687
2.55394179614929 0.973033907844549 12.8666775266668
4.16219766164306 3.30239535794710 9.23311411334420
1.79551882279215 3.18815610923447 11.1914192224309
4.50558338068794 5.50968279423707 0.788166443137543
1.91303770987702 5.47473363684303 6.03056215097764
3.75567520947635 7.91870006312440 2.32496767622666
1.48646079079406 7.78118151637484 4.15492989978887
4.53600242400120 5.77869407267487 7.54181608661521
2.23596638662171 5.72402089250184 12.7714960162567
3.70008816194675 8.09786406115532 9.28403257012928
1.31449117822927 8.04905444441533 11.0376321127359
10.0886018560762 0.788805094763318 1.02803871471733
7.41985165559456 0.798133360463071 6.08200217867095
9.14975665970871 3.21645561823499 2.67123100498817
6.73483605714231 3.19067657324492 4.24908278703765
10.1248317188468 1.06122526941351 7.52573108526310
7.62906563578854 1.21792358459790 12.9868250616916
9.48956444373519 3.42267355407460 9.12304398483181
7.01202999066556 3.35835547612663 10.7898910089816
9.58804498242563 5.50471438323457 0.971953544142867
7.23043924124110 5.76839081665268 6.01701500989649
8.97123953817246 8.01178040406762 2.39049122179177
6.44750110684761 8.00873276213336 4.12014597826411
9.67274987836890 5.89077672962000 7.73047158830474
7.52239982902590 5.89734685048943 12.6313726665685
8.79299587250321 8.45194972111167 9.08061749168734
6.47337786887192 8.28910598526817 10.9381537941207
4.06122764194883 4.79634636917507 2.12190683944040
2.59781491918784 2.07899248465231 5.39815453419811
4.35113211184050 2.33539089714599 1.24722351842589
1.48596244160894 4.51341437519570 4.84939575014557
2.37292521265379 2.82598860581447 2.95173395049607
1.48655644049903 0.236148887299178 0.876221871375542
3.90621279288479 5.49410291303930 13.0259139626536
4.42474336670225 4.91766498405765 8.94911735291563
2.66385066437043 2.57760366335658 12.4715407762246
4.39523680760513 2.22889413074691 7.94824591912553
1.62588832572892 4.78884652327695 11.5694626044429
2.66836180646959 2.91413650095154 9.77542384495329
0.946658389397135 9.87556464319668 6.82412055195612
3.46033463817700 5.15815760816836 6.42322691207239
3.80395506274174 9.51412355723902 2.04950253679696
2.08869225252128 7.08463616477215 5.52252362609520
4.22283434363652 7.07843171341522 1.02405083874068
1.67997152969944 9.35037261603262 4.24223751571289
2.16807354515743 7.48370092285411 2.68289172234826
1.10750065107345 4.97085986037417 0.768617976190966
3.65592075417627 10.2325768977294 12.9230828000301
4.02127805603602 9.63238051465167 8.86582712712817
1.88368426777092 7.30922683343246 12.3401612313095
3.95100361987383 7.31002438246104 7.84304830125437
1.71694479325238 9.65451121139990 11.3186783975820
2.10147440943491 7.63695708128612 9.72431198010004
0.973524785912883 5.27997317751131 7.32036124137539
3.49507687131425 9.80624182208597 6.18348204962946
9.27527447373703 4.74027931740391 2.41601035866777
7.02990708827547 2.20679627032113 5.49751968571526
9.72455604024866 2.29963611106479 1.47045933274304
6.71632307865919 4.73422137066775 4.88947018029995
7.56976688540285 2.95325253425014 2.88609649869047
6.27783770346912 0.755468669827595 0.891509527463005
8.63002211274101 4.91162472736855 -0.237396020540581
9.64800501442797 4.97667607237464 9.03918086081675
7.52270952460223 2.66489018967714 12.1997441235883
10.1538146142537 2.69159041903909 7.77531100363999
7.03982504883095 4.95931096041726 11.2774556607519
7.91697013746448 3.13997570948840 9.43212864680110
6.52538477123751 0.576929815279683 7.45801278060335
8.66325472423256 5.23671770443288 6.57311925076097
9.27618948727230 9.57986353432000 2.10436252044985
7.07677212471296 7.34517352044471 5.54916946600956
9.34179122463384 7.16617886692571 1.03675459059244
6.55123135861842 9.54085385367676 4.60069527042288
7.31555978427929 7.74085867261780 2.72341073505163
6.06374077654458 5.16260825112567 0.365856922130100
8.90346185119822 0.615691915543060 -7.186437782098433E-002
9.50848782812079 9.96314991048074 8.61554467201139
7.31532816702286 7.40943476523178 12.0984603339679
9.38314555926885 7.42206967232928 7.90051872518053
6.81002509975818 9.75401423925344 11.5896305378508
7.22208670396468 8.42928864666368 9.38524314490660
6.04835938102802 5.64446019992476 7.21113618346037
8.46058576329477 10.1964732154265 6.25631307474870
4.99749695761367 2.75650996939608 3.99659348034558
5.32535587678047 2.67521335013157 10.6315735322756
4.63080497830172 7.48571549377141 3.83372348431276
4.65859057242777 7.85453750936274 10.8297331254300
10.0669976175637 2.66669761858206 4.11656862252642
10.2126412543541 2.84612422987521 10.8129143898317
-0.195825356236181 7.20736291765811 4.06960018727156
9.73114242251288 8.16339882077410 10.6529755609409
9.98917164848473 1.48283781385845 4.13120793125302
4.44031936877996 3.01095206435952 4.95856804613859
10.1308467322705 1.71284849984759 10.8948069737451
4.83588037297806 3.36847597001043 11.3543723336942
-0.123797417688836 6.02409997740501 4.14869943141903
4.07688752488609 8.22870304460207 4.53689423302805
9.50954894607671 7.16312719251720 11.0759370582229
4.10450786348483 8.55479251675019 11.5340365349758
4.95521009659721 1.73276325654031 3.76569939536600
9.58583569378162 3.17310727019341 5.03310706421230
5.15414573249411 1.58892535931793 10.8775002252564
9.59572952068933 3.38464867182119 11.5889033080576
4.27631302428528 6.48732914873145 4.03596841738194
9.40331618643586 7.74344300277804 4.82140832335859
4.56716924366524 6.89565827400931 11.1877268036177
9.20092116199605 8.96243330981410 11.2548947331841
==================================================
Total energy (eV)
--------------------------------------------------
-810.302639796068
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.08715683086774 -1.53814605066960 0.187075025925257
-0.288153270787329 -0.915494289219548 -1.13889818860920
-0.433603242442334 -0.765636572013163 1.35247653394836
0.267318303067576 -1.233478012154038E-003 -0.939350875901792
1.47822305075583 3.67944147841241 -0.250667406017541
2.33446220491197 -0.510311891513923 -1.49727504032473
1.78227188422182 -2.43696364621667 -0.151566781303030
0.213193859339917 -0.155016958144521 -0.726247629789445
1.45196143550632 0.354463720637344 -1.22366422549200
1.87633207855832 2.52840943286692 0.570021682423605
-1.49140463711789 -0.120736046120809 0.288368074682631
0.288510588737141 -1.44242950867104 -0.689545484910482
-3.22070396282595 -4.395739988827498E-002 0.497136667880430
0.469779626417380 1.05559552225258 0.194099532282852
-1.27852635012400 -1.30981976135285 -0.227906947723662
0.973016590752137 2.11945585470948 0.632015330635859
-2.28106524457930 0.525239111680203 1.64442559147404
-1.19799744902702 -0.256435344766070 1.65344474320877
0.414880677119033 -3.65996832250020 0.349529095913905
-2.16743011060438 0.741586710999010 0.813077210082714
0.912693625759339 -0.228023681044559 -2.11081491208456
0.213580615588599 1.20945681636631 -0.716931000735096
0.433589556832597 -3.11389271024796 2.20728944157449
-0.473199652875091 0.160364752190326 1.00867197093759
2.20209975442403 0.789972875878361 -0.670663073373446
-1.97744214238924 -1.255070860574396E-002 0.517343819944755
-1.36626986964833 -0.358390271069782 0.973856247501320
-0.661765503237314 -1.39834777241551 -6.353402929739904E-002
0.373912559299616 -1.51127501456848 -1.94660778180521
-2.78053676688810 -1.52966923060703 -2.10688675514954
3.42071766411370 1.16637246619454 -0.243821995326493
0.838191863565594 0.487825801090653 0.280212785764292
-0.152165449891898 -0.595575209008719 1.49576652224852
-0.729285843719721 0.293026865538209 1.00493666204385
-0.526469668232507 -8.851282262262675E-003 -0.258784974532106
-3.278393228368596E-002 -0.662776159864450 -0.812185082525260
0.506314378328261 0.742811746094470 -0.376341771633142
-0.831231814157032 -0.129986315789865 -0.678743494836967
-2.69741117059104 5.100115973575797E-002 -1.51968338250067
-0.754435953617410 -1.07593784074623 2.332354289030071E-003
-1.05979094947111 -0.923453806092660 -0.376434083351173
0.228488794167890 0.219095612750118 6.027997600764471E-002
0.877364840919061 0.265758656994349 0.209360686947101
-1.31986967287037 0.997487953572077 1.09094662816711
-0.696249987309565 1.11522811391417 -0.101056005488869
1.36181922055478 -0.252782606120659 0.858235575547094
0.487803070679834 0.972657806357094 -0.570348764920397
-0.613612519574299 -1.39554133339407 -1.721442071852955E-002
0.446055822547888 0.388898792322338 -0.764950874775765
0.429226005806815 2.82694285927794 2.33261934819108
0.863633879754043 -0.373433169282099 -9.250974238390453E-002
-2.22123737150108 -0.161676729662377 0.421715215125144
1.12050473422813 1.25235623635477 0.916568833155879
-0.518135988531162 -0.430161085046147 0.635228372222697
0.934990194176622 -2.02777305867747 1.17648766824957
0.917935342140236 -0.788652265683990 0.808471751153720
-0.463797737193041 1.02016793255626 1.10851164925887
2.44955751913223 0.317026067188708 -2.15658664392678
0.727507436318253 0.528215083475329 -0.222756774590144
0.498535351094564 -0.537303126614232 -8.288578356881322E-002
0.864396517968046 4.08014125883766 -2.26862180817484
1.38309033137386 1.74898592023839 0.332290108122189
0.564290947218848 1.02157646229171 -0.406753817716514
0.856298906082670 -0.454881111969318 -1.18442060104956
-0.434565742600143 -8.929492657237605E-002 0.184379086001608
1.70966610305294 -1.02756472108806 -1.81110711829675
0.870082143828745 0.351924657978356 0.538404041165193
6.889103170672300E-002 2.39537801441681 0.369555388991389
0.388779381597520 -0.843927498509526 0.325997402686035
-0.831282930616285 -0.332555947031216 0.416710696722362
0.845880599925757 0.473365066576879 0.599744211149318
-0.831474980113266 -0.285374656050169 -0.307214074573661
-1.85829895048374 -0.495815358854087 -0.313642381543733
-0.377608605142635 0.872394705541529 0.436636892571577
4.076962986210452E-003 -7.314705544023570E-002 -0.532704825007878
0.518825687814526 -1.28516553168015 -0.897374636980648
-3.485994161810729E-002 -1.77226337927991 0.119235266115738
-0.447261132396848 -0.628112020613702 -1.59190809217400
0.873639505311200 0.438611231352919 0.506349750017075
-0.628739341842853 9.464949012980987E-002 0.838123111011487
-0.355462811394679 -1.58414422402171 -0.482015838433189
-1.74115395109467 -2.23831726833041 2.17790629733119
-0.166698016295584 0.262007762566944 -1.10878338010936
-1.31788894629184 1.77937577839270 0.824039594130878
-0.417890844959213 0.738550030399739 0.530725164546594
-1.28580671868398 -0.712844815682450 1.08805532797841
2.82437963013543 0.232769273185858 -1.25729349924547
1.42796117479068 0.668318393069497 0.208040974372647
-1.29244322990516 2.49588553693371 -0.222472876590305
-1.22312283334854 1.51274751098975 -0.977352999845764
1.06396202429977 2.31731021299295 1.38825026060051
0.914778876070143 2.71331222727563 -0.541827427706153
-0.792432950395833 -1.51468996737245 1.95733103772001
0.414447557000729 -0.175379542301310 -0.742065394490733
-1.66781287482748 -2.43625485231313 1.31472599708977
-2.76401042939133 -2.609750510934255E-002 6.527436166802433E-002
-5.121083732451888E-003 2.23261855855043 0.175860938946285
0.801549344376370 -0.503835435741222 -1.06461555252344
1.646556436020432E-002 1.38782848656569 -5.972905654931290E-002
0.148729601754397 -0.686815515606531 0.691866644467890
-0.217024736362634 2.09768626267767 -0.452695492312450
0.865054268670836 -1.20092936123631 -0.497539047743956
-0.235642874021011 0.395612505867843 -8.286292433224383E-002
0.728081490192773 -0.572009746403148 -0.355778631191341
-1.213096835069015E-002 -2.10401605576627 0.403287137862138
0.513795332543828 -0.989552008910748 -0.789270498287229
0.177520574222993 1.15212348264897 -0.211149868899016
0.545591062404972 -0.650575209344660 -0.526711656405963
0.368035947721865 -0.622026742758865 0.502894727018566
0.478624988427840 0.131020871031145 -0.978908834343078
-0.367053373582646 -2.56761130396843 0.970591423026924
0.628919351945008 -0.848159457800062 0.146036478620583
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.3383290642325 -3.29066223814556 -13.2773612740460
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.62199709070951 -14.1095139798919 14.1853849710454
**************************************************
Configuration num. 180
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.596931489078274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1261380867154 0.315290628062965 -0.197589229963505
-0.467044459455219 9.68261228005945 -0.258076738826411
0.335178676426314 0.545734770857299 13.4390795251509
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67618968753053 0.768946910599396 1.07617704630486
2.51095879074055 0.554477915243475 5.92511307894694
3.94033833738774 3.21298610352789 2.56618084049155
1.60141643068823 2.84442476612134 4.33926625360816
4.82375246298644 0.718579179869534 7.70763949401493
2.65386708121125 0.985586242921404 12.9054286081743
4.13443018795588 3.27185448498103 9.22016157159365
1.82918336385437 3.15396540345590 11.2021480024351
4.48993282416083 5.57534800354516 0.814676201698483
1.97224162306097 5.43737100151752 5.94690016317137
3.72314361797684 7.95782678642657 2.39734307003983
1.39470494252923 7.69480204265409 4.10176705314429
4.47116465569987 5.72990031166990 7.56027640725322
2.24672394035684 5.74047628708962 12.8054663956537
3.77861761670704 8.06211517845256 9.27283720205285
1.36634663994559 8.11830278757841 11.0600835159599
9.95718410395080 0.842664720101247 1.00194329526925
7.21807719901488 0.817262942724170 6.17971595039644
9.05029739737552 3.12221380478942 2.64917026228618
6.63732878560632 3.30374266304733 4.21970712429309
10.0968033728754 1.05453669329747 7.48858852408811
7.59253507358691 1.31875814131804 12.9710767006977
9.55992420386013 3.32874388142648 9.31328027484025
6.89116741842762 3.36562475286329 10.8393366820557
9.71318055097519 5.61506655183981 0.978637263799117
7.25063773703225 5.83000897418833 6.07697848698330
8.89851197648073 8.15573522966943 2.45378054482378
6.48898468130004 7.97639766209090 4.15623293580670
9.71940318373174 5.85873346759064 7.64423124037517
7.47915105107073 5.92946187523050 12.6106717788687
8.90545410865008 8.47730153268347 9.16480213418845
6.50797236980531 8.41199909638287 10.9964661287508
4.05494792400811 4.81613166738790 2.21353349710420
2.62250255092223 2.14801385940391 5.44836508487718
4.32838112208191 2.43130494187147 1.17786452472464
1.52666620232614 4.47063352189148 4.75096249529744
2.43432609130531 2.82813210627339 2.94019654786882
1.39177796211336 0.300683787696618 0.768732959290009
3.84486092820290 5.55700569114640 12.9936691830079
4.40591912823812 4.82274292503267 8.99218453220753
2.68915538808504 2.50940275565623 12.3706855291315
4.36144648591627 2.22879244519093 7.92627634161006
1.66271399913157 4.75801864263470 11.6303221104856
2.61827490985750 3.01222171606313 9.83736835288019
0.954347195485287 9.94419329232456 6.80777853604103
3.47199896758623 5.15134174066187 6.36738518898876
3.87441096812976 9.49027276282026 2.01336403724791
1.99709554873080 6.97886780840532 5.52527949665682
4.19343088196033 7.14086514822548 0.998290465775597
1.53293376278223 9.50116831424369 4.29857314599876
2.21115075958046 7.49335325210701 2.63426300617321
1.10072023192139 4.99277071460585 0.815139833836055
3.72378121112211 10.2417676359669 13.0347429726639
3.81735220122736 9.60898523929222 8.89778925744319
1.94771776054450 7.27068410118876 12.3372573795528
4.02857159296021 7.23968987527113 7.90508980563243
1.62241381450888 9.69573158059791 11.4357149302696
2.27022205897788 7.69453316981424 9.67852528374869
0.995728946117627 5.28126710157493 7.19268148334175
3.58288856664589 9.82230586784955 6.13063816583024
9.18974407751929 4.87053535189245 2.38779770336413
7.17812312944799 2.36513877628038 5.55810898182317
9.68000361069535 2.37445002734948 1.43831357927118
6.78846646171434 4.69947520988576 4.89759712719120
7.48870170711007 2.84339356807074 2.89737136449057
6.29687821748935 0.750761625071247 0.808881006673502
8.64465946391185 4.95583421182969 -0.247741322218024
9.74383259886805 5.02988540248528 9.02218578286208
7.48695844236328 2.66231097128745 12.1336516054714
10.1905133107763 2.65873832762405 7.86414338947796
7.08356278334716 4.95618934638813 11.3988898692219
7.83986271851577 3.14361997923655 9.45774721103253
6.44176856058571 0.661692173753913 7.61498606380292
8.62665063415041 5.34304686101567 6.63489350589496
9.18778089826207 9.68642459486178 2.06895188906716
7.25458899341585 7.31806433985927 5.51525755305341
9.41412086478820 7.22546533788052 1.19892420751436
6.34550709467509 9.57113339221674 4.64355074877896
7.33041443045364 7.94279196608624 2.79700961671012
6.06127061195309 5.16086032299808 0.413222611793057
8.84005977662419 0.541342056025026 -3.153579723137268E-002
9.28970047258062 9.96892074463036 8.72302036343825
7.27446776191316 7.36338771976124 12.0499781048148
9.27539259197561 7.51257534859550 7.90310750782983
6.87798372976880 9.78719068658499 11.6952468574313
7.24089219788056 8.38345650101234 9.52215022957182
6.07542271081242 5.72182389441709 7.17658757480366
8.83111847733117 0.609757612824325 6.58146322821058
5.01574908505817 2.67108970487392 3.86939442933158
5.32627436027376 2.74359069955509 10.4567122511595
4.74832059155202 7.61230482940747 3.94728655633846
4.74820150142108 7.93732890638286 10.8353723743010
9.88809295034235 2.68086287605399 4.23337681245258
0.207378483805120 2.45859415545672 10.9871341239730
9.80654583312177 7.50230035724981 3.86693226121064
9.66446027013821 8.10431430573329 10.7186045778513
9.78875690345807 1.57586772793523 4.12771054252217
4.45998613613903 3.08367824990481 4.76526287793415
10.0903445841284 1.75546450083710 11.0218067058060
4.88731558319316 2.68898402551266 11.5153568267234
9.81004829137947 6.37838654810108 3.69997238619750
4.36236057281393 8.19263152219619 4.90246607026225
9.46015044053466 7.23032406994275 11.3353464897293
4.20967462070196 8.80645718789654 11.3083989513481
5.16858449121695 1.64970392953522 4.05480406261288
9.40819464689886 3.14160240623170 5.06898937273293
5.45765050530321 1.72316004744384 10.1394898817077
9.96751618205065 3.21902602625594 11.7841474323319
4.57485581962423 6.53922238682265 4.10319215102919
9.41394898975711 8.03369083493027 4.78558653994877
4.45317186953584 7.05963798850558 11.5096745935429
9.32570260796036 8.94252019467372 11.3392635168577
==================================================
Total energy (eV)
--------------------------------------------------
-809.939252094995
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.712334732006981 2.04150021862971 -1.66539834191963
0.529680311387238 0.904794397563162 -1.26771743991295
0.720130521493832 0.217807213008529 -1.32083924265002
-0.662143074630858 1.14166770006030 1.06938066727806
-1.28934013767789 -1.18798707856697 2.57654345266318
0.601961679963665 -1.17316818798166 -1.28715243604456
-0.621836185181434 -1.80870017364751 0.507026091551104
-0.257560574734133 1.78490360055944 -0.313501668418035
0.959630108389803 -1.96647536044727 -1.16012324226210
-0.512291989729943 -0.173083754832008 -0.310124446727506
2.04082736165395 -1.26255090775119 -0.142674659972049
1.26154129923832 2.24066499385846 0.601038802577260
0.923521096561676 -0.939987142412552 0.463792673847831
-0.767516722500889 5.140128594035834E-002 -0.350844802382535
0.238382819834218 -0.541917573718833 1.02636931725470
0.623530426219232 -0.818414519920267 -1.05352539851106
1.44124065164283 0.720035246466762 1.14158990182024
2.42487676445860 2.14829685038042 -1.32215566300260
0.239598951428250 4.07699298787477 1.87072275032903
0.858204260359498 -3.25204556048554 1.51394869327648
-0.506630018032030 -0.732787034633621 1.75074192470439
1.36440081163862 -0.945689508582389 -0.327072591250529
-2.97691899569714 2.33361529961283 -2.54146139373950
2.96019966569846 3.18296194100842 -1.58890998888228
-3.87730239953126 -0.781316192177049 0.142838269650625
-2.65895873282446 -2.16111696757907 -1.26545713792736
0.631119069567172 -1.34651185977485 -0.501962256970856
-0.222414104877211 1.64483633616205 1.68024777853701
-0.486973389179357 2.47035858820079 2.53037978190615
-5.898161115402456E-002 -2.53142488043267 1.54697571923440
-2.23921113295923 -1.08239673962155 -0.478305606196295
0.824180945484600 -2.08212777388200 -0.526750518738801
0.299394258500482 7.002469426661620E-002 -0.161971962655747
-1.06108896726805 -0.768298073606118 0.517647568616551
-7.678353782476715E-004 -2.56602912335891 -0.318909281545753
9.289579746109153E-002 -0.645703624492436 -0.504410021819766
-1.76850137163091 -0.381835658322252 -1.098977472038228E-002
-1.20425304829597 4.658009639796124E-002 0.482206434927571
0.645954070729935 0.171654088075394 1.07537315779329
-0.365982226165673 1.90866235448744 -2.48025849140247
0.616596809977911 -0.759218767557278 1.47630062970805
-0.680600600605917 2.17310489211866 0.496549574795280
0.370634502621962 -0.348006609680780 0.368047974290714
1.38478698694606 0.265910995319594 -2.14103849313910
-1.05813436643326 0.221189083088595 1.00099978303924
2.85463161061125 -0.570908131663492 1.56260431592717
-0.176098972332374 1.11038706243463 1.67560043883906
-0.378035667179040 2.29116508337927 -2.53450325114678
0.188760844754227 0.829967564065624 1.13098324105386
0.323859582011697 -3.20957153773870 0.122544036449530
-1.74868292908719 -0.338154044223452 1.90045737802808
1.29309703889122 -0.263853236770240 -1.05986571227989
-0.193139491931480 1.00760704076296 -0.276400287842518
1.25077940605205 2.59845079014686 -2.79212149603685
-1.472630462075732E-002 -2.507543505157677E-002 9.867394303455106E-002
0.552971453253999 -0.440200040102676 -0.490460309440327
0.446973775614974 0.522970661537721 0.477732940015468
-2.54959326033090 0.119228770637817 1.75612979218909
1.14638627958408 0.109011201497424 -1.873600393308264E-002
-0.479808224946677 -5.069140883585051E-002 5.898179237390962E-002
0.712243542720501 -1.72127542564310 -0.792019627226266
-0.649669396678677 -0.842148501914745 1.966161690435666E-002
1.15068437414780 -0.195696110151052 -1.76115255340248
0.653159422658202 3.70934644827944 0.451898448690444
-0.392653805050550 0.409563593145700 -0.279596685023558
-0.575802359420582 -0.292522776636651 0.350076214883540
0.840668709113078 1.67571848881461 0.821831857112237
-0.286863501647124 -1.92936834524858 0.998589891969547
0.670957216071423 -0.646018019317033 1.32274624179889
-0.932968248533960 -0.239065334087925 1.23723422852465
-0.613995426101323 -1.60017682121856 -1.55439893214336
1.59907000428300 0.108952423861850 0.603111263651586
-0.360315169890813 -0.584451739905153 -0.963704641514006
3.654798880800956E-002 -1.04758322420244 -0.792045681479552
7.654765825940478E-002 -0.251814949737370 0.927661932370504
-0.445171730340917 0.903781779624913 -1.92110793220554
-0.154817206937716 -0.511379603849677 -0.650724637214620
0.519495202165624 -0.238256985907114 0.612777258271593
-0.190621468007543 -0.233737313738715 -0.746618477566222
-1.32453194208167 0.629856602015166 0.565946217023339
-1.84420276948697 -0.632973873108435 -2.11099493575335
1.02441328704902 1.64430686208269 -1.52039732311073
-0.318025965152512 2.43523982490508 -0.810083162384991
0.835103740591437 -2.33567538471994 -0.341171923565048
-0.593957542214688 1.17540888165224 0.182943769892846
0.754114466470686 8.146801321356669E-003 -0.299315959460328
-1.34467728270675 -0.161385969606699 0.409238602988282
-0.281348966093650 -4.750482247193348E-002 -0.615777718985660
-1.06329758878589 2.61303971036639 1.69973135268073
-2.01301266279819 -0.580662074771157 1.93117520557539
-1.47282008874554 -0.300902361380142 0.843598113023863
-0.664550462434155 -0.169730710373857 0.989241661528109
2.15812599517614 -0.840856265143396 -2.06863701670389
-0.366062690322866 0.663896256513126 3.04974209809073
0.172241641879739 0.578294047467784 0.269103606326896
2.21661433977976 0.524029958114484 1.26064318310735
-7.835173783363325E-002 0.373537931543906 0.738122227999817
0.380862811110418 -0.578136506914923 -0.314469602326781
0.460714864582302 -0.975915978755340 -0.458420750616758
-6.795072246816448E-003 2.836857568947990E-002 -1.27569649701506
-0.487332805732375 0.908067656247690 0.945072486429579
0.175652864683200 -1.10136175735036 -1.77740214549995
-0.100814835646362 -0.338593320846497 -0.534104503377544
0.337377295404809 -0.429016603219577 4.891472731422988E-002
-0.231250505790193 -1.83375222983172 -4.475001772308972E-002
-0.240390777509114 9.586050084694903E-002 0.889625489686691
0.414381176111032 -0.955752262845542 0.269420495779448
-0.545683473738531 0.204807797646359 -1.37310086720275
-0.151989554906391 -0.190414467982898 0.233513628508665
0.165218137413684 -1.27322310800801 -0.334630015500174
0.595337978370024 0.906161039054570 -1.04909693345683
-0.236084780417106 0.198646345863675 0.308001171926404
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
22.4230331768627 -2.52204915577281 -7.50879216128132
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.43729677502196 -10.0642061477272 12.9041223742841
**************************************************
Configuration num. 181
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.631309863810729E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1152540378948 0.336301338203359 -0.173358715713100
-0.466771629952746 9.68810845755309 -0.238203339400888
0.335882748778255 0.546881134843668 13.4673094961922
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.63259476667942 0.866615905768919 1.21534033847894
2.52899670897111 0.532963014380882 5.93003258571028
3.91801281236112 3.19003115785719 2.54123086864817
1.59316582943341 2.88642271466926 4.40488317565011
4.67486943498924 0.769628909998670 7.76823988941566
2.74524136598887 0.815586030122544 12.9835283165618
4.12120432042391 3.30072448506887 9.26341279707395
1.84547942553879 3.16646974523091 11.2517792282776
4.46214138391962 5.54725662507728 0.764625917566545
2.07954165052702 5.43998823761610 5.90108674994286
3.75630099036844 7.91455139503071 2.49163479169911
1.44005056577743 7.84343360645447 4.15808928452432
4.56040621684750 5.79796389577354 7.60997640561935
2.26122586612101 5.74980095568416 12.9125512867878
3.77174551820087 8.07720754683693 9.29003060352828
1.44456486548239 8.11251064278380 11.1124689930280
9.91056550022570 0.874960761096065 0.988456394446228
7.21972966702020 0.975087867746998 6.19142247068816
9.00468099745432 3.32029357419401 2.68193682282049
6.63652138713725 3.29700186670067 4.34796961485380
10.0145348965826 1.03079872748232 7.57236152230545
7.55233846591843 1.25148318804823 13.0196055404936
9.46789509677404 3.38336851299106 9.32573872748369
6.92576426303932 3.46882985236548 10.8581431842546
9.59762422718074 5.64058254334690 1.02368926269438
7.15459194364816 5.84453926959706 6.03874208722842
8.94861399562658 8.20640037010718 2.49073005907830
6.42806186561014 8.06102493584209 4.19291220158126
9.76124278646595 5.93653064493944 7.69978973992291
7.34528960445940 5.77931198691169 12.7128750803755
8.90673759434368 8.43463347772330 9.32293330721473
6.59412845423748 8.33205327490952 10.9702502808819
4.11660523196197 4.85181470286859 2.24975216146395
2.41402923943899 2.10243749164644 5.53266825886378
4.23343257902420 2.41740903106384 1.14610816226305
1.49273276260005 4.48159759191021 4.66539469588485
2.42254378048834 2.73200614882028 2.99219711994387
1.30111758089060 0.239107621909779 0.773683886098696
3.86880458975023 5.54925143764757 12.9537673674875
4.33994430884146 4.86772745314463 8.80143483020413
2.66720692164625 2.36232773389183 12.5045315619209
4.32762234409431 2.33658243418801 8.00692695195629
1.79474644715807 4.65533147863135 11.8175180418357
2.64662377395991 3.13620340834048 9.75314890691072
0.899469621808951 10.0107878975400 6.88357804930048
3.71175592134380 5.21323695487913 6.35999080533431
3.94566215003197 9.59732432252933 2.27666196419480
1.96739721201499 7.01003627294085 5.42298260690506
4.27908624090411 7.16509683188437 1.05951411111488
1.53229163840848 9.36943872394554 4.38437260643704
2.15030305813637 7.39140441532955 2.73878624742641
1.04551307307677 4.99609214312036 0.863154076935482
3.90188814562507 0.131143660531454 -3.232114331480571E-002
3.75486983334853 9.62681691322927 8.74431398707673
1.95497275334518 7.24509322219767 12.3942912768949
4.10970143930622 7.34282892578556 7.89313514175013
1.62006429326044 9.73543811252359 11.4826840707895
2.21433131750456 7.71350130856275 9.80958156083567
1.05839462980817 5.23824541815569 7.16533245730931
3.62256063204651 9.92914479380022 6.14447049910924
9.28116755246010 4.83313476699753 2.36432366467424
7.15173539208028 2.47797750641041 5.57209068759004
9.56240215153531 2.39552748151147 1.43317051544714
6.83864206652160 4.90306398826272 4.82321148366633
7.44076682482381 2.99352702761571 2.99758520785973
6.21881181092709 0.787509958222337 0.790170549842831
8.61727626028718 5.10500916298607 -0.119893989664891
9.79631850528521 5.00103628173786 9.08215577471067
7.46195836620591 2.64372061352428 12.1941638766122
10.0676663432683 2.66623635009082 8.02331918632868
6.86277992157844 4.94980306819547 11.3485231801960
7.90751342512417 3.02057563340444 9.54539927599326
6.32524739009519 0.724240239233639 7.55863965506023
8.60274262235336 5.37983531551178 6.64146165200821
9.17412823225164 9.76779790338734 2.10303238883607
7.32554487689737 7.37062955187902 5.43421401618704
9.44900145587887 7.26019913966720 1.25031122354098
6.21821554552574 9.56303881673149 4.80002677019102
7.33208956671864 8.06332488083063 2.82273786109418
5.98993565364738 5.26253420313930 0.423613181398681
8.80722005640056 0.425130082359865 -0.142843149410577
9.16475791613697 9.92477492280835 8.69592530280732
7.39977427175377 7.35084622675316 12.0959194240615
9.40751881388481 7.41749861734537 8.04580997938593
6.90970849752828 9.75867104954188 11.6613714457506
7.30111129880706 8.39020288501922 9.55480944145343
6.07884280234984 5.62094805248651 7.21569350520763
8.81770574572082 0.697013208203620 6.53458322038058
4.94649237167863 2.81404602836279 3.98792942338879
5.33376149455170 2.68445105373917 10.5017595947349
4.73030871258916 7.45461419489668 3.96905346617234
4.75103348360953 8.10063575605287 10.8330369452890
9.93511098412083 2.71961935750676 4.25804047593153
10.2930200852836 2.83997128797529 10.9230178460107
9.74866154818420 7.58255427231302 3.96267573093289
9.77547216112073 8.16300864339020 10.8181184137110
10.0243287351720 1.63100600611997 4.34113365011874
4.47969124004951 2.92902701025085 4.86937732286240
10.2495897644508 1.67033641207701 11.1149614378979
4.80461669762789 2.44917997296469 11.5129881762956
9.61332948330680 6.54691415379754 4.23767884776703
4.20498830446765 8.18619991018621 4.63800676209348
9.53319301995721 7.03781623114815 10.9687193712778
4.33692471284844 8.66328415478210 11.5989150297453
5.01826957772868 1.77375202858617 3.69730032590779
9.40487754378389 3.21135452890610 5.10795289777525
5.54032621897241 1.60130446260424 10.2729128631635
9.48415654300173 3.11606417149271 11.6396170494605
4.62523705468387 6.52646449389877 4.50621308346141
9.38981861353692 8.03932077930932 4.95882473880658
4.52775691435028 7.02639408503459 11.2442227241449
9.19255954733545 8.55498621174933 11.7260464336109
==================================================
Total energy (eV)
--------------------------------------------------
-809.571258398206
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.03956225340325 -1.92302530140138 -1.23336359072060
-1.63738130491535 0.744372763509628 0.845093892116656
-0.481969118934722 3.09688719227981 1.27535777526899
-1.68734683329622 0.368053497831148 -1.09366824884970
3.09005623456390 2.40090231764406 -0.834409040615966
-3.84294304416093 2.25534303052869 -0.247121742249875
1.90246169192441 0.371636598331566 0.316212791661963
0.916726345683753 -1.44566019764836 0.632058851594476
-1.49515028721760 0.504122735045420 1.74925446047024
0.175529116609107 8.671190915756807E-002 8.739388478801390E-003
-0.147945501342001 -1.02794888110610 -1.50415058027029
-2.84556053225043 -4.70347399362186 -1.40671760564014
-0.470090746444957 1.01592210981258 -2.45687541522510
-1.89485223819844 -0.724437510020479 0.229398560745338
-1.34315034130587 1.65666145429050 0.670885715211421
-1.74208503322482 0.872181912244290 2.09629502747851
-1.47906401126783 0.936759224421526 -0.121980340357602
0.421378837255792 -1.76793559920423 -0.185850121290846
1.56695324422631 -3.85718439503243 1.44225244742909
-1.13017290475449 2.64543404690474 -1.09372771423028
0.134692163847777 1.46462021067300 0.720908716148807
1.49581241081265 -0.507805726443541 -2.06097519624555
1.41375794383282 0.463851609521632 0.971486263922497
0.499181548571100 -4.75789124344672 -1.02271504088520
0.851319057929663 1.29296192384695 -0.151832140653216
2.02559720002713 0.888560878530404 0.751645463240706
-1.28921613029764 -0.485457716475109 0.167549897783774
1.38495289795949 0.731189535451701 0.422826804817388
-0.462515681649186 -3.48091788629862 -0.241238439913894
3.55572196804665 2.86260889624043 -2.24380767374743
0.457673425990238 0.732639928624205 -3.05353766382327
-0.477717839303617 -0.201522328434539 2.90135945729367
-0.356200048812000 -1.07014349433803 -1.60619265251295
0.959381030722663 -0.518078392786467 0.855703837357269
8.414620441921895E-002 2.992005716740254E-002 0.717787654021912
1.78998153711015 1.92045364352644 1.70521502745351
-0.457306025113593 -8.609537341531891E-002 -0.384577073301428
1.99302546201579 -0.597317868427211 -1.04587965293811
1.18873385425451 0.517790282330952 1.83695416431136
-0.628001470615439 -2.12041612011784 3.63467519595528
-0.252743672743309 1.29492422786106 -1.78354896209401
-0.234016455384348 -0.503255065913278 -1.68069366567016
-0.177836478190849 1.63701496720769 2.348808965293062E-003
-3.09428075132910 -0.155344072083649 2.54498392181170
0.802558193039835 -0.337060507135544 -0.468621697561363
-2.75923859545707 -1.907523028162065E-002 -1.53488648844479
-0.486657529179436 -0.806765156869898 0.334315374828963
1.35340706870324 -0.718064854490896 1.16067641090125
-0.535977596100253 0.154247139599245 0.567536322032176
1.26166681935453 3.29324693918968 1.10976101077496
1.85304351312259 1.40066520486325 -0.103893964689652
1.32176191385261 4.549291526801823E-002 -1.56587499772874
0.942545484314534 -1.48387981551246 0.123276568802619
-0.966601014378843 -1.16675016831270 2.38369475065761
0.386400419866671 0.425395042461065 0.222868862208789
0.488911207378394 -1.05893014213629 0.314633600785201
0.973542415743479 -1.84266997958905 -0.176192364463542
2.01530635617922 -0.426180292467096 -2.51546804824423
1.06973701034019 0.581782249603048 -0.344147652115931
-2.38242470232080 -0.550257578846886 -1.60209996716463
-0.237272987965205 1.38408333723504 0.665710644203064
0.618914507762507 -1.77750832604329 2.50292883850089
-0.144502877363050 0.970325808476386 -0.371097791997857
-0.872355812360884 -2.21060185610543 -2.24098128401464
0.414513185361680 0.309005986773755 -1.27478077220524
-0.295770913149810 -0.293783799832400 0.913791595471509
-3.00034582770247 -0.767473691492015 -2.11366565328804
-0.763176796910481 0.119300788433808 -0.227052573135976
0.131154886421718 0.753466340731824 0.184699908945495
4.139054752321607E-002 -2.27453656931647 -1.71870200710964
0.761338178893728 2.66985720267986 1.55043058592137
-1.71675233722752 1.36930510866049 0.940746077843102
-1.727138635935996E-002 0.221672737602434 -0.687826105168594
0.413022285411295 0.388893391012001 0.532823178778878
-1.017432557583796E-002 -1.46271196386599 1.44144285402612
-1.35258778996194 -0.822489324458946 6.197155379887117E-002
-0.508345606709460 -0.394145835867580 -0.331263424936273
0.732509289790804 1.88255559658201 0.657472262017265
-0.689570484985779 -0.133962511072627 -0.163111791663628
-0.237976205986162 -1.01689014863446 1.06977294564194
0.323345755928804 0.257003238985540 0.875410968438739
0.684216572254405 -0.107511706026212 7.928251963940348E-002
-1.25146986122703 -1.07175758982409 -0.550820032536978
-0.603492373456919 2.53423975617323 1.65048236694027
-1.17134705798679 0.885604376665372 0.453989376783970
7.380172180963311E-002 -1.06229276670181 -1.57836173710626
1.20696824402412 0.780716410797474 -0.108343608491463
-0.769797524978070 0.181445429105567 -0.579459736355294
1.69071845416953 -6.058328473211005E-002 -3.35533776308286
-1.22872206801113 -1.10860037079377 1.64306360468101
-0.429949666961664 1.30081177347719 0.457203926988573
1.45982352083623 -4.16731312456247 -0.835059552872377
0.241355089505393 0.891478310176495 -1.25321842244594
-1.32562838500378 -1.92126828214899 -0.260102476195132
1.39228945344070 2.11000889457583 2.20643000524739
-0.791610714445451 -1.93502408127146 2.23020758595078
-0.914719422044157 -0.107247380009921 -7.496576367462311E-002
-2.33169936230096 0.121675781328040 3.14359563375217
0.262363409770848 2.10519769927090 -0.991269464630487
0.573803719435778 1.09658764412767 -1.22956197677515
0.223672199329233 -0.694669528384000 -0.667817527474674
0.394404196201679 -0.239458550056955 0.200420733760106
0.812560751648953 1.15316318998410 -0.217115261991718
-1.09563841853949 1.63929549682302 1.38679949060017
0.321580006638771 -1.13967634420578 0.856970195130025
0.684264662819507 -0.472726770947090 -0.105167830373697
0.241565892268751 0.837980834120351 -0.365934539805018
1.04826827272620 0.498847436554381 0.227079002076941
-0.453764535720823 -0.882123727001931 -0.441561435015478
0.237297098691886 4.396405322565670E-002 -1.42218630181653
0.532180304052636 1.26051432984425 -0.576727080779608
0.999463316349328 2.755079024374749E-002 -1.13034993282458
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.1374975516217 10.0483159795867 13.1313497319618
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.48327429166777 4.02123878138475 6.35783982927234
**************************************************
Configuration num. 182
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.631309863810729E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1284561598437 0.397142190198478 -0.147272495349698
-0.465981133303781 9.69632375370421 -0.194255834361330
0.337772597419135 0.549958168639444 13.5430834876826
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.73412744911669 0.711879531389636 1.21353584300098
2.40843498189262 0.619993293013614 6.03759889174718
3.93777697654612 3.13368599517946 2.66404741833783
1.58766103665983 2.98940570535359 4.42594551093785
4.70305216550680 0.860090531515678 7.73139565485317
2.62203553957744 0.922844413264629 13.0633592153036
4.08356616577304 3.24456872704889 9.32683077108693
1.80835594391003 3.17465686756355 11.2919396052311
4.53784261476435 5.55391323396845 0.897734709900640
2.13736581368419 5.57567223344578 6.00961866974255
3.81840907297667 7.99248101713537 2.62401368009500
1.46836359212859 7.81158263675390 4.24834901968684
4.61786108620481 5.69884773857281 7.64920667722290
2.21017195088120 5.69075603762772 13.0141974450315
3.83323415918920 8.13697297859749 9.48152685428254
1.43456916259244 8.00380594492518 11.2506431915737
9.87178307578245 0.911704494101622 1.13263764013734
7.26180821111809 1.04787743255562 6.23515026300230
9.05991442691280 3.38519577133324 2.81368363301941
6.47339958498768 3.44177134369317 4.49485757728225
9.99504519884070 0.992138761780348 7.60031418378415
7.60738037767131 1.23569505246998 13.1101675373713
9.40305643022334 3.32468552269437 9.47161247645712
6.84902395315499 3.34519936000406 11.0731068816231
9.54969057887446 5.62941425210048 1.07091567605396
7.30592019502138 5.90977020955703 6.10723436996989
8.88390184481463 8.13730112840172 2.57548398298391
6.45911257040459 8.20102959767486 4.26665947986613
9.94841347801854 5.90761618999388 7.80997275865456
7.47107774691840 5.91066416393264 12.7154389105104
8.93345082768221 8.43438851219085 9.36339957916634
6.53121197817512 8.37848648837613 11.0780183225773
3.89394437685559 4.76288638001585 2.25194670700518
2.29984088160217 2.26077650128092 5.78953701325540
4.34794281698167 2.31531541024058 1.35585520063642
1.70416156713816 4.63008463370504 4.81829624275942
2.37062353636649 2.88516960795794 2.97869104738318
0.762287781424257 9.76535202395655 0.577260921654073
3.76530183021182 5.59375881197029 13.2583223162122
4.27122394233024 4.81974148365974 9.00166577678988
2.52059774906122 2.44279570015021 12.6167704700551
4.13437473545654 2.40104612994318 7.89967722359293
1.78293309528493 4.65917344398715 11.8059937692040
2.62365276349698 3.05345688137568 9.95622044854511
0.861531751685431 9.99332151035120 7.01734140345285
3.67810238996593 5.12558900177807 6.38255406842507
3.90617145473312 9.60576157481515 2.35299769418348
2.16063748784644 7.10520423011595 5.53902968291037
4.03597322497887 7.17232560812926 1.15850454029769
1.66669380299927 9.44399905749094 4.56011983342799
2.17698211136662 7.64987720610277 2.75767980353504
0.894942698393017 4.88345610705730 0.824378802195063
3.33693815669236 9.76862896482616 -0.197997074323871
3.80970284010222 9.74690640160938 9.00913829966801
1.77910959756364 7.18868801251934 12.6233647345288
4.27589769972252 7.23538540748330 8.22029848262061
1.85971041926454 9.63476622895169 11.5673408121182
2.25128059624289 7.70252406347589 9.84127987113251
1.22185609577502 5.35503316566004 7.23121325909173
3.45007901603287 9.93343638413768 6.19729300362729
9.25182025527739 4.93768603231923 2.55134947292087
6.97719517669910 2.59546929008164 5.85331121101922
9.38729458562245 2.49065696508623 1.47642220649290
6.76852721490946 5.01105780883344 4.80115536922031
7.35165242147135 3.07648850795102 3.17845874394525
6.31910443643662 0.728557544585669 0.919941392020429
8.52949192517254 5.00564554157473 -5.268259292009490E-002
9.77430615759790 4.82005135300382 9.03635147825358
7.48046817930708 2.64323580716045 12.3448352136830
9.83903167291562 2.54957863481270 8.08251697356967
6.93233467909526 4.85711118921174 11.6091891244726
7.80034713002582 3.14603472194800 9.67762258696282
6.30609532705497 0.743693606646323 7.56240268763829
8.78368846178030 5.55215906956529 6.70445309174167
9.24125388035867 9.73203605565950 2.36881527888214
7.35599937202463 7.44570675632193 5.55142496874198
9.19119514711699 7.22279900038360 1.23615954203525
6.39189637516450 9.76793029539056 4.81624516950131
7.18709334841089 8.00924909991570 2.74429231668992
6.13942535119714 5.28885133439573 0.498877165462417
8.86452547615458 0.435548669682994 -0.112575944383400
9.26681814515346 9.90195789005329 8.90730382783576
7.28704434214367 7.30551069656275 12.0628420396472
9.61125150526340 7.52274656425805 8.11214840098023
6.66197559936615 9.78791029850216 11.8737511959114
7.33024895958646 8.18608740494756 9.70161095355741
6.27130129501153 5.71755069416561 7.35250468674852
8.80473145926695 0.696956200524739 6.56812355815217
4.80649782169828 2.76398418161729 4.25997564489177
5.24416896292130 2.62296165058386 10.6762925308089
4.89022181719836 7.47071509916852 3.96048863604507
4.84863855568270 7.75352611818934 10.9360958840745
9.89802596566167 2.78938717014038 4.38508736000409
10.2263003099061 3.03119959749883 11.0094404518101
9.75619928591377 7.74566462889873 4.22132364889715
9.74590134861471 7.99759189158308 10.8990538233610
9.80797375591571 1.70974763872689 4.63418752315622
4.10187837034952 2.71063058283163 4.95727482555951
10.1076432181274 1.89029798321718 11.2952618708218
4.63294745782523 2.62506423140932 11.5327007167405
9.51802909596683 6.80339942837676 4.45423315959107
4.27528282921732 7.75703134626782 4.82006943658737
9.68863519377403 6.91480264060993 10.8409011045590
4.30924578782558 8.25652175973248 11.7737705588443
5.08865462310256 1.74201388805698 4.19742201516327
9.48278977259577 3.23573403894216 5.27856805156859
5.40455391602619 1.56372418347765 10.4842639292733
9.85777515729308 3.83507633214736 11.6810210842790
5.03881499532270 6.34198396650603 4.07228735399929
9.32222638058457 8.45328694485651 5.06323140222205
4.75045120652045 6.69518644065216 11.1291037703125
9.37048827742986 8.36812391375420 11.7501217805835
==================================================
Total energy (eV)
--------------------------------------------------
-810.616465407784
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.710031943564973 0.885735617267198 -1.34555487586139
-0.886404274895766 1.57661868507314 0.316700313037855
-3.561020631144496E-003 2.14948598277503 0.674654829093845
-0.297796236647821 0.793661577246880 1.65469305990279
-1.09919831594479 -0.990360489277824 1.56163065025000
-0.602837045540319 -1.86531941660307 -6.018980699672886E-002
1.14400096527313 -0.545252594035989 0.166988991146965
-0.392167973707677 -1.60627958659634 1.53326295037854
-1.67184938281299 0.639401451226684 0.471928419065701
2.39814301322371 -0.428709546893463 -1.17472476080761
-1.28068067448541 -1.32974841468646 -2.89417399632830
-1.77067622901880 0.913556604168758 -0.441390597492238
0.400224044945727 0.821761609920302 0.811214721167845
-1.98176577952378 -0.670618086621443 0.451810152570482
-1.32141308764364 0.553603597565601 -0.571131622979794
-0.229578160317255 1.50229893972076 -0.622639023762534
-0.887820984925379 -0.413530744456216 0.626532817660541
-0.801288033347505 2.090065023617469E-002 0.432729797624046
-3.11430516426480 -2.87942991520608 1.80527423096087
0.525597671202869 -0.814469655074076 0.640264338319652
-0.881622058572296 0.763399519988822 3.53451473609147
0.201740150133581 -0.148488263987383 0.272479680577402
-0.520102730674782 -0.492925664245036 -1.70777901887220
0.675667328980957 1.745214720513689E-002 -2.36510182444919
-1.91453760998229 0.536018634021478 0.324311265434201
0.216298969457723 -0.107105069166466 -0.146387275401374
-1.14864804299918 0.186730927288383 1.06345946002463
2.72770355470406 0.336823605714394 0.236217706035869
-2.54000573797774 0.392739184285472 0.490595672109566
-0.843122578004469 -1.64745360757514 1.82166557750217
0.237926971787263 -1.81666687263913 -0.439227321148438
0.360075785033930 -1.13499748957664 1.20896345344539
2.08264109558916 -0.150074089138393 -0.804644566968953
-0.383545188280167 -0.595913021854684 -1.56635180834258
0.392876161015079 -1.25043511993756 -0.565623933160949
-0.771759146261276 -1.86433711122091 -1.64461718850896
-2.02530195651878 -1.05657796814465 1.15035167367378
0.253574698581477 0.986396966680733 -0.442399236666863
2.46511545166792 -4.239309786538761E-002 0.683642900674923
0.567130143982749 0.244495958200759 -0.761977921498900
-0.125193259795795 0.750860579713685 -0.888880655923520
0.730771329736020 -0.525672820548589 0.565505490231421
0.156205341243820 3.22934434483654 1.03479902221898
-6.598390539268946E-002 -0.416298403843331 -1.25558408699492
0.550605878299051 -0.578008874422437 -0.197764889336626
1.33959255278880 1.17999404401638 1.33295646061057
0.368068507804826 -0.291503827741636 0.845810758510111
0.534577006011595 0.477676440751066 -0.134946532114867
1.82786771581519 -1.10974866892398 0.454107193709590
-0.907575014425206 -1.05308642882804 -1.48802239575157
0.368195888588323 -0.139381926415745 1.82609506217349
2.60166831827788 -0.429593844096339 -1.30419571527432
1.00671195326719 0.354582701367687 0.648269378413818
0.739667387826560 -6.252787695595674E-002 -1.71431341101775
0.576074418042892 0.601121313052075 -0.647618555514822
0.289577782428212 -1.14912079419543 -1.76180488898511
-0.649401585497267 -0.873583808489244 0.568942514314050
0.367802332953182 -1.577497872089657E-002 0.701121928577778
-0.850004431207923 -0.252777143931609 2.50768971991914
1.87633287462319 0.249266307249415 2.01129295629046
0.363231223269079 1.14839587785110 -0.780028422067229
0.612960086868559 0.146660360740285 -0.248335580820260
1.06443495857484 -1.15713774348629 -0.135133215581703
0.399028838197375 0.752582332447631 1.14197741555652
1.88583103257836 0.281663246310445 -0.874239417927275
0.939527940009162 -0.716311817743442 -0.965128102389946
0.289337641822338 0.222962722456666 -0.960997465730295
0.589847153413068 3.23216438803224 -0.646037006164062
0.753470974551948 -1.23197133313341 1.47674652922002
0.236711756182142 -0.599687578487452 -6.364700778417030E-002
0.107331724275086 1.12794849700924 -0.373189290674048
-1.22255943420754 0.158808423329297 1.16810623684269
0.425682417108657 -7.813550320051633E-002 -0.560249442941975
-0.514299043683849 -0.510032346568180 -0.826063473907996
-0.172966063603418 0.644963237037331 -1.74066978984404
-1.60912000385721 0.477523397401994 -1.27350102490956
0.486644593725292 1.768257954303435E-002 0.484112758785557
-0.200387249390336 -0.727491752789975 -0.872372016475924
1.15070887560166 0.503296937822516 1.60116300487805
-2.79656595860895 0.221507792444735 0.742129851753718
-0.240752420702546 0.108439709409754 1.09409017883009
0.305262481887115 2.44581985797598 -2.27750194707818
0.454388135194363 1.68055666720101 3.069244184431607E-002
-0.299747194518499 -1.17783031902303 1.14257261786971
-0.199938514971744 -4.133543605648329E-002 -0.475011852439992
0.485460293183835 0.750958864612602 -1.77761108488418
-1.93342531742766 -0.317814617954866 -4.553561771523042E-004
0.110465993639612 -0.373626164475345 -0.338736790371842
2.52130309875447 1.15424473713432 -4.17828357457963
3.333694408154921E-002 0.507669194611854 -1.80227926306671
-1.25046708700409 -1.66756496476722 1.30167116766189
-1.07178257217544 1.55765504673259 0.597460259677513
1.39475384061907 0.224036240066949 -1.22225100263628
0.512349446506479 -2.23159227765087 0.902689654074034
0.912249231797395 5.29233008623152 -1.42713591788677
3.22115698917761 -0.591966114852426 -2.96528433672895
0.221172837275266 0.302009346887095 -0.884331586518431
-2.62248754253193 0.666614716554569 3.54102144985689
-3.041186716683800E-002 2.34210530374176 -2.022048461966281E-002
-0.898383266068609 0.164857417966342 1.53993691663463
-0.456864743952695 -3.88722247994632 1.14834687093774
-0.154883340669874 -5.240495193503274E-002 0.568209426435191
9.625393445455395E-002 -0.592907312357277 0.523918471452854
0.157984035189915 -0.166400157373531 -6.909835999482657E-002
0.493507880004808 -1.56700352159372 -0.428464433961081
-0.166459030967637 0.844397276770293 0.338334333109566
0.219632247144070 -0.336121250918761 -0.145116516194917
-0.659239575505873 -0.930963152486063 0.382763959638303
-0.392609576521345 1.20057708469787 -0.465000328502119
0.788441714214547 -1.20250446084702 -1.66018896033014
0.252064069746059 -0.627008035398327 -5.533219290409747E-002
-1.88366932221139 1.19821571501294 3.31769658622309
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.36098209621680 -8.01877402709659 -24.0139315825279
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.38894665407906 -8.08166703384208 2.52096713714564
**************************************************
Configuration num. 183
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.631309863810729E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1450402085794 0.422886116153253 -0.139619967983083
-0.465796218865985 9.70040486636600 -0.180156766893590
0.338509259285543 0.551157594566964 13.5726201441052
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.73197272008900 0.658703303798832 1.18971208029287
2.42846204326750 0.637974358766092 6.03221807553774
3.92355817504524 3.20215101177430 2.71693660997738
1.57779448771900 3.01740842871231 4.54453084817966
4.68797265282064 0.756575632050654 7.78502037923832
2.52141586670536 0.892627330948746 13.1269833986442
4.14997643017180 3.19721537774619 9.35621393187835
1.80450832445955 3.19242715956026 11.3559108134302
4.50604514805651 5.59321088336612 0.985915677308238
2.17710913606515 5.58711567443100 6.03627756781464
3.70582724465564 7.93551287980109 2.62762059431639
1.36423745238626 7.85682783025032 4.24780612181666
4.69894366382146 5.69861602366174 7.77045680855742
2.29136325078514 5.72552988037880 13.0288615535796
3.85518311460825 8.04601074946909 9.45430932484713
1.53923640521183 8.08289571150615 11.2205300165568
9.86106997302621 0.915619979135163 1.15241546928828
7.17363322280673 1.04432880691041 6.23305841387352
8.95477120794235 3.18837970310723 2.86635819634192
6.50394052421018 3.44865998253849 4.54741009425575
9.93687216959907 1.07717773780575 7.69667548452713
7.67421665207415 1.19581195337907 13.1655557384155
9.30395766503620 3.37343372032207 9.49589161173150
6.87710809732873 3.36506460145461 11.1049948756965
9.58055052841919 5.64508581672597 1.09428110025155
7.34944014126852 6.04984798594354 6.11419643484152
8.84502033247326 8.11162695444453 2.58315991186647
6.42443151596872 8.24672998651028 4.29037475383892
9.89724634464521 5.99025925005112 7.92679611453964
7.43979686118494 5.93748684683159 12.8653230371994
9.01114126028136 8.44599642463689 9.40063932872760
6.45651420354718 8.33549271581594 11.0875451088094
4.00446318438979 4.71840062968503 2.24572916822323
2.32426390167991 2.16602059307345 5.67694097666310
4.39713438411757 2.27443984531281 1.45926210572551
1.68006573134122 4.54124491163416 4.81546144680079
2.28507007881450 2.84049237024793 3.05497710746355
1.18731213667565 0.212187073479251 0.743264556553405
3.50347236935698 5.07594023617354 -0.106399077604163
4.27678861382334 4.83808464743723 9.07103704755261
2.43364737070522 2.44661768513069 12.6286333638514
4.25941874782727 2.35527581813342 7.95226578717389
1.86377100078385 4.79309112560083 11.8099472003805
2.56178804584242 2.94249030199570 9.91720040053159
1.38121829444578 0.384417738368311 7.33328216325805
3.68387879820277 5.20837316694709 6.54452646927020
4.00518606214993 9.54771506317755 2.39748985039586
2.24742307437652 7.11212199040192 5.45144326817625
4.25590544462305 7.15535802522801 1.30899870756346
1.71349435539242 9.47273605392839 4.53022053464389
2.14628602686456 7.64222157267608 2.93750321310785
0.958445640427873 4.81616679627451 0.763781360315325
3.23463436116413 9.78800571911545 -9.477183806378897E-002
3.89681098033809 9.64846624137739 9.00202576766478
1.80067932109844 7.21325765618384 12.6027123489429
4.33121452639173 7.13954766278393 8.29910289487333
1.91710631851530 9.58222433603887 11.6509924709446
2.36627728057702 7.69436270484482 9.92428954236727
1.16538707625664 5.31032524598815 7.27570085360592
3.49679696541735 9.90088706720001 6.30772288465069
9.29411167760473 4.89884182379974 2.53896370928293
6.98990501330114 2.63070020076672 5.87421795659997
9.62427003302099 2.49434746376987 1.56139358560666
6.79032916270978 5.02177340052064 4.94228353573772
7.38494040916074 2.95479910641754 3.24880357827849
6.38053770947589 0.587730774646226 0.917033632487932
8.55918461876735 5.05862655535198 -3.416710381500013E-002
9.75984481847919 4.91687079168762 9.10530909534405
7.66345480294138 2.53149054152471 12.3699406880503
9.85469485958201 2.65829512135004 8.10935492276483
7.05497738013981 4.87463433140349 11.6902125753624
7.70837478196154 3.14199085134670 9.75318014348949
6.37792353032574 0.794429421891633 7.59938320857716
8.72649853144826 5.53574608328935 6.76168176683869
9.12184607492977 9.70488860547514 2.25938310753346
7.16924236881324 7.57790968367644 5.57985462941308
9.25353109623946 7.25519626431429 1.29898714436585
6.31045168108545 9.85543680174098 4.74314988716162
7.20545338634535 8.09271574118610 2.85297583853011
5.99495851829772 5.40940064602269 0.471128172097065
8.94802375921822 0.486319454800316 -8.816933448093214E-002
9.15660231175248 10.0184318539336 8.85391663450589
7.37561207272463 7.34675073746260 11.9940396962227
9.61727819278720 7.53514434751463 8.22520826157439
6.59459418534662 9.77693506184580 11.9196847008601
7.43206235126523 8.29683885865744 9.68492345165153
6.21201018847699 5.67026237717463 7.36771186692168
8.76435392982122 0.667410623172512 6.63475624200760
4.90530257630174 2.84680724481516 4.24248240748473
5.22303146961249 2.70080891913139 10.6986815315168
4.74191342788813 7.34109367449437 4.13074841786398
4.79562975860843 7.61972956364934 10.9587111984060
9.99572872249782 2.91240291853760 4.31867491833746
10.2207762986296 3.07565193873509 11.1740494706670
9.82086677324001 7.79470073057739 4.17278764391693
9.93720303329720 8.03647247660539 10.9401381210842
10.0797444276317 1.82503524672517 4.45249876057273
4.47247498521838 2.77359910949025 5.17548907100695
10.3194174289425 2.07953162008853 11.5321506217296
4.78986838960173 2.78328927555849 11.6877124273981
9.81702700145674 6.78071185335767 4.58359412947335
4.31118114725046 7.33907588066583 5.11789976687096
9.563126701890504E-002 6.57310684938111 10.9709985103331
4.21871448823998 7.99214643522813 11.8331172621012
4.91099320176685 1.72519942277268 4.17652705733097
9.25896674039985 3.29832385387692 5.16810473208355
5.67958180502525 1.80103987805590 10.6344114967654
9.73894739968483 3.61637572640025 12.0296684603142
4.92514559886310 6.18196495081897 4.12936158273572
9.27848308067903 8.48112603432868 4.83507744053358
4.67493863067955 6.53871782889761 10.8774994903778
9.55073971675932 8.30467215602592 11.8230211986087
==================================================
Total energy (eV)
--------------------------------------------------
-810.347368727827
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.681230767762691 1.50509237625309 1.01130563199230
-0.744215866151125 -1.52430243011971 1.86147526939284
-2.36732254710936 -1.55826450691916 1.18938734218154
-0.650046856742112 -1.18162524032581 -2.74015104478862
2.22620217902199 1.14180660996359 1.77446668205047
1.92420140797157 0.510683890496836 -2.08437869254141
-2.42919733376294 0.931550596703185 -2.366466812522505E-003
-0.427406620065664 1.35502821869295 -0.987103018530506
-0.120752023264580 0.331353955443538 1.05990645250385
4.007274161882637E-002 -1.08652953724827 -0.646893422272605
1.88919917250801 -4.024793522172705E-002 1.75510980919542
0.953177876272142 1.81032378748371 3.30644971820450
-1.63888531397512 -1.31326187306596 -0.866742746917535
-1.82671972931306 0.242546935594032 1.56820886486451
2.474443246817697E-002 2.48050433313842 1.42622496320363
-1.21548695059781 -0.267847929059146 1.74048116260305
-0.100468470299714 0.899737613965256 0.502479270213113
2.18507622756589 0.310686497725256 -0.194480187512697
1.59817273053114 3.32900405564754 -2.197155408143031E-002
2.00699399437181 0.350412297292175 0.466534682380739
1.20270266834126 1.04479555289701 -1.47678409593661
-0.192220678295052 -2.40422177509102 -0.339541880498694
1.92927164500993 6.698660522811095E-002 0.530188629230063
0.637394968663902 0.434082245719095 1.88595923310467
0.585923112495816 -1.22565306326649 0.877679295477781
-2.41730981883488 -1.96538431529636 1.26033966182286
-0.372714882003155 0.968712746981057 1.27273005530747
-2.25714583787376 -2.218916939972790E-002 -0.432051441835016
-0.457068166883092 -1.95681191209127 -2.72022429431070
0.162668332678665 0.899144021548822 -1.38062062754304
-0.123283268446568 1.96737408113269 1.32729711037625
2.80811410484716 -2.845101479455981E-002 0.283521074049681
0.991382251303426 1.13602826629272 0.587413711378525
0.722375896103479 0.875918134407902 0.545989682339183
0.385582743454290 -1.11679962468624 -0.322509892181030
1.00414897966539 4.48795489452164 2.18496359111636
1.56932409853467 -0.260960295520899 7.183649149851906E-002
-0.245786770007092 -0.592092845619455 1.34316196156861
-1.46920187089319 -0.512913091510511 -2.58271083345245
0.399485184372645 -2.04019586009175 0.563595896198312
1.07963994061937 -1.00667646726487 0.596739377185133
0.309221061488808 -0.538471318688924 0.552756488157271
0.509689840871332 -0.906977725774166 -1.18539655338289
1.12442174035061 0.380594837312013 0.120929958516123
-0.618681438613637 -0.250367232207594 -1.00688340290425
0.475242392024168 0.432624201408512 0.136560863658672
-0.188871904581084 -0.643007905557398 1.874750240169476E-002
-1.20033475206821 -0.723143878897892 0.496689745211374
-0.192570167154734 0.414641823239621 -0.149889735425044
-1.23017578739040 -0.743498481661859 -0.170560675757075
0.820394065384378 -0.942300365365505 -3.74993119573004
0.204467297246066 0.781591050172615 -0.389162164733365
0.749039471667811 -0.125083614730045 -0.261040312194018
0.238020521199987 -0.336347704056171 -0.568923809274446
1.45119807793005 0.336000935180833 -4.791967624926959E-002
0.189588900735530 0.875236111138255 -2.19639808728191
-0.181378004587418 1.70305108238804 0.745316416521245
-0.939592787901456 -0.652885530960499 -1.08060966768020
-0.416214216093688 0.811399249664958 0.678976029955079
-0.882354240757417 -0.113166792098186 -0.557505416845221
-0.890727260482723 -1.22346686140966 -0.420799407692302
0.686562136795820 -0.703801896020049 0.495847545192400
-0.516089660759572 -1.37465882668880 -0.765218899980375
0.435267182783576 7.703078983693538E-002 -0.540636845918444
0.627961631510733 0.363744773668140 -0.904059573783529
-0.865495567634088 -5.826837334125173E-002 -0.397927977195155
-0.909541161354920 0.343265705339755 -0.907972909854151
-0.486065016658779 0.780735557830330 0.908305984520351
-1.66213300368570 2.61086215238060 -1.98759006696705
-0.516988354621475 -0.152908756155753 0.442848717841860
-0.269420301022355 -9.295457159009732E-002 -4.143740750357303E-002
0.812276266134902 0.171004534298482 -1.26599341204871
-2.50135395558494 -0.895207985875652 0.559898895977402
0.843662728733590 0.970342176175317 0.216184122038570
0.150749142841058 -0.413821304645311 0.638628559651328
1.00196103181947 -0.957192444579186 0.856809048995201
0.479976600167952 -1.01628229460596 -0.818919122953945
3.077338438585081E-002 -0.724593869734148 -0.156323515687328
0.706462692640909 -0.318746379683164 0.517166053211884
0.769234994030478 -0.381957432981720 0.281157210181839
-1.78920441431582 -0.828397712215973 -0.392917305071134
0.251408539938302 -2.04315096886950 2.09204634796281
0.527132070397473 -1.42630144401081 2.04618819120490
0.242120974684822 -0.349603398000403 -0.464052997708690
-0.178583485484169 -0.551332978872743 -0.599102126952338
-2.28207198050107 0.180867626145392 0.580723940645591
2.30878225469081 0.588813413597755 -1.40212882773278
-0.292250622429527 0.447230692330017 -0.876667345386545
-1.31659047106268 -1.39705664512913 -2.45320414171442
0.540744416493528 3.09971483477914 1.47409970549138
1.43514326509279 -0.776087078107371 -0.983831317978458
-0.323772188737188 1.40702113713692 0.106572309750213
-2.00057707716276 -0.308619614813975 1.79444968440290
-0.711604304693606 1.37890476231408 -1.29424256998871
-1.74184715633510 5.676756302118469E-002 -0.936690541703028
1.77186964618095 0.139415451093093 -4.67939042786351
-0.387097545256115 -0.278857402943278 0.153870923316914
-1.87217438198189 1.09377866201773 2.24722549743471
-0.475396603849575 -1.39859617485277 -9.838881551220130E-002
-0.908656901977951 -0.241739447204196 0.365314287996009
-0.409903566380299 -0.182410570097288 -0.171125778092452
-0.637445644077409 0.925998104282686 0.379290006073553
-0.721644623853544 -0.780886277823155 0.380953205417323
0.312257294890052 -0.143075230338182 -0.185738027727664
0.939985978363969 0.294193078080006 -0.583862361762909
1.89023767135566 -0.650812570141292 -1.04285949265890
0.669475692736843 -3.96611220218195 -0.502934309072301
9.496550775170190E-002 -0.129393049555947 -0.719345981256188
5.476778316128036E-002 1.88519262557753 -0.760771599242692
0.170976279082461 -4.772619783373525E-002 0.484467295412042
0.623355985686249 -0.370957553923978 0.337359684170129
-1.83635082840044 0.606195579019635 3.41029204539383
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.41255934445352 4.82487002679180 8.38446691560347
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.0166287686144 1.62893936121897 0.654707014995696
**************************************************
Configuration num. 184
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.631309863810729E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1783490205057 0.451077659181848 -9.687968225634529E-002
-0.467121728472077 9.72123750007298 -0.192644914938874
0.339474670664547 0.552729468301070 13.6113285739951
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64045573748069 0.578567326888573 1.23956007489732
2.33443288471800 0.646533617768060 6.09643324242713
3.98760128120481 3.07785330929540 2.85211794234961
1.53824496610656 3.03470163227666 4.56286523905714
4.80244217623020 0.717147370770096 7.98443889443729
2.58170242408346 0.857002580776718 13.0650731065781
4.17637121672972 3.26123149709783 9.56009671315894
1.81663845591991 3.33892427502930 11.3934741602779
4.53443807495418 5.55824184107461 1.05700517432310
2.07730907338837 5.58574231308709 6.13510917755704
3.74288012624770 7.85227940318045 2.80496794213505
1.50947182728754 7.89796227459240 4.29334394663467
4.68249197336791 5.79574781133576 7.76554776544903
2.27599462262984 5.79057351419417 13.2302344472618
3.84857648910912 8.09615568801686 9.49652555634327
1.46326636745043 8.08879313956607 11.2116191508113
9.75725523186724 0.883149722669733 1.11939776873906
7.29941887507227 0.921514568101691 6.22945378322456
9.14210942017220 3.30356670712853 2.90259194477951
6.71198070419515 3.32905229795569 4.48590706475261
9.87388760819643 1.14393272176323 7.70796583989837
7.54545908152503 1.07173689818563 13.0408441603036
9.46685420593166 3.51903699202859 9.51070704008246
6.97938875666379 3.31152885350576 11.1833659561702
9.54423757694358 5.65236768758478 1.17589242884487
7.28800558602005 5.92852351709139 6.07450310432570
8.85345014130495 8.28086761051459 2.73833272014682
6.33848959676037 8.19127858508896 4.32189773913838
9.89153428478900 6.06970074101708 7.85006888101125
7.54100440759074 5.91091962794311 12.9678449636926
9.03266884002210 8.54406484462111 9.41846114310907
6.68409820032127 8.20708368158335 11.0534227922877
4.45103457905748 4.63991180530764 2.32865907415069
2.47280628970854 2.25676658228160 5.70708670092759
4.45013803778136 2.11718113642731 1.63019224615347
1.56223140891549 4.61391744491892 5.03858412582893
2.30315545947769 2.81970159938488 3.09946905294057
1.26716009737559 0.167064185125928 0.886823716157249
3.50773171259115 5.19078505054559 -7.315908047097129E-002
4.51292228390231 4.84197912626710 9.09414349804483
2.50054801038934 2.43714959340616 12.5639474519503
4.60737248211680 2.26585769342426 8.36439750364067
2.00080741610832 4.75825972006401 12.0802272296282
2.62866570801733 3.29086752276525 9.94521552595224
0.675541756809870 10.0042214829974 7.01088722916422
3.63618824980017 5.25474918315724 6.57016569367474
4.06239436451227 9.46284185962017 2.45111837987490
2.19100802332976 7.15370600903561 5.62302134473104
4.34572766350187 7.08791634576404 1.38419617658799
1.80495779418317 9.52894217540941 4.54905721718608
2.18116842391944 7.44482823263633 2.86382174843207
0.938678686755741 5.03557712990970 0.896332116934703
4.11310772186543 0.741820070868902 13.5730698388661
4.03068901836354 9.66416294694382 9.16102122390475
1.92623206083989 7.28584959617405 12.5349785377972
4.35290855684089 7.29970583785050 8.21481847333130
1.74635388293613 9.54994691348300 11.7026381251791
2.29341369324231 7.86643169384431 9.81419937611429
1.18238278448506 5.41256232929123 7.48336530106649
3.28202472136206 10.0226312976040 6.59905788082137
9.14324999464035 4.94482265039151 2.72721188171597
7.06732010805296 2.42170905032579 5.93583043237510
9.54060219672609 2.49449026535959 1.52446103520614
7.07411394331732 4.87838761685752 4.90365135212901
7.60334666635852 2.86125376430492 3.22786848452605
5.65617912496395 9.99013014081733 0.437512350160165
8.68933204650433 4.94811773479509 -6.830272139615334E-002
9.74498501477500 5.07939747712314 9.09317554747223
7.44807783545094 2.62945997562154 12.5373139506569
9.84905460467420 2.67439472565787 8.18049567901892
7.08995212933560 4.83662351607885 11.7818864062881
7.81639998396752 3.06289897862907 9.79160143924444
5.85575180435677 10.2064825424949 7.35470927784721
8.75313539959216 5.63254234370873 6.66461370341394
8.94695448832079 9.87534756149185 2.36010642352916
7.08736080303133 7.56521652134411 5.67790105164966
9.23565466495913 7.28050909775211 1.45205569485717
6.20970467823602 9.77509169783339 4.85251650414079
7.27945243426356 8.02328403761071 3.04472230444483
6.08076449003379 5.38359023697840 0.532048442130712
8.70540561385355 0.405360787343876 -7.821962585846267E-003
9.32942053724731 9.97219272909083 8.83438872113099
7.54944111005506 7.39386934776394 12.2520863131977
9.47701550342870 7.62343106114414 8.12310319105729
6.67789603495488 9.75720771938499 11.6864755758589
7.33312301208166 8.38221119419547 9.52432913664066
6.25166888607515 5.61291896390207 7.29095424646063
8.83839080238513 0.773505752523707 6.57645376059680
4.91936228497697 3.03979306578572 4.44385046426879
5.28080722288473 2.94012870314809 11.0227249242516
4.70275149672491 7.47650430826999 4.41244588935246
4.90219695022443 7.69880221806377 10.9235715306035
10.0716868737654 2.84778942184643 4.37786942818113
10.2557295657646 3.15804534535824 11.1968891187625
9.88154395774449 7.91761582550468 4.15314040276077
9.83763344821995 8.12274034846791 10.9508103078447
10.2265565575977 1.70693038631801 4.25889332962591
4.56494045422930 3.76186381178057 5.04028784706223
10.1296511575317 2.05135038706378 11.3192105675561
4.80419492144322 3.53771587178584 11.8353180713357
9.83694717007531 6.84738844023647 4.08361101879381
4.22963157113123 7.68583800534631 5.32468202495877
9.84503315225204 7.14838084695559 11.5364680254672
4.47738590691382 8.04472296272366 12.0147971992123
4.83100039963491 2.02354971944870 4.91397691375170
9.62453481784366 2.86784346277167 5.32236640288652
5.11473423634451 1.85235394225264 11.3282656893363
9.53627465533716 3.77557359948574 11.8467957232807
4.94976084599894 6.43497243369901 4.56428791665268
9.51428655293628 8.48401380678958 5.12420944392225
4.81871079038069 6.52074497970810 10.9886871116557
9.46477124498215 9.05283378224862 11.5656649844095
==================================================
Total energy (eV)
--------------------------------------------------
-810.259579325411
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.25811492135323 -0.822709835230800 0.270748115768866
0.401391941826125 1.37541607808018 2.13205114172078
-0.399090175516774 1.47119746350469 0.170078680433350
2.17050522393692 7.614791017018577E-002 0.209160849643991
-7.594952467600610E-002 0.206320681453921 -0.742092983705582
-1.10386888455988 1.82992247624295 2.01816966132279
2.78313755737807 1.58642013217635 -0.418997111456978
-0.138967421778163 -1.58391660107532 -5.617977814878884E-002
2.92546948148225 -0.112921549828184 -0.402969573177430
2.21195002078572 1.70177170217497 2.08838381673959
2.92907531408256 0.177320752419244 -1.76285197465539
-1.39175159189971 0.292028243073155 0.895787002239051
0.416883072076149 -2.21567304395126 -0.112210447969008
-0.864821565204660 2.54931197671157 -0.588221829316879
1.01456659919995 1.03401352261103 1.08669889135950
-0.670912263534795 -2.13874830096119 -0.773785164500520
2.01268824652022 1.04853016123017 1.03612291872223
-2.90249940516407 -1.84231258496010 2.07485906660540
-0.795380586871093 -0.316416997592656 -0.452116894743385
-5.387295271048045E-002 -0.656509086108569 2.56809407581886
1.81811322456905 -0.377038348823625 0.479890061571014
-1.93236667182685 0.388080120393653 0.641108395922143
-1.76634717914533 -0.277716755131991 0.876130109212923
0.475183327660142 1.84050262589508 -0.829275349514930
-0.774060757480060 0.680012886952863 1.84664964828285
0.195093800039485 1.85459177338054 1.51031636519289
-5.855930459024119E-002 3.450707390183275E-002 -1.36644709129635
0.521294631946897 1.73794484588137 3.00541115805295
-4.12451924093280 0.735776984409603 -1.22351501436286
-1.67414733617489 -0.505547820024431 -1.47548980457694
-2.19216154679070 -2.55804960828977 -1.63483449676815
-0.381060722049818 0.840387849474878 0.314049588786209
-1.49408870853969 -2.25826335281524 1.93659983387890
-1.34429989115914 -0.605929931456323 -2.775045733041660E-002
-0.287123786332580 0.726999553732339 0.183977588939401
-0.664978365533905 -1.31600414315327 -2.07171000553637
1.46434562991509 0.917270119630174 8.739424905275434E-002
-1.69649724637166 0.193020608003154 -1.77467682079903
-1.20473406658282 -0.956996314051039 -1.08110639422707
-0.259962742575241 -0.410621708483561 -0.324368968572024
0.351324141855739 -1.92012015219775 0.180562647000112
-0.730039416558897 0.992615106680681 -0.273434081880542
-0.687710134776152 0.381166473855987 -1.21873685208337
-2.06316071966054 -0.472355739426768 1.07023392439474
1.32618441425376 0.601421559845681 -1.60649571667072
0.425446872276029 0.409011605633743 0.544161390176441
-0.868956111138495 -1.06040816022874 3.928956364383971E-002
-1.17977046647530 -0.364958001827480 -0.605260338268787
-0.904785724968705 2.49029512004785 2.46994217838229
-0.773461402500324 -1.75462903279890 -1.24946751677868
-0.408144609694578 0.237491948823077 0.485502310569244
0.300514765055220 -0.154086458070808 0.105447886991134
-1.37582104959408 -1.02880669299793 -0.548784322825230
-0.252268780972419 0.115376659953120 0.325663501693800
0.853837932386739 -1.97605689547224 1.27879022170854
3.310988091431898E-002 -0.407348298404350 -1.32955448451496
0.182701369948356 3.09252207052646 0.318511577792738
-1.26025124254889 -0.753228975644011 0.513777131353321
2.15656541506966 0.220548115717516 -1.19786991973301
0.710368760810740 -0.198088594984515 0.577790816957718
1.17402648722327 0.462641671409140 -2.95977760177369
-0.199978381688631 4.02612945004682 -2.34811792930606
0.417838499461014 -0.341887491109512 -0.231305678021912
-0.451861487861501 -0.581648469677958 -1.58091629817880
-0.665126350688252 -9.114322370773799E-002 -0.207881664517225
0.813855278507360 0.500544452357860 0.405193952265982
5.434366751507547E-002 1.09018474935529 0.773614348388275
-0.652240496303707 -0.706577454877690 1.56706815056446
1.06942032096127 -2.43735409606646 1.32373330018061
0.219257369402557 0.457431300542908 -0.291586049746635
0.773016578312691 1.88308316413278 0.101242365859879
1.57218451922156 0.908830500995449 9.049530777730723E-002
1.48187931961329 0.130999551789043 -0.967923080470592
1.99656962512803 0.162575034400930 0.862251743624515
0.483946880256124 -0.408998472251925 -0.846401112631724
0.562794634144431 -2.22215750760277 -0.329243254588335
3.572808365334059E-002 -0.780844549016374 -4.908837520943841E-002
0.506352036683424 -1.06066573474678 -1.95904436425391
-0.509752943117484 -0.357106295233112 -0.609886822458296
0.324037171932134 -0.229533596673818 -0.282561132249569
1.49214438363619 -0.517290968328309 3.630803608181152E-002
-6.687482812213254E-002 1.64046603464071 1.12873642746051
-0.544159310462830 -0.201086690693950 -0.674303940877339
0.559109634886674 -0.882694688239188 0.558247570930805
0.572157087877515 -0.302522376375299 -0.564902226436055
1.34803264670763 -0.585797396256007 1.50883465807809
-1.44333451013622 0.300764696994520 0.106172452600140
0.309829927450054 -0.977991930262332 -0.454988350543874
1.11590476349794 -3.97309483149643 -3.04284349622806
-3.26665269603177 -1.36781101157111 0.118571285739544
-0.189118547736316 -0.520827126440136 -3.21349496290395
-0.334463171133079 -1.93248073996609 3.25454322416506
1.06620713341878 -2.62368686822998 -1.33861908001934
-0.914110128372454 1.00613473508836 -1.39452237966683
0.821906386011207 2.16373598985363 1.70860127975722
1.27799668337927 1.57295019724124 1.72910451194302
-0.116676874421310 1.25612096146857 -0.166065806630301
-1.73805928384358 2.65552766443287 2.65944942949672
0.200088916253911 0.808744105362272 0.259364170250857
0.238812046127181 -0.287351224127491 -5.410484892983709E-002
-0.142088144841444 -1.12463520873622 1.05083565782732
-0.732439417807316 1.14579047477491 1.23278031904081
-0.824932500576191 1.19107390463182 -0.944692154331548
0.686466569672934 -0.594881922345599 -2.48601521007769
-0.188404211287641 0.841280658728604 -0.207809872254950
-1.25567950006210 0.719261869065677 1.52916117276618
0.158249280623353 1.00742091353704 -0.359941145797540
1.14918925212327 -0.989771696203472 -0.318299524766354
-0.254884459609955 -0.980209278775355 -0.625049601541544
0.193753534854376 -1.63696794603136 -1.51451111410324
0.333758181180968 1.82020549849182 -4.640263998421311E-002
0.288696511879453 -1.79611632156687 -0.122391630698622
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
12.0621864790236 -6.22251792371789 -20.8062916341300
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.13326885173350 4.57371998333005 12.2952894587575
**************************************************
Configuration num. 185
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.631309863810729E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1952362417749 0.439702065986493 -6.456532947861640E-002
-0.467668737386689 9.72361983980130 -0.208789235079904
0.339340974245182 0.552511785047566 13.6059679799644
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67748790684828 0.497148651833944 1.20446403947055
2.35573542163933 0.640718357919823 6.12418397131915
4.04333222625377 3.05503041446100 2.89350269777692
1.64689399061224 3.06719349457611 4.51130813363595
4.85405208717774 0.698108604402808 8.02881065885659
2.46472775756951 0.901999375728607 13.1272509315968
4.17606977532458 3.34071612549402 9.53511221659751
1.82315671406765 3.22156721686244 11.4188275718625
4.63821948473884 5.50089412098075 1.13759383632041
2.07767717674109 5.62920130280774 6.15258221389618
3.88670984415492 7.85026673815166 2.75281000543964
1.57880267320368 7.90599004034947 4.32705335808796
4.67828961679846 5.71711122557884 7.61897977779192
2.24667824430170 5.84225683652432 13.1801844056581
3.94711586290428 8.10554050788827 9.43797981691568
1.43061514340827 8.02792110299582 11.2035528808446
9.86386797105746 0.853658311008163 1.14062080932080
7.19689164863026 0.877816494103746 6.28086859419098
9.11226912314395 3.30062447520245 2.82141936383600
6.69784544964880 3.28726597719625 4.60182067796639
9.95847044207310 1.09297795461262 7.67085114126441
7.52910924283507 1.04257446418207 13.0425892526556
9.41001494179685 3.51363470964466 9.47971724770424
6.91140545875616 3.34612308438329 11.1743758183979
9.55751939358491 5.73449490860575 1.16670323976423
7.33494947574055 5.91901832356838 6.07717146815959
8.78001652022552 8.29091267688119 2.74222923349027
6.33011121627980 8.20495973012022 4.33262215141071
9.72570527686414 6.04810025837400 7.85511394585790
7.62337272428363 5.88236344711754 12.9289468256870
8.95571005093243 8.51592761741041 9.35629662209979
6.65205839939293 8.18489331491516 11.0457842292298
4.51240166839244 4.62333941343611 2.51714527993486
2.42301637932740 2.19427766625974 5.72250670173557
4.41908439363590 2.05491458448702 1.67904355222853
1.51729835439295 4.66561243966835 4.96804284743526
2.48532413539364 2.87602573942539 3.16062214317311
1.10145826977484 0.222860722120147 0.752893962507899
3.48142420494640 5.15609167494764 -1.775299955877986E-002
4.44389353303712 4.77331831426334 8.96030526947508
2.48803873810047 2.41133203643029 12.5798190641226
4.63633062563209 2.23755951915323 8.43538692214414
1.85641323560216 4.70463039337004 12.0027428445720
2.53645209514694 3.18726644894780 9.99848757580963
0.756586335749405 9.96270733005607 6.92636534079523
3.60584803093154 5.33418479102418 6.58780280622562
4.01814354121646 9.40303039913582 2.39810317974205
2.22970092896262 7.17654701439236 5.57392420684627
4.35443979158645 7.06730650551301 1.50680800074851
1.81577073425110 9.51533683529173 4.54204295864003
2.25243972979741 7.42239227888491 2.88767633692875
0.986096761659852 4.91853927172813 0.906211634485067
3.55996512778712 10.3637303580539 13.3565272248313
4.03123872681624 9.74081569837040 9.24544478514973
1.85715958681632 7.26378358402069 12.6223573693240
4.40941496138523 7.28659379752668 8.15996324384853
1.56909093171563 9.67021603972119 11.7198836207917
2.27337941817349 7.86073502105739 9.81669608242208
1.12510369899515 5.42269081861893 7.45326652046663
3.35832712972935 10.1087304460917 6.61696387500892
9.20966112877542 4.90080656024810 2.58402675469081
7.14832743941558 2.47130569214694 5.86905868039993
9.56150775369924 2.38919256810785 1.53954631317660
7.12002597121966 4.85153695166203 4.84495918991566
7.51716486554334 2.87608845268002 3.19905109713366
5.69087734193942 9.95960256693842 0.479785475321825
8.73468589734958 4.93879074392681 -8.559284726491276E-002
9.55363084763553 5.15069062530019 9.21223160138739
7.28181711139978 2.52978242836963 12.5286577485159
9.88134564242239 2.64069949734197 8.13080082324190
7.17896018382356 4.79863781956471 11.7479227573383
7.86433081215936 3.10904048505661 9.79713688840743
5.96460814951732 10.1510376440073 7.37828167564969
8.79149631497160 5.50238880202394 6.69084288496668
9.08839112096769 9.83418549986204 2.39002829229890
7.17731891773601 7.40471743955515 5.57229220989284
9.22779134429270 7.30002450860035 1.45333909589444
6.21854428487884 9.73985148803581 4.74995079352705
7.21576372899429 7.90374528635257 2.97051626614182
6.11343921874605 5.41810833021624 0.506787400846299
8.26971543974819 10.0222741922393 -0.169879296951991
9.27939027751828 10.0141108341869 8.88496801408561
7.51196395632592 7.28275980394243 12.1045357747522
9.53694737031242 7.62870262320588 8.12324111512491
6.64821379422380 9.68414765639342 11.6455242433469
7.40723442565474 8.27647126720474 9.56520696173953
6.26041502495419 5.66403984910117 7.24914438223360
8.86931104700785 0.744116448055025 6.55731840796122
4.93733395373233 3.01400005951836 4.48903199254945
5.07853268119256 2.93157331481812 11.0603974941062
4.62223677914409 7.46906094842159 4.28147655670889
4.99531640479819 7.60560132896328 10.9512082595346
2.503123104483996E-002 2.38222362826358 4.40502239876486
10.3113699912451 3.20791142954603 11.0191377921354
-0.178300059474621 7.48964511695908 4.31766945859912
9.81247487886879 8.34194608612708 10.9362868607691
10.0755385955769 1.73556640383334 4.74165630994413
4.48804063652452 3.85518607722405 4.84326015313334
0.285520493303448 1.64028912047720 11.1831776299665
4.57101185181005 3.57522997809283 11.7819214362307
9.94576261272371 6.92721723582826 4.66202541161500
4.38945502323357 7.94246620734135 5.26326420668806
9.49514557875839 7.31069338061501 11.1191698004263
4.44326984982797 8.07525543318495 11.8331234984558
4.53129137776871 2.25123649611357 5.09513282406097
9.63452406836110 3.35527718681429 5.05111077701045
4.91091923887443 1.80206319519016 11.2474909906894
9.80680680488716 3.73018888729048 11.7937633850899
4.46556258710011 6.43123233248232 4.48583786737209
9.58413966884786 8.76250174081398 4.94573751829408
4.83041582948224 6.45337378673267 11.0673957607389
9.35393768684841 8.87550294137508 11.8021064348500
==================================================
Total energy (eV)
--------------------------------------------------
-810.895873289814
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.700099147257973 0.819046264649160 0.670014232148287
2.26107999340536 0.457011717150880 -0.622616600622863
2.34336184819157 0.608758134631350 -0.416786448875299
-4.173000245270933E-002 -0.134202332923698 1.87803341827445
-0.331397434005025 1.23627069169943 0.102431646015990
1.61552330531053 -0.211332333706731 -0.385943822771061
-1.47521803041152 -2.47619922258884 1.03442652350733
-1.39636043849953 1.68991532599845 -1.32699599808689
-0.971460449976121 0.137081655788964 -0.517954097179180
-0.980666376056160 0.773170679818862 -0.121505692754567
-3.95225060472582 0.847489750566726 0.776179751341294
-1.17576317234932 0.467461165993391 -2.80401911827773
2.07355890887097 1.31483955494774 4.04928799347888
-0.358132030772002 -3.40381558720913 0.372181592384105
-1.33704123926956 -3.776438102767211E-002 2.91224494928885
-0.611263912147362 2.35799142246859 0.946010993235328
-5.47124838064448 0.353157103504566 1.93942649733411
2.99272373911997 1.15532445835198 -1.63360749681173
-0.287636612371274 -2.18627754413493 1.59481265177908
0.479271809283819 1.10824480689838 -2.70753967554929
0.363110328234336 -0.309609120382648 1.74458045647769
0.313583084580680 -1.45567127116566 0.922769523866332
0.794105225023058 5.673795636264640E-002 -0.604926342617410
-0.577864764012528 -0.951915905518569 -0.894938501244589
1.51903058778171 -1.53590245711438 0.750165727601977
0.383682821057891 -2.07179770279847 -0.777339757317338
2.82893579748343 -1.89951859855642 0.659771425079770
0.546281231349712 -3.22592785286925 0.313666877904786
2.37079056410997 -0.397870462279324 0.690819667703750
-2.68356639404992 -0.368425624967528 -1.14217185783973
1.92536711297289 1.10967825821404 -0.139178546395190
1.38355551309133 6.379728966121949E-002 4.493523579122411E-002
-0.583973119853664 -0.182241383388844 -1.31246156267974
-0.559930559236606 1.43473205102037 -0.373974787823436
0.261710706753589 -0.360740986118161 -0.775320237468061
0.902688066874182 -0.555790660894012 -0.221054800760742
-0.901969413586337 0.302460396275640 -0.657070155492758
3.37475524878646 -0.764356907411735 -0.722513192993968
0.556138884541616 -0.182385905189745 0.430764898339936
0.523730998176541 2.30810603229393 -1.20872606751599
0.724635474827297 -1.25148504323472 1.61668041801593
-6.377714395095886E-003 0.956166272703171 -0.845089169717388
0.678753383385150 3.19331063918687 1.30701368067151
2.60478417106550 -0.145966354719308 -2.21756287264867
-1.46929032731943 -0.126296017362806 1.10992911092997
-0.976133742803993 -1.28152300827089 -2.14471188045221
9.178467782345341E-002 1.16129143689414 -0.562736786841213
7.349315503152117E-002 -1.89867196158951 2.24126261223954
1.66457808910930 -2.00424303575746 -2.33974182666041
2.613510032935965E-002 -0.171362299416233 -0.123656052280570
0.613469271228766 0.800988498122658 0.687147765671847
-1.29175227733914 1.14618718534255 -0.214797108994069
-0.380659252431303 -0.255555887641265 0.807693349904692
0.373609481101161 -1.57941878656179 -0.308579309673491
7.396122186274440E-002 1.47657267346684 -1.47283798105296
8.441934911968470E-002 -1.07761372496409 -1.49348485782536
0.118127123922929 -1.67245956491849 -1.04057937380925
1.58332790480419 -0.410583726957467 0.179645461335923
-0.408997133101782 0.385418976100140 -0.162780007199333
0.276190032461489 -0.799020574272560 -4.749851070655056E-002
0.303030657193898 0.771289127430069 -1.38656972398101
0.558392863191248 -2.09913715396588 2.27897154282546
-0.110947009886588 1.01591670389180 -0.578446329703704
-0.260411443666741 0.689666336525968 0.463448017482508
0.628909317279089 0.417022352832339 0.438316383073130
1.24221920333557 -4.132453952802766E-002 -0.440077807690055
0.243954034451064 1.45207021802338 0.831080498347677
-0.316617801509684 -0.206920629194674 -0.508937305205559
1.06362819990211 -0.670792882345887 3.365086760951141E-002
-7.535068282379416E-002 1.33542892846046 0.536153389341065
0.524623414085655 2.42481099688101 0.793829878709059
-1.81346269632858 -4.124538378525125E-002 1.09082592497936
-1.64422191780129 -0.154880856650260 1.02628707903047
-0.779499784225134 0.249148640317328 -0.865404829887534
-4.959697284261200E-003 -7.160077578304447E-002 -0.948173222295783
-0.271605280022185 1.92765813459741 -0.909745194725846
-0.110157403876203 -0.261929023713034 -0.418399105208763
0.610371559816681 1.40715517796974 0.887883233965965
-0.455557276173491 0.799330151984264 0.549657015310204
1.19218828609616 -0.578384142007717 -0.688004637645851
-0.248145281606745 0.223877884271582 -0.362679458101867
-4.917125012766985E-002 1.40467966654971 -1.21274669383241
0.459245904808022 -0.171767708426903 0.537592525045278
-0.276527989994511 -0.656883400997844 4.055244351584426E-002
0.681851403923032 1.56326224339410 0.881034832453017
-2.20723235912241 -0.812579204718636 0.774572639539948
-1.40525216617481 -0.445558253274659 0.419137923201369
-2.12941902631907 -0.840709097250831 -0.881544814221920
0.363064550535392 -1.86561820404955 -2.14882169429012
0.812868952264636 -0.625943439476365 -0.586770072286270
2.55441462815686 1.12105176708236 2.24719549512060
-3.49675680824031 -1.51985919976735 -1.954381670400944E-002
-2.37475690103373 -1.58474380146187 -1.14644042980883
1.03543484159128 -2.19531079969433 -0.728805493371048
-2.69603138647244 2.17301776234266 -0.694409701294994
0.252933887950275 -1.10647887595054 0.600379717548433
0.387466252143629 1.56526191428728 -1.29641040893350
-1.28045252148401 2.90015405807929 1.49284070098105
-1.07067997925667 0.920425242257573 0.291423237917888
0.226356680088626 -0.212925381788925 0.781738399377796
-0.593280152669901 -0.260253493244407 0.252153949177250
-0.835754812112800 0.226101492939170 -0.752192442076516
0.382305946425270 -0.532808983742179 0.360192189864541
0.610524120330568 -0.449860359712003 -0.678129963454515
-3.690117695230118E-003 -1.22829248196787 0.843954414454393
-0.514092553673679 0.906955060606748 1.31845942681390
0.204615682850803 1.70070447979073 -4.681391377722932E-002
-1.00617168066597 -8.217094751638196E-002 1.26784724132675
0.551804953213302 -1.03723887722654 -0.115013324920290
0.473460009312691 -1.59377781160887 -0.291661851819637
0.524167586842229 1.77504182407292 -0.197564095284833
0.291929872162684 3.204408146578341E-002 -0.606944041766722
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.93731601732075 7.91526572242339 -6.37464276692851
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.2029120382647 -13.2348889841417 -1.69040910717886
**************************************************
Configuration num. 186
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.555229345927907E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1995052938545 0.438258072493696 -5.829459617429353E-002
-0.467835338017732 9.72446870799520 -0.213488226009724
0.339278910051643 0.552410732710942 13.6034794993681
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67444415410335 0.482525326850779 1.20325116371742
2.37268328442603 0.658909951066122 6.12891458631671
4.09671651977685 3.05973210165900 2.89250341590427
1.66581868494674 3.04401482279887 4.49542379801884
4.85664534727575 0.733522000086350 8.02418429481515
2.48942934540966 0.917137433418223 13.1467331012847
4.15215927938028 3.33041077064618 9.52345910234570
1.80393351961083 3.20585540310689 11.4171575939135
4.64819851393104 5.48803083478987 1.14330466127646
2.07198220039325 5.61771809201892 6.14820229745839
3.90516134853595 7.84610765471308 2.78972020390831
1.59079009333001 7.91763016539616 4.30273163718806
4.66505703784611 5.72820095164003 7.63826393880006
2.23989591603819 5.84674877830324 13.2030801205752
3.94446679032188 8.07972175465968 9.44579859058889
1.42374462945114 8.02217032779929 11.2205823535129
9.85759118961752 0.832924197574976 1.12618348825545
7.18846517954625 0.890124747292880 6.30954552269115
9.10639112146113 3.29765303279762 2.81898122052919
6.70260134798716 3.29887860252936 4.58234548069219
9.96217821662878 1.06967180277996 7.65305994729753
7.53627162619768 1.03144637704528 13.0427221450633
9.42833337081138 3.53118452912233 9.48678449567589
6.90757333951200 3.36578293772962 11.1710845452334
9.57682412678809 5.73908785096512 1.15909297242955
7.31761453458287 5.89537198256382 6.09455698797596
8.78788366941010 8.24152062696746 2.71189674401118
6.32571511317431 8.18038763797851 4.32304540898866
9.73197211288950 6.04356250368599 7.86598244322520
7.63399315922690 5.87395745917045 12.9183675996529
8.95772770069330 8.51985121725264 9.34297979155971
6.66514100696406 8.18494380567885 11.0276958340985
4.48744528872228 4.65177839286956 2.49100481467960
2.39916462815244 2.23075306736004 5.72172399234904
4.41919617432885 2.05659394878589 1.68704734298768
1.53634439808026 4.68618351891369 4.96641925168417
2.48548342428545 2.90288928742189 3.17572017015141
1.09207414528697 0.202724673919782 0.759478940809179
3.48427409661988 5.13519488928858 6.442474575312884E-003
4.44192956929056 4.79994658109059 8.93592917057975
2.49341302485856 2.42370723945082 12.5549195321976
4.64098027955686 2.26543079955852 8.46379920638110
1.83183134594824 4.73714273952341 11.9985802331175
2.56814791371190 3.16523463219570 9.99108411701713
0.733281283880652 9.97122725557728 6.93031164181501
3.60381148610038 5.35920289342144 6.57343868993565
4.02678118409980 9.43287635915968 2.38103225102532
2.21014932104207 7.18451347281500 5.59077846248074
4.38680467214540 7.01970521985179 1.48012179755398
1.81503112215098 9.52887644987386 4.57800448503215
2.28189899067993 7.44138253199276 2.88980688103263
0.974593589216064 4.88879708509632 0.882703027512258
3.56067098080024 10.3417138055737 13.3570805614171
4.02006915396102 9.73196469492083 9.21581704633461
1.85202724987337 7.30167332742575 12.5892443811757
4.42216172256450 7.26740973750834 8.13760661268946
1.58191013500245 9.66431308827333 11.7048416651441
2.28532890587086 7.83905451931427 9.80022951148323
1.10974366542261 5.41125659022925 7.43405734129046
3.36831631230982 10.1004083250835 6.61153317788203
9.23502475902550 4.85051409975178 2.55633215067333
7.16208189114566 2.44970462003423 5.87736729910548
9.55134902068715 2.37799940134442 1.51987561152432
7.14197012916529 4.86470230045046 4.83883202903713
7.50307457231439 2.88860776048778 3.21838800700472
5.71571581296292 9.95079807639781 0.465208192751342
8.73026231750930 4.94815114493957 -9.335771701111069E-002
9.50096248652318 5.15648093299961 9.24428631115482
7.25010940522126 2.51233607010027 12.4917586389121
9.89358397851132 2.66661848191879 8.11829000550937
7.23389330657213 4.80810290559078 11.7045721898343
7.83995223846177 3.12496815784458 9.78164439832751
5.96088720688161 10.1177153272260 7.38680675611501
8.78440313723015 5.49884943863929 6.66882236591693
9.09363101798010 9.80835517570248 2.40695713613381
7.18453384891474 7.38492076880049 5.49427790302136
9.20580010265114 7.29200271355101 1.44878464043117
6.21951196322702 9.76035095337619 4.72690479382683
7.20595305061029 7.90359132190771 2.96292069857948
6.11512081213267 5.42643318480741 0.497768200571771
8.26559153494776 10.0115056440318 -0.173495582608178
9.23711288397381 10.0146772294098 8.86907727657930
7.51199105607141 7.27401051310503 12.0932654025198
9.51951747194419 7.60625654583259 8.15462096061491
6.64040442509202 9.65595316925978 11.6340312176811
7.39523213955542 8.25252397367344 9.59399469940918
6.28123242400703 5.65289483475477 7.23080485752435
8.87436900851614 0.724418773309068 6.59103067778673
4.93999717139971 3.00769342048987 4.50237399637042
5.09407795698134 2.95363153029232 11.1017233783465
4.62830539711393 7.47677575789157 4.27084312960963
5.00037122391079 7.55083468689540 10.9790791999839
10.2011903716098 2.84230406368676 4.34580646867605
10.3540329250201 3.20477833529162 11.0059492989647
-0.207132191363889 7.53626371227293 4.31020656542746
9.82132485249421 8.35015697010097 10.9000931763116
10.1397278681918 1.89464964333254 4.73649628880879
4.36465061830303 4.04976826360199 4.77633903172173
0.282198090285023 1.71759141856582 11.2695152962032
4.57702156216268 3.51745976302440 11.9059102303398
9.80102092858012 6.89457392824335 4.55169638919666
4.27980063237153 7.93261905618071 5.15531993783465
9.60939474726288 7.19448693221813 11.0991495283892
4.45856426440027 7.95893412441030 11.8293472677262
4.37639422963165 2.15190688691517 5.12368143263510
9.64953827916485 3.42860863825465 5.07551477589251
5.00864430247353 1.89606547344519 11.1919819252226
9.77063944384907 3.60467650236505 11.8976174953321
4.54613016939196 6.36916133628366 4.66832350670612
9.72085618138530 8.74722538278420 4.99237152695801
4.81155178550708 6.44815893638950 11.0926088717506
9.40989841998437 8.87497329164421 11.7134734285358
==================================================
Total energy (eV)
--------------------------------------------------
-810.750113073631
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.542087279863033 1.39732148729676 -1.542170356757397E-002
1.19470318949943 0.626802315253077 0.747991831933693
0.383602577979434 0.970424774366399 -8.314820496066377E-002
-1.68948730496531 1.60071331135321 2.36779475399486
-0.229185755050956 0.281464805112650 0.742641525915563
0.431730845046930 -0.901667088634332 -1.62437146861596
-0.343994748651155 -2.495122449973530E-002 2.58263265046947
-0.166662717339497 3.81501430785082 -1.92643541811266
-0.609063368268604 6.066911868375497E-002 -1.77350331442745
-0.865699804601526 1.47577119702911 -6.734120194708272E-002
-3.04923833119418 0.331098839237579 -3.60418930696112
-1.88890804254517 -0.226652025554786 -1.30631956644795
2.72552693916005 0.941310666925256 2.50926328317977
0.253275860558643 -2.33401146971884 -1.24857997818651
-0.976635224424619 0.175075234925383 2.43786103959490
-0.253156433637651 3.10998985748272 -1.40087613190487
-5.85807091925239 0.415685674840608 3.12052637610942
3.29047162613049 4.683816648937972E-002 -2.55585337967642
-0.180343286775543 -3.53570631658324 1.49830858222961
0.538849962250615 0.728286424172998 -0.373165016228249
-2.833787430923390E-002 1.51651845726674 3.36699498408364
-4.835951170302130E-002 -1.25192102113137 -0.170856370472640
-0.526120663466627 -0.931282466047870 -0.824854912503167
-0.539226835618603 -1.02668561350197 -1.57335665374996
0.734192553447989 -2.40305793929726 0.518350171363627
1.48839249210342 -0.490328727927710 -2.25955685089104
1.85973133582778 0.207375193795619 2.10476585055386
0.947675434342243 -1.08162726590640 0.557785094847546
1.44758072761078 -1.17077437079194 0.160079269639651
-3.29473002457715 0.229462427934064 -1.57752732517759
0.780339780712673 0.876424771180002 0.479964696711622
0.271890650818474 -1.21037981340557 1.16023656628905
-0.459051332691304 -1.59763901596303 0.122713698048001
-0.113476090089109 0.104780522829801 0.515575388792609
0.427764093727647 -0.858209808341717 -1.30292908625642
0.661358558868705 -1.71481927937863 -0.993025328830500
1.25813151152633 0.114808912088081 -2.08570685248745
4.18944168422518 -0.634244683257229 -1.19912648100296
-0.242820395671962 -0.153715559634570 -1.200030863618325E-002
7.470717787991238E-002 0.311784377607476 0.115528022614863
1.16372970963434 -2.15717801626972 2.71157773696581
0.448687914926961 -0.280667661384475 -1.98696122948541
0.751989147400123 1.94612747853239 0.865748271920907
1.16190120518152 -5.931422871482055E-002 -1.33941168807483
0.623968540691713 -8.165673691781035E-002 -8.305239618732266E-002
-0.464888479616645 -1.30268477801402 -1.79788869135792
-0.108812920052343 -0.887077007043056 0.680063270439397
-0.158444008625238 -1.41976155997161 1.46819377650699
0.321863316851600 1.33695628249223 0.461468522078339
1.758823637651748E-002 -0.705956732280694 -1.10890426257723
0.408432607692852 0.718072878871182 0.380723127157640
-1.42209113105348 1.43535823693183 0.438931278319411
-9.935790683510076E-002 -6.917141918529807E-002 0.899679582896356
0.445109766513728 -1.72875683657335 -0.269924178822844
0.833613791300761 -0.888851076181809 0.830231738521373
-0.160061974665728 0.186107473172335 -0.591134773152623
0.361738290574826 -0.613523089389711 -6.244730976107938E-002
0.989153028347775 -0.372306299454608 0.852120430876638
-0.524420777947460 0.326993360095605 0.325184774116021
7.016031069434354E-002 -0.285590011784243 -0.181718684089706
0.354542001165586 2.45619811222323 -1.65979523836059
7.931386289031045E-002 -0.588383265967125 1.13607202014153
-0.231790925047402 0.962721547323986 -0.198397252167714
-0.585085005920515 -0.163207610687338 3.035525093836885E-002
1.08283313155328 0.198442573646331 -0.492713821222114
-6.178451433571753E-002 8.593872125821510E-002 0.314361595834506
1.02824768888561 1.41206432288798 1.34349576077603
0.192744716920164 0.423202363106548 -1.09520947942357
1.55141285490831 -1.30156251132839 0.843991305267035
-4.423868691928384E-002 0.430296700981753 0.562747675811634
0.574544698236357 2.65261326134694 1.29974569830908
-0.763969763090741 -3.875214242160654E-002 1.00460928818917
-1.77426485535174 0.183905075881046 1.05437470612863
0.194182646482589 0.556727717499951 0.155680456424186
3.873920111990982E-002 0.227872582599270 -1.94939290058606
-2.167907024301733E-002 0.702046767828886 0.332146441202260
0.440720027212759 -1.01906041259770 -1.05859748451157
0.738770020876071 0.513724771831127 1.20578383305661
-0.243187403259950 0.558822335156304 7.550072051334028E-002
1.51795666766315 -0.955555168825027 -0.870257490220999
-0.128390965146815 0.151440599077482 -0.574132321754431
9.117654573535923E-002 1.53186023467703 -1.17536531149979
0.659084143657807 -0.191728273067836 0.736168370037958
5.435363183830704E-003 -0.711911468356431 -0.656182799683723
0.805393742180389 2.65380261533755 1.48751010510500
-0.808590972345311 -0.515931624809026 -0.728065799075706
-3.39074149176802 -0.540871218204503 1.82810209839425
-3.24506531092722 -0.966055620203611 -1.85931444890110
-3.59611052912682 0.324401056565860 0.956427354352587
0.130995612651804 2.24993260406182 -1.56162877921256
2.95166545208891 -2.79858285379075 2.95422588687516
-2.54474704749868 -0.721306297417638 -1.55107238646954
-1.58949314796784 2.85935462498125 -2.05344788654506
-1.82963538947013 -0.142465877929191 1.41340157918020
-1.43565954217475 -0.781941184384829 -1.43408080125410
1.22755037160463 -4.20071090607392 -0.242522844133280
-0.332879240808478 -2.76337891930471 0.293546661025464
1.38871801015636 -2.21707845559860 8.093677368951938E-002
-0.611825010650887 -1.26992737869349 -0.191402776079199
0.481963457951525 -0.436806834042317 3.256167038876989E-002
0.277280518649796 1.20702796583275 0.270252504409210
-1.01500682524545 1.25944069099406 0.987092794718472
0.336277643182814 1.91144239925995 -6.207716595967348E-002
-7.154232865378385E-002 0.428586329424733 0.451912002264011
1.81817591336721 1.91146490112144 -1.04047106109594
-0.116748067038817 0.500591890085103 0.688222771989990
-0.234170649484553 -1.11091470944546 0.434390354791766
0.318506027397589 -0.334518917772340 -0.838660403397972
0.494157718650349 1.72357760400767 -1.48602285399447
-0.722024358036297 -0.573604284729032 0.296335273729506
0.617473704924125 0.624085637327265 -0.300705060650230
-0.794152843179573 0.756495901789860 1.19616379217204
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.36765210943182 -2.74825574222617 3.60709065301522
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.3282210993077 -11.0796616896922 1.02947708030509
**************************************************
Configuration num. 187
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.569416302232464E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2136641444038 0.426736878724348 -3.297745587774023E-002
-0.468951369141825 9.73082199503482 -0.243786708816615
0.339183686314160 0.552255690316514 13.5996614779045
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.70160477049975 0.533664192365449 1.24402113043386
2.44817192669932 0.747956504337776 6.15238954715998
4.21495111121691 3.02828956221390 2.85133491187943
1.64753884541678 3.01494062569601 4.46632110702936
4.88122195580590 0.811288640356113 8.06683527674429
2.52982229604789 0.874440898811657 13.1451621622450
4.18922641241285 3.35183485917693 9.60134414512027
1.74257187732990 3.35564788754311 11.3937613072848
4.67330711604036 5.42584706119495 1.10366416932248
2.12915629334641 5.62403904328232 6.07927006309049
4.01642573074592 7.83063063587072 2.73742419358459
1.50778564273612 7.95816562978101 4.26789513444150
4.66928401493784 5.77513454658748 7.72058553977395
2.23082839667936 5.86241392433570 13.2289621132975
3.92508917677943 8.01126178122570 9.47367249172208
1.46288100663618 8.16605538268245 11.1498494698052
9.75520163468291 0.767683718840019 1.23092294512016
7.27399919710064 0.901959095803114 6.30528514400210
9.09241183667230 3.14218108828170 2.79585758807809
6.65679158459820 3.29736216660082 4.63107334389353
9.96855165690994 1.17569997145529 7.71885876047838
7.50431236305428 0.988859333726368 12.9686182719613
9.40266198175319 3.65287049078291 9.49380550986372
6.92244567152266 3.41557399266122 11.1145777677792
9.59531250819715 5.69406762656128 1.15944916709904
7.33267030393347 5.81553200328945 6.02438347029713
8.86803615261743 8.13564750117920 2.69856851911340
6.37536449543951 8.23619346783901 4.37913113597224
9.83044136103490 6.03364559743014 7.85056135846339
7.61917098643204 5.88639324559545 12.8945425238798
9.02024105099786 8.55556824116094 9.38499694972804
6.70375867065222 8.08491576733195 11.0669375052035
4.39931036935742 4.51906445566914 2.38879847486961
2.43969798501277 2.28485164424038 5.74966585079164
4.46792836802547 2.07456883533782 1.58385011634850
1.67651226211565 4.54929573139181 4.90291488066629
2.56251300883655 3.03505769143249 3.07082855230063
0.588301141702636 9.79062039524372 0.473685072951916
3.46377571592612 5.05482971712970 8.409148516975988E-002
4.34836876045022 4.84579416176820 9.06896762888831
2.54423076634392 2.40947617447840 12.5532061228624
4.78992403529151 2.41024379781513 8.37396025027336
1.83509639582812 4.87329348254613 11.9903800900818
2.52741404094117 3.03941887760400 9.91583365202872
0.757765837311076 9.99158468510245 6.90818245870744
3.68079084072224 5.39901189481622 6.46778513709894
3.94000497257711 9.39788441779372 2.36236488611923
2.05058539725361 7.23753728525425 5.66884374814393
4.46324047104056 7.00259261362388 1.53429255596466
1.67867232501896 9.56082295753670 4.53820180337884
2.36514665965861 7.44837618378854 2.94638102950819
0.929398607950267 4.87375481408402 0.794713285313673
3.23933634057438 9.62629406603424 -0.157905086740932
4.13425737511171 9.56770876861362 9.04856578573311
1.97786292092068 7.29134707381029 12.5182876266002
4.44333033423496 7.33474970814637 8.11298978040522
1.65984890901095 9.69459571275254 11.6252087140442
2.28631131272983 7.69669583972940 9.81943789030876
1.06930980298449 5.46228697841525 7.38041221319174
3.41826166036347 10.1583700632593 6.56944558414332
9.32113209537490 4.75729380233454 2.39139313514342
7.11937186547110 2.52646222336150 6.05305017918336
9.59445461225560 2.41994221300797 1.45185513633431
7.13297877000978 4.79162969216847 4.76454505946608
7.53708879372263 2.86896090003177 3.19703295911120
6.18608314024644 0.305492533903095 0.626725086398843
9.10714987004480 5.57581644789244 13.4378466969551
9.39424983640075 5.26665964538111 9.28459317537908
7.25329436073587 2.38697100870331 12.3121694122659
10.0162686626806 2.83470174603442 8.15798264576469
7.42932070741381 4.89987381059589 11.5914179898163
7.72788183851390 3.17077470999115 9.71055980769313
5.86244417453666 10.0730171435032 7.36032976471029
8.82782058149794 5.59974538236047 6.65143550378087
9.06872735466386 9.74941532810683 2.35331197880401
7.25012505465819 7.18876301004938 5.32348211705343
9.25299090956018 7.25825091211028 1.32448612090166
6.22530729456691 9.81757229580949 4.73403568360798
7.17409670025241 8.00992251278785 2.91551758652328
6.14363674475615 5.46292485774154 0.418633726922491
8.58590379634835 10.5926859183266 13.3163505134384
9.10796621544858 10.1520791081867 8.82768700308506
7.58551322896537 7.27982027337239 12.1305472924090
9.50065701465529 7.55603806138523 8.18655028308075
6.73143823907536 9.67166119106999 11.6415543037674
7.39218028496733 8.17241809460009 9.49679772650745
6.16275837570190 5.59043429302003 7.18982757854037
8.32464121626735 10.3520684178563 6.46752370822935
4.90831753889420 3.10741872779496 4.49765673589096
5.13856882154891 3.11362887026764 11.0287666969220
4.72684537613219 7.46999479276180 4.47070469604915
4.90596049992133 7.39805518986875 10.9023116463067
10.0485903282076 3.02344303266465 4.32128563003173
10.2398381422038 3.06000022891820 10.9986775815726
9.87031872075465 7.97154237102264 4.10999340681652
9.93808789756364 8.24827837467077 10.9396824107688
9.78252316454230 1.98368325711071 4.57577417176999
4.45910771759874 3.98114670022260 4.94289609964750
10.2955214048963 1.95997074362448 11.1319583460232
4.50043559977329 3.48121699543517 11.9096231590872
9.72554676217299 6.88183741077198 4.46049139894477
4.23423381219398 7.96430738639239 5.24512544287379
9.58495488122317 7.21549177091954 11.1596044849312
4.46700257096691 7.83397198055396 11.8304132693896
4.68091739821826 2.18209179627797 5.18680007471557
9.42803359508699 3.44872705138874 5.06633134104759
4.95102941155467 2.04835758367039 10.9881216059529
9.60890604020688 3.51717958311447 11.7965589431468
4.65431731854383 6.34226409429471 4.55866731718088
9.18094418549362 8.66657569953530 4.68247597892769
5.07255057314300 6.28446073395830 10.9493144468397
9.47901673233559 8.83978007847439 11.7740834929454
==================================================
Total energy (eV)
--------------------------------------------------
-809.951731399513
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.327972731653847 -2.02207122529149 -0.922531660075857
-0.917236655791507 -2.30338515383572 -3.638749177079086E-002
-3.06295917755645 -0.455490100252434 0.597769116529293
0.264872554638861 -0.290674544316669 -0.776017769666713
-0.573803454117933 0.100289756648289 -0.640466000110176
-1.464085349858956E-002 0.459148398316470 0.185974839805519
-2.38269170045395 -0.346731799901223 -1.56814771095675
0.398245481786751 -1.63853337650190 -0.291429209531841
-0.865174237784351 1.28609984079349 -0.841904262846076
-1.73623535706272 0.377112483116958 0.187107574651109
-3.51656127960703 1.04125578759531 3.78303410498004
-0.719333698121064 -0.386625070428718 -9.839047855050986E-002
-0.481402297355488 -0.568044445591438 0.903014306349869
1.42211899248020 -1.076710915092732E-003 -2.03056210866822
-0.971641055623305 5.631056667525879E-002 0.685608884008359
0.666801642126337 -1.85171718529566 1.64162372303560
-0.290799763632282 1.33564905661211 -3.75040359493931
-1.81426579271875 0.212130554281761 1.57789050721590
6.406952989525680E-002 2.79080069746700 -1.695066445991433E-003
2.16363606065118 -1.75524422114812 -0.967947197410595
0.984652241719504 1.20365252460560 0.554766816991701
1.98159551643314 0.663564189319623 2.52981565156924
-1.76296220400898 -2.27253663347926 -0.290328004308573
0.413009309264120 2.997620214788613E-002 -0.239649862095656
0.542796930423672 -1.89683249640086 -2.31374208113756
6.641925214409909E-002 -2.02233963344416 1.80315532718216
-2.08383623477665 0.613389435192714 -2.45347682986662
0.807769430629186 -2.43985202894404 -0.802198889352969
-2.86230904454607 0.251057309670512 1.48794700379441
0.600549743307945 -0.951277404878402 -1.33383888448001
-0.890253872058727 0.767290392628138 -1.17475877109178
-1.12453029076371 1.67046722338338 -2.14632457091317
1.77151460853464 2.27417962008888 -0.763847403847004
-0.831402108433787 0.785175105134971 -0.879276462041502
0.474209059781114 0.209199550627486 -4.879399356344726E-002
0.349435340548473 3.19629701716796 1.54698536443512
-0.990874846453456 -1.49488833579438 1.08123933399741
0.464238613582381 0.310871041019384 -0.194144358969071
-0.338971279495521 0.231512519959012 -0.737764315219078
0.238944755518880 2.39603755464639 -2.00408071258143
-0.494185143122404 -1.082965774761855E-002 0.175341159709640
-0.653162425344955 -0.604370628566074 0.294366558244921
0.216869990474889 -1.34339570345256 -1.25976912793657
1.40837983548306 0.910217221000516 0.669373125855694
-0.810567199977147 1.10637312072599 0.385895244965177
-7.219175232449070E-002 -0.646407188546596 0.519965528206552
1.06701196893858 1.19099945182362 -0.245869247688357
-0.462276452511172 -1.28256153394683 -0.575442652489299
1.61398670684409 -2.28822323606065 -2.48090214106069
0.693532631861029 0.758351455921109 0.483382900220619
-0.240631620142285 0.343593444147996 0.779495244243921
-0.912453136821321 1.05699758367671 1.59885196226917
-1.15952170473319 1.02337890243899 -2.529145047633629E-002
-0.946323030056171 0.387922991435738 1.96407136806845
0.176780861878001 0.956373224078118 -0.101659086439823
-0.196760716569997 -1.29246698320512 -0.835889001350829
0.407889089912074 0.180980429654418 -0.637235652876209
1.53947431768171 0.766409148368625 -0.395045157460730
3.78102894176493 -0.697498901933368 -1.59661494278460
-0.194246567734066 6.712744149541690E-002 -1.953953059205404E-003
-1.14112801919332 -0.480570109313379 1.63057295459526
5.591357629861615E-002 -0.739886979905865 -1.03031325223044
-1.942537594368055E-002 -1.99875035621423 -0.272505074376489
0.367634336777013 1.75270028701648 0.922916882206368
-1.43087674904117 -0.533746953568276 1.19704113106706
-0.870024288452829 -0.114143300163483 1.56572144868900
-7.416489967379041E-003 0.945348627242943 1.14416082888522
1.08327212596769 -0.150652451664554 -1.29970221330702
0.840639341727620 1.60112007931028 -5.944169721397957E-002
-0.688953027635809 -1.21810756366713 -0.688289559786568
-0.880624431388371 -0.338260788027802 0.868029835903343
1.41185035679142 0.356838557007376 -0.235568493037728
2.41248780360794 1.04372125801044 -2.11121921926201
-0.903717308378201 -0.574305397744374 -0.515987957054592
-0.435770416911318 -0.751839547794999 0.731904614953149
0.128447925214040 3.79752303972915 -0.236347123471552
-0.258954310146618 0.509893246454763 0.906486822480997
1.21159058736300 0.357930789719770 0.697206383338483
0.982109234611347 0.388430256091677 0.677132836475912
-0.676819626630172 -1.24648940705486 0.756959447590943
0.482795506673649 0.317772282637468 1.10740702241736
0.438895731585500 -1.73980926829023 1.56131780964604
0.149011529061461 1.21133795901985 8.426506894973174E-002
0.337767977195698 1.45581768230793 0.107663312967960
-0.645590429775908 -3.52175198226831 -2.59209780795873
5.864395127888548E-002 2.527617806098417E-002 2.35165297470551
1.50326404224058 -0.215019733259750 -0.890319867079163
0.876126203626162 0.307762366973194 -0.908017119406131
-1.509668835494363E-002 -3.34825016131916 1.27268312493401
-0.977550316278059 0.702517925132693 1.85145682981486
0.831234275686252 -1.02451496866284 -3.34710166546145
1.90768418373647 0.851108021398381 0.867893326174546
1.04668010480668 -2.27894707135122 -0.453193794823933
0.738835362511817 1.32520747681821 1.30813818605096
0.595539285673651 -1.66645794055480 1.72335858051277
-1.77409626659049 0.162347906545325 0.247399189863151
0.789667003736206 -0.606913232440385 1.392935576600577E-004
-0.377471264488250 0.379454254486382 0.319967340147428
-0.157039848313389 0.469383169911415 -0.251195841439351
1.21627338452134 -0.368791970719785 -0.757541013782911
0.167712246696821 1.44799545072784 8.254237265584219E-003
-1.25448428467304 0.843679533575061 1.30445506458186
0.804032689979876 0.228958202136535 -9.511571829816437E-002
-6.089636028870592E-002 -0.663374433120767 -0.138964663980694
0.183792034865821 1.64843479501723 -1.32295691700668
-0.277171601916652 1.48793803278488 1.09120186814933
0.433120382407654 -1.09347281686283 0.785624914236716
0.219972119309057 -0.471539242943855 6.907511057256933E-002
0.422413658066060 1.24272996297816 -8.689099819996627E-003
1.17994183821789 -0.602720196836943 0.552304496826913
-0.691282500592979 0.883618835379459 3.993675670210745E-004
0.158414652975054 -0.137052591607671 -0.453739795073701
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.7206370573250 4.51904071208962 -14.8282157000303
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.7333039224493 -2.16945753958691 11.9719117603230
**************************************************
Configuration num. 188
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.569416302232464E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2190084248855 0.429232738734186 -5.136410003440839E-003
-0.470380865819340 9.73659050030718 -0.286785251798479
0.339007634813118 0.551969044917078 13.5926026454384
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64570459171803 0.529844882545125 1.25935304107758
2.38365729700650 0.724413296901513 6.20080993427712
4.09348709992170 3.05239128415806 2.85158587797837
1.63518291852464 3.05953791107930 4.36803912167331
4.85874712531363 0.803926296612602 8.04382638352334
2.60333896191167 0.922079894229878 13.1058952765475
4.16643376111417 3.37232427923391 9.53454201732587
1.73180795065872 3.37639599703786 11.3327092788349
4.66250023247604 5.44407256801282 1.03643600997614
2.11635478894660 5.63059414419142 5.95487903352016
3.93866988367265 7.84204909797774 2.78144967982091
1.40879779458911 7.94201198580366 4.24725555548220
4.68237075655142 5.75732204646329 7.69130467695137
2.30739969528036 5.95232407989603 13.0849343887929
3.93521775193512 8.06743155521480 9.46425765932374
1.58336996851692 8.17216858891505 11.1602431388723
9.71812174134565 0.808075794715344 1.09702165119344
7.32734205631669 0.956378907867192 6.33701081497793
9.01721318727129 3.24097535267137 2.85854058804650
6.70853771318786 3.24329502175411 4.66383046675657
9.98510397377059 1.24711589531827 7.81145947141546
7.50917779824439 0.995351746291742 13.0172064850551
9.30769656221866 3.63456561109596 9.51105204875948
6.98328345706408 3.44049582576346 11.0376633262373
9.63366546582285 5.65090062947408 1.15041453207820
7.35362856595681 5.72047321711471 6.00703114775888
8.75215545002164 8.14679598818270 2.62221844006660
6.47012799618632 8.22619905033023 4.36842829263584
9.76993899652192 6.09295366203104 7.83466212145171
7.66632809233054 5.92458482468539 12.8100942676404
9.02719127602138 8.60516449957404 9.41975727109369
6.66137779671180 8.14405944983528 11.0780983867685
4.43775044181487 4.57044129705668 2.32664784811821
2.34775667743669 2.25288732251063 5.73678143106551
4.40998523779178 2.15226490565088 1.54354767585654
1.76096522612162 4.57580585883095 4.92835998549656
2.47368172036006 2.96353259948330 3.03182756464266
1.09054742053289 0.283431479046194 0.632942796954677
3.48703811250438 5.03956560600964 -1.428288213552284E-002
4.45081531893700 4.96975809760971 9.08381311119975
2.45646704793544 2.39105078728335 12.4854899250176
4.82620071398277 2.47933295341397 8.28150222846865
1.89755071851530 4.87348903787907 11.9271106548172
2.53374320263718 3.11742989962171 9.92577590387381
1.17836067315977 0.393323804381134 7.19236094982068
3.69918150800909 5.40895054800148 6.47951188910128
3.91466682669320 9.44980580934953 2.29155080144705
1.95611079991924 7.15060329916785 5.62828574886622
4.63777623992893 7.00571214936193 1.42487221969046
1.74816817120621 9.55305085958154 4.55424272514746
2.29199765292583 7.46659372977168 2.96050054600451
0.965334469893221 5.05569969563060 0.813867055322978
3.16114151496942 9.60152395214058 -0.141506090818864
4.08223488840234 9.66888416432118 9.10525323109023
2.09712346879017 7.42763478627984 12.5073779996136
4.46406809643262 7.31461359369885 8.05649012693817
1.84973741625238 9.73028327461456 11.3862133090111
2.41695810870585 7.59486903401170 9.80835132238504
1.14731629925107 5.49613747535212 7.29523016696687
3.81921175698878 0.457116900917782 6.88960804542623
9.11845499340398 4.75957462015813 2.40212144960967
7.29595425242575 2.56273517145707 6.04113426320676
9.51847111703883 2.33617687099672 1.53619673077459
7.08843819152293 4.83963557172414 4.67401675580176
7.43990692387508 2.70392847970477 3.31165017678419
5.69558219042189 9.96792011184039 0.382898638986623
8.74112144136986 4.97677296824721 -6.101148909962527E-002
9.51752934840058 5.26433255899249 9.24088116637979
7.46013971006168 2.44137191426210 12.2617069003511
9.94379830478605 2.86421674939780 8.16417259708987
7.45618274363047 4.87908088017573 11.5672543059470
7.73424614658506 3.14851173862145 9.60003378673964
5.96068153123029 10.1498390180722 7.26826508775220
8.78809137769134 5.67303767036600 6.51794043904732
8.99937381581172 9.73864970181977 2.25693999542622
7.33729927737025 7.22263419517372 5.23561332086957
9.19477135025810 7.19907895929966 1.30732204363147
6.40650271606113 9.84457609224519 4.80726114078120
7.16579300388009 8.19413299937789 2.88530927169747
6.19148544163535 5.27944326654465 0.398263016673621
8.54120564117194 10.5702806729217 13.2899836113370
9.12408644928421 10.1048360090289 8.86104831886498
7.66852769195657 7.47526270259399 12.2501130565792
9.61075567364820 7.61923141116560 8.22965504437016
6.70300132636611 9.66735520572491 11.6134090363476
7.40163726357719 8.16737893697586 9.62496792758850
6.13884912044347 5.60594952338511 7.07712436180688
8.87818134983788 0.694079595476728 6.70595309000515
4.78844424374098 2.95362509311563 4.51066200906186
5.14544691611771 3.13115500306152 11.1474802962973
4.80599345324327 7.59906809167121 4.31395985254672
5.00365292842503 7.42172517308216 10.9808991505965
10.0954515511469 2.97964905235734 4.34744898348161
10.2752425277142 3.16370469863238 11.1860712610363
9.89029301926741 7.90926823232596 4.06499599508795
10.0451141206845 8.26624221372586 10.9769803487309
9.96657653698539 1.96209903620870 4.63338561901982
4.26825415046791 3.77267754441974 4.92933177129821
10.1300241995333 2.08820749554354 11.1512996621695
5.04740552274679 3.95150374641941 11.9735089658481
9.71748433468347 6.89978350478464 4.61709439773357
4.17058667978197 7.98658649071453 5.09811080383466
9.93242332819154 7.11128893172442 11.0939646913443
4.37286832791343 7.31864238326988 11.9204791527848
4.38616828179292 1.94846473461855 4.91211699168991
9.71956246771832 3.48978906576925 5.15740065622610
4.91986216326386 2.25830299913044 11.6683352940574
9.71001919916610 3.59143811997998 12.0231428613944
4.91385818055386 6.56728141762225 4.60899652428917
9.66408847969969 8.71812714437372 4.81924403149239
5.18388678814857 6.47785378975173 10.3823976591367
9.42110573113503 8.57724340095208 11.8363196948140
==================================================
Total energy (eV)
--------------------------------------------------
-811.106544716054
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.35140824838209 0.590105972572872 -1.44439242380500
0.131570676172805 -0.230121561033600 -1.06443326835901
0.176489568442579 1.19633237866184 -1.02132966376164
-0.438589720673027 -1.17856725309896 2.89819625506383
2.18510019277401 0.587407721488481 0.617266096857578
-2.43580642546162 -0.425807121545395 -2.39229579257640
1.506761205991347E-002 0.570619701374492 1.30987412754189
1.31265406634346 -1.70046401178512 1.10347013639348
1.60755577218106 0.631578655363743 -1.36697744487488
1.30859180699328 0.686455817547599 5.75761550308752
-1.06991094085739 -0.112972709657431 -3.14246070752478
0.921509608059731 -4.691801222863382E-002 0.224683462590481
-0.796130493916318 0.767942876238311 -2.110398449403879E-002
-0.619065361505136 -2.17418811309097 1.34167784174768
1.49364628421562 -0.588186447467155 6.505807387724117E-003
-0.274141888005208 -0.412262515624692 -1.37876417845618
1.10045119504708 -0.765102438633857 1.51229893029785
1.04112108258786 0.523985911730497 1.28023023177168
-0.573971861578813 -2.57521801895051 -9.402999501414630E-002
-1.96664929389076 -0.418668646549296 -0.707283076032892
-1.43821636359249 -0.520244120063226 8.245503079431908E-002
-9.298701940556332E-002 1.23106250805270 -0.138833776661450
1.79340674117809 -0.151880719618389 0.703935258367969
-1.09436849725359 -2.20165852973955 1.26314195249756
-1.37806337971790 -0.645504394613184 -0.949333217464975
-3.74476080787087 2.92710907202879 -2.27207851681928
1.60789158427390 1.11665937806439 -1.00467918950731
6.939218490791561E-002 1.42987963957273 -0.560419725456559
2.37439928963566 -0.846619465200968 -1.19514234488588
-0.123682639278030 0.340416523096994 0.841122389916124
-0.148919495890376 -1.62701820270874 0.376795027976535
0.607560349599840 0.224201403312651 1.21388359483955
0.104381362345444 -0.694078931274913 1.38016949933116
-0.900313590245661 1.22049510115252 -1.58982422756600
0.574155084930365 -1.99989549536719 -0.585163646295905
-0.929261232698903 -1.53214209492730 -3.12352887714592
-0.183808030300674 -0.540833655563744 -0.833754488621085
-1.12323899373539 -0.903824377772265 0.175513977057773
-0.474452620935769 0.502938083531720 -0.734578262335635
-0.292905452166430 -1.66539408007998 0.142169333876256
0.575942719153823 1.19768697024558 -0.196717207391716
-1.03854763975733 -1.12490581221776 1.00260206566250
-6.647830161112185E-002 0.548115751634838 -0.370461952758933
1.53904808647871 0.539232637586657 -1.17584670164884
-3.899056117247620E-002 -0.252721121108738 0.887363996796065
-1.68408585547789 -0.697308402896320 -0.995001299851994
0.295568635207194 -1.54325031874186 2.07441864050494
-0.266177429369786 2.60592633004900 -2.04237477361903
-1.55125327382624 1.75911763454939 2.09852271052500
-0.295877531559300 -0.955055774320739 4.718025711120601E-002
1.58622008348999 9.567402337642406E-002 -0.432102402539284
1.48536768294971 0.593198396320203 -0.962124622407362
0.834150919772580 0.766728715544882 8.582083699804050E-002
-0.104508673813584 0.392417393876357 -3.157614932685534E-002
0.573372528587979 -0.286166066954597 0.874505362643461
-0.456096137817052 1.22245900675033 1.34072040085675
0.670246695900209 1.48892522593179 1.70133625095812
-0.722934198364680 0.747573531674468 0.811225843520862
-1.78137647643482 -0.675098624011648 0.521663085463384
-0.331657011347386 -0.553358429629736 -0.516527587322902
0.299410036377109 1.34330878967127 0.527961981759614
-0.635680139163158 0.264317161051519 -0.303557864127077
-0.808790500598691 1.64537836609814 0.882819769643027
-0.245367015696343 -0.934082013359288 0.596378985678236
1.68837104696324 0.462123891039008 -0.869176074050612
-1.15996047928487 0.859629181895248 0.710163287370461
-4.296190110591638E-002 0.582475845537592 -0.926208185713693
-0.364061335338222 -0.796280781714224 -0.961990041186600
0.335785709549685 -0.194797795775816 0.347330838548270
-0.322808868061115 -0.749343423141802 0.364320853806937
-4.839666884510054E-002 1.46530193145564 8.055556811658128E-002
9.858490007339267E-002 0.445123467143208 0.280089811491868
-2.25105274251299 0.808360363532344 1.32628529575724
4.15743709251167 -0.682393900281091 3.20635622384481
0.867990263183605 8.610440879546470E-002 -1.62786490628298
0.357066666172018 -0.621331370967835 2.11277917949903
-0.433961986720420 0.745222337359462 1.24608667759364
1.360548431155914E-002 -1.74465892862691 -1.85133755616780
-0.670999301629059 -0.758420868096043 0.170114548190882
-1.01317450827833 -0.706115228593505 -0.315991864334528
0.976365083378875 -0.171332232679291 4.138165621771773E-002
0.557995567399165 1.32736093858513 -8.119259760302067E-002
-0.729151459567997 -1.35470919288445 -0.392267664148789
-0.634049988044384 1.20622360454830 3.165551246406408E-002
-0.519680077173860 -7.443055820371360E-002 -0.884486049041567
1.24226700650745 3.380342728207405E-002 -0.223642126208998
2.06102062271989 -0.579006398548498 -0.255954495702521
1.12107216631961 0.452011096696242 0.365066796039971
2.31510370173096 -2.65271432475211 -0.324600357424183
0.615957031407201 3.57529712478659 -1.09109582193826
-0.534625952403376 -0.113593155156591 0.295521358754013
-0.945384581160491 0.107055923923469 -1.71971148314861
0.866925159622548 -0.369838441374311 -2.54232621383044
-1.99689030911989 1.23693739251985 -2.15758542279167
-0.713726896883392 -0.880084525191390 1.44330381865763
-1.78234334855196 -1.80302110081956 -0.492130631850341
0.156387505048327 -1.35558718611403 7.837416538961563E-002
-0.560246338390319 0.972861644064075 1.18700209566656
0.465327223609504 -0.462067436648600 0.351906301538389
-0.735165162100278 -0.864899722425051 -1.36441956268384
0.330059808315748 1.58578292436758 -0.840373524016389
-0.176821867118996 0.582438576444533 0.495684702436574
0.251149602870420 1.42308402155562 -0.439581727048138
0.988246828966426 7.161808013546491E-003 -1.17476912246585
1.01829638932359 1.57084800058032 -0.174575579504425
-1.18325417778001 1.65244612589253 2.11480755133099
-0.215601013485149 -1.92675078027932 0.621634774217832
-0.163646096114797 -0.113895398938380 7.049278111041958E-002
-0.139612930919747 -0.854546447544858 -0.332104335743656
-0.960090684052671 -0.565282101322049 -0.138801462214348
-0.285592218292670 4.208410057077704E-002 1.28248527403006
0.586003020194056 0.371805140940470 -5.166985345217167E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.88227567339569 -3.12114776490404 -27.0580535677946
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.0816581039906 3.05145246933190 6.80581044203264
**************************************************
Configuration num. 189
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.569416302232464E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2214479869442 0.432930862961298 6.642257397277307E-003
-0.470968242901244 9.73820281831625 -0.305793666904833
0.338844974750492 0.551704203331826 13.5860807463111
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.63613367692505 0.522674407440434 1.22182892752956
2.35791825282068 0.749855788520471 6.21893379747838
4.06100224825292 3.07329497404727 2.80892239444952
1.61375498585337 3.04601344003025 4.41466149808081
4.88048641256510 0.844873232805899 8.04149449925590
2.60402236655641 0.921801354142516 13.0609564121702
4.16773525236994 3.40475199990216 9.53978681510792
1.77891518362500 3.31628723710686 11.3105534135862
4.67937688149420 5.48720456955181 1.02662699140482
2.13084320278013 5.64162385612702 6.02375545673130
3.84819008251340 7.83523835972979 2.76362919782589
1.40576544434528 7.99022236195837 4.23397985516640
4.69349292310058 5.79702836038323 7.65010602112358
2.32762274772135 5.95920907658708 13.0841042868982
3.99120544762602 8.09793551770817 9.45525935236264
1.61697558239893 8.15506537389413 11.1806500086740
9.67589732902937 0.815990223148294 1.08738747194829
7.34751534107266 0.992138113823671 6.36536545257390
8.92479706429048 3.25258107524593 2.89629540069061
6.72125613135775 3.23035104491677 4.61282122423336
9.95565990281832 1.18649634956238 7.83735926517762
7.46645603557647 0.989782880245125 13.0406661685983
9.33057449521513 3.63319843936277 9.52814449570486
7.01410470410640 3.41513046565023 11.0489740360052
9.64628316440862 5.65385391469137 1.16817376784784
7.31923798343765 5.78297379091292 6.00367684305662
8.73814429866918 8.12924873939688 2.60097161254984
6.47277633671869 8.24892940221808 4.34937168236254
9.82774970639824 6.13593295256087 7.82617413751714
7.69984909003718 5.93212454927059 12.7408798508804
9.00665136280172 8.57149791712047 9.44648155715488
6.70761719731182 8.15713428110741 11.1332283959149
4.44676150946428 4.55460149644424 2.36231107748728
2.29253470770925 2.26426114368599 5.70641191808618
4.42010746628032 2.13662925502208 1.52528806085151
1.76702768131544 4.55411787051548 4.86605497906776
2.46594894940822 2.91890219686847 3.06597095475524
1.07816427565293 0.340998362156973 0.566962953029242
3.49426496562962 5.03020786748774 -9.498490902868471E-002
4.48253036779608 4.92315660498193 9.08469991323231
2.48596048000338 2.38712107181863 12.5053089016622
4.79326765690269 2.46139983401386 8.28825245266751
1.89309504658012 4.87134443588018 11.8829628570567
2.58706555894624 3.16147404865871 9.85186434505019
1.20277597401282 0.428451553557902 7.20564067500778
3.71794672328344 5.39525049579823 6.46803885943915
3.95455100467553 9.45351372071919 2.28880604724213
1.94044527643446 7.13454885629895 5.59031510699455
4.61190191149698 7.08688944020699 1.48047858428953
1.81007858340645 9.44753137816386 4.53673206311684
2.29232473087354 7.44249781199867 2.95231677239666
1.01435972540631 5.14413394292239 0.822753975724613
3.13334374579418 9.65106887364819 -8.304044546653404E-002
4.04404231051267 9.67990926778656 9.08089782792588
2.17930235779693 7.43707372116187 12.5468351923505
4.44003227778517 7.29753991235945 8.06998379047551
1.90703220079281 9.75623354500289 11.2400698246086
2.43638790125409 7.52813592404911 9.74008991274028
1.05417760601172 5.47767145681988 7.34362568191007
3.80756327667151 0.462029665668733 6.90200376188613
9.08508390311535 4.81462428695675 2.40918470363572
7.32531552162953 2.57478805526090 6.01229299210464
9.48025871696913 2.32830791416366 1.61526187209487
7.08145706682324 4.79435587433534 4.70542433036328
7.47889513902742 2.63956418457775 3.38189482387203
5.66467066462127 9.99342841666786 0.418714997146342
8.72774437200429 4.91984618121534 -9.681873807722595E-002
9.49637976934899 5.25222683460488 9.21795571739365
7.51527876344292 2.47286789937766 12.2929011446853
9.88409095904665 2.88180662342404 8.15043533851249
7.50875323782768 4.90151073129447 11.5510193414863
7.71573786051362 3.14484809504023 9.58325677403243
5.91396021697941 10.1874046489023 7.28801720490826
8.89160913355784 5.65159991103285 6.52546009779239
9.00672384834560 9.75586355834229 2.14600202026752
7.32373773856589 7.26996722718832 5.28960014612088
9.15174963902025 7.16035032892228 1.32997739388908
6.46922390846640 9.82180091331013 4.75774761208611
7.14019158916858 8.20419906679640 2.86127942467554
6.16792364776744 5.21019245354134 0.348166817886965
8.53378682417700 10.6206838686638 13.2517464620113
9.16210124411490 10.1213543931367 8.85693623810676
7.68923292482626 7.50650583134883 12.2837253393563
9.63095418856541 7.65616603257471 8.27236155652648
6.68213706840756 9.69108036699023 11.5800255958380
7.44293044149905 8.22489041047005 9.64558885919585
6.16924326109364 5.64417690667089 7.08046489139152
8.89980915746963 0.760241639089502 6.67787417078761
4.74688987741474 2.90284664370850 4.47149547936399
5.12041763579245 3.22382805600529 11.1212515933622
4.80365377194543 7.61860086771429 4.23064053701560
4.87645063215562 7.39555492698848 10.9213841793691
10.1329878817841 2.96290340431235 4.29225723206885
10.2519795173964 3.17103169408938 11.2239771495142
9.83589598315103 7.98452486939136 4.08055023443457
10.0807285629161 8.25300505291795 10.9308855881583
9.87269184897005 1.92518027037285 4.34100350851833
4.33074138378308 3.73612861402455 5.17821539189802
10.2970176757016 2.17113798835973 11.1881967703529
4.91114106656862 4.02741934057869 11.8467867568908
9.98333112961602 6.91750418239751 4.36679513516314
4.20605223216504 8.13455643648978 5.01178220707689
10.1086754155560 7.10705255699378 11.0418087169245
4.42331408562766 7.11732656261098 11.8752760985755
4.44629561388776 1.94858941154362 5.06837175533540
9.76164877570966 3.52091197717428 5.19998907248170
4.91693219061993 2.30164182811633 11.6690119604454
9.73684449102444 3.51546035966849 12.1544910635223
4.66284874596221 6.47870413794216 4.43639820150610
9.39503649055706 8.58226705914274 4.89369526875803
5.12399628405292 6.38721249429668 10.6326417236312
9.42685388271800 8.58432073745812 11.7523969970699
==================================================
Total energy (eV)
--------------------------------------------------
-810.672244269019
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.996432449626337 1.24544014058376 2.79938903852036
1.82940726385721 -1.03341858039378 -2.49272445856207
-0.535540955500044 -0.822534611012630 0.156432890548850
0.165080017987097 -1.37399042844395 -9.171909973294728E-003
-0.378626329836978 -0.229285093120875 1.06614882512578
-2.02285745369704 -1.47417450211481 -1.77525155030212
1.20143136934469 -0.480105628870772 0.193651235724643
0.459319378389037 0.348489413988341 0.837268790201325
0.540771661981751 -1.741953093810963E-002 -0.519515302008109
-0.831594954746145 -1.83718249164225 2.09706826740295
1.08569118174815 2.09655299767237 -2.57457889797292
-0.775319553601519 -3.23320902912328 -0.416280583719793
-0.267011363246217 -1.03143845485016 2.48891865773038
-1.29343817331960 -3.25694639447633 0.121050157732834
-1.64967423702829 -1.56178981173069 -0.130987504264410
0.653059280178265 -0.315628640067509 -3.00707559319551
2.76848253626121 0.983810082806389 0.890299905452496
-0.545080916750563 -0.696961814254276 -0.142640678387612
2.71457410504611 -0.778567064982908 -1.22665258338066
-3.99717908889840 -0.512281790293287 2.25118054020482
0.228649313646444 2.38266947334298 -0.578801642370965
0.778458642112333 2.10485720858904 6.987431819812356E-002
0.640549751538221 3.030293686781877E-002 0.128515885301190
-1.50585868613388 -0.566366629753931 0.880887313237422
-1.13741977629347 -1.79367384497252 -2.39080536684755
2.07629440779072 1.20185090680619 -1.71506365317852
1.17055521778088 2.69485895412322 -0.923590134406628
-0.434459099244228 -0.128727943529540 -0.949941033238121
-2.48548066864716 -1.27233052457764 0.881766464938450
-0.522309720758074 -0.166045753467086 2.97549109216100
2.01223119632189 0.624486563752495 -0.510841810408615
-1.96040098170336 -0.854570580859263 -0.571131202160291
0.597200880601309 2.08623510963391 -1.11868573205172
-0.176271092644624 -8.541906762851768E-002 -0.152687221182561
0.421167020905074 -1.13298491078151 -0.332520527679047
-3.559391959140864E-002 2.84986323952096 0.959241135252161
-0.421388712672302 -0.480060443897369 -1.00309132903288
-2.00228274436189 -1.21971012288910 0.412180776602234
1.64972104157961 0.746814122256835 1.10159693823837
0.187203702655117 1.03573528188077 -2.06967001312725
0.639066371055655 2.30894817479195 -1.37390071560696
-0.817232008441158 -7.974085933736923E-002 1.16154654070908
0.171749750148643 0.412803785557969 0.229666163730250
-0.703494456671247 -8.076760487986627E-002 0.499156531980667
-1.79798234788130 -0.610384646441621 1.72899438748821
-2.16899554288490 -0.719519155684033 -1.02773013577897
-0.154133477101975 -0.994760905161475 1.12238732026415
-0.314331883687954 1.67720864236951 -1.34989778861197
-0.882621866802898 -1.55770428908815 -0.212384128420589
0.548505790821191 4.37937260402332 2.12218200422164
-0.602880048019961 -0.286228152999762 -7.401135901786828E-002
-7.165336761284649E-002 0.164188035902481 -0.377712046802968
-1.12682867944785 -0.494596521785127 -2.38409465342638
0.536292785285504 0.706274422487766 -0.196066230230427
-0.261804130994190 1.24421181556298 -0.397689686458123
1.744666437299454E-002 1.89691539158620 0.743644476915591
0.627795892510370 0.898852581647538 2.84432883800930
-0.528299049291978 1.69154684919983 1.98665837611430
4.39536504213398 -0.774501127405577 -2.12344109445094
-0.383154787973317 -0.205447842020924 -0.629597625976728
-0.216088053537523 -0.477146791485309 1.18026282014716
-1.02428915077192 8.466975327108950E-002 -0.169954607194456
-0.929833848557171 1.60878978530459 0.190798737919557
0.130587160499349 0.955760878387623 0.769163125406632
1.34005157226455 -0.296591752656098 -2.68092740862063
0.956763690455472 0.410052866720474 -0.965792808775932
1.32891610661869 1.47351310775471 0.451664620986547
-7.912733554774472E-002 -0.238734033083553 -0.735576170544100
-0.356693977519025 -0.900359359281098 0.458066025011570
0.213840260920699 -2.16793566065157 0.324892238613719
-0.648122918408643 -1.662613900615145E-002 -1.35803715136571
0.574312593658007 0.444957291380772 0.824605074248407
0.603109997661430 0.653066391551883 -0.526251817288237
-1.18892246392303 2.953372419222100E-002 0.851985910518493
0.213009831229143 -2.46974769916074 0.675206607452252
0.237360729766694 -0.377927679100846 1.47215501582264
-0.334623214592540 1.30046508658942 0.655965271579096
0.224571438102975 0.513707505431037 0.646791911721917
0.326110155776905 -0.870128319648372 -0.101147399401099
-0.664986197134755 0.191314647122502 -0.526736495118414
-0.434990432832518 -0.783208450132448 -0.958096575619055
-0.164041025657836 -0.751311574549431 1.46612103045179
-0.494757285952193 -1.07204603334436 -0.289009005094934
-0.446846143239315 0.312651965671591 -0.895153956313375
-0.599160689889219 0.458481157529925 -0.299047581638767
-0.694353848204259 -0.546086807890083 0.704714811569022
0.815947693156485 -0.571136987174258 0.537342780446051
0.843235334129178 -0.507808717466708 0.454669435067512
2.26371584367857 -0.181494448219325 2.89533063363128
1.24304863504602 0.275141752000753 -0.387814560007830
-1.36137895332385 -1.82181275903630 1.79763166392152
3.41896208715409 1.13438556486218 0.287004279411073
-1.80610468011352 1.42752983829506 3.878904932512177E-002
-0.687984247526700 4.52852544429374 -1.54564806031070
0.791701012914427 -0.583945683430476 -0.118274715687166
-1.07690979933855 -1.35251605457899 0.308746071812067
0.425303598733725 -1.18531103136293 0.783324375753795
0.557846664527323 -1.09262043256269 -1.35893547709928
6.101339944275521E-002 -4.19738428324113 7.761875055638125E-002
-0.451065485484515 6.893208749611518E-002 -0.134220826865002
-0.771244514692860 0.277816618647309 0.251740273344453
0.163808188379984 -0.225366295507431 6.376747315794326E-002
-0.417160524502697 1.04290683176776 -0.280950142101536
-0.317772400233366 1.07097570071747 0.110841747813933
0.864664257972105 1.33101133960555 -1.32669831027500
-0.209705020852899 -0.713351759420608 -0.344436409655530
-9.274818682679332E-004 -0.252990447905042 -0.135822157761525
0.200182075902929 -0.118617252490946 -0.698532805350518
0.604088438733762 1.64197580257857 -0.108169008457465
-0.183203407953754 -0.420769589796361 0.175016507597748
0.198724196995731 -0.791366547034070 -0.889237084900329
0.632211183337128 8.027242724661278E-002 0.405408091640677
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.35697152970813 -1.04860293478113 -30.4944939254927
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.9918587866966 -2.59806727201244 0.766491616962173
**************************************************
Configuration num. 190
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.705413580045386E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2244818491869 0.434691519719943 1.548012982344171E-002
-0.471458515640484 9.73953039451809 -0.321691816388718
0.338702867857313 0.551472826223904 13.5803829320621
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64244188435722 0.514109947898299 1.21797581615695
2.35797942643181 0.773553442351478 6.20799958670443
4.03679437362827 3.07560041857738 2.76523818680670
1.59842913866822 3.03372201635264 4.43967404253663
4.90165462636541 0.866580543006444 8.04967338661130
2.58050140150804 0.890771885528895 12.9999907271781
4.17550591174039 3.40803805597963 9.52307266527845
1.81430996922789 3.27386818254628 11.3190683440359
4.72632524222541 5.51171085359954 1.02566442218704
2.11766231813179 5.63437862114705 6.09685592133009
3.79604153720157 7.85472807627952 2.71759441861509
1.39724967254839 7.98579065102805 4.20225971919606
4.69596969999820 5.81950721248571 7.66395215315459
2.32395099858228 5.91319275635703 13.0696461079519
3.98875656492340 8.11901635125968 9.46997329388839
1.64432310218212 8.13553652308032 11.1415972111503
9.69324699271212 0.822032484198677 1.09993879210618
7.35325340355341 1.01769053194213 6.37578495851203
8.88552026316557 3.24509424879949 2.91803030897562
6.68217078507246 3.21780539053275 4.60576668795198
9.94879296838211 1.18235456682478 7.83872766645602
7.43645460699967 0.986401751528880 13.0703265427405
9.37007103858957 3.62481629949035 9.53744528146800
7.04778714914501 3.40156585491337 11.0732487802942
9.64768470027585 5.63158097330660 1.14499855728770
7.31403029904404 5.82621123482767 5.96586162004696
8.74301673888746 8.10725985538717 2.55121183308341
6.45846071379835 8.24959663460508 4.30560725901392
9.84648312571135 6.16855435212589 7.83284536322256
7.70134325805090 5.94739371332978 12.7396322499020
9.01519221754326 8.55023687615709 9.44562245530583
6.72112568841167 8.17272979512738 11.1469612207339
4.45725280229164 4.55264638984988 2.38489697720208
2.23969338806281 2.29442968919887 5.72043386147296
4.42780552717893 2.08186294699883 1.51563760794061
1.76240731091309 4.59778804167648 4.83991528183278
2.43093582999919 2.86955196419034 3.10638856544601
1.00352164250317 0.362060665073725 0.528904049624621
3.51800547905885 5.04204629748671 -9.896398104345770E-002
4.48210059775273 4.94868263199351 9.04529761052940
2.50070994099938 2.42032250372397 12.4963168737212
4.73112835679523 2.44736524616366 8.30934022460439
1.91339628127617 4.88308667378052 11.8343092429459
2.61449376937640 3.18151741116441 9.78488264649494
1.18349166739398 0.439869247629295 7.27797722207645
3.69755407339377 5.37173728588408 6.44630710701126
3.98800471109326 9.45638552099122 2.33442685194579
1.96507091974068 7.13151359012966 5.52932784854141
4.57816460090486 7.13226665001416 1.49984239700364
1.85587041977640 9.45805355705454 4.54998173255757
2.25379564066562 7.38257560538896 2.96584628614632
1.10968519371232 5.18540801598854 0.829862470647692
3.09682481514698 9.68699024472729 -8.245908831444063E-002
4.04132152105269 9.68854106215701 9.04052807004085
2.21946418358300 7.44779731984367 12.5422151915074
4.43977280714179 7.30524089351935 8.10821147943015
1.91056413748819 9.77571121581511 11.1485956838026
2.46134858547199 7.51071418115718 9.70602382499555
1.06781360139067 5.44520629313502 7.34232011097594
3.80546577582143 0.448873361709494 6.87557600466709
9.07698914309035 4.81981777202067 2.40555928715279
7.32120235650008 2.57626356154293 6.02134849966408
9.42046688748577 2.34150718395146 1.67817297953465
7.08232222064572 4.74792658095790 4.73590117627125
7.50662497668176 2.60487494203031 3.36836944993637
5.65662705867027 10.0258236042471 0.418862523106265
8.75617557056622 4.90635011634398 -9.501939007249977E-002
9.47557947468235 5.26125387000604 9.18046798426148
7.53205758808862 2.46077030403350 12.3497542451324
9.88277314369774 2.85121422381814 8.10471945317096
7.54881395080238 4.91778751678562 11.5338870469999
7.72169059270410 3.14033219107616 9.57289462006787
5.89032497594830 10.2000370512786 7.28374504540685
8.94387681086761 5.62675159026218 6.55368375417189
8.96420965822192 9.74933646097229 2.08587303880968
7.29267298469552 7.30546478304606 5.32252160322070
9.13968153539533 7.16778283105420 1.36601939231792
6.48091044668248 9.83303777947648 4.74125256207288
7.15491487367350 8.19572909357136 2.85622273242210
6.14522784703914 5.20297573822170 0.302670514226962
8.54194932537683 10.6400647829383 13.2060759620787
9.15436062821726 10.1309384452088 8.86336900454387
7.67327282318181 7.49790129052543 12.2562223550514
9.63556309435754 7.68038377514094 8.28578595443295
6.64443874104702 9.74902810416823 11.5540899416044
7.45356678370601 8.26895718433926 9.66768656393198
6.20252969008222 5.65233220886834 7.09490169977151
8.91275716416682 0.795954451906330 6.65602745349685
4.73572872668199 2.85970664051232 4.46445693989095
5.12740282623966 3.28114806363023 11.0703283803295
4.76073787194956 7.57265841197680 4.20799067480671
4.85541684952948 7.42463268253232 10.9128516411109
10.1180628951803 2.96815958724605 4.24857644453971
10.2325695562211 3.17680390440918 11.1511368837810
9.79729656195459 8.00210841156377 4.09701398002384
10.0446041293709 8.19789310335904 10.8878045645924
10.0607376962820 1.80290880900005 4.23575964723486
4.34504581295590 3.58267588213298 5.21384492751011
10.3843290349382 1.97030984146204 11.2862748889861
4.62986161681857 4.09823584055598 11.6964753350138
9.95033272420664 6.94067103289533 4.24357748132050
4.31760447887723 8.17564894826019 5.09054274410297
10.1070592939913 7.11112473946543 10.9946496784723
4.31183528783305 7.20636577516893 11.8631420110004
4.59063418462034 1.94867066225779 4.93536364123369
9.69857812791564 3.34460406743565 5.22920055075191
4.96658691511588 2.28010865629068 11.6069659260760
9.74475548991290 3.44505033664497 12.0998662285708
4.63275624059074 6.53071368107840 4.35103506166677
9.19362079654811 8.31652947515795 4.97337707671387
5.02892668401129 6.27813778980678 10.6597962275936
9.52900838250793 8.65818475812554 11.7546899362047
==================================================
Total energy (eV)
--------------------------------------------------
-810.214138076113
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.113583779480935 9.409462460169064E-002 3.96402280155923
0.452834225614990 -1.92929842138230 -0.430842553909069
-1.00172622559332 -1.74520232905464 1.31562991244850
-0.877746568329532 1.35624371934295 0.129176132405833
-2.54197125497332 -0.919868787362909 0.179217522034753
-2.24668971115455 -0.192508281853843 -0.824042505994429
1.67478204819942 0.480492140494272 -0.463739912670266
-0.604865401207294 1.75647078617652 -1.58810554513017
-1.49004163948792 -5.099511982280404E-002 -3.038171240465665E-002
-0.690636799172675 -0.682691884577314 -1.30025627270020
0.835451303950886 1.86302299963969 0.271319034232002
-1.24351979693543 -1.86574628272932 1.56040590020557
-0.146096620754927 -1.36927101141480 0.376424233483098
0.298627052990302 -1.29000891476409 -0.846647484934483
-1.11874907924894 -1.25435742973592 -0.987600088871370
-0.225108030044591 -0.762384343167087 -3.02689301396480
0.322945639119468 2.13147300918484 9.519444591391535E-004
-0.605899687345223 -1.80765252384815 -0.207253712452172
3.99172358424699 0.321225701170474 -1.32748873781657
-2.66786200971142 -1.68823563715629 1.45984104361466
-0.328200983860489 2.15132945758197 0.175786542339799
2.48893500897585 2.26097297846259 -0.400775581550509
-0.372652682721010 -0.117560849136888 -2.03196785887833
-1.64585368425883 7.338573699048413E-002 0.683017254730798
0.207489594392170 -0.923041109015986 -1.30320932413624
2.90036234556152 -0.310542162021812 8.771021311939124E-002
0.654203639594815 4.66386047385915 1.84776629214920
-1.34936092844408 7.966601819649775E-002 -0.282788387301241
-2.60863302845833 -1.91567049806410 0.508841700889486
1.019035510009654E-002 -1.10263315320845 2.21325743836244
1.23938831139166 2.50231566139481 -0.530901118129885
-2.99652063737770 0.142824074256582 -1.39894180767092
0.871009372751758 2.77006299971761 -2.03132037285913
0.360726566361448 -0.765494177830545 0.712988342799799
-7.803358743695211E-002 0.851663706562481 0.327955389195628
-7.769921276754688E-002 1.51344168876298 1.17672166282002
1.25162275136820 -0.442072962189582 -2.34587894046657
0.604528580855916 -1.14437554247189 -0.938866608817234
1.67642852981333 0.733086994914508 1.18207245208121
-5.577268606717370E-003 -0.169578123502340 -1.02761926905071
1.07651551274786 0.202486973195025 -7.550363263869028E-002
-0.154517245667747 0.118968474857807 0.328083640371621
5.183841626328978E-002 -0.267853445911415 0.247291162422165
-2.13215261369154 -0.269488150733794 2.04861070285120
1.31444783320258 -0.517701326288276 -0.608355958081980
-0.326791123292321 -0.175493511297529 0.668287399917479
-0.424962849018409 0.109297208582606 -0.627326980147177
-0.427910690035742 0.369027564309360 -0.120373678658325
0.108757326317928 -3.07870097819787 -1.79471898112593
-0.164334576563735 2.97295461423769 1.15262156789884
1.964813613290230E-002 0.146891298631870 -1.38154803502548
-3.12979080581226 -0.272364780737038 0.841276388090045
-1.43680292396557 -0.826499282403949 -2.48282168932426
0.408490258678192 0.459803526570375 0.408577446808853
-0.643660134711999 0.667093226141125 -0.749474485389171
0.203385286477182 1.82117655428259 9.025011688998598E-002
0.438538792493779 0.317727762863985 3.26082278070527
-1.19820901865868 1.73332307391292 2.34230331319101
3.52875690937794 -0.437812096856284 -0.842632304487137
0.424226259208309 0.403474149462624 0.232097230334769
-0.182503803575774 -0.424934279702153 0.995356064133585
-1.47784081602087 0.765173850953450 -0.695163791374426
-2.667154495806704E-002 1.474699284161813E-002 -1.53883007026904
0.300998130601193 2.15165102997910 0.482836627677720
-1.47169772862183 -6.226334830587178E-002 -0.625892037487981
0.993232975467571 -0.190582406017347 -0.461104456989971
0.622629321085098 1.78772246789221 -7.124491259165221E-002
0.188421948723789 -0.865945349756037 0.122285277035798
-0.915880532855777 0.410117782872856 -0.537079446157787
-0.155985391842801 -0.778268635884078 1.60873297757164
-0.549642214397222 -0.202162313463081 -0.927706689046606
0.865727071131401 0.502032612915832 1.54870280290152
2.18700655716055 0.613840325535900 -1.21338335357066
-2.78322153110217 0.665438439996923 -0.400284551583711
0.295772890077857 -3.23209027697095 1.65280167931996
0.250403079439996 3.541309602856696E-002 0.797617750489262
0.818006539681170 -1.47893007798055 -1.89323386324989
5.966750386795618E-002 0.137271236408093 0.720130669646721
0.256698428313517 -0.988486480022543 -0.676990057478190
0.171214874962414 0.333531526051286 -0.239880912957714
-0.435181779766126 -0.783857578059488 -0.405034187825938
-0.260352557908756 -1.18780565073184 1.38958336386702
0.181192645828343 -0.904202468603509 0.636083394973951
0.150374819954038 -0.483828023104333 -1.91187349618921
-0.682958580142661 -0.999675084406148 -0.483830535079193
-1.05166901496537 -0.816629582972750 0.629378386507047
4.257798853243521E-002 -0.332172809163235 0.441433341239223
0.429439559069962 -0.853442988077875 0.469539581237299
3.28413766166769 2.20888357536149 -0.287624634003539
0.700815727988544 -0.656253935260506 1.19439894101106
-0.281602411268751 2.41185159168897 1.59307548448108
3.63006444505079 -1.53176572108785 0.975569864788835
-1.43097294789110 -1.49133009795798 1.15397527718610
1.64100174543186 -2.32815701943884 -0.102505114754915
0.297623468949254 2.064424516776639E-002 -0.575434297198672
1.18601259251432 0.835993092984869 1.49363719671749
0.184514475098332 1.49398224223346 0.450169903380222
-8.025491669818226E-002 8.148178422626434E-002 -0.644440398288749
-0.639813211321888 2.48993142975412 -0.758380604771858
0.895028071408748 -0.871292149544190 -0.221576101033137
-0.184150076817886 -0.991795443040688 0.314090592980207
4.826457456528015E-002 -1.10854204912788 -0.989237149315287
-0.572485210171422 -0.402895985881311 0.148420777991835
0.376725940958511 1.15627629282920 -0.472201678777175
-0.259936801585072 -2.30624827511283 0.607463961318209
7.533887492895197E-002 -0.581920690852130 -0.481749957115140
-8.488308949633525E-002 1.19207193141321 -0.623925891386549
-0.153002829146101 0.314919728844263 -0.267497310093886
0.243401165838415 -1.34784981338278 0.732908278989838
0.587625263298720 0.154168826916117 -0.314178159291721
-0.140158403218085 2.04629932383075 -0.232462021669687
0.288922180707362 -0.415292858820288 0.106560444601876
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.76556324395265 -17.3660769123590 -22.9512341123752
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-16.5442904555700 -4.50180804967911 -7.31442217239555
**************************************************
Configuration num. 191
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.688033931390093E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2396766985776 0.429508653416114 3.926752439678521E-002
-0.472902981330911 9.73981872508971 -0.374938956596232
0.338318872381343 0.550847608398822 13.5649865297792
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.60018195367337 0.487066858932537 1.31408340306910
2.36986075491073 0.761014979482634 6.16202955056813
3.94912836301133 3.03765635760470 2.70939239122360
1.49764468626229 3.11209445146032 4.49606405965640
4.87505278112092 0.769463439611814 7.94137240009768
2.46635991123885 0.912918308428675 12.8721249359338
4.21883680177455 3.44471302410024 9.45648030971532
1.82702475798902 3.25339101930403 11.2516583112328
4.71793397317557 5.52483433787139 0.989213203414997
2.13415657253554 5.64637532757203 6.07546247208935
3.75860341957821 7.90748997630261 2.63853537725220
1.35598215934216 8.02166134761432 4.16520348805156
4.76254204161406 5.85983708839866 7.64597569903336
2.38094242597671 5.83778764402858 13.0053959472158
3.97782081168301 8.16064167066278 9.41725757706765
1.61523128412554 8.06785957659275 10.9401107856148
9.77985423458266 0.918454402896391 1.09074650124392
7.35260139149898 0.967277354712788 6.40967342016145
8.90796572530757 3.25993632450629 2.92284994772230
6.54708959714655 3.13196163068943 4.57762985244879
9.96250189824261 1.15056867989041 7.87894724284023
7.52067811665593 1.07850101632013 13.0900944525430
9.41539543498729 3.60550297723177 9.41338627867498
7.04204375526638 3.40579894943122 11.1283564805546
9.69515049784274 5.53057092975181 1.17480725455337
7.39317930517933 5.89289443646196 5.89193652113166
8.79531079681788 8.20640428279112 2.49293551452218
6.33542791872192 8.29031341926991 4.29505552282581
9.81236547070836 6.13386221641243 7.80478599999818
7.59951748232862 5.86658124371871 12.7787542168586
9.08781368071842 8.58430791089488 9.44498549628869
6.70967131465011 8.20119732682651 11.0671610742543
4.46994506720349 4.60908412778212 2.33033339323581
2.14112916813997 2.32265280226422 5.81141916335595
4.38334558433561 2.04162421706965 1.51008005262901
1.77113411254873 4.77109136352610 4.76004040312714
2.39904416705155 2.89077677156533 3.09375883844733
1.05300042220638 0.298620645822340 0.499521947100675
3.52784854986634 5.15427610249352 -7.296696158264864E-003
4.40487120085291 5.04314109111191 9.04471333316985
2.55360793329672 2.47659381638592 12.4454663025934
4.62914933480572 2.33551809760525 8.36411648078464
1.98188790163997 4.76547771719021 11.7975149710604
2.55377646340397 3.22484134126468 9.83617140105291
1.24880752477237 0.457391185520398 7.32224322661752
3.69461698281708 5.45160130906241 6.51602474402006
3.90732332244913 9.51423468929994 2.30397404512835
1.93364615600081 7.15509183187900 5.39873258283594
4.44286181202425 7.10424062136672 1.35074228003361
1.89646262253609 9.59797573268995 4.45921818095044
2.26543691036126 7.39604891006902 2.83055843661305
1.00746067242054 5.14854171969381 0.864292250177834
3.11606197906245 9.79180184752625 -0.265152957193535
4.05611901542870 9.68631107228242 8.97529905069310
2.25656362987518 7.41721666275893 12.4315838137248
4.50689577945837 7.38488623408012 8.03474963131762
1.98182392668420 9.69784196389827 11.2059802530972
2.49558930163826 7.61550843735199 9.71841087343614
1.14042659251851 5.38982924329856 7.36334815398679
3.82396314495720 0.516675782004877 6.84758614953329
9.07319431118916 4.79838753659792 2.48524514361850
7.18964859043437 2.47213521765631 5.93333108368789
9.37479419577567 2.35546178534073 1.56028778209463
7.05727085380022 4.71786462023743 4.78673019611329
7.34833200820375 2.66640870296317 3.19853835485321
6.15115372186496 0.307738165503643 0.768038002436545
8.76092199855077 5.01591439112869 -8.899010382891613E-002
9.47082066464272 5.24717886016025 9.15058260770187
7.48485669789891 2.59846061517525 12.4317667422488
9.88867721457395 2.80664302920753 8.17442511615471
7.49555481301506 4.91145185838922 11.4994775102370
7.84800733907366 3.14775087469715 9.67583706704256
6.48938091601313 0.575531650604338 7.66251599470773
8.83231898536343 5.68877585173232 6.56932243059306
9.02978777245921 9.71996477308820 2.00601475878375
7.20751655848512 7.48422776058080 5.39557056248675
9.18949498416077 7.05264780243445 1.40692277954307
6.44038421621129 9.80866682802824 4.79982801581802
7.08273534405161 8.15358832263637 2.83396072742281
6.10901996886311 5.28485283501916 0.261819885673135
8.59329585368949 10.6490435719472 13.1597160384507
9.10972361442729 10.1254905971928 8.92491540407856
7.74237251004021 7.40540397770338 12.1667692138561
9.66932688163738 7.73446401968950 8.10917179297913
6.58403169795195 9.79454867478599 11.5124632449180
7.48004289039784 8.19810216272486 9.64640538266636
6.22410996412706 5.58402077258941 7.11470895093720
8.91329551377796 0.815206903590150 6.65364323275041
4.86070004869061 2.80823263907344 4.32539509703143
5.22901995629879 3.27674945702196 10.9822367499425
4.66868226722838 7.51255424766010 4.16538412522833
5.01628726682048 7.61538561800764 10.8539550333947
10.0792592278042 2.82880009183254 4.28221987514937
10.3049699210784 3.08704470468147 11.0648310628960
9.72669018224707 8.01203687041980 4.12737391753212
10.0816708368561 8.07713699321037 10.9686285966003
5.858821699937593E-002 1.31404132851146 3.99291563679797
4.27303048053875 3.30563395943219 5.13236377882111
10.0811775688410 1.97811774658933 11.2082743516635
5.08027226080892 4.01644137172705 11.7823809315245
9.71732319635391 6.94013614867109 4.40140900271602
3.94287877568324 7.90264790630202 4.93717836557323
9.90006660030157 6.98555591662396 11.0960168029650
4.54066468337059 7.84095793739484 11.8364539108997
4.72222439408118 1.73387871356353 4.53006432391204
9.54895261381300 2.93596705375783 5.23490675872745
4.89899379157986 2.25945691436186 11.3905696585403
9.78103714636464 3.64562330908497 11.7849020557734
4.77268985672444 6.47326734603106 4.43602274796785
9.35009144971013 8.79123414489291 4.74376299825825
5.02057796891084 6.47197742685537 11.0473738944964
9.82303399132959 8.64309792275971 11.8400740029069
==================================================
Total energy (eV)
--------------------------------------------------
-811.430295794849
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.15397305392898 7.916357286119501E-002 -4.03569806493658
-0.241981530142247 0.445290742151712 1.51365033852853
2.09833075132445 1.98301381762694 0.626733633361947
1.46074084140878 1.26587159465897 -0.817869572688076
1.68585419000864 1.10405999454480 4.32061063257014
3.24286926066599 0.323004466210436 2.08765860474642
-0.989905187791949 1.08196760999394 1.08281901001240
-1.48871862871469 0.138494169324103 -0.366940442809617
-1.47348340443175 0.768881970759933 1.95698608434925
-0.175861737942420 1.33985591649188 -0.249796545113803
2.31796567392983 -1.04606158379838 -1.03710374226767
0.121269373729778 -1.38062320101295 -1.38561053435688
-0.623135403034502 -0.495982892660876 1.52006681122546
-2.21775591683989 1.05677852392856 0.209380322549040
2.21549310564682 -1.93077110070889 -0.895490111542716
0.164904246559899 5.087948159984007E-002 3.84234775791030
-0.661005673423325 -1.78782998826885 -0.389707048194212
0.354063753065376 4.901982487789459E-002 -1.13790815613155
-0.258773542078540 -2.15105575352252 -1.19930456549720
2.44258444202975 1.46361502451699 -0.253931683133808
9.927110648748357E-002 1.01095529065615 0.139322028192043
-0.995100486956801 4.790542338795530E-002 -0.519001017894992
-0.797822296580737 1.27154841594858 3.69524559056811
8.790819536350053E-003 -0.338250534050741 -2.18546405815811
-2.81434476846227 0.849607647462417 -0.999764924870770
-2.78999717678669 4.932735634087217E-002 0.817174653824553
-1.79498721909782 -0.905771787561396 1.13510101825428
0.117308252907901 -0.911794991272844 -1.69101938181535
0.487860830086185 -0.117981229769451 0.364389035283151
4.06711480992776 1.78645148633965 -0.714728949730704
-0.506491545674071 -1.50686471460966 -0.547373300617812
0.742098914091636 0.570279726247029 1.30229909378024
-0.150871988685759 -0.784195096606204 -0.490999000138578
0.114357297567281 0.572638673352102 -0.840113133177526
-0.425012135879145 2.20596394937233 0.607928460376347
-0.815158237311604 -2.41724502157652 0.116436495737003
-1.52118277531259 -0.250517529388521 0.540866613374705
-1.05983100491704 -0.395048749901421 0.116163852349269
-0.293898181633130 -1.12616191601718 -1.29702343543580
0.227975054451778 -1.04577716385053 -1.08119875216299
0.503768581370533 -1.24465911142435 0.453003332651800
0.242612751292510 0.333786754024353 -0.419281303737575
-6.266855925855473E-002 2.51036327515328 1.50902979539067
2.35859040538884 -0.245520018999666 -1.67053361491932
-0.274965353704171 -0.777675683431399 -0.167295616973974
-1.34399996287922 -0.551253363516354 -1.05481811898873
-0.459655073338844 -1.63235619655695 2.10783981299796
0.203102542838342 -0.494814765892282 1.92623251285520
0.246002916937866 -0.103576541086684 0.245211112057274
-1.26155354860411 -1.32108774762681 -0.818838343077110
-2.78758786034829 1.21484407871715 1.07071546474684
2.45764910929874 -0.703778248512644 -2.25425353603124
-0.984877107131090 -0.277792815744650 -0.601372467925919
0.170302721766758 1.42131996878867 -0.770286422835241
-0.904863041548138 -1.14930882629539 -1.08784905717264
-0.230266582315215 1.38348757753748 0.574242914248863
-1.25049359143594 -0.988619265405222 -0.510594181715874
-0.421034712591592 -0.422142670377980 -1.39966101024130
-2.339351532211953E-002 0.191609498521651 -0.697343238488779
-1.37811174503625 -0.986856178164619 -2.46286171497274
0.370759488224117 -7.700996803314081E-002 0.497110206612910
-0.671999769599473 1.25199384634505 -0.225936677914052
-0.137992300298237 2.59223123246098 0.986072640493608
0.101611024006731 0.855594143807215 3.795620547059263E-002
1.43671369994369 0.952092958787077 0.304738073287427
-2.620990726290440E-002 0.198986589809275 5.961621550711549E-002
-0.507375925240412 -0.179481019145066 -0.445751825516210
0.278081782553180 -0.244513732863719 -0.526305321622697
0.182783022513586 -1.45961120443555 1.12251308646483
1.11370897118159 -2.74460148170639 -2.78187254829659
-0.449905470777077 0.671935788959457 -4.984610396358562E-002
-0.532405971598400 -4.405257566653094E-002 1.02176423758692
-2.13342275218720 -0.421840461780993 1.47354013407530
0.690168788400943 4.441048439646098E-002 1.138591099676964E-002
0.865577738897843 8.277042251081541E-002 7.946289226927036E-002
0.812708305010491 -2.74437151565149 1.40757281598555
-0.206334493457866 1.71118687522440 0.482977969513906
-0.663901799816046 0.160410139928207 -0.892193404771013
1.84471106247263 -0.203527609999809 -9.896972381346901E-002
-0.925852155467497 -0.598930812294427 1.19155085129619
0.345978485525227 -0.279674597288725 -0.365759499888519
0.777706033678916 0.901027266716575 -0.887961652566448
-1.95834372519284 5.503421890509071E-002 -0.382618508864397
-0.403183384911371 -0.145272692596730 0.762864002319930
0.768511396780109 -3.719783162653056E-002 0.526496882640028
1.45172402211769 -6.262716952103477E-003 -0.828070101218111
2.19785139745915 0.218813285082730 -1.34361026024767
2.26208515015675 -0.585256414870641 1.44736594480815
-2.44586683094734 -0.695440831292565 0.286146801517617
-0.433306918119478 -1.61582243478750 0.457923950867625
-0.380948279877702 1.71247490064174 1.06110763470781
-0.286611115794032 -1.78268048210811 1.69277401060682
-0.150910819482359 -0.395586146824812 -0.312110506252212
0.546916468429001 -0.540041303899446 -2.01332382367855
1.99400670978245 0.126688413550181 -2.41338326248638
0.417482709123204 0.355615047388854 -1.86736990502316
-0.272316341200038 0.703124658604693 0.651899710690035
0.235621340112520 -7.153588679541587E-002 -0.370159816965487
0.464839785002836 1.25217173678168 -0.131179841434900
-0.931266324022024 3.610236806947265E-002 3.291247159021578E-002
-0.221086444280398 0.595525329050097 0.575799638016849
0.961459158086571 -8.378656038914974E-002 -0.191513558483807
0.187233665187322 0.596184492297034 6.679814283850516E-002
-0.120396937850865 0.651263400418595 -0.389385067024886
0.137492624122873 -0.178175151521814 0.144071407026184
-3.437260792729346E-002 -0.348061851788450 0.190129196098515
0.584741902943207 1.04704860580219 -0.124732618265727
-1.00982130665995 0.677938935823250 1.52504974263498
-4.698004455572913E-002 -0.711159828633659 -0.371182026804107
-0.915928135380223 0.173272158140955 1.40289245531638
-0.106507999953401 1.26979440636469 -1.17943324366892
-0.898402501039477 0.206421843585794 0.899719473780207
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.2847613792597 -17.8644795023331 -13.9722603680929
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.9974074276479 9.17184745349072 -3.21590933985376
**************************************************
Configuration num. 192
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.688033931390093E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2501975420151 0.424361461894720 5.658493669843290E-002
-0.473754038343588 9.73164933969651 -0.421059076402067
0.338109955559310 0.550507451992641 13.5566099533953
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.54401313844513 0.612334914685431 1.24644996709601
2.35524381928223 0.709604455515062 6.10167227455063
3.95789597909538 3.07730294645532 2.81306255941341
1.52837811163515 3.15305423267894 4.49920404585557
4.81506158603070 0.831515021990319 8.03846512121084
2.52786238701719 0.851901193946153 12.9988928313593
4.18723129206353 3.51587073032276 9.40251583981236
1.79411063006168 3.28420327658548 11.2253326393047
4.51237977429883 5.52083691675020 1.07406713005719
2.13618559453167 5.68246742621330 5.99024684411474
3.83142139641471 7.90788546750228 2.63978520951540
1.30686453483483 8.00719966726282 4.04645567828605
4.82451940930780 5.85629760981727 7.60172316144348
2.20825922201686 5.88280924828869 12.9767978502666
4.09214342068399 8.21969003814950 9.31249966169280
1.58697991772925 8.05697437568095 11.1037538789584
9.79232893357298 0.885412973252936 1.04058780194939
7.35000459342714 0.973304482921320 6.42574726307054
8.97964881197186 3.10528785255929 2.90099263256405
6.57711594869385 3.20008001659760 4.55255106151848
10.0423101475843 1.21316950139857 7.90500724277663
7.58129236842795 1.13778356672431 13.1068114117455
9.41943610550272 3.64518714733678 9.44004488280701
6.99152247862438 3.40843478712298 11.1705294785122
9.61610246610994 5.47453986696331 1.17363524310458
7.36328822170577 5.85261099241389 5.94598869205056
8.69911777433996 8.22481561122888 2.44993558075408
6.37053535741003 8.24577477402621 4.27295643637971
9.84500358564429 6.11840893368315 7.77552104522051
7.61746979020699 5.98761418485139 12.8037267630230
9.06842284653888 8.56186543330992 9.37436144188822
6.74450276259656 8.23390380573906 10.9766063439332
4.38131710488794 4.50770356471463 2.36525321446005
2.18274006365536 2.26519674409194 5.79431409985649
4.40996645169998 2.22343634080696 1.45166133012056
1.78794291748016 4.74306648139650 4.72263423684908
2.32121328155377 2.91307211753167 3.11251178533146
0.989549686649098 0.177547764979537 0.427307191657606
3.47601914000914 5.12570642920013 -6.919449923635405E-002
4.34048084326905 5.11772173362298 8.94330294179215
2.57011673059116 2.36116609932606 12.3257343570870
4.49422975199930 2.39435902302037 8.25340311927979
1.87485385914881 4.81869366076459 11.8664940452041
2.64212818130382 3.13766649801719 9.74574539052011
1.21816768049043 0.507150433724392 7.20232278136913
3.59576486290437 5.49190134099777 6.57508168980957
3.59596266163155 9.52088197637008 2.28015843104095
1.67164000780848 7.23645291913048 5.53136350876098
4.31835400029883 7.10821974842278 1.29770181264551
1.67590758732279 9.55020138724808 4.35129087260424
2.24236700447558 7.45929272283570 2.74790727886232
0.929882824556146 4.91269714718462 0.678086304517806
3.11158044806759 9.77223516080021 -0.289609741643812
4.06131698512469 9.76095487634639 8.95334117352719
2.25775052380288 7.32663648422120 12.3600528627080
4.64711835420951 7.46215819973636 7.95605422531199
1.83374826027675 9.65249209775023 11.3024061486124
2.43572531368944 7.65904984658791 9.68557871238402
1.15876224896811 5.37652707833241 7.28975031391260
3.45712147739130 10.0304441043341 6.26828824362851
9.18400603133175 4.74168458620458 2.57017923334680
6.96439855231516 2.48145265125307 5.93891011373041
9.27352959688845 2.41576591153392 1.38410026349513
7.05501616007660 4.71917123566851 4.82941114683634
7.40012189101617 2.86801284876860 3.21897402863040
6.13891438567021 0.444598530170311 0.917049993152064
9.11684338556401 5.64521728445156 13.3565152312048
9.58141342334824 5.24008043844891 9.10213047647036
7.57033425617313 2.66429192294075 12.5370210687274
9.95313621222412 2.73504717460027 8.09050274887864
7.20264498121442 5.02495880971931 11.5086039715951
7.86967069803058 3.09403158574080 9.85434185810472
6.42334959356724 0.590562182912902 7.62888601131758
8.82918975830964 5.72930286733789 6.56492317850094
9.16751285313668 9.68666704723110 1.99411374194717
7.04155113571526 7.34924404736370 5.52789649992012
9.26840339983539 7.09454088343302 1.39558328914222
6.38793166462063 9.81783876111701 4.69725070766053
7.05636131817982 8.15499709286530 2.81455351091439
6.08518296633057 5.38113982077502 0.337863275495663
8.70277581483014 10.5924109924964 13.0102699006661
9.12970045092621 10.1634010302999 8.79983883098964
7.61584335349735 7.39045476311379 12.0256966825507
9.57196927454653 7.61802418872235 8.16997938394022
6.57795149755323 9.77830063080215 11.6539119681816
7.52973974807110 8.13212230082334 9.52855651775888
6.26456922345547 5.49690206920976 7.09145723792326
8.90840621204606 0.773766232459877 6.68455506613697
4.75763704189620 2.69860617138711 4.33781384598703
5.18194932426188 3.13332512484024 11.0189536340769
4.70764755265272 7.63646856602780 4.19838871227426
5.00765863717471 7.73401040363186 10.9621647742527
10.0636697134000 2.78044723720081 4.34816955425464
10.2737320467268 3.24864075112213 10.9897234682723
9.75021018658887 8.15563392237105 3.96471117459233
10.0008088029311 8.19381194532447 10.8698967344212
10.2805439120539 1.65764035173535 4.35486758726770
4.08863918278727 3.34976436884990 4.85765035877187
10.1535613951070 2.20095101357362 11.0594378471770
4.83186562440563 3.93825921224737 11.6585018392117
9.48718152027289 7.27657552498862 4.58167081561073
4.16681548927366 8.10198548313744 5.05862457535351
9.86364006260605 7.18338677596817 10.7874574487508
4.43164384600788 8.18934022941788 11.7727806645488
4.60088604111679 1.66354856116906 4.64103207713681
9.40980264034936 3.00959219510763 5.25827205112099
4.93938897853303 2.26846785717999 11.6024256768835
9.65672615694626 3.68302302711539 11.7575985763105
4.78396502281453 6.63375181331100 4.36264134141073
9.29488724144633 9.01107579153394 4.55078149497750
4.55604005558642 6.71093114269445 10.8963534968250
9.27891745600328 8.55266038908870 11.6163236261638
==================================================
Total energy (eV)
--------------------------------------------------
-810.110710268604
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.57849495819486 -0.105344882218910 3.28332750066205
2.20303572682221 -0.647112339725166 1.00993854218932
-1.14999692234656 -2.93470558351867 -1.55637408797935
-0.537103734938624 -1.78459465769342 0.427278774594074
0.755074072320816 0.368302645238535 -3.22071280680025
0.592084984514864 2.29648738930453 -2.36326200098259
0.530501423637993 -0.779343920045034 1.36578953484524
0.638875827452427 0.322170363337707 -0.829835093721657
2.59863493867463 -0.896299322303919 -1.58750987035265
-2.39557709844674 2.30110083847247 0.858906686227060
-1.92046116819808 1.67121638077660 -0.813258633902410
0.399349045696374 -2.21938364426525 0.165640437702060
-2.24644525888569 1.38235747729054 0.128649491013856
2.65734281693019 -2.21826722434929 2.40272967534934
-1.91808363205585 -2.83960554489538 1.83109294039878
-0.545284156813178 0.704679075611313 -3.48476985486786
-1.52156515137244 -0.438196748087744 1.66183718210842
-0.319068521324341 0.324275331274746 -2.33093584886277
0.337429554650865 1.23191323047088 -1.20051466276485
-2.06996043462764 -0.304496512617803 0.595171768963991
-1.44788020415461 -3.06370013455006 -2.69070747498189
-1.31359853299165 0.354302038887595 2.28556586505707
-0.382814208731789 -0.943708634477255 -0.530074890039272
-0.510821163227752 1.41958758331268 1.04723251208106
-0.639417190183818 1.65455245583721 -5.606916838573532E-002
-0.752788327240591 -1.06206319470282 0.185117986493232
0.940683880794477 -1.28638445905150 0.859005430677281
0.417330715902605 0.605395902682127 1.43976006264053
1.53685573560190 -0.891694513824230 -1.02476077148000
-1.36225153345095 -1.34970105705271 -0.790086931197702
1.38441814115423 1.88542052230399 -1.90849314757599
-1.09077193048716 0.700779879187998 0.825453233126474
0.775479358469888 4.40900471485681 -1.14358078519823
-4.925480560644040E-002 2.16128306332179 -1.62953080832754
-1.10689839991684 -0.337085204212021 0.675717377195691
-0.246999051681802 -0.266652335040867 0.415361516973787
0.839926467094653 -0.399507825633450 -1.09038841054374
-0.219238335191904 0.178379110464661 1.47507776883934
-2.01720449910373 -0.559262841295279 -0.916034124464638
0.494848819305850 -2.31990062023013 1.26343675869210
-0.284307331165753 -0.281480416136214 0.516045927636459
0.559041271677916 0.704985294559842 -0.393809024890667
-0.257203136221526 -1.46658740552030 -2.19757210840966
-1.60429751319832 0.880376546948848 1.80264323286126
0.271235228496354 -1.60315403896694 0.883628582708729
1.59417297005581 -7.099626490269287E-002 -0.857010998691889
2.04722307033854 0.732667764031038 -1.98139982593580
1.00876773995621 -0.824266511865457 -0.909512811088893
0.688121604802399 7.890700467719487E-002 0.975122029309897
-5.058212473618211E-002 0.719407418981535 -9.594741891342699E-002
-1.26197028504905 -5.554716444127891E-002 1.83569274791653
-0.359276634666206 0.557742802536355 0.650411979266508
0.257219639276732 -0.811207536126520 -0.821330088126832
-0.326768117984919 0.873577155349326 0.767017619460602
-0.606404993213148 1.13773986957425 0.527749755844727
0.107433706523226 -0.168621630335375 0.452731695343815
-6.318448859858662E-002 -0.664848433652425 -0.347627148049233
1.32414301611668 0.924148385271517 0.528228156220020
-0.898564356107513 4.116928903842209E-002 -0.320812139915468
-1.33765798894248 0.969476370682865 0.759786758801861
0.326781019505815 -0.411616067138748 -0.867737040486090
1.07955383685455 -0.367344171621331 0.820190159924365
0.886762978152720 -0.609189241867671 1.07776640697329
0.136678042783814 1.64405726958209 -0.319660308304659
0.680192380658623 -1.04110961743625 -0.926725346577426
1.76456360807862 -0.238421072265059 -2.00763775600634
-0.479742593513240 -0.222239099718733 0.432496771016218
-0.672712022310435 -1.17126691784845 0.426959725008239
-0.444925863793251 -0.489839565930721 -0.384803690669098
-1.15592360093506 4.85224183236232 2.25512222840283
0.594883633162854 -0.571122424225688 0.534694940904555
1.04954037683065 0.358080302458193 -1.55285217382999
-2.21584764334145 -0.280719303450339 2.41693570714238
0.686416789340454 -0.472447243674000 -0.147405342837427
-0.261437273215387 2.09482048428711 -1.83643301390446
0.304414453656520 1.39779737839547 -1.50971445682756
-0.576658321705306 -0.350018019194678 -7.649699765157872E-002
0.680976003642097 -0.207229228679506 0.236015796796501
1.91746575630560 -0.627970384126771 -1.05752905972696
-1.39228000443766 -8.460864337538415E-002 1.54310411051138
-1.49909174173681 -0.401991632937776 -0.214064176821007
0.229161903191012 -1.82689558696650 1.55845095105551
0.580923816673118 0.846901176472819 0.852877629564006
0.419969482409085 1.17632822368419 -0.540447841518497
0.453533844856009 -1.23485650664953 -1.72607389808952
-1.71220934406065 0.525661608249153 1.09461227429207
0.327576582835811 -0.440827653933455 0.652339384380539
1.56837972858111 0.159642947422837 1.21434990023241
2.04113886595994 0.261894064429897 -0.210875058685898
0.258108457954672 1.24667393587066 -1.50868798849432
-1.15969552487773 2.52892179497204 -0.228116787640629
-1.97699546240687 -0.309341197663284 -2.21510909421383
4.233877191224139E-002 -0.542597426950958 0.795239230393330
1.53152944736035 1.06330212648720 -0.294420811754161
-1.33811884996831 0.108870331719217 0.905950296350768
1.19377616805263 2.78845562887709 0.441374153828071
-0.200092782169382 1.14117019769669 0.219352851353401
-0.105255144468561 0.552337674630963 1.58870726790612
-3.303811187362891E-002 -1.61003897151688 0.248518279676091
-0.179421378595484 0.572292836674043 0.537592476040033
0.313279115242501 5.030260905956124E-002 -0.107377491765324
0.125554300957920 -0.183164998756654 -0.489404568696180
-0.389857849473068 -3.29784541399332 0.235568373959474
0.253177063192816 0.365133028279345 0.124629152299903
0.126172034997050 -6.703212386223442E-002 0.203782395161229
0.795177669384000 -0.324913894238836 -0.842086705544675
-0.565179931867573 -1.04698426820489 -0.215797688931950
-0.221116863402993 0.372028148733862 0.706369884575513
-1.645253961458910E-002 -3.25559254071115 0.507829915005855
0.474198226624093 -0.504005678000428 -0.101091118722933
1.21665076041476 7.500975339699097E-002 0.283152131239471
0.838803274702560 1.342499747190758E-002 0.663973744164763
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.2355192928029 17.4040327644565 -12.9147453678216
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.95754287823727 6.89589207432207 3.88605824214572
**************************************************
Configuration num. 193
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.688033931390093E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2588091739590 0.417103712207921 6.607106925250950E-002
-0.474471605909025 9.73122045477286 -0.448522444908412
0.338092068700568 0.550478328777327 13.5558927749646
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.60403535536706 0.641909290446691 1.39643090702953
2.43313151952717 0.627986699994971 6.07846590416850
3.93173340067745 3.08222307947962 2.86359205047866
1.48454868769031 3.09572629590862 4.52392385670434
4.75884955865877 0.891289723702279 8.04019426283662
2.58128454458545 0.852950217114555 13.0214900409808
4.19276806570750 3.51724505093247 9.42275159615033
1.88044664391876 3.24668380970930 11.2243939156637
4.52541523961819 5.49018547838264 0.971877395440799
2.04839272644270 5.84732233215498 6.00111500116281
3.80892235202548 7.93530403774729 2.63533068177963
1.18029023287299 7.96657423600596 4.10666757733557
4.71619050908491 5.96020031050739 7.60354384370957
2.14439347003025 5.78404084659263 12.9778310807395
4.01727786697170 8.18680243013438 9.30678909458656
1.57532472332755 8.07008130991428 11.0556486799218
9.73542772215280 0.836679617910168 1.07529591609190
7.22140156912239 1.01115085913574 6.38005046490557
8.99281189527273 3.13768610342654 2.79942332430007
6.56128041127898 3.21283691409923 4.59280892086424
10.0459338830493 1.18575744949109 7.91255571229842
7.50472273009997 1.17047402705908 13.1186555488767
9.44310857647509 3.63223024083769 9.45575241608772
6.95588896771662 3.49083207229136 11.1001605614047
9.52529334507818 5.56507040397466 1.12090075431638
7.28550536270547 5.75002527301480 6.00479520202493
8.71713702149964 8.20135727413872 2.46080183743477
6.38041350082411 8.24635051758067 4.33455695598956
9.96953364686295 6.11089940687819 7.69819113118262
7.60053450262420 6.07451107171354 12.8435610664388
9.09523096127518 8.55697677067111 9.33693840244720
6.62081653205595 8.31552647363994 10.9447411186326
4.46256912512802 4.66852645954254 2.38387567503717
2.22309963178756 2.22821482169043 5.62755089188592
4.27799621875781 2.20847206754720 1.49737298635880
1.69273309990500 4.69388554030403 4.76765676853265
2.22849562732176 2.96604991369307 3.07649726926728
1.09764509534153 0.206653530153889 0.631551478540704
3.37200366693534 5.07256189606654 -0.145650434008881
4.43076571360263 4.99801969801968 8.88872042422697
2.71331290282384 2.29513698202272 12.3713619326588
4.56389101288774 2.52582831265722 8.19553372602312
1.74298175160112 4.77746850259228 11.7745849711746
2.53524070524501 3.28461765473840 9.75453719268071
1.25049451622989 0.383553341861905 7.25899991341263
3.58081575540160 5.55944549779316 6.56598103639940
3.78582857442129 9.54267955488218 2.21714959508200
1.59377146551878 7.32275802936532 5.50426319571980
4.28956673506980 7.12696200283608 1.34538755229231
1.67012943477431 9.59858514645762 4.20822411255688
2.15339809078590 7.58039155539682 2.87366361072960
0.887982862782050 4.90604034346887 0.749221147818394
3.16173565068894 9.69006307250125 -0.178491479828585
4.02499380367669 9.86833841617841 9.00156198929960
2.13120258397605 7.36553758310394 12.3634155078807
4.74267572810251 7.54617809344148 7.94952051495769
1.91430874848836 9.56735246131793 11.3606276536442
2.52975780224906 7.78636198036285 9.68702084953647
1.19789344494610 5.36272451119871 7.25370888182769
3.50280692303820 10.0276231909867 6.34441586696325
9.31211850939662 4.74944783390165 2.50356035015890
6.92703738247688 2.54224678414362 6.04119175485328
9.29137973746224 2.34213205816199 1.44445857854180
7.00848097396289 4.79848725124699 4.74313566713883
7.33716082669396 2.87869909033937 3.18971495345428
6.21527548906699 0.520818479654604 0.901195557957658
9.15081954463982 5.62376172793649 13.2703607570281
9.59379716733966 5.24273508653187 9.05428766388466
7.47821474187472 2.67231502348502 12.4811010483839
9.91997016647157 2.77305762684666 8.17027905911977
7.21136539584848 5.03508557906541 11.6584338096485
7.90811341149919 3.06297095653452 9.72761812773177
5.86574782906123 10.2539470736972 7.32471470620319
8.88026256017491 5.69976034528912 6.51817865938338
9.09764937667494 9.72501501234097 1.91113177722086
7.12054849094173 7.35255796654933 5.49653078715702
9.12159907104233 7.09583092203978 1.26603201415342
6.46812077947377 9.82674310721841 4.67648328597399
7.10762896420674 8.04760327309125 2.81252648534558
6.06667687205346 5.41274281706993 0.534839066917598
8.58563891795246 10.4729954617178 13.0137213175202
9.22138996411708 10.0716926720578 8.83827003961994
7.58237412057662 7.51050723619645 12.0839282053575
9.53429921259473 7.56389481410438 8.08209815567876
6.70803455217656 9.75995821250480 11.6153323955328
7.50442218869917 8.09816843941845 9.58700071943042
6.31861500453095 5.39458920421086 7.25639762719113
8.88224879922383 0.823641330233276 6.79125132252471
4.83625820681421 2.74976373727341 4.48081513818084
5.02579179716616 3.29557074942210 11.0005861114624
4.65699555507562 7.68488015711094 4.26676865365612
4.94514664689937 7.81082225461855 10.8132230949805
10.0780394274933 2.83482775206660 4.39835817677503
10.4143177427939 3.23764391487241 11.0345597764993
9.67749570963240 8.13387794695342 3.98526617675506
10.0978462689743 8.17423776675502 10.8598717654820
0.194982188987518 1.32211146909988 4.47313770486641
4.47656107300203 3.12003985858060 5.44822751640468
9.95128627110556 2.14581007270005 11.0312150774306
4.51144505067078 3.96040107726664 11.7430969567350
9.33275482789589 7.28612680681340 4.66508515674086
4.08717557164218 8.11803173178838 5.13387627254278
10.0798182323115 7.16733842788245 11.2010502664665
4.40706544227933 8.37365726447126 11.5389706578846
4.79549163775137 1.62371993947935 4.41985215103861
9.48204248014690 3.11392560202915 5.44866313273296
4.74366403058450 2.25876644111475 11.1667025859571
9.95483316695316 3.78407130980140 11.8221902851460
4.76021409870828 6.54874331816601 4.19269293094794
9.13122739679980 8.83411931768313 4.65967436702399
4.99575335584819 6.71223944965059 11.0619427066485
9.71957237728550 8.69899787370810 11.7363314512068
==================================================
Total energy (eV)
--------------------------------------------------
-809.489164443647
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.54041337615846 -0.387550758984816 -3.48069158673071
-0.588558345972361 1.52439874664657 0.920565179200698
-1.46514353314268 2.53340273347280 -0.293730642300632
-0.277986712143191 1.36799678341589 -1.75083882831581
2.08574613530834 0.751085346937621 1.52006984589566
0.744798713011584 -0.461367699434474 1.90992577419735
-1.79715458175426 -3.414836055741315E-002 4.196752917364550E-003
-0.132264802934381 -0.985355321740226 0.640360772242021
-0.803469203743773 1.19013139454114 0.769235403253989
0.833412138800779 -2.94147871569472 -2.07178797706268
-2.37151277035262 0.993595942098544 0.745182626545627
0.846981741349169 2.07072795982631 -2.17226815521894
2.72771066089814 -1.73988581235105 1.04165261093782
0.408985701658604 1.16598220306068 0.352525641723983
1.10211869215069 2.00361709952793 -0.417504394355421
0.615739164039270 -0.703523952274473 -2.71027169730456
1.13105212511428 -0.488300155373632 -3.13851081254555
2.24417346572401 -0.833077173829781 4.50823281886128
-0.589109151192065 1.11932070506471 3.01815605704689
0.763615276652420 0.943855578018195 -1.05410379453304
-1.30171184286629 -0.820487539953557 -0.906471814668494
0.318938902988856 0.191390980192203 0.851000083656569
0.804596916222169 1.48498848081335 0.789462010203874
-0.166668046079666 5.075808745345840E-002 1.12689951748450
1.91191524345087 -1.13637500134392 -0.579204301773266
1.95436878836994 2.14286507377018 0.716433115663096
-6.101163031534985E-002 0.358298935811863 -0.965871633499074
0.484618380379372 -1.30745265728013 -1.03881819820707
-3.82114617276478 -2.00461179168317 1.03088188513896
-1.25535868465265 -0.322717736769563 -8.129247388658084E-002
-0.406542890275726 -2.46674717877844 0.108345996330698
2.68438764811429 -0.682042607673528 0.988841754746501
-1.24083924643299 -1.54540053958929 0.295101907078273
1.46499851959985 -1.86028218639210 2.31013094396623
-0.117391363084954 0.856677694471453 1.42723208872086
0.542751937438831 2.64593991834532 2.17804137567328
2.70941410273474 -0.457051466332697 -1.04960986561576
-1.64096190961524 0.608612959908092 -0.515199301980441
1.17679394189174 -0.242479748204836 0.645708226583864
-8.171153786762271E-002 1.76515602835384 -8.001968345423255E-002
-1.04356853792935 2.51265423851357 -1.56756648852696
3.214475733565147E-002 -1.35859769762250 -0.339403485775126
0.671194293729747 0.457663157807395 0.354877827932328
2.09971364100939 -1.305099663957120E-002 -0.687391474685849
1.20281821360473 -0.259958674856254 -0.748891325838950
-0.997901141889876 0.731803512903070 -2.09769922188450
0.552067704780177 -1.11247864176562 2.56737588728007
1.25579770777743 -1.26259592526055 1.92724261147338
0.375139378005055 -1.64573331389917 -0.584629089448382
-0.338799623687350 -0.666794230680732 1.74011143561386
0.937596857361557 -0.880238179192253 -0.461257698998500
-0.204950852656479 0.973083011590721 -0.771526623496103
-0.160671162602307 0.320459460446112 -1.08856075779258
-0.557638630639786 -1.31025885039348 0.471903722087429
-3.784511924831092E-002 -3.04599815037897 2.04083149277507
-0.924114414509181 -0.383343918263563 0.372894448515880
1.452399311045518E-002 2.35810115301218 -8.818831947347154E-002
-1.97866465068910 -0.929418647533523 2.339026668970037E-002
0.438317159980406 0.108848563219885 0.579969634138518
-3.64375481309011 0.109767776122070 -2.53606536488369
-1.02769109050251 -0.695761687119219 -0.259222940857646
0.707961668779373 0.377393288564957 -0.131768045918815
0.366624055398899 0.166047199770395 -0.763010816775081
-0.455351812618989 -0.191242623116294 7.499800995514047E-002
1.96076026859976 -0.493994600724940 -0.329383683742279
-0.832566265548704 3.219726580479357E-002 -6.485916479959443E-002
-1.48987598834094 0.372401803796791 0.868217512433578
-9.994401860305842E-002 -1.30155388709893 0.134293900696949
-0.405620591041493 -0.383779495354454 -0.989692981605954
0.639591703733982 -7.005999571415500E-002 -0.137140649272734
-0.342713678702798 -0.901025434312342 -1.11393358018327
-1.56190301676552 1.24563939275056 1.85174989090506
1.10045339009845 1.11965008788735 -2.28323122811918
-0.486546999492399 -0.574610505475953 -0.697136693739039
-0.926853051890440 -2.59097002254288 2.77098653266793
9.965148098161031E-004 -0.762964656187031 0.118043569313597
-0.579177998433073 1.93060661185906 1.15822502091206
-0.133936095413161 -0.294928394361101 -0.914172700883287
0.137947456304071 0.147809404712489 0.967745246896493
2.40097107512637 -0.127642414623679 -2.27942160425461
1.02633842793104 1.34012701399333 1.08096103939933
0.571936781135259 1.22406504483850 -0.452730678150778
-0.746578018327778 -0.541454923198674 0.718428849420520
0.384498715283333 2.79740826853246 0.637128368583861
-1.04521893605820 1.10400683273236 -1.15873337207936
0.479328266698787 1.00541721676505 -0.205903815001684
-2.24905444314189 1.16667626461422 -0.201289583251195
-1.31741403519934 -7.535084143697526E-004 -0.253923312279915
-0.777217910404434 -0.834974969372663 -1.71070018531983
1.78918787432718 0.137990498994254 -0.168924192502968
-0.254748531285493 -0.845226331422789 -1.01100621035415
0.307454013221924 -1.67700361723035 -0.448455618782473
-1.84634354219511 -0.989640122568282 1.56457564077639
-2.05039670594205 -2.69086338333963 -1.51772797912548
-1.46233735374107 -1.10001637181554 1.88197584590226
-0.106973678294083 0.984251086591477 -0.535513589201681
-1.23501704734614 1.23662025506393 -0.400226195629875
-0.772573304288843 -0.142962452721365 -0.277756888881787
1.40694563831359 1.57757143165015 0.631113600783928
0.750058927615560 -0.467801611016157 -0.225177550586032
0.805247993039357 -2.678850158624669E-003 -1.08175045535066
0.391143387399995 -0.707863630890071 -0.658477359948488
-0.717967941428525 -1.55247708744467 -0.211139003912128
-0.561949877181370 0.269538019969053 1.25108155044250
0.231261673757451 0.601288666106589 0.660419065798909
1.20451462704006 -0.722482010752138 -2.64167928859957
0.207932646339951 -0.473501900563177 0.660658130210966
-1.03692467599859 0.433717190111224 1.04190137654166
-0.345655190257433 0.922013308459503 0.756400725156687
0.507690394992853 0.709497766393566 -0.362363340860985
-0.626474154561589 0.739631657815080 -0.268836418841368
-0.545407542450565 0.442849727872967 0.225048752237284
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.5066985806689 -8.34833399428340 -24.2137163135808
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.96178383538887 13.1477793088387 2.07146039831759
**************************************************
Configuration num. 194
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.688033931390093E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2672245608339 0.391234551186524 8.060916285641312E-002
-0.475169788519278 9.73795247085295 -0.462600562741148
0.337987065658147 0.550307363810506 13.5516826496295
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.62071529902876 0.571607100880546 1.36603141356352
2.38220743377760 0.685008449525658 6.14141626100615
3.90098547033582 3.13622061133184 2.86576423897638
1.48198368417193 3.13058355142269 4.49240198120849
4.76436577354135 0.891776182887946 8.10040840140516
2.54211490816928 0.945772818964069 13.1823785340138
4.19792890376212 3.51182021780594 9.38259056286233
1.86916151450561 3.19690706438470 11.2628481567158
4.53160551721501 5.48197409665302 0.944992526372618
2.00867919461271 5.85595365377459 5.97133961704847
3.80336475869379 7.88675204305010 2.66525291206209
1.15473985653786 8.05715264147251 4.07615331463406
4.74414376209570 5.94131788962775 7.62995939481184
2.17969858466727 5.74636226678679 13.0053894085273
4.04772852017883 8.26582871257043 9.26962299409376
1.61515125983165 8.06275842162384 10.9748028844880
9.67866520675362 0.801479761323371 1.02982734876351
7.27422929539706 1.00009714818506 6.53236770539745
8.95289934181775 3.17392444952652 2.85152488275800
6.62398529531957 3.20555015569156 4.55055431879748
9.99310891034393 1.13049961314798 7.89028358948535
7.50387190567109 1.17482137757923 13.2151328855254
9.45154141693209 3.65411007078155 9.54592251930136
6.92897646362973 3.50432499946083 11.1825715432923
9.53881699466922 5.59335458189210 1.08297957745925
7.32559023612502 5.75200096604907 6.05990123802394
8.66051148910120 8.20261567725777 2.38887278807086
6.33747190518178 8.20030813704105 4.36698584699845
9.88432688190082 6.01390869265827 7.75761538568646
7.54844101602421 6.03545934232963 12.8762539621066
9.16113211142655 8.43940955756636 9.31257214501657
6.70331679069048 8.36256170647937 11.0309312307500
4.36946593747919 4.55883287313820 2.29539370538391
2.27360418452900 2.26019235631786 5.68632057351598
4.21599728780025 2.18658836314807 1.61774047525538
1.68261979017610 4.75005024259959 4.81285028386839
2.28785257711894 2.94699278657081 3.04817435193647
0.933179665087579 0.381946251640039 0.629924043167507
3.44917908028260 5.06030735304678 -0.157386362740279
4.53293203351921 4.97474982903220 8.91112255669268
2.76171194730292 2.35394342611872 12.4019856787006
4.51821365396446 2.46465264768420 8.17025090365416
1.82211668990713 4.70919514628861 11.7547140320443
2.63300670883550 3.37417320713383 9.76023371065026
0.775079452402052 9.98908074814578 6.79905900173503
3.59527601003638 5.66075419725092 6.46603568904948
4.02769250904786 9.56125902757359 2.34351013142571
1.68060282973391 7.43544356005498 5.58093125303967
4.31404544528866 7.06608041109392 1.31590253451799
1.72098273783613 9.58142790323826 4.32132027138899
2.14219530075256 7.61690928297432 2.84683175865925
0.875362169973236 5.12601588294014 0.781444855359826
3.11107227269100 9.69973935803303 -0.184331769358095
3.85322100435648 9.85656183117901 9.07395296939206
2.02871329743314 7.26246998259940 12.4336337953377
4.80050507294637 7.53279389491225 8.01009555512326
2.01144336532422 9.62255849062532 11.3769987027489
2.40765761795795 7.65428791813153 9.56523354872173
1.17880072588404 5.33528599928471 7.32821282876058
3.75674049810775 0.449679237501336 6.80934994762558
9.24484256956867 4.67399513875202 2.44969701863351
6.96971895277550 2.47990533588735 5.98393875031147
9.30731689426983 2.35303052253639 1.42307326978730
6.86495861956833 4.79206979919591 4.82819029015148
7.42384945465805 2.78887304104225 3.14810617449518
6.11314245948570 0.458428005334932 0.877036634183975
9.08504062008154 5.65626277649167 13.2500084250299
9.55366431120249 5.16490850636951 9.08362570004213
7.35960087119225 2.62648803770215 12.4637398935803
10.0141384998235 2.72957977938056 8.21834118779639
7.15581646387074 5.01506009504131 11.7212967611759
7.82433439773126 3.27387785916484 9.76333623796380
6.30227879000586 0.642515517945053 7.73584945563851
8.91130371094314 5.45243681765273 6.52275308851537
9.09540957079493 9.74323772858861 1.95969176278896
7.02154735545617 7.26388229100108 5.51281278137566
8.93684887531815 7.15911251565201 1.19099680976721
6.50061088108003 9.81205495441415 4.60865558246007
7.10085163226780 7.96220134174070 2.89822082842694
6.20860284372864 5.37833723406318 0.544276242461916
8.53494039648770 10.4671588214354 12.9831520062129
9.30591829306852 10.0703677433541 8.86781086577537
7.47331487640835 7.52082014325804 12.1615990078588
9.67239097223411 7.65231299093407 7.98751914326497
6.73245149041410 9.83560997828086 11.5324951010220
7.60313915141440 8.11062983620239 9.65242158707367
6.22692593064017 5.51090060927563 7.26129745511743
8.78674697821008 0.822219201389725 6.91866146675420
4.81449951331445 2.70447755011483 4.30224271356845
5.18590812643957 3.20692980686997 10.9391384371408
4.65310343975117 7.46057339683792 4.22013878670485
4.96115962035823 7.72935598029804 10.8669000580645
9.94446958512596 2.77155613077715 4.30201816048794
10.3999275214053 3.10214213423972 11.0165147288641
9.59325155068611 8.09915136287897 3.99740945195782
10.0652771054233 8.12763485643814 10.8673384806132
10.0714949014632 1.63186436036962 4.25154907259053
4.43556207319011 3.24579351002884 5.17114952856034
10.3042809512097 1.95896396064193 11.2221043363952
4.84445719945950 3.68748132600111 11.8928496642686
9.30698728827389 7.28618291405122 4.68552275982787
4.12468491246322 8.00603574244001 5.04824819583255
9.68316100661707 7.14305657859318 11.1295820714758
4.42847434730749 8.12196455453085 11.7575215618185
4.81812353378945 1.67439201673530 4.70094608881883
9.33496459765808 3.03850232084960 5.31720555231634
5.22745312749579 2.15807264986462 11.1050343590217
9.85857560436283 3.67746547859864 11.8718056020274
4.77570159354682 6.34956421417518 4.32306338086090
9.04397506141083 8.92056475666898 4.35084869598746
4.64218909920694 6.61406583983531 10.8697903335141
9.54446860295215 8.74186892978178 11.5546423400590
==================================================
Total energy (eV)
--------------------------------------------------
-810.865568284480
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.84506197933906 2.05656424534150 1.84198157970726
-3.01209725475508 1.24817904657101 -0.211205729573618
-0.680036960557577 -0.723015400367531 -0.952996632189394
-0.343676218310533 -0.981322134568235 -0.387409049648447
-2.44898259074129 -0.595989533461743 -0.573621189520899
-5.612904288159792E-002 -1.25816652439783 -3.14943381534248
0.160256368096694 -0.973130340184839 1.85451666646537
1.00297749005045 -0.598421887432074 -1.88194892342655
2.27904388395394 0.223121846787562 1.35173614932720
0.701071038181042 -0.448985636816324 1.59478365753622
-0.960048987395420 1.26520325061900 -0.771819961005607
0.767649531569610 2.735892352588670E-002 0.932931786733393
-1.23319187479427 -0.510997765562239 -0.354599617684485
0.424608957207484 0.533267175576258 -1.08672132986367
-1.59785897877504 -1.94201998241546 2.55734997089666
8.191177623211998E-002 -0.309940058462724 1.10398433963826
-1.78643718010485 1.49843800352259 1.42106680120052
-0.842298005212600 -0.745760575882427 -3.49446494014208
0.969868053189237 -1.64388490350835 -1.53181193315884
-1.87270126538641 -0.782884510461507 -1.03812736706191
3.03569681783322 -0.124248229995540 2.43998674317052
-1.90875033296383 0.176209378816292 -2.98923176913986
-0.446164017330977 -3.43135062480858 -1.14764380355006
0.731855581425010 0.800514959620492 -1.56122009783119
-1.08035566160448 1.911289794256198E-002 0.160225646695776
-0.344349091557403 0.293481830442683 0.259887188302726
-0.262872260381539 7.319382930581800E-002 1.72431286745460
0.307069891544878 -0.699614371634181 -1.65643629879870
0.171483692579985 0.714229601295847 -0.567806771386517
0.179568352940511 1.13170988111069 -1.71349435791735
0.209478978812483 2.33022098956695 -0.203959696521717
-2.533054808177632E-002 -2.82448422287359 -1.29308691154755
0.131943738725769 2.07203519731227 -0.520416764327920
-0.964498146190350 0.648890932349623 -0.364406809468469
0.972950044254286 -2.91272453597032 -1.77762074415948
-0.308792770706452 4.603709410591058E-002 -2.883081323723589E-002
-0.804027879676246 0.364680588500704 0.931613520464479
2.72753870991553 -0.380933920484928 -1.56595684015180
-0.689087812397080 -0.701824607867005 -0.532457441052341
-0.433614086270992 2.06565375053106 -0.462713831018591
-1.21393914933457 0.733083911513602 -0.399680393735510
0.158296547194396 0.689018714945336 0.506625367304251
0.228572220623497 2.48326708787722 2.37098908822406
-1.01035716703642 -0.883760142556182 1.24508354854222
-1.75620713437466 0.875018623633565 -0.196920454696109
0.106945790560067 0.437112002192682 0.152496709090714
-0.214764153678931 -2.03238468806884 8.760846691837783E-002
-0.133871852503492 -2.05692595639537 -0.801164016357798
-0.290859022502575 3.052262039180551E-002 0.637823841780020
-0.820767871884507 7.278660986806458E-002 -0.553377459198153
0.493609764076894 -0.537464162966410 -0.456238198381354
0.379772156148369 -0.383684217564547 -0.489301199373564
0.812527476936272 -0.225743105262964 0.874053129679338
0.991228522503462 1.24396261508022 -2.12687213933572
-0.103816151766190 0.248727914485168 -1.44989654079186
-0.988732150602574 0.274989186452598 0.176055112909515
-1.09831942819989 0.171307827234050 0.892068342573306
1.67766444874052 0.762173478236227 0.353267618670221
-0.169574495685270 0.761841762852959 -0.995235389238733
4.09684654376096 -0.739492786559345 2.38895533113551
8.785340342407305E-002 3.31591528368749 -1.70984695609501
0.636945265997338 0.538930561332372 -4.310256525302475E-002
-0.185114904025127 -0.243518939981418 0.180836965300460
0.626767743796253 8.218816536601172E-003 -0.178000889715326
-1.15834872611540 0.142334305657194 1.24340725493616
2.23918259243992 -8.746598620252402E-002 -0.897583610101686
0.887554050378077 1.154900250405400E-002 1.42752584632718
-2.208582063904274E-002 1.41898362296550 0.435337341662809
0.811182012670834 -1.39006101562638 1.54573069102248
-0.631738424037689 0.611614019556345 0.734787372092365
-0.117193593920500 -0.201527924132799 -1.10084270543956
0.546067971570981 0.281850141385571 1.19193809769102
4.962717861512831E-002 -0.943344487050454 0.638671769500628
-1.29879632532412 0.860775336535801 -8.121556216152906E-002
-1.01587474705760 -1.54652870311429 0.430955985395626
1.16704982717443 0.132373771677651 0.766903766581634
0.984202589455453 -1.35495596558391 -3.526874768231915E-002
0.179973740722478 0.454982080621089 2.65334690585777
0.319469640090001 0.377951560963993 -0.197763003049371
-3.08243773249121 -0.202826238987717 1.40400604966440
2.07976130127415 0.553683415867851 1.47982911665319
-0.150444903295159 -0.812205762641434 -0.362952748758900
0.534429165668032 -1.25023381770069 1.69597605582285
-0.159442580986754 -1.93837649055869 -0.433269737851868
-0.981921796390947 2.48345972754192 0.418936036478867
-1.00442830139027 0.334516952162669 -3.725399285694191E-003
2.05472366632695 -0.190352555582053 -1.19166593604720
0.239498714138075 -0.848193898617986 -0.874110557468422
2.30803127140574 0.350143742676631 2.26468707180663
-0.196405462779571 0.786014642833665 -0.389444917480628
0.239033089732834 0.746525742805958 0.117451696132275
-1.29947628704547 -0.461099153417562 -0.769907830774374
1.04160930768980 -7.699356041469781E-002 2.97318538012036
-0.627929066639558 -0.674637307626246 2.29398203927108
1.58820692268936 -1.34603258125660 -0.854542882598880
0.735320701691023 -0.224098913037867 -1.23331774957686
-1.195384039470338E-002 1.23713678843337 0.386613660279838
-0.479122359703685 0.348248547610073 0.303717806846623
-0.299985862475601 1.70737604250614 -0.593992836706355
-0.432642395666397 -0.339597881695762 -0.727461781578019
0.244843968488695 -5.169914416158665E-002 -0.413086017879036
-5.447592276269459E-002 -0.915035503616447 -0.333565353760408
0.591665583772539 -0.591204047453027 0.223263880564412
5.977693437628887E-002 0.191613628689369 -0.239409881687447
-0.284288820958227 -6.884278899269219E-003 -0.718109679602660
1.29285860512216 -0.655835545322923 -2.15431194304068
-0.634650792966386 -1.52968653241631 0.350598676858076
0.616228462104118 -1.01550772786531 -0.755785325234304
-0.329788812811208 0.886166545828279 0.214937221005123
-0.516907638099487 1.80790618344225 1.24309022048182
1.23688357707996 1.32995823738100 -3.864746698848823E-002
-0.474728421927074 1.03484344149447 1.15341975875380
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.4266789854771 -18.7464903621470 -38.9603630214731
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.7837280075797 8.21338926394331 1.49224610471283
**************************************************
Configuration num. 195
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.688033931390093E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2741695663091 0.362909628027449 9.979618149698087E-002
-0.475711265160829 9.74554938987168 -0.469317179042632
0.337893278881907 0.550154661062863 13.5479222435148
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.62818537089143 0.521308225360288 1.39624333191747
2.31433588671216 0.781376899312802 6.15853192893622
3.83494047797066 3.07060633253078 2.74043622726933
1.52316496920771 3.08051364487160 4.47254752751999
4.64671649995111 0.954771425140447 8.12950536896967
2.52434647335410 0.924842062326733 13.1177886232947
4.23542977906778 3.53608352582671 9.44337969358744
1.84740580326851 3.22165034701215 11.2189974822425
4.59088692710934 5.45953665857276 0.961359091225390
2.08873829486039 5.75292546641110 6.02695351202956
3.84631442054983 7.80240633950088 2.70584493617164
1.27508052284854 8.01371379604831 4.07963771441345
4.69687462545781 5.96936566626073 7.67150581879216
2.29839913941563 5.78448001233915 12.9754261490922
4.00552871488415 8.21808873465798 9.35330047052804
1.55927348154803 8.08527076341662 10.9257236316933
9.62968599030862 0.818284116983288 1.11451215936064
7.28688231288220 0.828871428355798 6.50541378145587
8.99008741233263 3.16968420785967 2.74453161166011
6.57352209281127 3.17595924257918 4.54887631978714
10.0456420091440 1.10149910089340 8.03148574887150
7.50084156279075 1.10995463880524 13.1612660349687
9.44051384539888 3.59092905748263 9.53590789982981
6.98477063293249 3.44551113562845 11.2001247735900
9.60111882873381 5.63415038832967 1.05783480285457
7.30842375849915 5.75495719106287 6.05439974065107
8.64045448412235 8.09549091676143 2.44741741534150
6.39249207523686 8.10078663200947 4.30818326668077
9.86536386225619 5.97036291262987 7.73377196226007
7.54635940781995 5.97634369604149 12.8672219584375
9.22608664370973 8.41013555360020 9.25712239820555
6.78997572968366 8.30390334005702 10.9645226074229
4.30793624386894 4.54111963052152 2.31185866814566
2.27455977337038 2.29324962096903 5.69322073577998
4.23824180897847 2.02186739025973 1.57567119520826
1.73329930557455 4.74041761765993 4.82527164029871
2.22931901393379 2.86085834979540 3.00313123734027
0.916986898268461 0.354091792688407 0.606199193061566
3.45382707442331 4.92292833358296 -9.626618047446946E-002
4.65897321410625 5.08347604968035 9.00653269922552
2.57649625937672 2.42840407443007 12.4439805888325
4.50147241638598 2.54266715982197 8.19783094347401
1.83846634526173 4.72887903048497 11.8529901752952
2.59340028572218 3.28946562251240 9.84655804651137
1.11573086028319 0.369245904607990 7.22917607931771
3.64794282618027 5.69431436959604 6.43443713700687
4.24734364755864 9.33239225088183 2.29786737863786
1.62444024220263 7.29860010931734 5.55244585205361
4.36194884650205 7.00517993684618 1.40809351276349
1.54473148505626 9.67265367317246 4.34767573058560
2.16480118069306 7.66915923535779 2.82733219590433
0.950772597157106 5.14295540367498 0.794445536871288
3.11191595333520 9.74226911753434 -0.145647588675477
3.89243478033574 9.78746227450644 8.89484699461203
2.00356499375255 7.24354866882692 12.3257700741293
4.68145572649671 7.53027830691069 8.09840874723604
1.96061368998258 9.63676590802299 11.4335136394000
2.40556541045550 7.71818457589324 9.49351732111009
1.20815020037997 5.38530714839427 7.31509454233902
3.26246890167079 10.0890130968771 6.37505598127843
9.06025835914438 4.77812464703669 2.31867383324304
7.13816918353130 2.44982453533787 5.93678943739410
9.25308687250432 2.37136036155671 1.41979541217855
6.78813627459888 4.72461700893164 4.87373916432400
7.42073618912767 2.82218815990001 3.18560028600624
6.23251646915535 0.501268972154660 0.875832328258368
9.06431718870497 5.64288527187497 13.3083615217760
9.56133556434321 5.20930601524994 9.05762992587080
7.42692879621926 2.59797189425797 12.5339375237563
10.0543088375507 2.67728081412520 8.35444976292813
7.11345985628889 4.97935195288913 11.6535038314511
7.87834824655304 3.30167587117511 9.90445672129792
6.28517715807443 0.655766971244178 7.66121884993088
8.91547245317411 5.50083230726949 6.54644538408282
8.86744813457723 9.60382286983617 1.95343408617569
7.13093188832207 7.26705815338225 5.52279210673587
8.93749813429618 7.14418313247611 1.18619180234616
6.53567363531551 9.70362216716464 4.73058831559405
7.09788031028925 8.00842947487862 2.91976125736925
6.10120425364708 5.33384147507053 0.525103313689565
8.57870896483276 10.4834235282574 13.0793929265914
9.27170692717831 9.95097003667453 8.81303299371362
7.34218536665832 7.44928371124384 12.3086890411485
9.71616864262654 7.65803472122499 7.88735216467313
6.67450614461928 9.90107773706989 11.3772371530781
7.60993947300007 8.06707207756487 9.53509067645303
6.25561575793151 5.54026276565310 7.19716592108292
8.86631336170079 0.720269482749476 6.94230918155292
4.85630505358534 2.85925956323945 4.24104701064044
5.25257314454428 3.07286983706849 10.8774940511624
4.66312368503976 7.42208151555789 4.25314081757014
5.05415364886706 7.84697582424901 10.7695619663585
10.1606355520694 2.73880611952145 4.29078492937056
10.4108696837125 3.07835553571839 11.0981050680128
9.66481950848060 8.17028155555730 3.97631611049969
10.0867298551944 8.09467841121639 10.8100956032762
0.235904903473390 1.29982293319193 4.04354539275201
4.39930003824713 3.08532208620304 5.17838788578427
0.277613222974530 1.72544303543587 10.6919009866252
4.43131693168376 3.53429038430846 11.5155059339021
9.56064903226197 7.25914599557405 4.67420892838290
4.17943972649714 7.71499828107425 5.15817463040960
10.1419280587206 7.03388627240586 11.1741099090395
4.59707041979799 8.19069687951988 11.7136752562772
4.85269522709436 1.69591006710227 4.30250791393781
9.38943876069732 2.94086055475324 5.09817263686951
5.06559775664194 1.97174970271467 11.0728083789178
9.93121745785294 3.10312397744778 12.0735287714864
4.77413999703608 6.26369914915999 4.25259498135429
9.44677643500069 8.93885546721580 4.68216481498951
5.21216402589019 6.78174611809105 10.9778046787426
9.54786447782881 8.73809713027017 11.4793535714356
==================================================
Total energy (eV)
--------------------------------------------------
-811.080754810337
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.86854426778237 -1.93866054874849 1.02970603816693
-0.420590431906102 -2.25721812991577 1.00033309394786
0.666522791929140 0.308912695795473 0.919973309351450
-0.151381432402720 2.09212767354647 -0.330636457526137
2.23624971634496 -1.39954158888780 -4.21613818441808
-9.380595664393232E-002 0.869071988878728 0.473686350259413
-0.258292983549254 0.529541865333671 0.250017156556429
-1.40600654600578 1.22490872303396 2.52336588078749
-1.31608662097893 -0.610476873561497 1.79956842607809
-1.10713934687353 1.38287118419837 -0.739224051468478
-1.34454880584280 1.11498828824108 -0.273929697222800
-2.31406347901922 1.48267583573292 1.89617095577696
2.36163921894007 -0.331463710121734 -1.54395915108302
-2.06275476556608 0.128317964016985 0.433125531828984
-1.22718973289006 0.545444668172413 0.492325075421558
1.75346521949863 0.329866107520499 0.813460081592163
1.01575717716905 -0.839367520562326 2.27014427671086
2.55242746357062 3.38616689404587 -2.13416261954007
-0.352361881485773 1.48937649128819 3.22724492518445
1.09756634087924 -0.858180107302257 0.246605675415054
-2.04093043822437 -5.187888930360957E-002 -2.35587826080183
0.911362320102068 -0.282946073759892 -2.36669035853869
0.646421431696614 1.39402675465424 1.60686408679145
-1.06529116284267 9.558997521732755E-002 1.93366685212593
-0.734852726381601 -0.122738455395272 -0.315826229455643
1.10547549214803 -0.703253870765579 -1.45738220510615
0.765390721756253 1.53847686887690 1.21582430778699
-1.06485839628167 0.636640404045112 2.51715968606574
2.07234559278556 2.98034582161930 -1.31743108350610
-0.676342865976728 -0.919073755828551 -0.205302784183086
-1.18889053419701 -0.943456389756881 -1.08129992809648
7.718308306467138E-002 0.380839296674786 0.184581740432596
2.699734344982137E-002 1.58826706866087 -1.41233951977499
3.088445314084460E-002 1.50209691213351 0.180424004044229
-0.262172408526958 1.76652375127169 0.459262935645489
-0.116706055235891 -1.68190457089760 -0.737013442678384
0.670322527333212 0.147392193089921 0.151322166182421
0.829779260426497 -0.197039460457503 -0.467962656535853
1.09896499359771 0.508328415341549 -0.222595363330891
-1.86689593080299 -1.52951870306533 1.01652821414867
0.453467767693323 -1.24419760627713 0.368956460649963
-0.405169893918140 0.122318287417927 -0.474099428466210
4.304190316734851E-002 0.552538772983834 -7.676337345448232E-002
2.94370089477114 0.270459332101884 -2.55892450879675
2.58587403216965 0.163808150660007 -0.920496151023187
0.976508471758591 -0.237096874648219 1.08789208932570
-0.667651573781987 1.53237312296374 -0.839765572603569
0.902167717969026 -1.00236155678034 -0.675257067139550
-0.152471130472078 -0.858927073786579 -0.786338718625268
0.153703322522370 -1.30112075665660 -0.350282800747272
2.12821488174777 -0.866256261758875 -1.48803821542933
-9.748382052418376E-002 0.173982071158900 -1.03578282676682
-1.04025229366140 -0.809154568445722 -1.03046100646124
-0.257679113486472 9.251783876934729E-003 2.15050480092998
0.445922016975096 0.504095262777254 -0.960812391990187
0.275818556210452 -1.15510289343648 -1.82888107949393
-0.761536329075929 -1.44012696654399 -1.51157502774670
0.163855450586193 0.542418155314854 1.94570365489057
-1.19385606600670 -0.338824610749416 0.694871078691251
0.292234223462216 1.09262931445943 0.737372180543143
0.428984674021781 -0.509442247257214 0.778482067514203
-0.107317822280780 -1.23931470199181 -0.225464766217787
0.751250774686370 -1.52795455196022 -1.91282356135608
1.25562080890739 2.23468741080984 0.389407043329295
1.15047315716814 7.008588558295488E-002 -3.150327062996379E-002
-2.04657045718812 -0.627362988753498 1.02721337881597
0.529938768834383 -0.156325530983846 -0.151703571201829
-0.618888274545544 -2.46688187228162 2.65091759169748
0.343850197913657 0.415117435209544 -0.377628303332994
-0.367963317313519 0.709460778276846 -2.117983017716323E-003
0.220535765045510 1.23066634181633 0.452674941928490
0.871835374638531 -0.713824622692325 -1.80874116895941
-3.60645804480634 -0.248712833506328 3.00522682196963
-2.27956968345224 -0.291527567125674 -1.59663216945031
0.504992230977816 2.25384015974477 -1.14102622996333
0.520805127217745 0.464716787027478 -0.387025718972712
1.08816941732613 -0.921784231432140 0.130132988697673
-0.581199631912777 -1.58690080656004 -0.668981282690499
0.279687355957864 -1.11414560715175 -2.13156175830441
1.19891573320709 -0.751866632795278 -0.510125374224807
-1.39344203788042 -0.165422232541563 -1.87376854522604
0.196245954645449 0.457613082204956 2.25093952289040
7.918856094553214E-002 2.22376680791940 -1.78109631548825
-0.184913353200209 -2.01094403267175 0.642362562969496
0.638450604336703 -0.130489707525075 0.732904564020370
0.244236004068158 0.160778870024356 1.18806968515041
-2.21170630669581 0.359739696464656 1.90363140232575
-0.521213900224225 9.932262499216919E-002 0.181463320713878
-0.659604993820791 -3.42836911606051 -8.463958399824752E-002
-2.42554435903209 -0.966664549303852 0.301204459117083
1.37367139566621 -1.92739712633768 -0.585419370370478
-0.375106016216025 -0.418411193533485 1.32443281912542
-1.95118960822962 0.242576819518141 -1.07826890674268
-0.437473591066671 1.59694617829133 -0.943990887907192
2.15009323494657 -3.16325933471897 0.930720322182176
0.763636397881291 -0.813421161756635 -0.204718663786877
-1.00497265441474 0.728888275596945 0.482004539232024
-0.803825164993022 0.536130511101139 0.807585914294220
-8.421461600879945E-002 -2.38332845058031 -0.200544251882642
1.57962991008098 -0.113369109097090 0.725366781180860
-0.112878608633137 0.734694595136074 -1.06082729876999
-0.641590409075745 0.345759082756233 0.663288401397375
-0.824783115977971 0.549070952468707 -0.330883437052794
-2.373220686393305E-002 0.212541897022436 -8.641024592942262E-003
2.632123990484410E-002 1.07718155226354 7.189277370318155E-002
1.00530440207715 -0.827150370964288 -0.269580099717882
0.172524344298158 0.770463775136191 -0.298272475706807
-0.454874449804585 0.134461031727479 3.668246625588420E-002
-5.561459768808295E-002 1.58647022185975 0.156962273018543
-1.04818675772643 1.20895822158991 0.366467017223324
-0.718683729455113 -0.580584562835961 -0.562522134660623
-0.363461978218473 0.231566348235308 1.12401305935696
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.5805926555863 2.49843398062265 18.3900246087922
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.839681914090250 24.0468284582190 -22.3023946308607
**************************************************
Configuration num. 196
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.454042338026823E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2965831297226 0.351279585273749 0.133202581515319
-0.475556723984252 9.75256841143885 -0.451152881574599
0.338295115199060 0.550808927177870 13.5640339791413
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.72104620029361 0.389072129427804 1.35240638552954
2.32600693274153 0.824259884620016 6.11327281851292
3.96142368820306 3.09959631832795 2.76729545642078
1.48589921571335 3.09204634750681 4.47807426501181
4.70605777881952 0.924359235808585 8.01439863427230
2.43280594204672 0.914345398794986 13.0777175571483
4.25140764286281 3.51595282581994 9.53010072080185
1.83672362755948 3.36998881513352 11.2546457141803
4.54842773112221 5.39219253777129 0.964813586832121
2.05117451408624 5.67761298383174 5.98593132261790
3.89388247622551 7.84474227684887 2.66581127015776
1.30273838312093 8.07089240742871 4.08184236577152
4.70831811105789 5.88417474120248 7.79656343076556
2.16675736713085 5.86603934638491 12.9790771873266
3.96284542658093 8.29306460358909 9.46785134754219
1.45779663201498 8.05588098297589 11.0214809454427
9.65652869917064 0.705144391636764 1.14202356042142
7.31559780395401 0.867099246999716 6.55509680037211
9.04232132079245 3.10014420481657 2.82263732926162
6.68318095172108 3.18627259179825 4.66945269121646
10.0545770648988 1.20925043061560 8.03454024607283
7.59550179478168 1.13115527574412 13.0412107625805
9.41173429820022 3.53948610078798 9.68413287504356
6.92264750691560 3.47514118054836 11.2877462337604
9.59368199030092 5.51538646318805 1.19411794162673
7.29402377142541 5.85551082543074 6.04083320910292
8.72964987229742 8.17836571409644 2.58826800545985
6.36830434693082 8.02427054422209 4.34262437066596
9.87736041724198 5.99559534260219 7.81062846486334
7.67582074604508 5.92779957685936 12.9679204473194
9.22541851571786 8.49073309968431 9.30308239774792
6.88442769939593 8.26990389032734 10.9691221528230
4.19687057778140 4.66456088232492 2.29863799303808
2.29879817426820 2.36095396175466 5.69552879711834
4.29719564561825 1.97164013531677 1.50448632393070
1.77343045911006 4.70935536966783 4.77565341998973
2.37624704541518 2.91940374417319 3.10079484755368
0.876573824654634 0.181810492883750 0.574882655994154
3.76167346307863 5.59785983136604 13.3090195723608
4.37435906894212 5.12303961587312 9.17520007615687
2.57771266544913 2.31400697315068 12.3131216628156
4.57783645725053 2.59334699075426 8.16166976446389
1.61837851080133 4.80874855710086 11.8204347795576
2.65753553805439 3.16236050862541 9.87819797628666
1.18539054509479 0.513994646908185 7.18910949855845
3.61649542544661 5.56653314142823 6.65952213918775
4.21893344901875 9.38120960656989 2.39299249490128
1.76310051053548 7.23579824595170 5.44916690744563
4.37256404330071 6.97116761728904 1.38239515382450
1.64730315935267 9.65126005266750 4.20127837845823
2.24481729168045 7.55691232841791 2.87639395781519
0.898078889133920 5.09665231389278 0.692910943822483
3.02271807071996 9.74888022925388 -7.023205158749642E-002
3.83471344454923 9.91895553020483 8.95636194743814
2.06911387901812 7.37682193547742 12.3594249163610
4.61261679607289 7.46152066715259 8.15574440808387
1.77739543824271 9.65462484400120 11.3232866160096
2.42142246510832 7.71044434281070 9.64163891794399
1.09113843287019 5.40442552059209 7.19522444617812
3.25959256671803 10.0950395506882 6.38482902755359
9.09780803937547 4.75304614204373 2.46038338615718
7.33030409006660 2.32429678425884 5.89171482807339
9.17444480797949 2.33473723731980 1.40465160159466
6.97000938372337 4.78453655791447 4.90797002664456
7.41250632414327 2.88523141036025 3.18899281100341
6.30439629214771 0.301265746126524 0.784112284631500
9.17881535997756 5.50243886834164 13.3920197911475
9.50853244574955 5.26921513869844 9.26458385464041
7.53413902095557 2.69751101720622 12.5099129344463
9.97722386563680 2.77002211484159 8.37868059321835
7.00392038632317 5.03386228425589 11.6978420809898
7.75509086254212 3.27056815096058 9.94070539291539
6.23309328711469 0.617287018578546 7.65528422255853
8.82112088655856 5.56699728642240 6.56028920182133
8.71186475949639 9.72741065101607 2.06643502828116
7.36058663393936 7.40556233181311 5.48196094076704
9.14932510371241 7.08366052521254 1.39494947252359
6.47116953733975 9.59506747794855 4.87406033056130
7.11915571854261 7.88532949048723 2.89988556125765
6.12956842252802 5.17537024865525 0.523019868409296
8.65301490566013 10.4380527867744 13.0813269599338
9.37168567548078 10.0073977623820 8.88609932305641
7.47530062400600 7.46386066020992 12.2877733914665
9.66353571000008 7.56799132280956 8.03484274592067
6.84452650531562 9.91866699711571 11.2948259629658
7.62145284024516 8.12165181034313 9.57031194335392
6.16015507692259 5.54056489605505 7.11797950110467
8.89029573232686 0.642737689907293 7.03231285190185
4.89003165411012 2.69142100173874 4.40409782495746
5.14237884241075 3.04758003975988 11.0296101591321
4.71683536349340 7.42362174415820 4.37572005487712
5.13176403890276 7.73800345429555 10.7954050687261
10.2062223895750 2.74065565224389 4.32142779700704
10.3680345890592 3.01582401577273 11.1304524430512
9.81863734876455 7.96598340934824 3.98503903115533
10.0504708611396 7.95346462898939 10.8215931101021
10.1493731372386 1.58519152086396 3.93651521088968
4.38821203017239 3.30341166442545 5.15743480081298
10.1077929299483 1.97213665423491 10.9827474256728
4.39891444999278 3.43829187122647 11.7397367617443
9.77154224066756 6.90229853274961 4.23147638809607
4.18509958274942 7.85373031459446 5.19064774552321
10.0567416200669 6.85545432833307 10.7667470910785
4.79867987081982 7.81290082956857 11.7945012968876
4.65759372019421 1.58537855418830 4.48271153396948
9.43324335825970 2.83250279308302 4.98894023154669
4.94418183236827 1.99303104352922 10.9764371881801
9.81110544258123 3.40664887186543 12.0088660035216
4.67527076577353 6.21026880248354 4.52789798902754
9.23986270418293 8.54516297618611 4.93548972469742
5.11607423385158 6.61898872863295 10.6545463265540
9.36400132873508 8.17752269105814 11.5968038477233
==================================================
Total energy (eV)
--------------------------------------------------
-810.407737324578
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.621937230192896 1.59650688203244 0.349723878319280
0.842191265609777 -2.34275064803786 -0.878273186131678
1.04685480340717 -1.79349098002430 2.638608575750701E-002
2.79345194173168 1.32824783765724 -0.961332769331225
-0.945244406779878 0.847663475497720 0.751060190352426
1.66697747159866 -1.40735748035760 -0.343557497207223
-0.604947749020184 -0.542198091503449 -1.21975098883001
-1.62447979287353 -4.54790876425242 -0.790654218713524
0.674035448988268 1.80301380073337 -2.66836058989223
2.70309191767321 2.97554927569930 0.682633155998064
-1.18533051797050 -2.04111524355337 1.76569061296863
-0.268937221639864 -1.31331869822327 0.730728456770420
0.183160461372644 1.19097061417265 -0.923263813901338
1.20812896752096 0.177489827310988 -0.919888259035756
0.330103065377601 7.301536686657034E-002 -1.65429412892029
1.69965940702060 1.26999650002184 -1.30014841514755
-0.853972541300313 2.17964427834346 1.48707887827207
2.08264550431528 -1.53760919804289 -2.37162253767513
-1.50396834502083 1.83566314604601 0.624523087655444
-0.711209789836406 -0.496127067983998 -1.86251889144971
-0.103142333740691 -2.04740169872547 -1.21100264603533
0.439114471287839 -0.466299429465105 -0.146077210523214
-1.39467449695735 3.51214484742879 -4.394817410506119E-002
-2.38710459929590 1.29059334384016 -0.636420025654809
0.687364091360317 2.09708777354290 -1.55841346314853
1.56756276741428 0.726725382841401 0.571256707174568
-1.09411832395498 -0.940268413979437 -1.11965500878901
1.86374795985799 2.35544166932597 0.704177269821276
-2.00096346380293 -0.793155682343844 -0.104574809228520
-3.58727592129974 0.409233454480586 -2.49327801559882
-0.868148123392967 -1.97550111191942 -0.457002764546136
-2.07636584218801 0.519959318175246 1.20346273505784
-0.301136393583925 -2.30882592726783 1.60499573851903
-0.259507503216267 0.493598091654361 0.188621071434659
0.383624270991464 1.98927118640954 2.10847480495945
-0.863495738134080 -1.62430381176257 -1.03589752921862
-0.529059691422099 -0.325076034661675 -0.206778824154537
1.06806632826155 0.287613725436092 0.199809435721660
0.492553411457172 1.129592878286034E-002 0.846615888710849
0.294992404804363 -1.38495231887608 0.260766212772036
-0.314661430897409 1.43962648835017 0.768781920879893
-0.140831904733549 -0.599192020689091 0.713875643434105
0.712009071867495 2.33149866985381 1.04863845178231
0.515505333988809 0.950356643435481 -0.517668702497303
-0.973870809725909 -4.879814571501646E-003 0.596756947305022
-2.24792658010993 -0.479719966379881 -1.75202660144062
0.223599639269768 1.68151685739269 -1.74963306223899
0.312284976789914 -0.525609099835807 0.118068522536261
8.874744718359148E-002 0.156011544171572 -0.347458146680680
6.879847807046299E-002 1.78947622733145 2.52038380873094
1.34804198862722 -0.114377599241982 -1.20060986190725
-0.753310776587173 -0.162661261005705 1.09567410360641
-1.16805273287700 -1.02280561389530 -1.48114785797983
0.514163084051825 -1.13198366387007 0.610873982353763
1.497523249328958E-002 -1.26380395402736 0.776902224598908
-0.259393087520418 0.912200397402006 0.342999689633947
-0.377811613396173 -8.834335798001283E-002 0.751343329535481
-0.667125060722482 0.452446445702257 1.63789716837832
-1.03094798818600 -0.984537203475469 1.55493865433805
-0.461910544865175 0.753035481795794 -0.786282252162475
0.259969681213152 -1.89734064165685 1.63105460748091
-4.655189265641419E-002 1.41288850077112 -7.418753303765771E-003
1.71191502483923 -1.93501761347682 -0.501989886644057
-0.304538825068066 -1.04498407760257 -1.27256140972717
1.43184657215367 -0.185171909804902 1.12485004600406
-1.56083420891453 -5.327992150741440E-002 -0.254835697195107
-0.641776325260986 0.469699850357150 4.628556441672117E-002
0.388385963456777 -2.30898097798782 -0.528655500376126
1.01596849797023 -2.68763932619223 2.49243080000857
-0.231117078308670 1.935751293586398E-002 -0.484389797962047
1.37603604385223 1.14254018759382 0.941091875368369
2.23203487060509 -0.442366761213616 -1.72438933669331
-0.214354223206191 -0.113433492956803 1.48531066057318
0.844420899212365 -0.145685972276999 1.25658913564574
1.03426467850293 0.100845273952444 -0.149797201104965
-0.288811064407332 -2.09115940378534 0.827477215714376
5.700490109040779E-002 0.469080447356178 8.022453839327262E-002
-8.192041563193722E-002 0.250241191092113 -0.396311096217607
0.488901559261811 -0.166208053408533 -2.543249234567392E-002
-0.226482270881972 0.155894569463911 0.364385162368078
-2.01754907837893 7.014439821494127E-002 -2.02630160506834
0.655183739771950 1.96488038640247 0.301104208810989
0.824298866411737 -0.549616853125619 0.619939101601332
0.135166326683257 0.873392003547825 1.551669444626896E-002
3.491595069747574E-002 -0.249530717446468 0.565410810387833
1.28692024552722 4.628631890839550E-002 -0.930142910083667
-0.931710720608048 0.286132223825700 1.72165874480110
-0.850577286800665 0.488260077447923 -9.726551427813498E-002
0.236027165245166 0.343328320650437 -1.22240569273226
0.295515038369469 0.656077349526535 -0.410604227937003
-1.19737844178364 -3.57980028435926 -2.03480526096257
0.138806081828682 -0.663502492097714 -0.717362692179868
-1.69892277370070 -2.86084346058447 -4.55139170610203
0.196736913424290 1.78165488223935 0.446610835500428
-0.719246531759935 1.75638315182061 2.90367295965317
0.865617936657125 -0.290650029994893 -0.606728490908445
0.877907698396957 1.97356352008089 1.52085067685695
-0.484585944077469 -0.299498906976755 0.325201445973510
0.703807493103250 -0.825582124641202 0.566246965860065
0.799879667649526 6.453393310507383E-002 0.645950723244030
-3.024824925140362E-002 -0.279022928910809 0.264706583426455
-0.673687030316837 0.534330353417764 0.784825176181522
-8.007513916672486E-002 -0.161536428182160 -0.165308577046442
-0.965904920685696 0.485160169998796 1.49302498348949
0.501938356722332 0.995376283956003 0.408517829382247
-1.64718876181051 0.151075801515997 2.59190569610491
0.102424295941668 -1.09284482076907 0.298228372049725
0.113813724854836 -0.319097665093510 -0.135566479215687
0.134785543863057 2.80010791883464 -0.490791562021769
1.49979941252203 -1.44691799861598 -2.14849340326283
0.128937166945166 0.741507551390309 -0.122238792390288
-0.349265038562134 0.492519438059292 1.38908094782477
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.5254250072387 -31.8386900243355 -8.25624206825165
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.16161098820165 0.438881104361830 -19.8430649553565
**************************************************
Configuration num. 197
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.454042338026823E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3091888595845 0.322678038720842 0.147541502612687
-0.474529120157070 9.74236579558712 -0.430952711326807
0.338852839249300 0.551717008234837 13.5863960755141
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.71801979819979 0.468560308040676 1.29628320894256
2.34563419650995 0.756682517172336 6.15192979339513
4.05871537417467 2.97281428154684 2.83577432637469
1.60220592864444 3.10467187396805 4.45135527725517
4.59441267035261 0.936569725050147 8.10624987315826
2.49638939946356 0.870818919704562 13.1271679350582
4.23107460385807 3.47951183562924 9.49678470120167
1.77491439253223 3.22746223044912 11.2943412196230
4.52115476012268 5.34657994950738 0.953693897248342
2.04379321806525 5.72447262015601 6.07024866691673
3.85197558034162 7.74714039326980 2.66990724778560
1.33836517031976 8.03414695670803 4.13192132487377
4.74160858933977 5.90025173377974 7.84623319677086
2.23145035407713 5.81666997794549 12.9927027937660
4.02760464841086 8.25525682457912 9.46724292057938
1.60080374457051 8.07899974584423 11.0205452889104
9.58924196854682 0.717631628453766 1.11871110694605
7.29287036829111 0.800446564887194 6.51976816643851
8.92930481328686 3.08903620008404 2.84517492623960
6.71229304874342 3.14393874093723 4.62191380817755
10.0244177643113 1.12212788440195 7.97554952501143
7.55722135489889 1.05076494575840 13.0860341152589
9.34688699032136 3.59448592775206 9.62919178850796
6.92347753391110 3.40870937422245 11.2949413304128
9.66908266301182 5.54763493066807 1.26157172763615
7.39044494602117 5.81274827204167 6.02032937124726
8.70461978522383 8.12329513103996 2.58138327499488
6.44568202190102 8.05220482246676 4.36124702305945
9.78369440245402 5.94457253637882 7.84385662756195
7.57547611469966 5.97294284635954 12.9485804943995
9.18745807782733 8.43784522790116 9.38982461511800
6.77502327545783 8.27490938083383 11.1356212685188
4.10567077349520 4.60352677902492 2.37166103710999
2.27924333156700 2.31221978749113 5.75820633944934
4.39708506072398 2.02219286438522 1.59602960842004
1.66118771479911 4.64690529517728 4.82488651051443
2.42298833902010 2.92781007969540 3.06089694259958
0.866428824708298 0.153609878234527 0.580267918420409
3.79059596435703 5.55406492981084 13.3529612581591
4.34870343717819 5.07131180413445 9.24965611288276
2.65151255450810 2.29818313153469 12.3434514578366
4.51740352534243 2.52863156824537 8.17818213484280
1.72816213598485 4.87240603368078 11.7777253452473
2.66440600676560 3.15170617825717 9.91054048944494
1.13469597575055 0.405345258035288 7.11059602630919
3.57913076046147 5.51202122368727 6.69003468660044
4.12323829768628 9.44187311555309 2.25780951785419
1.93373221252703 7.23889284553213 5.47072612566893
4.31361129390926 6.91784515254430 1.38318387988045
1.74898628901662 9.66476715764422 4.32123372672185
2.28271678920705 7.46529592086022 2.98563272144418
0.922500802569705 5.04928835035251 0.712764905409894
3.09646879267576 9.69117328266434 -0.201568586826471
3.82022897108736 9.80888492228159 9.08008959604275
2.11777853923412 7.32810584006230 12.4831117907281
4.57011701576832 7.49353555807609 8.18185467604524
1.72494452077596 9.61343611164900 11.4561882706342
2.46551923020679 7.74413281479915 9.68639551467000
0.980443282444961 5.31966257893912 7.24807154320638
3.23500203756889 10.1195468160398 6.42033434811619
9.22290024192955 4.65282291987124 2.58969744789478
7.23759149092479 2.24235756504030 5.86797430089334
9.36900669872001 2.23645417380967 1.39852404289675
7.02084341024268 4.72224869671838 4.93932973205789
7.44807796548507 2.78295786048775 3.26279402659019
5.71867602680760 9.93885545246562 0.256756720486285
8.67464793875133 4.94457800109113 -1.935541889842700E-003
9.50114518283972 5.09568527231481 9.21059284643690
7.55539983247101 2.61203901440387 12.6358688988975
9.80503582165770 2.69848250081587 8.30064029760122
7.12063695327011 4.97888897550296 11.6931717426669
7.81063518147435 3.18494209987722 9.88773820740167
6.13943810307144 0.614574343790120 7.65800327697793
8.74542847081788 5.52477700267362 6.71056887983841
8.90081184811175 9.70991126820721 2.15380743788102
7.42704498657330 7.28281743830807 5.42184476600794
9.23475290366058 6.98852890286860 1.51668088023894
6.48735399449647 9.59978394372748 4.80326659068487
7.07988303618604 7.71458343105749 2.81379195872871
6.11184212023713 5.10885613993820 0.583007109121329
8.55769282027860 10.4769017474183 13.0116182664016
9.48055804119437 9.94824137356192 8.94801052397253
7.53020490600859 7.49728196556003 12.4523885448057
9.59982902599134 7.47975221443945 8.08795842522468
6.85546546116887 9.86212203439241 11.3504353990423
7.53906207644065 8.19800956386714 9.64500705513431
6.17202914470108 5.51527391441788 7.17541212976553
8.75007027145481 0.559342754292424 7.04457499573484
4.94667977785733 2.80720177484676 4.40899086730073
5.19533493536280 2.91590271466769 10.9589705316079
4.71038949449538 7.52931211995977 4.25597210975227
4.95939816975686 7.73638010476613 10.9446826191613
10.0840933744135 2.66794427465224 4.31173526450083
10.4127867031251 3.05119447767520 11.0887735102659
9.85332840170466 7.83654392536304 4.07165073954773
10.0466452069923 7.93289360069714 10.9951324498245
0.121686536447259 1.10731126062573 3.96853623620058
4.25596839339093 3.01523768720318 5.17190897184696
10.3767419033089 1.88648462945187 11.1324061619212
4.82921804833212 3.44559682381188 11.8295788311002
9.91154049939633 6.71279044374502 4.19048502283687
3.96284268910048 7.91096116629602 4.98125008658983
10.0307583812913 6.85353274781511 11.2460045100565
4.30416255429288 7.90473629316514 11.8392546843202
4.78882387762748 1.61957916669693 4.27392367120297
9.61763863851516 2.58686182275840 5.24979080851973
5.02068456865755 1.95099176532832 11.0578377331749
9.85821841604185 3.44162447843026 11.9781748133269
4.63362458247907 6.29147650137819 4.48231773315250
9.30865742934003 8.13053918043952 5.09163406047976
5.05396251260551 6.59857870220677 11.0133638581876
9.50982153890446 8.53515778850289 11.7122213490354
==================================================
Total energy (eV)
--------------------------------------------------
-810.837816488111
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.894061393140244 -0.710473634721070 -0.417916503452454
-0.525673163422135 0.128481605325835 -1.54872665211442
-1.35824625446536 3.35661988725447 -8.014981928154849E-002
-2.22072300238125 -1.69243257268628 -0.361580441584954
1.53219973944497 -2.11140000693689 -0.246025226116695
-1.13819243922406 -4.608274508034900E-002 2.899742415288464E-002
-1.25065394958000 -0.933655483403547 1.16722859847420
1.55555869142809 1.59251721609285 -0.661078725608158
0.327937542239507 0.313821106061010 1.44444974172830
0.642825279976341 -1.10635164841462 -0.187454725420797
0.526535280118196 2.33842193159723 -0.209621647227847
-0.791211169475505 0.459623670315665 1.01758553316446
-1.21259035200527 -0.330354884748322 -1.17586499103471
-0.466631324462383 -0.364758531999483 5.428016323426968E-002
-0.972206741826644 -0.448050099826455 0.549150150966221
-1.75576771099881 -1.45010243601515 1.58403158956888
2.16173684547295 -1.88659085869603 2.401096659188890E-002
-1.99204604788623 -0.440799445707955 -0.187762360741331
4.30153439508393 -0.855695608353896 -0.511548296371439
-1.25723288344087 0.532734230879875 1.87792737599100
-0.842668591668205 -1.27333425953921 0.355301879987092
-1.79588131213856 1.08774917297419 -1.73757353054285
1.46141286851606 -2.69719652873498 0.292057538790101
0.895082279841750 -0.722453646327850 -0.412839510244513
-0.746023958604542 -4.29988913927379 -1.27794981738373
-3.16388533341742 -0.750414306270860 1.62783628654525
0.326947080545016 -0.483963134498074 1.06542141245845
-0.563073648836730 -0.291940253494837 -1.33993394079895
0.568754452020955 -1.25202036071350 0.641523678228231
-0.697961494342955 -2.33444214066612 1.24555422820018
-0.485232242396500 -1.90662305157507 0.232184337148579
-0.685585917234711 -0.830895126179349 -0.823953415641665
1.16505701719821 -0.993353637328197 -1.12887344847430
-0.207773113820624 0.934660957359167 -0.664238261427180
0.791646970399585 0.138357545227486 -0.660611845599696
0.581445799359691 2.55316353123598 1.39040204957635
0.150130941342242 -1.16313151996465 0.316519847941630
0.610757638814501 0.328394677824439 -0.525712548030147
0.780269136301348 -0.511017605638709 0.213099432931560
1.07200917039632 0.786021495433747 -1.61168563236719
-0.875716635062560 0.588401262749836 0.968652376103089
-0.399767036419520 1.19787712809137 0.671087398378762
0.277420119991884 -1.95548293940515 -0.270257783438218
5.276823299352169E-002 0.336851893093109 -0.226494121273968
-2.10219614087656 2.157420491047742E-002 1.36611851591120
-0.495848585393562 0.189345270705989 6.966661213429641E-002
-0.501597903111295 -2.39512195780314 1.05504930981661
-0.606906967886835 -0.221418652676877 0.697065912096878
0.260407166602246 -0.160996158172304 -0.983679736437103
-0.701804391963751 -1.55022228404987 -3.747333053473743E-002
0.180656102254967 -0.102402388379587 -1.92471119126506
-0.104280335025398 -8.653812554620703E-002 0.157617242240393
0.400841576905217 0.167009801402589 0.277368514509193
0.573982219474317 2.06071965932106 -1.16685191005306
-0.365257506897650 1.22463097419758 -1.69203314185014
0.969414880943179 -1.19387174765436 -1.41828152162485
0.217243686609219 0.551102327197724 -0.388103592002059
-0.236640750813508 -0.212186875235608 0.547012707233974
0.889391815780397 0.232376254772624 -0.432068055447957
1.05628063817353 -0.111389701876454 1.12176104477332
0.462453421859758 1.10556090785882 -1.23573480127686
0.147470109387009 2.03442421585804 -0.296354794865131
-1.27293677537581 3.21397283367431 2.00026605415549
-7.398054652378806E-002 -1.13230964779304 -1.48896057479340
-1.15847530389827 -0.853195372972861 -1.25736431583481
-0.329904423168985 0.122627417930235 0.296274432367149
0.471582748324169 0.963671889147200 0.151057555370262
0.159905475251451 2.08585756567315 -0.406042362410065
-0.944858325717684 0.479672744583681 -1.02987865738591
0.398493595060997 -0.600685737741338 -0.175735436051781
0.239624813535660 0.985270522312746 0.359167676833131
-0.989496125508880 -6.700781058500060E-002 1.19884441298762
0.438542635059728 -0.183965985923215 0.138314964221785
1.65956702822958 -1.07945415575796 0.186717948861499
-0.534905543371525 -1.11405563539747 -1.14808119342618
-0.671512700499377 0.433941361066730 0.147855283490143
-0.789114146135431 4.13125820396707 0.170686672258717
0.329155858166850 -6.486878197106583E-002 -0.202379242607590
1.20432268130221 1.25052705681615 1.26175473993933
-0.535429694445059 0.366388449101729 -0.847739898708685
3.26602642799226 -0.775812764668053 2.15108878626324
0.345385122114863 1.55099474304101 -0.788493146816550
-0.774093431428751 1.07170566138083 -1.38483840964626
-0.446008674230079 2.49694600656927 1.14957795645177
-0.668008434667334 0.873742577181690 0.488182779346566
0.497183938078850 -0.690451680871538 0.815545412276042
0.247614726878115 0.897615375131783 0.185167272814998
2.70616710562029 -8.781845447384151E-002 1.30018145008825
-2.514173746996709E-002 -3.32385639549273 -2.03530541333131
1.90267467676110 5.10988290079744 -0.584000875354255
-0.459366474919516 -3.66408165657263 0.966357322948999
1.22074089156469 -0.944760197737178 1.45959841396938
3.14428910043878 -2.96783661554634 -2.33512685493052
-1.62615320257433 -1.34288172969537 0.456340651213345
-0.835406640695901 0.291397731769103 1.87453339876749
1.69814471841850 0.371502013921519 -1.39094754644222
-0.931859682539631 3.27769586781520 0.472631122354239
-0.677448941585578 0.700570163596773 1.45243263747832
-0.161664151477095 1.69368502813915 -8.819960447647775E-002
-1.00957864969687 0.142388763774763 0.515877050782537
3.195978897336562E-002 0.678391823867750 -0.204727789114662
0.793886354870016 0.193906270524732 9.474636023225524E-002
-0.433674846484009 0.349124485757626 -0.245853207539267
0.749980223500132 0.438852956023355 -0.217865757048664
0.839336961942716 1.56547759626820 0.822673874360468
-0.960603469973667 0.167345790019987 1.49753151345911
-0.734184489742694 -4.83834065667198 0.678106345203770
3.518736452563689E-002 -0.409450929343233 -0.134977229035787
0.299162580954598 2.95577263899801 -0.725211127845359
1.16148769887597 -0.224615579581784 -1.98217688457024
-0.357844107861692 0.998876090101760 -0.694280135645358
2.424364557578215E-003 0.115206388705684 0.852630377818782
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.7280293895432 0.798755191315512 -32.4460157100722
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.8885773497662 15.5683149296716 -9.87148063088430
**************************************************
Configuration num. 198
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.454042338026823E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3218715940601 0.279459612982906 0.148025056258195
-0.473713510870696 9.74263993073980 -0.400114305123837
0.339398369521667 0.552605235497253 13.6082692590709
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.71735497087445 0.521630706773178 1.27193978682492
2.28070280750032 0.744455709825880 6.10546954995307
4.02508846672051 3.06838279567662 2.86842218537682
1.59441482186004 3.05544186695282 4.41335655774638
4.67242345701686 0.852408158281187 8.15603582076807
2.40229239501418 0.761720003448823 13.0854756601946
4.13162503845145 3.42364087410587 9.58160280907138
1.74991167828705 3.21490853410036 11.3586583134165
4.51332001105957 5.33090691990537 0.987716767282679
2.01401371023416 5.71663160988644 6.17656869814834
3.85416638783472 7.82227851421617 2.61029152467409
1.38194048832257 7.88478701042271 4.19996400252444
4.66358685041260 5.84072591332150 7.80929600312862
2.21084459213692 5.79042408320382 13.0491733758019
4.00952746626334 8.22878924027520 9.44095313369277
1.56900705185429 8.06706773899728 11.0637903363696
9.74607036197464 0.613753830935277 1.13352149649648
7.15855613580504 0.747684225013886 6.40812959549317
9.09385573374122 3.07181107097468 2.89508832583924
6.67979444263010 3.12032659992179 4.60128010929178
9.90228730879600 0.971035407013399 7.90117064617599
7.63496607070531 1.08854075196587 13.1751456411297
9.36455080388125 3.46261155582258 9.59630133552761
6.92283410903340 3.42398619684946 11.2779412292227
9.61286372776117 5.52483070929010 1.24341491450876
7.29322137087134 5.67964110263979 6.09239098034782
8.69887501813761 7.97391482848855 2.65088979456173
6.40014296195200 7.96203627744120 4.34195677039851
9.79176864521009 5.95069004043290 7.92300867150373
7.50025425397918 5.96501440466589 12.9914345345689
9.11595105823626 8.45632390935213 9.48830771178668
6.74188966056899 8.24975054519181 11.1638247879967
4.34117545120007 4.57935049523901 2.31173009349354
2.35707007633693 2.24121555267594 5.67410378697768
4.64097486563884 2.11298756406916 1.64631575024872
1.69372792815119 4.61854828959266 4.87169581332856
2.44199798845817 2.82168897982948 3.05065089187637
0.958717147730693 0.144043108478343 0.594358211152331
3.83954966283612 5.40756628020927 13.3922402537498
4.47648101490352 5.00023804833304 9.12350802114029
2.49768532219244 2.30992273952095 12.4481092551883
4.33198436072400 2.49841805450172 8.30314982693314
1.82973782653877 4.78817089141742 11.7901764991450
2.62886850898520 3.20825685855348 10.0250072092512
1.02200173986516 0.329175035763971 7.11534639012211
3.56656687688856 5.61183910798605 6.62874146836347
4.18822018644849 9.41194904964908 2.23932099939088
1.77750756111636 7.16972759583500 5.64175880229085
4.25245016918391 6.97940525165364 1.27235616498175
1.70130226937558 9.60026231967015 4.40117077208412
2.27675297024541 7.43107939858719 2.84272389639045
0.900614636053513 4.94892767558411 0.736208296566788
3.47626193212272 0.144887835419955 0.230715676863075
3.84859660795521 9.82586861725720 9.10752166756648
2.26241787060539 7.33552875988636 12.3446714499609
4.57838355548525 7.45240114573616 8.12390658260626
1.74988461624237 9.71012029375838 11.3410471578173
2.38592149729475 7.81062845769907 9.67787409378543
1.00758743342911 5.29240253914448 7.39857599725903
3.21728988073702 10.0474067749819 6.49779884828820
9.38356437127017 4.62816453993889 2.58305816325513
7.23553829759188 2.27109196286043 5.93245458923665
9.48252043251994 2.11369288579006 1.50029930366738
6.91258932489543 4.68745829681195 4.88253579930862
7.49655831362725 2.75321246914750 3.14337831046629
6.16434981819683 0.197562707946377 0.713263520194439
8.61259387863359 5.16431984244813 6.030615263985446E-002
9.56010333593096 5.10192920571109 9.35855918493457
7.43395346995281 2.58699111564099 12.6419083946322
9.94479461685417 2.66816073165129 8.26451552167558
7.15617854453895 5.05067088664420 11.6572629259975
7.85676249289394 3.08123611501646 9.99049017078437
6.17790068286337 0.554080999142336 7.67601239134051
8.72621956198967 5.33445357356927 6.74811219604330
8.95568883871415 9.44077812472596 2.04027938218329
7.30148758592436 7.19619811448467 5.47730013420654
9.47987575840116 7.08678070282643 1.44938523806208
6.51288316786477 9.55200633950117 4.65311963914782
7.15403537569851 7.76867898599295 2.81793400230072
6.00812292122023 4.92364325007961 0.444461667432957
8.61872127235109 10.4489893219226 13.1662267411966
9.48939601978787 9.92519183147906 8.91614610913470
7.54087841285283 7.51770926324483 12.4320863323838
9.60358015537395 7.50336254879870 8.17712470918080
6.74355494805465 9.84808714472182 11.4650001922201
7.57515312412351 8.01741580421030 9.74232355788251
6.17324834915311 5.66970595495138 7.27889874514300
8.14819738888011 10.2053407140825 6.70244652414871
4.97116288176345 2.57210048472071 4.43256667286366
5.14789936055871 3.07230695428282 11.0602295601298
4.67189163890288 7.36322033802737 4.29974226258142
4.96623571015444 7.78994037473046 11.0177072614102
10.1435937044822 2.57198575727824 4.30160664996236
10.3878643867814 2.88391167216310 11.1568377447220
9.92107720360194 7.81520224881826 4.04884415011989
10.1203679742507 8.05263855152300 10.9825908358263
10.2713458465267 1.48169137163198 4.54451696925060
4.60172906584333 3.16250865861774 5.28219741292428
10.3879697151087 1.83669053764454 10.9699568692992
4.88351016117791 3.49660114632997 11.9885148363789
9.94917574905799 6.78431821570386 4.26580794145204
4.00152883429153 7.70416306875171 5.04827703077744
10.1615260699694 6.94779565473095 11.1445457409578
4.50460902675039 8.27800196129536 11.9260291074948
4.88762671011897 1.47344950087706 4.55671658820287
9.65316587365392 2.64089746032404 5.32539522386624
5.22589427902422 1.95633635584110 11.3540701901114
9.78559006595213 3.18177540269796 12.1049678035535
4.77536981089888 6.25524123211602 4.49714032416398
9.21431548295782 8.20835561072801 4.80722939611422
5.06532183771715 6.71720331509974 11.1317716421458
9.67350095396969 8.39401845650823 11.9304632950179
==================================================
Total energy (eV)
--------------------------------------------------
-811.562340392029
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.66034659554552 0.839994480178726 -0.479680505270396
0.682357580848526 -2.22575981251163 3.28119530360868
2.12870924763359 -1.25013048140665 -0.773073106473325
-1.40451427347821 -0.564556029586968 1.16351736048799
-2.21553823516349 1.22399589259078 -2.25071301131104
1.82168131508625 3.83376259028625 -0.588261331978236
0.676507601997805 1.45976558609519 1.25234901992775
-0.703742100578155 5.884732575152122E-002 4.581568911655995E-002
0.365734233811756 2.45713905701129 -3.32053835480079
-0.286409252915488 -3.71719503896215 -0.357622670556551
0.502021481099408 5.089622546977646E-005 0.448591272777807
-0.256428711009259 2.49268288405056 -1.16645633987375
0.369369599056948 1.79604534817237 -1.06185903209710
1.52701826442294 -0.493652718150030 -1.37267664775271
-1.17849586900273 -0.882427671968808 1.13952481587003
9.565333429912101E-003 1.42773233854508 -0.964422000996767
9.101519071374858E-002 -1.46375363571008 1.70391252252130
1.50023389077204 -0.613563917782983 0.198052655332231
6.240843667892624E-002 -2.47495148405712 -1.43666563898075
1.00001892750481 -2.07115887194812 -1.49657786053280
1.28106086757168 2.00904188234583 1.31611205475782
-3.60733976172726 -1.06648079117974 -2.04077750753117
2.85135774263361 0.516563072323573 1.14045983817203
0.369112189495097 1.03487974958564 0.983465079363516
1.99615484264735 -0.696981937402920 -8.670925363839682E-002
-0.197908709135961 1.00822786295619 1.30091696266370
5.05441399806061 0.759310043813441 -2.05443169584056
-0.133748793418782 -0.261826419382579 -0.467808986468522
-0.895277165525559 -2.37004277368386 0.783140854263156
-0.602297937395307 -0.539412702406051 -1.02737310786181
1.54813748022323 -1.20095558495479 -0.959020948036334
-0.154327981491599 0.536639133796996 -0.200694388268787
-0.807312299941384 -1.75977865112010 3.70874940741141
-0.811039476397437 2.46192665996930 -0.960090812326233
-0.746636320440441 7.397429518997728E-002 0.442396667178847
0.314839887001002 1.43155406508288 1.15337901713028
-0.369294171817282 0.109843858713167 -0.302928342502142
-0.668669166163367 -0.808756247332812 0.485213354884680
-1.69808063456118 0.764747098896437 0.415536507425334
-0.703094118275743 -1.60685776456441 1.22133774023010
-0.194471897606090 -0.544152716149441 1.34270887613766
1.32601431044738 -2.32271081257564 -1.24806275279623
-0.411606783170984 1.19652581052505 1.26104898360343
-0.654955971687146 -1.009775216457271E-002 -1.38793934316566
0.403971677138912 0.649857611968722 -1.16516419745158
-0.105431305569097 -0.863493857407848 -2.943833086005124E-002
-0.893813370081803 -1.51149377179090 1.27431772266841
-0.385385188436303 1.99984453614278 -1.51764129010012
0.851290621712035 -1.58118468083903 -0.388003841150405
-0.440766993706957 -3.50203334409536 -1.71426443960547
-1.05683437071806 0.656699303140132 1.54264163236744
-0.213499368527924 0.590089022994380 -0.897864297166875
2.01068843399677 -0.756099325407150 1.09690468116470
0.757124647136631 -4.505129350589406E-002 0.611500491221189
-0.622824656156441 -1.63870538896771 1.50634590287043
-0.248440371687424 0.140233083128670 0.516124422197879
-0.151844938237992 -2.16933257752950 -0.593613273175608
1.25536822206327 -0.421924669234086 -0.149219680159247
0.509863117154608 0.481475377991487 -0.952954532881297
-6.583452263107524E-002 0.848891023096239 0.537832205147860
-0.287866167744356 0.516004200231090 -0.164694976479252
-0.167270631032229 1.43735108398636 -1.00196766154976
-0.720333783464198 3.45490578457416 1.83758626424132
-2.829597312837540E-002 0.197868277492768 -0.120215321197710
-6.212374944594093E-002 0.644106226546581 1.63529864356516
1.75268059212497 -9.002428482535810E-003 -1.05775263271366
-0.526229344360384 -1.03731703940775 -0.952540212844205
-0.412480394887069 -0.220019421701004 -1.17981290905096
-1.769508513125690E-003 1.05756950266128 -0.665424462352951
-0.897384094606991 -1.91605771755867 -0.379698038931503
0.548322869755986 -0.648924263355001 0.108982766323983
-1.14622772696103 -0.303832937336605 -0.420367459242965
3.136634193800940E-002 -9.802222379045419E-002 -0.245902200704903
1.20548294438462 0.580692989797612 0.693852865618091
-0.243191910096009 1.26318581968595 -0.169858200192256
1.444660959730287E-002 -9.528337588411008E-002 -0.274324217944216
-1.20768454098789 0.795662155729769 0.921343221245426
-7.676127614189913E-002 0.949838143074304 1.22511536657427
-2.42058421874139 -0.840775056987559 1.91147658807670
0.200441081785880 1.42400313604445 0.161412954353340
1.56496573991408 -0.538367987387466 -3.322616592318738E-002
-0.818149743088239 0.238280468432498 0.964178198910154
-0.872823631302904 -0.526047352631129 0.161787022319133
-0.441658659697143 0.889794237238762 0.526536943940374
0.712788452268508 1.04493096194245 0.901855540606618
-0.595528519747473 0.305560252127363 0.543642377929694
0.477836196675136 -0.819843226252763 -0.747829162184741
-0.276857091155941 -0.202725230878553 -0.963750739998944
-0.611995144027087 1.18620874160923 -0.880954769719688
2.07502178231831 -2.41960386740406 -0.414874420014594
1.05430342852126 -0.984148000842997 -2.10767443325075
0.270560835630596 1.04386289123695 -0.202786474529361
1.32193266424574 -0.354368189905703 2.67730917808402
-1.56015794865069 2.52587607202976 0.179923388568434
-1.37094209635746 1.14237443042513 0.310108900225030
0.192620914296274 -1.03016620267477 0.813362621223873
0.243599838784026 0.157519952236168 -1.46333490362263
-0.687240397624392 -0.477006036967503 0.336246944595944
4.319595384486592E-002 -1.32462337248843 0.334566655728433
-1.33277443864681 0.951361205117133 1.25693125559622
-0.259202402500237 -2.02041008028938 0.470259130961641
-0.330890634112125 0.823031155250584 1.06966978660088
-0.646282524908661 6.268856372372157E-002 -0.445101622078905
0.212076737980694 -0.633789739942294 -0.707597202448646
-0.109097843123589 0.473828156457359 0.109766625871495
-5.400965246053734E-002 1.22726096924202 -0.803323988214315
-0.643172600972391 1.07201653898173 -0.788001147236966
0.632451340252468 -0.728738381086234 -1.34227238345365
-0.389859179244435 0.734437808876868 -0.682333771745385
0.929468648174655 0.124985243379945 0.754052058384955
-0.804777149354698 -0.730535527329152 4.719274836353197E-002
-0.196764768811226 0.208678834156206 -0.168246213672224
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.69871708811349 -16.6095659655271 -32.2897525301391
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.34222655148339 5.33436984320083 -19.7429774469330
**************************************************
Configuration num. 199
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.454042338026823E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3367865698802 0.235969834635650 0.115095433682365
-0.472519770673893 9.73936838175917 -0.361473857288564
0.340330360969160 0.554122695212963 13.6456377077839
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67546126418241 0.579386554797327 1.28447245803678
2.30488885127603 0.633542644997090 6.01207941123027
4.03890290237194 3.03136013145238 2.94229587136729
1.47842525191734 3.10480890304616 4.47686584192457
4.73285528393427 0.853147154767251 8.10033052183068
2.46277866360787 0.892144272595327 13.1542816771513
4.12610350529177 3.42754234959783 9.55099263188964
1.79874368539409 3.19546671187122 11.4143440443424
4.52620577996935 5.35520087575266 0.974995447970684
1.93897303227772 5.61758381621990 6.23465615800628
3.90580788311104 7.80767952513474 2.58018532948550
1.39345063773759 7.85961072694303 4.12929980304820
4.62605230333580 5.91319884053560 7.80731903157680
2.28151197646323 5.68743768921599 13.0740326073851
3.93550592408447 8.26931316926110 9.47998651978629
1.60763766977756 8.01460381333826 11.0825679940987
9.74734944232969 0.545421270597618 1.17716859111737
7.23984301920572 0.774019499729709 6.36629744245659
9.18842142694277 3.00086399228355 2.90159936188922
6.58513603982310 3.04276263537161 4.57163661306504
9.91458555780455 1.07909688531441 7.90403469424953
7.58760296148540 1.13809823559731 13.0605169397157
9.45732023222499 3.44159678773078 9.69316974035693
7.03316303786920 3.45611834057869 11.1858591081344
9.72252724268407 5.40371000387101 1.18319140413806
7.24284562182963 5.70079741040776 6.18509970770599
8.86202787849041 7.91914686693629 2.67220032621593
6.41173547639597 7.87226236027246 4.30348196975971
9.78353552855700 5.88106021638716 8.00952157184092
7.51154727915890 5.89903413739144 12.9419605037908
9.22307252305519 8.43503422633489 9.47526130782377
6.73338451035073 8.24421205371377 11.1173306369125
4.45082736779613 4.52361253492400 2.31200886360076
2.23895766934681 2.24280923637497 5.67933369310079
4.59725311330791 2.12832655903973 1.71599393702166
1.70089814288528 4.62142023676187 4.95555437520695
2.45158840897870 2.77292651925077 3.15882010013923
0.477798084923746 9.77818834356190 0.254716131127596
3.49653601271144 4.85290526412968 -9.758417831625918E-002
4.47259009289083 4.86068256749495 9.08804993747916
2.43154172184799 2.41159195468459 12.6263126403141
4.46876522740758 2.43019890689278 8.38889067063908
1.94706359516052 4.77326035105193 11.8369882384641
2.52963006647128 3.33921836925039 9.94791625970699
0.988230897374763 0.528247382622717 7.04019775953916
3.51527405152295 5.40869609861765 6.68828798579971
4.17117221627276 9.41590072867426 2.20774105264529
1.70301660240491 7.11375457026021 5.58169065532299
4.28844324378443 6.98175673875665 1.31982916613914
1.74962822462514 9.50651933430189 4.36559333535503
2.38426370992195 7.46854427561157 2.93403865860755
0.905366317534671 4.98018060350885 0.569692545808276
3.50192061604148 0.243072931427994 0.244772980600023
4.01088994141170 9.88101572555571 9.24211378997949
2.16165666590674 7.18987232394806 12.4574123537629
4.52845890592068 7.46760595978396 8.17511713453746
1.84743789373338 9.70851130862249 11.4032156369920
2.39362794081729 7.59594165018995 9.72527177501235
1.00545289324889 5.38602065750330 7.51931733526272
3.24493241864951 10.0006680010246 6.49472966232880
9.41437200596724 4.55966674378165 2.48360614425423
7.12566553650878 2.27157197536882 5.91423496718446
9.57287073299623 2.09971815434190 1.57134438925682
7.02858354058124 4.59133035533643 4.95424678266327
7.54222340458657 2.67554807608259 3.27831606965082
6.07168409604928 0.473632356983118 0.593648258054017
8.61455602366096 4.99456002369154 0.127613231730834
9.53164269391463 5.12067803714484 9.42487477081110
7.64549692537499 2.66297996035582 12.4732936315334
9.94210108440669 2.64437314124114 8.24834840169774
7.33942746832969 4.99313118402446 11.6585897382255
7.89351431907836 3.06631109454057 9.86628885447875
6.15899659820585 0.610928058270920 7.59119416077043
8.70782404001633 5.43873303515249 6.81834613230752
8.93224803297742 9.47306699150764 2.12887707906914
7.23068269605798 7.20403652580494 5.52457684298006
9.53423080974022 6.98908532623623 1.41371190797803
6.49428294527637 9.47164918363148 4.71624827376391
7.25836935354507 7.67944947992342 2.93659730661703
5.95223383985488 5.07850069848787 0.285455743983804
8.62596623767446 10.3333594337034 13.1695434372895
9.38716327231440 10.1053573729605 9.02128007079163
7.51430537699367 7.39381307011791 12.3067968277797
9.67263817483302 7.49274731016972 8.09769600670914
6.77210412382078 9.74745632081172 11.5649812901340
7.68515921503636 8.04795034567587 9.76834766424446
6.10088149826435 5.57693014519803 7.29649256246757
8.17543790431289 10.1982562300674 6.83535887988077
4.87020173412807 2.78522651198752 4.63037871250227
5.09439146655138 3.08349262419578 11.0915973955829
4.68013045477285 7.37603903843640 4.17038154577382
4.91840686637981 7.67783249099547 10.9044323096635
10.1782617873166 2.57897789492638 4.41209850563397
10.4172882624612 2.82070805811595 11.1855547080100
9.91368711045585 7.74824733297672 4.17094400089225
10.1904100090604 7.99932290486413 10.9837058232072
0.151500505142724 1.23501244600224 4.50081660967951
4.27064244947775 3.46305620229775 5.22336791258889
10.2755401793043 1.75769745417390 10.9297749307388
4.65016048062457 3.59725669288578 11.9762714184405
9.83142238751151 6.71102586314735 4.55156531308694
4.12668434173913 7.93400665557521 5.01602379654264
10.0486705938122 6.97696071958004 11.2310549768458
4.33444812684238 8.15306310930379 11.7510331954679
4.46955510500430 1.86506803802463 4.98994283155790
9.52516725624488 2.71477427972478 5.37893730755537
5.05482403268716 2.02218118628203 11.3867502479752
9.83893103672323 3.07971499857662 12.0979281703306
4.59217552914357 6.41352657269754 4.50524812982577
9.47157901689982 8.42999690413574 4.84765490340931
4.82367099325106 6.61107315644611 10.8339099067367
9.63066515673799 8.59934558050573 11.7746357007699
==================================================
Total energy (eV)
--------------------------------------------------
-811.348561275732
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.621936513107573 1.29598761422613 -0.388097814119813
-8.649433612680049E-002 2.36935038772346 4.53949139453129
0.909983412569933 0.643484319852328 -0.216976341207154
1.77454969304358 -1.46369019409616 0.558169787218888
-3.82127158792261 0.107262228747798 0.201422364775391
-1.52949362343944 -1.14207318552105 -1.11642354131841
-1.19848500024363 -1.11165834527084 2.70729890737161
-1.12920528403878 1.58207804228224 -2.66062097812604
1.15700024320384 1.64542845462641 0.213813394769636
1.12472814836381 0.780233876083330 -0.759007028695964
0.305938472798444 1.95490367702216 1.72864705058859
-0.563726301215559 0.624696335701000 1.44852480662376
-0.906810297008081 -2.15838101695937 0.330132664781307
2.04533998676980 1.45688806032561 -1.58033718112704
-0.154717441037925 -1.20172780111187 0.255766375595240
0.359450980356017 1.35022496471431 2.15764401825127
-0.157645862085375 -0.399905756739720 -1.90258227521087
0.372373724507197 -2.73225939709056 0.742895772343971
-1.89259829312990 -1.25836019439790 0.394323557220555
3.15509836182718 1.49841162257416 0.807787732168190
1.96173788438087 -0.756042440561126 1.27532435704124
-0.139508364331159 -1.17207140948274 0.849432594459440
1.83412814890312 0.608864774915472 -1.42380754429268
-2.38377042959293 0.369394452809203 0.467812711448273
1.518228399912153E-002 1.41406048401284 -0.885761385933960
0.603980492233704 -0.597499994583151 -1.64948029029307
1.04149500347526 -0.208560056936984 -1.60466278026348
7.517613019517956E-002 1.33277823905998 0.840547156669284
-0.746582598340508 0.470672747831538 -0.579261869724161
1.96016944485883 0.810618400649918 1.09694505755748
1.38963825107440 0.696396113935920 -2.34916082096222
-0.339552078196773 -2.52246195969379 -0.548328583516836
-0.659108580736620 -0.761999244354525 2.30628092855202
0.177246742843590 -0.435233482080685 -0.123339575906724
-0.537928666280884 9.369594353095047E-002 0.403272599800388
-0.524744910955548 0.740472142851871 6.228771276920685E-002
-1.20828601197423 0.709401004753718 -0.125248791173999
0.150694225073268 3.196643577426350E-002 -0.539102472863890
-2.40664236227936 -0.288661899153471 -1.25400363982336
0.532066385561415 4.18146175720402 -1.41357333488544
0.483026092750417 -0.296165631059663 0.917037913088357
0.374099972915106 -1.68717051121964 -1.91398238475844
-0.838486056128450 -1.11739612716675 -0.620162798227506
0.440315492930843 -1.16887415138599 -3.757730617865516E-002
0.430011406957605 -0.866374206312389 -0.781309076415412
-0.187625850741853 0.651242055183075 0.123884689795889
-0.511476499784060 -2.23145629752044 1.93718740996947
0.702217162655800 -0.157313407056279 3.366467931850646E-002
1.17052084557418 -2.60496943826662 -2.52029696153872
-0.670763788357901 -2.39908136299849 -1.91355156715364
-2.11455621492465 -0.397733102869665 -0.609934366915825
-1.25002842041272 -0.856359042281281 2.25840531042600
1.14762212526869 -0.983701717960804 0.360606303920974
-0.142684338977954 -0.173715146753846 -1.40536936011806
-0.204256287181655 1.45919567165259 -1.06959477941946
-0.343428249676092 0.386307423633878 -0.353981730354606
0.280089055446918 -1.32243506746187 0.971975113866840
1.34359780538819 1.12833436314262 -0.389679914591400
9.525484489170453E-002 -0.697643896747504 -0.593155483502586
-0.458925981692144 0.856010269786759 0.641062250801693
8.892153745937310E-002 -1.01665149193126 1.90467698560081
0.844983581517341 0.584255701931753 -0.341505527212440
-0.299679405941323 0.970561504696691 0.183107301738142
-0.263603567535813 1.12782003041218 0.515930878957138
0.782134029019722 0.332820975225073 -0.385854035367981
3.49850420707562 -0.373449641665885 -2.31954081407813
-2.37537959613834 -0.266155638358852 -2.56907290911458
-5.291788553365426E-002 -1.53310091702999 -1.449365448556345E-002
-2.664588624008635E-002 -1.58258593242117 0.782575073351496
-0.759062644800832 2.13121345226824 1.36863017197420
-9.365099690441304E-002 -1.22109134966696 -1.73156774752896
-1.02786364492206 -7.614269908753417E-002 -3.793113055157874E-002
2.65259851006398 -0.912069640460591 -1.05730533906909
0.953513907254816 -0.274485271407619 0.741827926224901
-0.117571911880053 -1.00110372910608 1.09702723143746
0.206297056393747 -1.28341845713372 0.856562145105758
-0.981856848918040 1.45160701985066 1.79270818374625
0.298404504784189 1.50744780537927 1.22413101928994
0.510675979570335 -0.584882430112667 -0.734175806476047
0.165033244642805 0.285833657567369 0.701649560841112
-0.159329343340299 1.63586157485853 1.38065058662396
0.195308390398768 -2.73032608962461 1.05908820845637
-0.278692953699847 0.268395112322230 0.499769002424588
-0.712910893474411 1.50629886572515 1.98795900537142
-0.365512827135947 2.70937123429148 0.336568780897081
-1.42860299258159 0.196477438305942 0.378305671738065
0.304341686895347 -7.657717655395270E-002 -0.125901291671913
-1.76506165184384 -1.575430310925083E-002 -2.45308672144092
-2.53423847329974 0.547145217027141 -2.67314177203804
1.90538885731852 8.574806076610797E-002 0.764797204811613
0.347842482217212 3.31383709001122 0.757105323902087
0.881308161809210 2.26396866986404 0.624685878753580
-0.908864887201407 -1.20431383872100 1.73494523315765
-0.556413600877114 1.05011485747590 -0.367133629499333
0.434555861446965 -0.841257184770735 -1.70111367812054
-1.18165182641304 1.89930895245396 0.380204308120516
-0.687985903734436 1.39083583832505 -1.11843936251276
0.352718780024287 0.880507103807559 0.569954648385228
0.494585281533108 -0.169869011216118 0.542178920006781
0.331251373795537 9.239295642635689E-002 -0.395989173322594
-0.174219471032678 0.351396674528268 4.813126294746376E-002
0.742134651408501 -0.237869795273356 -1.12530196009625
-0.587692544985395 -1.36966922561813 9.656610774977839E-002
0.753201208633862 -0.865188905031414 -0.142014735515993
0.309349370897437 -1.27835794699230 0.116437717787838
1.01711924146652 0.432957703143736 -1.57184984033724
-0.140654388741465 -0.137552381614656 -0.282332526326820
2.201967541385389E-002 -0.236990292917931 -0.299016299597669
-0.396894404995111 -3.08059468472301 0.247793553919776
-0.520487088952082 0.718865949679224 1.45943767655912
-0.140415005824127 -0.847608260353840 0.431456410738706
0.732068828897361 -0.612546471475079 -0.416172850347160
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.13911260879197 -2.39514126101354 -15.6983972722298
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.86507206461092 4.15793040723749 -8.18482715127898
**************************************************
Configuration num. 200
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.454042338026823E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3258786013284 0.213676302109165 9.307158571299862E-002
-0.471444906179895 9.73485018770783 -0.329462123490384
0.340967955397972 0.555160820469688 13.6712022285493
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.69237551716080 0.559379417438645 1.30058618127261
2.26614194563536 0.659431442296012 6.09669081061634
3.99962257846524 3.07370600749303 2.97853638456850
1.58492991464831 3.06421219779200 4.50603253258750
4.63993934616418 0.723325672995289 8.07916508216268
2.46073821300039 0.830752546328547 13.1875443655127
4.10121643468025 3.38718163935877 9.66623433423821
1.78540906850867 3.19526865400965 11.3359406830626
4.48950530314926 5.35060021106955 1.00281158403352
1.91938201498314 5.58656115219551 6.26886850669967
3.86264751045401 7.80977169751152 2.62281074056661
1.42919455084224 7.80686788117000 4.25496884365949
4.63523110681664 5.83542415998558 7.78105012284824
2.26150386541857 5.67693287308368 13.0839032563050
3.94092481553560 8.13016891195034 9.43015626809927
1.55769483369995 8.03550281453698 11.1707941818069
9.77560499035405 0.530297671049112 1.13696424586265
7.28432437759905 0.676837562122700 6.44232946474760
9.07913661606407 2.92149734673692 2.87684713496371
6.65466305775617 3.10446357603174 4.61411792133482
9.96068127579231 1.05973130365526 7.92674129190889
7.56941715153766 1.02424105885056 13.0700766571293
9.40876986551347 3.44117940736180 9.70799893280056
6.88964755393486 3.40417506698155 11.2747849659364
9.65395241698334 5.38043763358001 1.16139083434347
7.27151624690827 5.71485162516999 6.18282064089704
8.97675179032518 7.94672161360833 2.68141139443055
6.45849420771399 7.91936330452601 4.28685449757501
9.74290981792410 5.92575984669042 8.01159093294562
7.56355675965304 5.91515350838374 12.9241224147867
9.17471518124495 8.46277708650798 9.48544637022177
6.68145292418775 8.13594313360540 11.0841349527787
4.43217236516004 4.53631217810301 2.42744391974208
2.27123498074913 2.16889037519968 5.69275407513115
4.52339736048824 2.13123114626730 1.76678318821043
1.66047169467593 4.56939653090774 4.96914564110699
2.35160568110715 2.87273703553371 3.04842257709517
0.536310066407642 9.66840815912020 0.398902938449766
3.41367816519290 4.78226053830358 -5.094811314529647E-002
4.50675187362334 4.96746383797609 9.15268300475612
2.55851728970949 2.44523210538184 12.7275314974852
4.58324954018195 2.40643527475979 8.34652685086627
1.70040251785628 4.66748956103547 11.9646778787897
2.50973016580569 3.30085789542612 9.82465861977709
0.930756657529639 0.443069384625930 6.98803245433210
3.48413844139281 5.39319594331895 6.62953925686724
4.13621796563671 9.36956279692468 2.31708248773639
1.82122357891129 7.10553148853791 5.57708431971562
4.23982785572640 6.87834893541407 1.20766222867563
1.75120032520914 9.40599784011887 4.40280263638486
2.25972959845000 7.39905473398867 2.96026449808709
0.898779811616578 4.87543760890261 0.724008015142911
3.58805424571002 0.115230649757947 0.162935147035270
4.13203444505775 9.78606790196570 9.15766986618314
2.11095973391131 7.15278973173796 12.4168754116445
4.57202657696312 7.40188430866008 8.15075451251469
1.80673711369277 9.60305059866032 11.5716325217547
2.40880285441905 7.71582937076727 9.67256153442392
1.00233200415763 5.42864575474273 7.47906356862401
3.10279637713384 9.96169650625317 6.64146920942290
9.41775678081855 4.57869126845874 2.64424287710452
7.06775860911139 2.22347491210948 5.94122878594407
9.49809083968191 2.10840760458296 1.55053778924987
7.11566234440206 4.66075935594969 5.05917544467795
7.44806778450544 2.63110643313777 3.13457262188324
6.16593008054798 0.538596730577550 0.623561715778984
8.57797776246296 4.93130529065937 3.185129557097952E-002
9.59548635822543 5.03098911439826 9.43979702559960
7.67788647632559 2.50468779070432 12.4567939711741
9.82271173954693 2.63791799904230 8.33060808552255
7.35233383707454 4.90210053124721 11.5565944163349
7.75799394384161 3.04893126587195 9.93759154092775
6.22171289513630 0.435740844234240 7.57222959383760
8.66942897614530 5.35607290848756 6.96713931082425
8.96050295807860 9.50769377628423 2.19129062973289
7.09175227359894 7.13723676338988 5.59828010161064
9.51534296120637 6.96935320148217 1.46540190068896
6.43736042283816 9.48664436798112 4.84418127965609
7.28430597540167 7.65822967108512 2.88900227856097
5.96735978108109 5.28206066149825 0.363822605436233
8.56507091326795 10.3717109731839 13.3519135093308
9.35777084306038 9.99302036143990 9.05725165480514
7.44439525727159 7.38497556138015 12.3053791793087
9.58139158857888 7.52969302275608 8.22241582648117
6.58686907644184 9.74973881632386 11.5951607955990
7.60580123107510 8.13591100310448 9.75435247337311
6.07236069591834 5.51790575092815 7.19196147189608
8.74015916510292 0.535822778514773 7.09691979235687
4.73619663412282 3.00804919530800 4.62838130157625
5.17841934638601 3.09594295290080 11.0817710815137
4.68100978004742 7.49390790009799 4.16861113580606
4.97480967213872 7.66531865168449 10.9226690131826
10.1385474147932 2.72687813282527 4.37504327580980
10.4063015068060 2.84434567722962 11.1751079266612
9.84334264840701 7.68588107853515 4.27714439909846
10.0985261463112 7.94143800972815 11.0673067537760
9.90992041716154 1.59846692637084 4.69170753360728
4.39424785729696 4.00216996611881 5.16210093285728
10.4112456996060 1.78571797638579 11.2606529690505
4.70654276702191 3.65844231198583 11.8562730740376
9.64697611081325 6.65078134217449 4.61000333145961
4.18569442988322 8.22515577864396 4.79236807574716
9.81694188039095 6.90358809142063 11.0237000063917
4.57469901176152 8.20713239011506 11.8402084234685
4.54326276964661 2.13687936062476 5.28330867110923
9.74680924030696 3.32665278292559 5.26945164458723
5.10588568296736 1.96740618946839 11.2989481066426
9.81199863759928 3.07032212960575 12.0825247492544
4.42843695977605 6.53452135198680 4.60682198315693
9.50459222651346 8.46467931707877 4.86534820600703
4.90805843857591 6.55591968184583 10.9533653068291
9.59434368887919 8.46169134495366 11.8703643816221
==================================================
Total energy (eV)
--------------------------------------------------
-811.422441361825
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.260028310152413 1.19197164158616 -0.462633953907798
-0.343815765088829 -2.71880504017520 -0.402997541484820
-0.654183681648293 -9.425037448136499E-002 -0.940824924041153
-1.20213284958521 -1.89937285720478 -2.08426344015878
2.95851441827762 3.53102867025673 -1.65732858771310
0.345873018300364 1.53568645565417 1.00522362808937
3.15317790453564 0.778270746758832 -4.14208877173507
-0.236427617389912 -0.431516801116185 1.47484847574090
1.31179430764512 -1.76098431270104 0.468775126419375
2.54542438819695 1.00389904520546 -4.47245078567975
-1.28033827618160 -2.12935240233838 -1.84985909470849
-3.01547069772142 1.19834865228571 -1.72994348072763
-0.804328121621224 -1.52707083094495 -0.383569026218992
-1.32640937446387 -0.420957444830867 1.47382915970378
1.68617996004971 1.47292832451292 1.54383758434656
0.191945156136859 -0.655546685677458 -1.51982094424558
-0.580043298745961 0.723063213284403 0.885894473115924
-0.451608591798946 1.19491275231560 -0.952871551647527
0.139590354811607 2.55368821370237 0.669272128164614
0.252775153091124 0.428295913705269 -0.109118883173991
0.144023928500455 0.369587022461942 2.12665230960670
-0.397191516137833 0.107156169857400 0.557796701234515
-1.74543834336525 -1.45933886826810 0.340572556282493
3.15498524253668 -1.32622733033594 -0.465341350112364
0.677380715578440 -0.803505773797661 2.57177724223154
0.784448083112468 -1.17969389309637 1.73671078308770
-1.45938837429982 -0.624306924497570 -0.311616624086473
-3.154526157296222E-003 0.543166247137398 0.633029316167020
0.725981166278719 -0.913022380333464 1.61552322555504
-2.21319210165097 -1.78201661054769 0.133587080873881
0.404760456296498 -0.385501008137764 1.16421771597232
0.422277946882431 2.39368030211319 0.371817703577025
-7.692000205205331E-002 1.23574063385525 -0.569015153663635
0.266613734539255 1.60746343631534 -0.381951810466676
-0.103284769153363 -1.51235752772952 -0.217391624259175
-8.887664633015883E-002 2.23019682848016 1.54595342068563
0.447514489248274 0.157838400316320 0.835474496109572
0.241900699702193 0.767457620952893 -1.67079099039859
-0.768835385957575 -0.320083467484684 -1.05632361196856
-0.958732037993502 -1.03642509180042 0.431106288427992
-1.54553560677048 -0.996034272631762 -2.22596237140627
-1.06837108182553 -0.817784549530173 0.852566130323586
0.513339526070047 0.983537543946325 -0.623328841247028
-0.770219885038168 -0.721610366684382 1.74348641339351
0.420781607383198 -0.249827706894988 0.340252572372031
1.17655280720919 0.314988434185158 1.37637594300380
-0.130721739199210 0.436731784324107 -0.832949756163499
0.989035289550144 -2.37215327784950 3.38147100455495
-1.10521231639145 3.91645243197436 2.53608134755480
-0.126523167281692 1.56776061875516 1.62867326780942
1.28984334817693 -0.177657716329482 -1.74202492036453
0.352170107476727 0.588802558480227 -1.36425298783708
0.824425202661756 -0.595934434710945 0.876642014094650
-1.19790701777675 -2.40935454765728 2.19068131864529
0.610368047254673 4.029993715067957E-002 0.328749813455668
-0.294638985285311 -8.594126808408419E-003 -0.957032810176682
-2.782852836257131E-002 0.102850790363304 -0.253374872335122
-1.89691556666041 0.361496244759817 2.01188699941877
-3.05606263021034 -0.316447459394699 2.36575767021532
-0.122612777227685 8.707985838691221E-002 -0.108244344781302
-0.776257664008817 -0.354917202885436 -2.15919411287416
0.638657116741560 8.789586486616538E-002 -0.819643585773595
0.630827494381566 -0.760426927172077 -1.04285250436823
-0.264320581227150 -3.02222557835598 -3.14884203819300
-0.291493312836785 0.885529823102925 2.17555041150545
-0.286382683022657 -0.701936053862347 0.316557553498189
2.109535363686780E-002 0.234362432625527 -0.670504831633889
0.227194678232116 1.39009028917227 -1.18132252764043
-0.940758446315375 0.842512026561134 -0.376791695246927
0.591132848678968 -0.226032106156951 -0.418832028250397
8.699930065512633E-002 2.94033641638667 2.59517926133565
1.66054508061726 0.222629575345336 -0.900979259155193
-2.72743425468454 -0.343539172156323 1.52815286196558
0.124219010097681 0.509787580658846 -0.520219343160344
0.416285072098149 -0.729902373101694 0.550660748800709
0.603137197216631 2.57823224460191 -1.27918330744632
-0.506323454965971 0.778044249911764 0.225841684211542
0.930211465599399 -0.634663377438669 -1.00453453396263
0.955256118871959 0.156445645408451 0.699032771063017
1.65315688144428 -0.914732212566978 -1.26669967486357
0.560473845248348 -0.172609831588485 -0.488376464985149
0.873913085116300 0.986212909073473 -0.715024854424354
0.675963946121556 0.271634422658994 0.205168042223386
0.415321085588541 -0.974346191542779 -0.436560203339859
0.389426998146151 -1.03523140736102 -0.348856255810746
-0.491578940357418 -0.288544984021027 -0.117256945228529
-0.564370501035826 -0.414487003047438 1.02188299129447
-1.04569285394904 -0.789921144608678 -1.55299489949642
1.33433291424035 1.09137652579776 0.846013985166043
-1.45617846133107 -2.36415440456066 0.230077608755907
0.990641584138757 -0.522543458360259 0.192042594931972
-1.32512082005723 -3.850488295447094E-002 6.021958757848667E-002
-0.784005619416253 -2.12999498111812 2.14751068170556
-0.482260674254609 0.815170850251354 0.285556771212350
2.15566185370825 -1.13752603561224 -2.49824796493194
-4.322819132846113E-002 1.09361269825323 -1.86541946883966
0.896413830210327 1.91582735539483 -0.309974757394511
0.597005601467646 -1.82249569699252 -0.683302400826824
-0.152822230673310 -1.50023349465209 -0.623137518357173
-0.573061895887625 0.251612371664536 1.40979795844293
-1.627341008817574E-002 0.439301047508684 0.182097396985979
-0.162999530425876 0.520124752438017 0.585618038218852
8.472675862484311E-002 -0.896065296444235 0.485693922619642
3.447658225171170E-002 -0.981253360052756 -0.636607935454194
-5.402692448395036E-002 0.490040490402544 -0.385014910393885
-0.314489988895385 -0.588622751551970 -0.979052184185318
-0.230772694065850 1.23145999983641 4.895605994627120E-002
0.251810503614929 0.509863968223443 -9.999611252767442E-002
6.921870998341034E-002 -0.479238714412794 -9.442053006785613E-002
-1.10105738666736 1.42502987567144 2.06493957446622
-0.263536910942754 0.371770179485437 0.408034462249193
-0.255358440231700 4.963385027362378E-002 0.606270151829440
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.5725650313460 -6.54014505819724 -28.2318267539159
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.47255573794126 -1.36908396400218 -5.94231447047151
**************************************************
Configuration num. 201
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.423292561366922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3067811927185 0.186582152282850 6.981781499328754E-002
-0.470561806672987 9.73305596349935 -0.299769837094368
0.341259078672140 0.555634824648640 13.6828748948267
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.78448892676003 0.469760258727382 1.28739386916757
2.23207433362212 0.559944422972674 6.08486104823619
4.01782309382122 3.04224802767580 2.92639550678057
1.55740377695779 3.01243211099500 4.45061439042013
4.72204371799601 0.811379772040584 8.07013172319093
2.48179145774824 0.849831441741882 13.2509294872639
4.23495117729533 3.43405801283167 9.62622804039417
1.69836709406414 3.24085297159015 11.4022391742698
4.57700450047846 5.30213939970511 0.978212329045605
2.03506425825256 5.57586304433861 6.22882211441500
3.71758992630319 7.77315278729635 2.65234533890355
1.42879899445127 7.80842876293569 4.30255907185352
4.64059348512179 5.65197483824402 7.77711788764817
2.17419239610536 5.68386290742395 13.2317250494634
4.02673387664923 8.05958372992562 9.44113401436370
1.53760697919774 7.94655489935153 11.1988035873358
9.79294216429280 0.586885656856968 1.17680333276081
7.24791552465307 0.722114832976020 6.37839227679019
8.97593022785161 3.00335318194937 2.90803243089277
6.67971489607497 3.06459705555127 4.67067092862878
9.96605665935202 0.984958069369625 7.99164079693463
7.57319339676502 0.989756939079097 13.0081713380402
9.23740326098760 3.36952851096766 9.77725701676329
6.79714665410592 3.40680018257461 11.3293011092436
9.58961797582455 5.44312450229170 1.26221469120442
7.28616407707517 5.70718257291020 6.23867636767678
8.89446526723599 7.97789635903097 2.67581232321012
6.42067072919194 7.95024557737982 4.26387862449583
9.75497861455856 5.89517432036468 8.12478730510410
7.46076292692040 5.91882501358713 12.9650456712905
9.20879937813309 8.38759581512247 9.54975711121892
6.62430218769287 8.20060602159813 11.0717151517406
4.42030334587506 4.59913252858826 2.46855916153706
2.28147107362613 2.11787989855184 5.65071226177389
4.41142417966502 2.04591424278147 1.75704916938209
1.65044160072746 4.50988227309405 5.15137008611576
2.37095734659168 2.86266179011489 3.05083142487546
1.03719535399975 6.612965121252930E-002 0.733360036214147
3.38394250032040 4.73972946697476 -3.389470991709570E-002
4.50207755197474 4.96803413752719 9.17667715769840
2.45077727164882 2.33611766742120 12.5483433487781
4.55995590866619 2.38609003627450 8.41201500274172
1.68468393665480 4.69963681225950 12.0310303486972
2.61700912035370 3.28501183486221 9.96340320830856
0.928848796752340 0.327285144832854 6.99215196200337
3.57912191981798 5.27939239156384 6.56268431690949
4.06397503093299 9.38312579498315 2.33875986506842
1.93024575857407 7.12761495501579 5.76098459270401
4.18967831689856 6.99003562980217 1.27658209337552
1.73676597461443 9.44173266032347 4.45355615299369
2.10782029767531 7.43677690015026 2.89156928656552
0.806536829280773 4.95888797928219 0.762429829333151
3.62047015397164 10.2907534651874 13.4034118321584
4.16164219900510 9.64332979988856 9.23237001389134
2.11710372131756 7.10029586959863 12.4201086193403
4.56779335303882 7.34043041044678 8.07017762192196
1.59285351611988 9.43662554253937 11.7758002911505
2.38600709976983 7.75882253639582 9.83115308425010
1.01564412144623 5.42618356638342 7.55245219950868
3.01797438803125 9.95551727979450 6.81009339836345
9.37407235382243 4.53991196534392 2.59759709641953
7.15933427397484 2.20309776715476 5.97382563802626
9.45867536313713 2.12307281889065 1.59554084671825
7.21138397444187 4.56927642640838 4.93100572343174
7.42826420873506 2.58650259601768 3.33269006323634
6.22472509181988 0.376446507409441 0.615286498293690
8.52381402099598 4.98684159576041 4.306783090546011E-002
9.55529484143367 5.07853708040942 9.50639921473043
7.55271725067146 2.46168278673989 12.4145273391375
9.69611102408402 2.58096663073588 8.35923681953029
7.20093065963776 5.05716179865974 11.6420247432736
7.66946254364199 3.03836825802506 9.86216443261178
6.21359883791805 0.419321059771766 7.56478364415724
8.60667060895167 5.37658146630539 7.05409483630206
9.02754472617436 9.44927395847987 2.19406403165279
7.03429961185439 7.17175499592319 5.58049969266982
9.44846247940302 7.00132718374658 1.50545020229219
6.43924512964489 9.50941515623448 4.85633606001333
7.30077319002179 7.67577218357315 2.94964716235062
6.02252881304640 5.30635958380162 0.421810195902096
8.58393863621976 10.4088634898566 13.3900105128413
9.44829170649321 9.87837629903024 9.04737176915955
7.34414867938041 7.38997505927081 12.2720732118167
9.56178384192961 7.51803861183577 8.15547608199500
6.50546003598673 9.76219665007841 11.5506907027287
7.53367949170782 8.14769169884840 9.64363687765789
6.01770254933584 5.24377350816214 7.16691876851884
8.76842807042662 0.601681539352299 6.95303206902489
4.88186531571419 3.09573418302958 4.58764848727918
5.03730752766192 2.94821052727610 11.2344372339551
4.65960019238357 7.56945734966504 4.21667128539312
4.85248486551618 7.49753474546692 10.9893916027833
10.0024361857838 2.69968974715257 4.46193116276017
10.2022869038234 2.82608346892777 11.2610649541538
9.88996760082230 7.78688480265300 4.21112941005223
10.0494906984872 7.84805927073767 11.0146086550882
9.92628909859847 1.67545686805910 4.88513497932051
4.76164427450195 4.24721860400748 4.81189489407775
10.0696623782201 1.70981773017928 11.2688185547807
4.54479877626343 3.19872722024466 12.1537198762198
9.80724786373190 6.69823821057257 4.32760589540244
4.24266263226376 8.33408131705742 4.88455401879377
9.82442739450870 6.69493057509317 10.9368783793659
4.46103320825264 7.68350800125892 11.9641135733456
4.49567481758721 2.44817404751066 5.39583332919127
9.36538611824102 3.45126745230751 5.12017697775198
5.17988022226214 1.94770921775305 11.2502041926400
9.72837181572769 3.11969229504069 12.2254201912178
4.45233851639322 6.56181867321024 4.78658142077677
9.48094756866646 8.13294962994457 5.13955597531099
4.75535033560039 6.46570423726941 10.8398918638399
9.62056724765630 8.23841185961571 12.0413878146395
==================================================
Total energy (eV)
--------------------------------------------------
-810.739540060389
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.00869815314867 1.39666933237924 -1.26049599497392
0.608268616231746 1.47711400246753 2.26438438102556
9.805992787477041E-002 1.11309269631152 1.30254871263225
-1.91943720345935 -0.179712132334360 1.77527894967089
-0.670366829471981 -2.34496005235743 1.26210100818670
1.50052433996507 -1.54042737311384 -2.08498826206257
-1.94358518396958 -1.46213594099998 1.34019392351903
-5.791863178469286E-002 -1.27242251286417 -1.76752890152891
-4.04656074890465 2.39530014960860 2.23990631290276
-1.46857006591339 0.464317801587991 2.42335628037729
0.819531477983800 6.220555853637938E-002 -0.923763289068223
-1.83761180602344 1.04141633652701 1.17672302156590
-1.12994051600058 3.49384015926816 -2.07773943141233
0.686217105042235 0.115427706634397 -1.81729041562334
-1.92162676648842 -6.489632788120760E-002 1.29244315906088
-0.456854634701930 0.344256930464712 -0.866750222203258
-1.03763330141091 0.155935506858647 -0.227344611798345
1.89930750194264 -1.77166370239925 1.83611472295558
1.30314893507031 -1.89857134049366 1.43194088892067
-9.176552461582366E-002 0.537614781478311 1.10235501146645
-0.810563096785070 0.734058547980012 -2.09777093481636
0.148192992584742 -0.789221027964955 1.90454192554779
1.93718180814890 1.31863010454418 -1.76901506216424
1.91387283093851 1.17443035632193 -1.46573848666954
-0.747189470613243 -1.62273906984261 -1.14385914395173
-1.39111980660961 -2.07088887017303 -2.27238352521939
0.345752712029892 -1.06788133863976 1.64767642540512
-0.277954069398623 0.960708822443048 2.15939217210682
1.20033238772610 -0.137449895792732 -1.44300456210017
1.67128668839686 1.28132788227313 -0.750658534268225
-2.00238551038920 -1.11461012035592 -1.90484376932324
-0.604532926613540 -1.01786669555221 -1.39431278978775
3.528165635762986E-002 -0.127681193930431 -1.42660522945055
-1.894647234765444E-002 0.175380092839833 -0.519720706971322
1.11726766882479 -1.81591737992287 -1.60643169200950
-0.641063000548590 -0.859360477342945 -2.35805146939574
0.204051587374863 0.428258882616176 0.164790200226041
-0.233298102349690 0.768121689972861 9.715903598799454E-002
0.310688317257632 0.426243675206533 0.307802334626267
-0.366923141933819 -1.21690998522471 1.66265442302149
-0.127171639380035 -1.03353765698551 0.590211256963163
0.202974494604446 0.400794506969908 -5.137346793293963E-002
-4.500160104221063E-002 0.590750209844030 0.280644180488344
-0.847101712378162 -0.122538766506286 1.13388146957422
-0.670529750313267 0.361722071343068 1.06416786981484
0.834728643079746 7.596847425959978E-002 1.72283068335089
-0.342922526332737 -1.09933814553118 0.236057480007606
-0.324918348350233 0.596690702148331 -1.99497851533137
0.361767924770192 -1.97169984672565 0.169647731407021
0.224589540005985 -1.50135881238227 -0.727890215684893
1.17310692465540 -0.412203817094859 -0.503034662988382
0.368969957967834 0.114260139870877 0.182117593250563
-1.34132164510420 0.802709749674395 0.981246181578047
8.335355423203825E-003 2.18794954285624 -1.64041848761972
0.701450781320655 -1.21406812951318 2.07124093900347
-0.377585598709013 -2.00981061222699 0.138867690737291
0.774816063369862 3.03386273117945 1.24728372652783
0.968971175206541 -0.142557534212912 -0.981163772903589
-0.167497958167862 -1.137691457819943E-002 -0.742859464917887
1.17024184425773 0.846790057975745 -0.115745742309864
-0.857595704618728 1.06720929822107 -0.613778356184684
-0.657686791130807 3.19229777590204 -1.36954201084149
-3.926825266546451E-004 0.207776833668287 -0.381766908388558
0.696649465845263 2.45660719761966 1.41891837370760
0.949538440537748 -2.875570566873238E-002 -1.92862506624011
0.578774689925559 -4.394354512864459E-002 0.199155901987429
0.448827426309522 0.503263916632876 0.267494265176633
-0.546964878044159 -1.98401443062765 0.548825845375148
1.945142762147986E-002 1.24487956913355 0.272214170720148
0.853460011253479 -0.191375050442103 0.882785253543596
-0.814503268484204 -3.44326837297929 -0.565839312238943
-2.34742446405110 0.788362311787369 1.90460130465677
-1.25698077734005 0.138071469313250 0.543593517985992
1.15048878766060 0.313110109170568 0.191715887915929
2.746369665622845E-002 2.12944131415921 -0.594475260875616
0.816700456196121 -0.878627923846961 0.531168997519567
-0.354438914164983 0.696767010973276 7.577837310354375E-002
0.360121452694223 -1.15574084054283 -2.02789751187826
0.124712397979358 -0.165106671642205 -0.449766559560479
0.485060320485914 -0.906459416469323 0.181689843693456
0.118698038589821 9.559178920887015E-002 -0.790030670421815
0.494165155359623 1.20472878303161 0.874089723760427
1.03917558375920 0.251766357930713 1.26974012734838
0.190372871801778 -0.405356792817238 1.45636991520891
0.673518640899171 5.116967536313043E-002 0.130271878062790
-0.173819042576290 0.162156834000450 1.78852803770712
2.11081608731681 9.094775749825003E-002 -0.611483710435733
-0.383156729272559 -0.893369705924826 0.157596809697792
-0.846627563227504 1.09041479869711 -0.394642190661584
1.18164176974037 3.60540452058680 -1.23644173966076
-1.17968654354150 -2.34724676545348 0.560873821092083
2.15552056692020 1.79324944070516 -1.37354979166324
-0.124165803246895 1.27129954193057 6.119792912730811E-002
0.686247533650466 -0.221328633976334 0.277447814612584
0.859932533867494 -1.36660963990584 -0.347976225748845
-0.376651836669796 -1.76831379957872 2.29174372190210
-0.222673638016251 0.426349151791040 -0.164414200302155
-0.302467558491958 -2.15638191079280 8.566188438923301E-002
0.543487044487231 0.603430407064665 -0.163661993405363
-0.569164994882537 0.537115220592925 0.449032618387549
-5.711800852903617E-002 -0.630186431334296 0.205633676675778
-5.537220710001697E-002 9.257538267696169E-002 0.153727481540746
0.409222288885586 1.69675226272619 0.431132187584672
-0.782622093753641 0.744217143481434 0.666731425211909
-0.162931153572571 0.534717231252469 -0.335053913335434
1.54023263276933 -1.36045603791502 -0.547114446324565
3.840551037602987E-002 -3.89850870439428 -0.185743034243485
0.140351051928289 0.273478156656077 -0.503986863925057
0.408366121121819 1.58893177691959 -1.21243488434123
-0.614940218012787 0.684631979520833 0.640027641001829
0.519070726763917 -2.00294274585686 -4.080474813440856E-002
0.426840114105174 -0.674498968562333 -1.92265272408532
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.1736411243030 -4.17914212590418 -35.8195901278363
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.76728780244078 -6.66677188778350 -14.1458398060499
**************************************************
Configuration num. 202
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.423292561366922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3049738056821 0.183584526651045 6.627457389080116E-002
-0.470507534036535 9.73346559267360 -0.297025617855578
0.341262621763818 0.555640593477210 13.6830169560441
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.78560744816005 0.478193330198843 1.28055665537094
2.22783981725731 0.569701622487641 6.09094644517615
4.03347993487286 3.04266680761772 2.91192885806818
1.54114339040764 3.01296982071008 4.45746708007888
4.72538636312632 0.826723854255237 8.07824876403064
2.48511015689161 0.859041195874911 13.2585096958102
4.22979877140099 3.42178437978729 9.63592353451896
1.70838800102165 3.24952381076548 11.3986659782074
4.57700551536921 5.32414628656148 0.980411404760247
2.03323246111691 5.57986118324208 6.23644613726713
3.70662379895621 7.77872322186913 2.64959058205019
1.44197894189766 7.79894083399815 4.31378007107924
4.64162304867666 5.64941246704656 7.75864923729591
2.15784571208945 5.67105949843781 13.2351000692281
4.03575728179623 8.05380438741957 9.43460227810397
1.53597739737895 7.93038978469918 11.2081372537720
9.78451250339458 0.596091691072029 1.17258698433124
7.24988847807212 0.736714809533490 6.36808248822721
8.97459120426797 3.01477507475931 2.91623168611432
6.67894986587768 3.05765187231960 4.67433569923163
9.96540803009767 0.978831094538718 7.98468737906401
7.57557224447311 0.983023609361391 13.0040240559691
9.22667468156643 3.36794030449602 9.77127556517055
6.80035811315886 3.40722457290020 11.3150389890908
9.58382920958699 5.43019842876213 1.26444840122353
7.27533268189033 5.69151287459232 6.23728820348727
8.88994740464753 7.97339256659754 2.68309387337718
6.41549923220136 7.94376277073785 4.26195821476048
9.76891556561444 5.88124626176469 8.12459599165750
7.45548812475419 5.91826391933803 12.9760893932279
9.20896571199233 8.37152661798714 9.54840551951522
6.63255521559884 8.20149219409896 11.0590425519266
4.41968659188463 4.59168091930016 2.47236582149720
2.26801911733415 2.09583090285436 5.66236140593119
4.39732537097447 2.04918320315397 1.76238038780436
1.63785660877711 4.50348937570559 5.15000706643669
2.37124780955351 2.85948115885791 3.05696812310751
1.03187619300772 8.293101379765325E-002 0.726105996970733
3.39343113410754 4.73971155899707 -2.204081739247719E-002
4.49301337452767 4.96392610759035 9.18934014862339
2.42920052235288 2.33315744152447 12.5337794903998
4.56030784928843 2.37456396615006 8.39532225851586
1.70012363239352 4.71771606168960 12.0476036698094
2.61858247333963 3.27848847946589 9.97407539050525
0.917593501393285 0.313414006153319 7.00931082624530
3.58530294613547 5.25330901740860 6.55512510362097
4.05574896749021 9.37530507893478 2.33018104546779
1.93244002226869 7.13870392347956 5.75854320257210
4.19709491066031 6.99283167578780 1.28567691670832
1.75053977832746 9.43429217925067 4.45624532560919
2.09334041904438 7.44152605050907 2.88675156377174
0.798437864546603 4.96798934611126 0.768129798511506
3.62970191494938 10.2843650707109 13.4115260478636
4.15918761661154 9.65023456106437 9.22990880450663
2.12241545536872 7.11632604180093 12.4095485905739
4.55438644961803 7.33142501374774 8.06975442224137
1.59619795036546 9.43948477240313 11.7958421083403
2.38117580900755 7.74811925922096 9.85472640570727
1.02616806181834 5.42638129780995 7.54817601002841
3.01592924939834 9.96253377932332 6.82260785905043
9.36603613565033 4.54080497010748 2.60503775971924
7.16916207192018 2.20258556648611 5.96794319230758
9.46278776269058 2.11102819043040 1.60180061011459
7.23758925645487 4.58098029419589 4.92816347465387
7.44612979416474 2.57297425086534 3.33393663147024
6.20413571918661 0.355511029822687 0.624374858719569
8.51419490845798 4.99394284576983 2.428229329555426E-002
9.54436996451632 5.04782354774445 9.52425586664132
7.54347023604192 2.45301740183277 12.4205666812416
9.70126756856964 2.57809805374098 8.37429871296068
7.18696483048483 5.04258670649619 11.6477339693492
7.66736212175405 3.04591055111771 9.85827793507820
6.22330281540328 0.421825986247221 7.55052912028382
8.60393049066560 5.37737192911943 7.04898691884247
9.03439726589129 9.46071096120342 2.18233302223970
7.03975258755083 7.16656006696385 5.58351330930327
9.44386556338308 6.98670961247454 1.50386129930571
6.44264142556846 9.51733206071939 4.85159632898972
7.30884822639340 7.68773928367839 2.96538103508062
6.03107644392814 5.30667371300929 0.433824008176012
8.59035012264743 10.4242184305695 13.3728995666667
9.45975830397342 9.88308119389830 9.06532720429716
7.34735680429832 7.39998625255700 12.2600990640777
9.55642501145730 7.51463774352650 8.13675768836581
6.51348751026002 9.78377312087527 11.5491809437603
7.53182567428118 8.14121500698045 9.64680202538417
6.04123822700829 5.22004405129058 7.16955979340393
8.77205750159299 0.594273343742906 6.93350549276720
4.87257416394167 3.10532775211984 4.59484801561877
5.02726522906736 2.94447964561445 11.2382480052998
4.67015508576128 7.58857435130143 4.22856768513886
4.85579684945584 7.47194825431005 10.9694332344001
10.0121125894446 2.69994650478067 4.46561264890434
10.1759177994596 2.81783781672592 11.2615266921363
9.88286846459794 7.77919421627059 4.20141566757146
10.0410809160385 7.84570005186888 11.0197995276544
9.88370066916922 1.70751629490347 4.85250235865996
4.76879662389952 4.23912023501700 4.76034077129541
10.0754826905647 1.78499289649681 11.2609023005900
4.46622586702074 3.24555604434854 12.1775867544096
9.78953220043145 6.73057175633630 4.24114684304625
4.30587736991667 8.22531791530520 4.86063288474438
9.83594120276756 6.74927254796745 10.8776597553910
4.37224969080000 7.70416936677102 12.0230235246688
4.47672070885218 2.37770449600537 5.39761920542060
9.42946124605741 3.43155722070094 5.13580512759189
5.16132456915871 1.84836108891489 11.1513227735656
9.67176458690382 3.11261258359038 12.1751209243716
4.42778054160195 6.44425514267121 4.80966319496565
9.51951448170838 8.17018887459806 5.12752464996813
4.70846560679590 6.44132760020656 10.8339028345651
9.60674834015489 8.21027584247774 12.0264170083029
==================================================
Total energy (eV)
--------------------------------------------------
-810.005013517377
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.62050487879642 1.13949057579330 -0.735298556930906
0.465112824189702 4.509637968581665E-002 2.41953456027138
-0.698322058248470 1.33439793063131 2.15034367423647
-1.12093668780940 -0.560936864961031 1.41698188002107
-0.384046660235312 -3.46419129285032 0.632341920024272
1.44021701061217 -1.88827833836988 -2.28519376170996
-1.56255908566913 -1.14717889378470 0.803559948268684
-0.977074776447951 -1.07106534643075 -1.55291827891427
-3.87579820975587 1.97247886901096 2.38595051690026
-1.19446836971317 0.188352786646431 1.70815269532006
0.898629687049943 9.557498516558671E-002 -0.555457493348206
-2.34368146298599 1.47107494314540 0.588027908006022
-0.645795752066190 2.74619209369209 -0.932210316015896
1.67757045104584 1.36825566308848 -1.42733161604143
-2.43518728837084 0.250325982386367 1.69722203197598
-0.904042266472984 1.72375577681557 -1.14440701513825
-0.670334888033951 -0.227093125148756 -0.637158606217089
1.96752499181222 -2.87007851794784 1.95572016481007
1.60924036041390 -2.44525423948271 1.11813500030979
0.136376046910090 1.15557600961480 0.763044664156470
-1.18129777748868 0.670099212508745 -1.38191916667173
-5.244460535873314E-002 -0.509809467609616 2.47862168538571
2.33555670682875 1.02949442559339 -1.43660830754537
1.55891085328219 0.715788742541408 -0.879371782464606
-1.07449423238758 -1.34213228150739 -1.38861112455500
-0.559958759458747 -1.44977116433692 -2.49864761907551
0.830248251241368 -8.738686976373540E-002 0.828627225154879
0.194064013514723 1.21517344048901 2.76143911275990
0.407004248096374 -0.172956279703961 -1.13773074402711
1.42803058489145 1.56373985581975 -1.85367632229374
-1.81766075862696 -0.293028315449902 -2.13277074922029
-1.16699529630740 -0.791055958982468 -0.887087883273382
0.195222168046784 0.376802222796855 -1.71958908135879
-0.168863591776599 1.42259735951412 -0.981631712724392
1.40929652773256 -2.39365742238654 -2.23930727674078
-0.498777134904840 -0.264106687448627 -1.80037982686714
0.296655496207316 0.489011850381490 0.428875406062775
-0.249224402115130 0.797690719165784 0.253245756460403
-0.261059783108025 0.539756513376027 0.112046934048340
-0.271115846294193 -0.889357152735453 0.565279744649373
0.191923424931915 -1.03645275073064 0.899741938200185
-4.353753689956204E-003 1.64643887631018 0.595140878964219
-0.339608623860909 -0.561494756704850 -0.705427265557834
-0.933881298854937 -8.347146998255836E-002 0.906554289442578
0.115251356329107 0.347432174417974 0.477170098979626
0.476530407730727 0.233069116533504 1.53214798037075
-0.318826629877008 -0.769922945550960 0.185596694457646
-9.556395624030123E-002 -7.266758011191338E-002 -1.41878830926348
0.340098179197641 -1.95157539562771 0.129174342364273
0.150815807933107 -1.27192746020061 -0.265825675885093
1.47205901098194 -0.518267034062028 -0.565476176480468
0.490172313262502 -4.565532216776210E-002 0.207786777151346
-1.70414788796520 0.987273827188268 0.798401663294721
6.298547352901820E-002 1.77797042392019 -1.48308988281761
1.02311927888928 -2.55402116607627 3.41186823781199
-0.213013164005152 -2.14571886756624 -0.351278703264088
0.709936635745638 2.52102817621496 0.949109667795723
1.41623987438269 -8.077471283958096E-002 -1.61367490812171
-0.286897863672994 -5.863067136910612E-002 -0.428032892230897
1.10715040305586 0.878347439820491 -0.165391768549425
-0.796951424025319 1.26666464050696 -0.727155748939539
-0.663428227184231 3.96375933548084 -1.48028775683078
-0.248920784157593 1.16502447876440 6.931474972847841E-002
0.252137905160988 1.46339918270728 1.04069984768966
0.415214291235647 8.637089054303276E-002 -1.48398641425343
1.81676079773316 1.301402535959708E-002 -0.509605379684019
1.09121549216172 0.343742842253991 0.790963590198219
-0.221414621434519 -0.971406128147300 -0.359534086393628
-0.119009772864576 1.71715554169770 -1.608788287997553E-002
0.850630768823930 -0.453064552126308 0.422848292115472
-0.707679389504394 -2.94524974752972 -0.244031119134208
-2.75966085267605 0.630178725745755 1.81115542463111
-1.75251726504296 0.236712992541069 0.900981035786943
1.51877535784028 0.274552440625708 0.482028986051215
-0.221379544361953 0.957313157341613 -6.872282510362285E-003
0.637994808513313 -0.852084178897872 0.431504015171804
-0.545963270767069 1.00095549665274 0.395138717553421
0.275938454412518 -1.36272359657162 -2.11015958923128
-5.137199962492364E-002 -0.338833958484243 -0.761638967595885
0.111741074355081 -0.835763392504690 0.475343194234173
7.704898662586344E-002 7.479833989358522E-003 -0.626610458301110
0.286765221467682 0.887535397218040 0.572728101449796
1.13804614336268 -0.334690231658054 1.68107426283413
0.295740415082599 -0.698007824408490 1.74263216388060
0.453392296157391 -0.973511682122370 -0.484539404689716
3.474794985213728E-002 0.185130837766188 1.41531734373357
0.809387750914842 0.153864581805885 -4.127417147986832E-003
-0.265747552494076 -0.732548771886815 0.321735826472321
-0.753214744380607 -0.403945142708578 -0.140218749952283
0.945337874175342 0.565446489090426 -0.157302178412392
3.996212406442846E-002 -7.79440482895284 -2.98119506512408
1.04647058436675 2.67035105374354 1.38311248287317
-5.797793946179799E-002 1.92529613463219 -0.620303115370451
1.65658835192761 2.65278471489868 -0.520388021366991
1.52691160827650 0.231469744440190 -0.483918014733316
8.531870387747614E-002 -0.872811863627224 1.72407577385101
-0.144274960863959 -0.758267381820711 0.302525738553047
-0.481952902532723 -1.62940465537595 0.538348788020038
0.273987460216115 -2.42087307093135 -0.138163938612317
0.579582612291454 -0.345884117939023 -1.07717601593284
-0.221448441229340 -2.17079113822028 0.713144252493258
-2.37849033035547 4.02856737132184 4.03049376287849
0.140961952093202 0.348767666058260 0.667867473192258
0.666311782133410 0.100362944254263 -2.16233218395143
0.254106452005232 1.56791678565071 -1.07945642114109
1.00394248992520 -0.890545867655019 -0.289702622335407
-0.450852467866242 -5.130079210924229E-002 0.307286663385043
-8.195965127308472E-002 0.543904357787766 0.351579350390656
0.838580173960969 3.13282835158130 -1.88990203616049
-0.806074245931417 0.442369987152996 0.740016518842421
0.580605341798617 -1.87108804490286 5.188909696573719E-002
0.263115653057631 -0.551067529133035 -1.53671630628370
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.8791345870356 -0.869188319071115 -35.8151527441649
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.0073962980350 -3.99080238709245 -13.7535085635753
**************************************************
Configuration num. 203
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.481731716878095E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2852607312833 0.159772887662119 2.748739612595769E-002
-0.469904660515450 9.73273871022668 -0.275874625054738
0.341226321664513 0.555581489996688 13.6815614937619
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.69131366556715 0.538036259798922 1.22614986366803
2.24936200879950 0.497756522247229 6.24463596911925
4.07338508157795 3.08303367541397 2.93905771823579
1.44665507192811 2.92649624421515 4.45008913664351
4.78299594844616 0.824520970629249 8.12256586082083
2.50026111781434 0.865851094265636 13.1655915493642
4.20189201051348 3.32584797996078 9.64235261843207
1.69981802551670 3.20826670314947 11.3594796136702
4.53164294834860 5.38880082437697 1.04937257835960
2.03505756869883 5.52185378242496 6.25679203628054
3.71887288215116 7.79538625468056 2.64211828643265
1.39552781531668 7.85772935003331 4.28559065248932
4.62925819805114 5.63353316412959 7.70056867299228
2.21341427694581 5.64240786449328 13.2770601158217
3.96845472874965 8.02086198625274 9.43844937377679
1.52281308468441 7.97322596568424 11.2749245524545
9.77276908276816 0.593407014461409 1.07136955180876
7.28319470498833 0.756525275447620 6.27936889576540
9.08256229433998 2.94254031808108 2.97775502357641
6.68036112517178 3.04415601737981 4.60085821212202
9.87238374809991 1.03394074407914 7.99405816051468
7.56934341142994 0.957221705549223 13.0102471211516
9.26962731298688 3.35617434310869 9.69444015881134
6.81896298551002 3.35963521774163 11.1894083703738
9.46247611297377 5.33840464390446 1.15824382591563
7.29329673341658 5.57815526071596 6.12513078410531
8.94355209081818 7.88841817776416 2.68669475701198
6.42638065784631 7.97694958035804 4.31836871563705
9.85265746992086 5.73725367204514 8.06030738444294
7.43719507420055 5.96187745877947 12.8616192954587
9.11816001615188 8.29257144765588 9.39259819216415
6.65476170437701 8.11670546208225 11.0450776483888
4.44186234457144 4.60364607211848 2.44595786832402
2.21059104623188 2.10217271126930 5.68014562293069
4.48175457452003 2.02549723537521 1.73155740267189
1.52106363950867 4.53405903720544 5.08029565302968
2.39953401418368 2.88721210212275 3.11911698309829
1.06934263096564 0.237204442626789 0.735649841227394
3.39135041292508 4.80156045831484 -2.244860103624228E-002
4.48577513771700 4.88110525962193 9.24861415832234
2.40423301942321 2.27615526170561 12.4170903626076
4.58009401203059 2.48417938941429 8.28402903849150
1.75211382716307 4.71082828899756 12.0069116207411
2.53629914117038 3.19589029084134 9.93435320426776
0.924040136568419 0.310791045027794 7.15740639904873
3.56118781280126 5.00237202556234 6.64159655138307
4.00028394660411 9.33352540315349 2.22265198910563
1.94638062426143 7.10827526462204 5.72477721707899
4.18409169199016 6.92825497556429 1.31135813467617
1.79695980275369 9.41041086333250 4.58412549811020
2.16686474183362 7.42302759927462 2.89559541435259
0.763568236617998 4.92267752166407 0.755563418570159
3.66173646042075 0.138025388015053 3.501444217634506E-002
4.21643068886014 9.63139883080832 9.17669709463870
2.20715788878262 7.05524417959072 12.6049425357334
4.34582950185019 7.26306450768732 7.96055131402085
1.67820603000809 9.42937278546602 11.9026901772599
2.48769167236551 7.72189665655187 9.84052795118549
1.01265227893054 5.37079154942222 7.50321124003300
3.56711524835524 0.406623139137099 7.15070620041737
9.27248840107872 4.60155049804469 2.62115858058086
7.23146637873592 2.32875041626926 5.96190266861302
9.38820995588079 2.18435403180697 1.57402578007591
7.36390516450568 4.53836085389437 4.92521011912755
7.51211834008217 2.52001629681497 3.30321981419412
6.17232156495896 0.142418545865325 0.463160349620013
8.90680288882853 5.55543465605031 13.5315761049553
9.46349037393818 4.99509431479839 9.41832443611646
7.47263481414642 2.48223013789715 12.4565374449922
9.81660949446637 2.53638891253501 8.38969058506042
7.07279072317683 4.86073289729618 11.7382699480289
7.60061468071200 3.10473007404268 9.77140468077408
5.65105712429592 10.0890534139561 7.08095076530916
8.71564771060554 5.42073404867665 6.99583677358359
9.02835691899335 9.40803795032363 2.12665465822856
7.09633886906160 7.10044524210068 5.51436921046847
9.33481091044751 6.95614870165237 1.50848886204443
6.52536837040141 9.57750584220948 4.69571019142422
7.26805457509584 7.64265655790833 2.95196034253249
6.08124191303848 5.23800582355683 0.471651941058196
9.11471549057581 0.731498431419081 13.5018879307981
9.43223860068908 9.83531736155990 9.10118588624238
7.51355323507289 7.38387867143987 12.2456200984626
9.54849635571723 7.33579129847667 8.19326171595470
6.66911546629722 9.69194858113484 11.4723102995081
7.55153270741617 8.07877006127913 9.68002921386839
6.08971848417258 5.09164015315186 7.35090626576647
8.81998304334601 0.537357159794278 6.87410102565160
4.88362803830406 3.03554858600073 4.50983962629525
5.10371245531208 2.84867899462163 11.1437301143615
4.60179578194191 7.42873153396466 4.30532708786010
5.00546345610219 7.39505586071695 10.7939191037280
9.99572056771554 2.66356725583275 4.37203510030133
10.1433064157221 2.95749159820468 11.2372432063668
9.87674299136324 7.81322478929829 4.26946412256517
10.0232732570838 7.72851642028371 10.9299707580299
9.91155014790956 1.62164123374725 4.63745958050228
4.66706259296728 4.01533363169977 5.05390100830015
10.4438429453076 1.70240117389348 11.3860899948198
4.73838223290103 3.57619968409240 11.8186630027507
9.92715307482945 6.81242907306170 4.68462889268927
4.05597927419176 7.85292692727895 5.04055862172301
9.96072122150652 6.59019088859448 11.0576762735580
4.38232925520024 7.49013697855956 11.7673381832109
4.47583143572612 2.33181582309676 5.25087295464599
9.52788020136756 3.27394422958062 5.18718609415239
4.82947832234281 1.98799674769037 11.5875688128677
9.72223796032548 3.15491585812403 12.2068435592359
4.78571540322549 6.35548045340146 4.27119134829561
9.31956999911438 8.27787095830832 4.98915622081816
5.13541818958186 6.34065164550600 10.9339662383619
9.33905622179284 8.20322653744140 11.7967634452451
==================================================
Total energy (eV)
--------------------------------------------------
-810.218850344852
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.85821096856320 -1.42933082428256 -1.85584422835075
-0.600528981718770 3.37613773072660 0.264097298167360
-2.08183073033801 -0.212129186196936 -1.13446510987850
2.37834264664848 1.83606442629387 2.37455774875357
-0.614080526218567 0.616700325847106 -0.581683844824156
-0.323778497423232 0.354975690896581 1.78990184608988
-1.63755118788971 0.472173175250069 -0.678276201511599
-1.24915648096133 2.34909022109384 -1.54652634048233
0.528395760596811 -0.492616576584153 -1.66039080811716
-0.216923068561320 3.228697994301073E-002 -1.35513612959155
1.75302998766109 -0.655359055810801 0.462319058013031
0.131090595125501 -0.239698906256979 1.37552134558902
-0.618144337503410 -5.602373550165204E-002 3.02903147492743
-1.54760178929045 -1.36301897217431 -1.16623926553461
2.32633421549266 -0.310082008892342 -1.70443157143023
0.782863145814331 -2.57495082905224 -6.815079459254918E-002
-1.08755901382478 0.802581138831805 1.36584050772704
0.514632876257395 -0.690777722531251 1.34326262780518
-2.32476499625625 1.99579950744738 -3.51494114338132
1.39932875867973 0.970992326194839 0.376519261918447
1.88389749876959 -4.38518020974978 -0.995530983307045
0.149244129180924 5.229845007760376E-002 -2.07584978073217
-1.13528967614510 1.09205565901174 0.283229334786185
1.12693427935109 -1.46309405630867 1.36534777522245
1.36475020304188 0.625327925969778 0.686290511019481
0.365230649453016 0.382553948672871 3.13292475510825
-2.30073118338919 1.34144276967361 1.63715731471681
-1.28941468898621 -0.113122269534900 -0.412933841323733
-2.27864482269974 2.16334302226922 -0.159109076205044
0.518704023952248 -3.11902226483715 2.60693122492974
1.04105458323131 -0.955789465913825 1.36139230029593
0.169090308188463 1.24784058435280 -0.307082861884863
-0.149592056242584 -0.592068281693084 0.152353252313246
-0.469689395354925 -0.971924644277298 -0.199374782736204
0.230220240119125 1.55894624285180 0.535093424959278
-0.170350135997393 -0.888542828528802 -1.00607732776727
0.812616602980319 8.961026372278895E-002 -0.353429942787730
0.210866897689158 0.446910238681801 -0.837359066754413
2.02640371628468 -0.471883949248512 1.33650832512252
-0.290148341395266 0.717844492816829 -1.19118741782350
0.735381409352843 -0.975287380832906 1.09872755582435
0.541311325531810 -2.01372608454851 0.569003401772968
0.277634503046715 -0.540379162312643 -2.439248929010069E-002
0.390514564476559 -0.379510716043983 0.288727215915396
0.261073100301196 0.424424530408975 0.346276058081603
-0.757898743559619 1.04213549247732 5.597359355324249E-002
-0.103881231452939 -7.388614232658600E-002 0.646341331256548
-9.400810567380252E-002 -0.946813643802557 -0.875590427361183
-4.061821787173853E-002 0.841724434826108 0.615736157694370
0.316002750585343 -0.275474764459401 -0.192364898105093
-1.35526001630416 2.080183235498966E-002 0.542068781937851
-0.207107039261180 -8.969480861677184E-002 0.376828023147985
-0.244260305826073 0.143226283456533 5.337372454302915E-002
-6.561920775095564E-002 0.189563007859743 0.536613087511409
-0.970285390736728 3.73688292526342 -2.61353246020039
2.958045832228512E-002 -0.932062619292845 0.544644717697804
-0.103001169215195 0.143125373993070 -1.37245267513108
-3.85218273127330 0.177555667134365 2.38758850706020
2.23954957652576 -0.590859846390307 -6.142519699862387E-002
-0.332691232321111 -0.730427367812141 -0.528443376273455
-0.784850783348305 -1.21465693913132 -0.780484720789012
-0.424929537685525 -0.382080897325342 -0.128219821970154
1.02639337752876 -1.97790822560434 -1.13614249265988
-0.977708197333787 -0.259854998807453 -1.01974763184995
-0.358972696556001 0.264556532835138 -0.288990620682890
-2.45329468650144 0.618546980776752 2.93313698060626
-0.444586437799617 9.703554249615549E-002 -5.279796131014958E-002
0.366554017900822 -1.74127010317854 0.919188526505720
1.921160976416027E-002 0.107534730906914 -0.453989456532974
-1.323227570690010E-002 2.10456211883707 0.423311260409244
-0.226557232867282 0.699105582236643 -0.613656896289275
1.20755301305569 0.130952299702208 0.231341395384758
0.962568191112667 0.493882306397063 2.820237202268771E-003
-2.19370505417425 -0.893274420602193 -2.59361734170334
0.159846940073805 0.964889729706791 -0.462325535416658
0.493081463829529 -1.26049473009442 1.60611506048836
0.728555747911967 -2.37682457986323 -2.12955240209177
0.543919825236206 -6.974680569170827E-002 -0.123854185439069
0.702371750229842 0.299872324387137 0.352795747157038
-1.24217057467917 0.253644000648507 -0.315795386021974
0.733654080050107 5.783611956785702E-003 0.595276014190162
-0.273387267075173 1.76986395345984 -0.919816798228611
-0.488270649839240 1.59031666430568 -0.471661438573632
0.834544867304077 0.186400929523404 -0.379812326323508
0.412835302410565 0.724613338719651 0.835359848276717
-1.23731133895120 -0.444260941617952 -5.152172524898540E-002
2.61263085476413 1.48852841767079 -3.07722160292277
-2.10944676607608 -0.105668561729345 -0.183980649513746
0.280674438443729 0.459480905870198 1.98914692503062
0.516963371272691 2.91581865509367 -2.24850679505930
3.29341837914107 -0.384047327760643 -5.06975397780807
-0.214286093600835 0.793170488187517 2.47025755405170
1.46625328908357 -0.313932648036136 2.77637454749697
2.95329916334135 -4.04918284472973 3.914040566099876E-002
1.37790547825352 -1.90787856475346 -2.31342155715153
-0.310169335592199 0.214783867128045 1.98671713481270
-0.124384663731291 -0.734600269495877 0.310313829264978
-0.125228666939520 -0.767891805277976 -0.731977395504465
-1.45742568881892 2.92062280297184 -0.904180269223781
-0.853233948525991 1.29175245904797 1.26072875612634
-0.582770167632014 -1.09383790434326 -0.199884070240375
-1.63379228262962 0.983965780986672 2.90266352440386
-0.167587781066945 1.31788975611344 -0.251706602812954
0.748536961817265 0.704275939600545 -1.06329608689546
3.584456210579507E-002 -0.264902012674755 -0.304669209893798
0.269664055333120 -0.391626524820349 -0.338540043474380
-0.523515590856777 -3.45937556040724 1.16947144045440
-0.531528618593223 0.566438619519379 0.391813555766810
-0.679547204965064 -0.468774043233168 0.564670468800564
-1.13635980429542 1.97059046692867 2.20498490975120
7.409300428356932E-002 -1.10906937081215 -1.00265093616692
1.86003019798926 -0.985962026395021 -1.43832216372649
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.1714091770041 -0.735841432314692 -23.2373075076491
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.89820454370545 7.01703891188969 3.54831146149659
**************************************************
Configuration num. 204
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.481731716878095E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2611224537642 0.159830877111007 -1.216233464694272E-002
-0.469682248779124 9.74374185065131 -0.248138679977663
0.341260723026151 0.555637501970395 13.6829408256447
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.74863902975328 0.532210010970288 1.26011797673276
2.23754061584492 0.720910169141806 6.32954947217155
4.09365369245523 3.06358652891879 2.94193267206608
1.52173357441390 2.93134520365290 4.51275524152878
4.83793033268180 0.712015001541701 8.08861629677854
2.42415724665551 0.876812255077617 13.1074276437259
4.03781914665362 3.24993839021003 9.55384497231164
1.63984194645702 3.18766802142771 11.2161052956457
4.57058875634746 5.31536110427398 1.01730370874752
1.99287036989985 5.39509496217485 6.24149333620110
3.72651183784675 7.70694087876322 2.56996461317091
1.29281727006696 7.89225338756889 4.39072321311282
4.60108780968097 5.56919901859552 7.74592071395298
2.19022419315733 5.60244712280838 13.1905979306305
4.05248786625755 7.93170470194123 9.41967176907656
1.62978083538355 7.90054605554896 11.3215105659277
9.66963190672006 0.561997688253435 1.06941209145378
7.27420022552819 0.770554259418162 6.26505478698428
9.03282289094289 2.93742043024887 2.85305288523835
6.74972971614309 3.24802190659014 4.71900273756067
9.85402454471827 0.904201876253997 8.01729813221738
7.52157978009580 0.896357756416211 12.9652998863922
9.33656304024742 3.30743422238251 9.67461158319834
6.70960556832558 3.29167780748927 11.2105047288813
9.52556722460246 5.31423142926965 1.10639966903257
7.24399794676918 5.71657092543445 6.12059882140975
8.80880289523569 7.89732792968139 2.69486949583317
6.42874718614312 7.98907335167050 4.34902623112910
9.77795362617997 5.76480701907912 7.90925883729927
7.50619169316328 5.85726619283466 12.8791647415677
9.14702519710956 8.29202795002802 9.53669604989224
6.73704414058189 8.05408446598551 10.9579811346658
4.38190966637317 4.55587432473756 2.41191721439199
2.31145189570046 2.22102157593894 5.70014799241900
4.67954904931880 2.17895028735115 1.67297363350207
1.31639176638304 4.49402697450949 5.07032392581247
2.46102604556388 2.94696590907796 3.13774134469345
0.910929234389368 0.328777298997389 0.576664486654499
3.37290494263610 4.73383079550429 -7.542194257971808E-002
4.41685751431841 4.79174066531191 9.15393559181858
2.46141855600560 2.25399405695333 12.3507124799277
4.76666635327847 2.31789712694662 8.42053798853666
1.84065257414624 4.70167142613354 11.8642157396507
2.44536767952256 3.19112173795371 9.74205558683356
1.06094463567993 0.457869792813178 7.42019880637856
3.52124906782944 5.02739065848708 6.64871822167084
4.12491266457308 9.32629110044616 2.23850575624136
1.79951408017470 6.79408130009538 5.51554804901903
4.26937295005226 6.84687179585630 1.34031732665266
1.73792384713978 9.43185145248013 4.87494633617420
2.16579382336654 7.55212495789401 2.96596441568393
0.795403724890520 4.86609318524459 0.684539695614890
3.53597341395972 0.322791050684740 0.127576902997485
4.27945611918403 9.54597855421480 9.12031810283510
2.18262450138650 7.10075006325007 12.5995247209777
4.16588570419259 7.15622835073616 7.95734258396416
1.73185154632305 9.42534294850220 11.8311104997795
2.50386080048180 7.71445797674234 9.93588560136585
1.05633438696965 5.18957351921111 7.50386231588997
3.57531785113519 0.414149998614123 7.15957967843459
9.22998335994071 4.46681677919137 2.41932670851797
7.17547336057392 2.31805771262631 5.96670037776158
9.32615246129010 2.14853106296873 1.44618562573842
7.16724401598677 4.79855584900809 4.85878610606360
7.46725984093450 2.65422511959521 3.33517892571521
5.66826680412153 9.67649799775847 0.132085086425876
8.96657967493171 5.42672335505698 13.5000783329468
9.65568496186531 4.92549809121504 9.21260890139711
7.44526173889371 2.42691546787897 12.3694553638934
9.95314007989253 2.46841292831858 8.47342639121658
7.03186166949264 4.85348113048856 11.6715540107284
7.58637998787285 3.02959448350012 9.82979859214333
5.67287683659614 10.0633061990625 7.07807867102164
8.77701125184917 5.31517232912597 6.75294426685595
8.99515864349757 9.44642137726731 2.22204101544781
7.07977034108860 7.18034337005943 5.59917666693593
9.25572273487191 6.99667655292730 1.41795803934535
6.49721173520286 9.66458816962793 4.67872998956313
7.20477583620222 7.74372421888754 3.03401166016490
6.03727245895268 5.33825807065713 0.362561694087743
8.52978750589486 10.3309784734297 13.4013336225989
9.19952928448863 9.86651299192619 9.25128200675207
7.60953236854075 7.36290227876882 12.3046357206929
9.70508180871263 7.35159726345170 8.20164354944972
6.77910062234538 9.67975495300029 11.3988809168315
7.54755840366975 8.01172751590654 9.55382360762851
6.06057246427542 5.46475748660095 7.19595541255863
8.70651953051662 0.461995323513161 7.05829154282172
4.93230080396302 2.75826501609355 4.52750705463812
4.95257529674746 2.87619637082509 11.0980836715674
4.73421494123631 7.60697396196949 4.10112239003988
5.00898556782612 7.34681937191103 10.8394670106959
10.0137262487337 2.63092523565519 4.38461072510932
10.1540793456743 2.81274235036918 11.2179240246779
9.72285193686522 7.65691071585501 4.28633236118701
10.0916977184632 7.70243829356303 11.0581398791712
9.81126415438295 1.55597693902615 4.60091094130565
4.53980738127159 3.56166002430841 5.21924814827052
10.4439391073755 1.62541415450146 11.3436395700273
4.53236307599317 3.19771918223925 12.0429039273655
9.83384110293981 6.61647382591440 4.51608156967129
4.27026479331768 8.11268361304076 4.99937194640434
9.98189431066641 6.51014182664368 11.1717725536605
4.24588946350520 7.37789154936121 11.5924295169437
4.76194152191918 1.89268241499906 5.03442138108949
9.68902108701262 3.23746540890061 5.22139689424119
5.01514805983155 1.83863194881332 11.0540400174777
9.85981783069100 3.10784744238029 12.1825919908182
4.84931375521127 6.52276643389696 4.37101134703787
9.19359790423868 8.17013899123117 5.02217344793655
5.24892365641675 6.37537001191338 10.8541644565491
9.57799856915580 8.01626705006005 12.0341784530587
==================================================
Total energy (eV)
--------------------------------------------------
-810.540694192950
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.278783829938519 1.15603532579184 -3.62324442194433
0.479108214761187 9.501918115907874E-002 1.42564555798491
-6.445294477604412E-002 -1.16773323914131 -0.216427472998986
-0.381905552163125 2.35436754508847 -1.17725566890928
-1.28260443918778 1.57568119969514 -0.342532483965458
0.486775384993866 -0.429943478979837 1.77063372733681
1.93013204433240 0.674551388394434 0.396991689200416
1.68775476561080 0.775054103761198 1.19929850447400
-1.40323648204941 -0.888945588336318 -2.02604475979072
-0.448132652862953 -0.498750128803772 -0.945257227845677
1.25242378288234 2.68828286885825 1.43434825900501
0.885792390259546 -0.481862897662391 9.578466195924670E-002
-2.48411517710714 1.05460178465929 0.658003279962112
0.794408615088705 -0.564294712460106 -1.79421898182409
-1.16683048212313 0.286447420553541 -0.867393674739058
-0.934449450030156 0.214842458665232 -1.21163431046848
-0.528311622144365 0.537720788818606 1.80834172085265
0.287626819899168 -1.54807467367841 1.01696414061964
-0.921297519181587 -0.863642700016074 0.370521839977459
-1.35083008708828 -2.54089172219769 -2.73254269320739
1.76711922032347 0.240529210975375 2.57711402503720
1.16513985427307 -0.234344798338204 -1.89439797487039
-3.19590154164240 1.73323396949095 0.423507289694393
1.40374837151159 0.715911586447665 -0.674710775483160
-0.253393199650071 2.22601623753918 -0.495181840563557
2.19818573720717 -0.327339822331357 3.11629391093186
0.103413436908597 0.526867391534567 -5.605771323288770E-002
-1.03501890266444 2.99464414985203 1.30988014812540
2.23276996109158 1.03483840205893 -0.862696982991001
-0.211634997484148 -0.524369987273085 -0.314661986108140
1.75959608011980 -2.34433129855873 -0.810373799969686
-0.339334015176320 1.67015681052250 3.22446313126492
0.540272447421042 0.655691263510353 0.446566125027622
0.301523564369508 -1.37293485492004 1.36098054045949
0.191323123661639 -2.21631078975282 -0.211804982608568
0.880806853755582 -1.59465538623906 -1.03976798782933
-0.508128544454874 -0.458302370835542 0.418291861701631
1.10998996396400 -0.280235686491795 -0.495423166193391
2.00954781470861 0.291274794433792 1.61295211441964
0.113625692777223 0.286180535630778 -0.465841792156337
-1.12537791590694 2.03491706086165 -2.09224873323221
-0.453255632658101 -0.303194417005123 6.114218204770047E-002
-0.369481371339558 -0.518019023563064 -0.152508329382221
-1.58214743005667 -0.753448602493264 0.896832446164314
-0.274745723711860 -0.124094355023119 -0.613008282549590
0.258873287221598 -0.250081427228751 -0.474582411486180
-1.00404202093768 -1.47551703834565 1.19485953158290
0.564087017325737 2.63740271295397 -0.290063558148603
-0.674995801606927 0.902497893075700 -0.293252458440008
-0.848460564037687 -1.83891095647801 -1.66679658245811
-1.35579653730246 0.256518678295436 0.629707118187570
-0.227486346994807 9.324861838695581E-002 0.812681151908725
0.967720422398229 -0.518126938121501 1.12302738711193
-9.897129059971743E-002 -1.49079465695514 2.06795805792430
0.345943200445022 0.134650067796143 0.579915516870347
0.681745911906189 -0.190762501569940 0.753787256556301
8.125470905344213E-002 0.663821609119374 -0.419569680661746
-0.513354172065627 0.144471078528894 0.407762835424652
-0.558757137609120 0.576439584169912 0.743629511857120
-0.306179503533750 -0.157443614320724 -0.636332362090703
-0.220610561753580 1.32641774602688 0.446741260675486
0.888261067911741 1.45500679931043 0.699819944014979
0.252986305332227 -0.993732967930156 0.355004552143233
-0.618799013915712 -1.52773968041518 -1.60296655954519
0.527226888186167 0.693170457900631 5.890889068134746E-002
-3.22595349443876 1.44666539234998 2.91819679522979
-0.604556679441169 0.175463686155845 5.662570458724678E-003
-1.58372397972754 -3.24696863394185 3.65411406298611
8.373780432337780E-002 -1.08291192388844 1.49495599176781
-0.400016097828997 -0.668098187280332 -1.33631089693061
4.602250682998509E-002 0.335680274825893 0.331593875801474
2.19257356307500 0.690760262083223 -0.427527103821979
1.63070641920774 -0.168455045120519 -0.654503384944956
-2.78047009391602 0.520174040419579 -1.35824791314001
0.471661700994089 0.752311994270566 -0.583772338896102
0.241272589281941 2.01505841193630 0.116522922167293
0.430843494286122 -2.71173906694631 -0.407592143122579
1.03129423179765 -1.14462826287365 0.101948208423694
2.08643270723937 -0.956064193589676 -2.68684238363138
-0.129917829410964 -0.889087116188379 0.403419440801474
-0.952136156384366 7.896960839813721E-002 -1.50453091339985
1.04461320651828 1.05685152740643 -1.53686948805738
-1.25114240417826 0.527881539333264 -1.88458095077806
-0.671794589089547 1.55701530551269 1.18745568816113
0.229865053035193 -0.683551028681714 5.829738019130821E-002
-1.07409852971092 -1.24127898420589 0.415549724151304
1.95556983317617 -0.643571827144111 -0.516153544141751
-1.82967201104242 -0.240803835078016 -2.08291599418023
1.28447310206579 4.71614173647570 -0.429256342490817
0.285611310925179 1.77131614209216 -0.342584573434878
-1.16052536471744 -1.76439231130169 1.56463738823991
1.24811756606809 3.41888744997624 -0.589109315131015
0.585229320292130 -1.66664665366688 -0.873766233805303
2.43469106740358 -2.79855449838262 -0.925069916549290
2.02127775541248 0.210833561377138 -2.53368347164582
-0.696065766649824 -1.80583486600650 0.934828783956934
0.213125227592488 0.346720330547814 6.617689746191398E-002
-0.355819725705284 -0.524199002144584 -0.366222957661541
-1.35536502119741 2.41536463766152 -0.791369340231407
-0.388755705155661 3.856873086111295E-002 0.306495618454740
-0.424427488525312 -1.03192981507583 0.337258483206466
-0.173809021990044 -0.560329811614126 -0.730184374300807
0.192004476126365 2.26765652455075 -0.714268482148910
9.252893037690574E-002 0.748120634149772 1.27501049526551
-0.470129535782076 -2.79800000160283 1.16683967272331
-0.666279035966847 0.226803436869815 0.299184333156307
-0.113158436684042 -2.49734712017766 0.394137100673047
-0.966447777694641 0.711516904381589 1.31780312869129
-0.735920832314527 0.166290052293510 7.557415267249083E-002
-0.802340661723196 0.892342304086977 1.68024661498560
0.685643783252050 -4.28216521750775 -0.633558691638385
0.664873779502873 7.755185582712264E-002 -1.22684700560235
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.348678180772293 5.58146928401557 -1.70190861704144
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.07706231321539 -7.83409116679289 -7.41541408542997
**************************************************
Configuration num. 205
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.481731716878095E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2526764158458 0.174818636446049 -2.945263780150514E-002
-0.469689696531599 9.75535414465651 -0.227879886661377
0.341509720872628 0.556042917923878 13.6929244615254
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.71857009238749 0.563714011562823 1.21676410461532
2.25804397646130 0.691230678140562 6.39334260469923
4.17488829317833 3.04215250138983 2.90682349834604
1.49748081365221 2.91780521550058 4.49712800335371
4.84043977836900 0.697809666252869 8.07972308631918
2.46585620933076 0.873475735114306 13.0555939002662
4.03653830829005 3.20739761831873 9.43867194927079
1.68227919750079 3.25852442034868 11.2970864265276
4.54636400006345 5.31401626836937 1.03033205030891
1.93795968347964 5.40464117227592 6.19065042890669
3.75472505425826 7.73737363489596 2.73211700358103
1.30484879344006 7.91665923375299 4.36502142948622
4.49784229064945 5.65783408432290 7.77195959500791
2.20038724068169 5.62192970773939 13.1311176156550
4.01079007536467 7.94095396787310 9.53233989206164
1.66461415217065 7.87768419737265 11.3004802349090
9.60847352142733 0.675449994641702 1.10241167061455
7.26721693651907 0.794252270476418 6.28572637837292
8.96743495084297 2.98646712926395 2.75235287044676
6.71333772634501 3.22048918030112 4.65712354584844
9.85830360889771 0.864604522857575 8.04233741887604
7.49257260834896 0.917959118220422 12.9750274227398
9.26272353439441 3.30358277366428 9.61440689584639
6.79035006465697 3.28926707763822 11.2316074380327
9.53018614998245 5.43134688166458 1.07214377221165
7.22186226539763 5.75428118857447 6.24758211311979
8.80542791027156 8.01979239063788 2.67318162156080
6.46199221815661 8.11383285435985 4.34881453990047
9.80764219228461 5.79101914338517 7.94726686541148
7.53451870466642 5.81673094528173 12.9348582532044
9.27913268034648 8.27390886045721 9.46481729598968
6.77767717372676 8.05418121508032 11.0112730569729
4.44004492911377 4.62003756075397 2.46414498491639
2.34202693637332 2.16974212637970 5.74534458519037
4.65670840466975 2.17829958024547 1.55250331249624
1.44487337448564 4.48910298120729 4.97701374482803
2.51483851624773 2.99536169107224 3.21835743546396
0.842422909709269 0.420138763991843 0.486031142098506
3.43354289256552 4.74331422488150 -1.379803434010645E-002
4.49686071971851 4.79421565214378 9.11882416655637
2.53796088314272 2.34487123202465 12.2843076587474
4.78100792070904 2.30980683609394 8.40422350075955
1.77859990674381 4.83210132314683 11.7284298047069
2.37454139809069 3.15785175114110 9.73941432869121
1.02926360179005 0.543883576023695 7.43363495330588
3.58548292734293 4.98994639652258 6.63108233840354
4.18446940988185 9.31225636589878 2.22918193802240
1.85560048556539 6.91812261992705 5.57151952127309
4.20555387928936 6.95463652651436 1.31871514883826
1.54563522815323 9.35267231634270 4.94676140593721
2.08378339473314 7.68356783486610 3.04157243737705
0.825955560368157 4.78856584378230 0.711323758324910
3.52912019885760 0.227177521784792 0.192756823766459
4.22886671795036 9.51431650487297 9.20570435035975
2.32565199260354 7.20050054707723 12.6793305517563
4.21633394839386 7.22019231889088 7.96001024666961
1.81587306424617 9.51132291293096 11.8277444369409
2.47156603135065 7.66543169565974 9.94932372029557
1.05416589275838 5.23079676969645 7.53256530654129
3.08065716983448 10.0559928635964 6.99692401272617
9.21171500357289 4.62681301077127 2.45573939306621
7.19562901528928 2.46297760224443 6.05939505693000
9.20911635217590 2.32483687761905 1.35050657913048
7.03933025284871 4.86844189063109 4.85231254861535
7.50442083290354 2.70589802996272 3.35758563729873
5.54859076749028 9.82447924673614 0.157747017442503
8.93516819117890 5.42421813149955 13.5504836190545
9.65119522089065 4.84614947168400 9.34792457022406
7.50248618044700 2.36073324020799 12.4195210491189
9.88267613976425 2.45293728305874 8.38634320219243
7.18539122115405 4.79311131748369 11.7218830747872
7.69968554529595 3.06288988337277 9.86380153453655
5.73630012126009 10.0960098027216 7.20094666588853
8.68183294128797 5.42593919199909 6.78757854869131
9.03574084542584 9.59836392795686 2.28166306191023
7.11395276176875 7.36947326671519 5.66782170424176
9.27591413168992 6.98214950310408 1.45368745104511
6.39693285246995 9.65556888513982 4.75159178051678
7.19834047453805 7.82897911998634 2.89141082064762
6.07307382450489 5.35299982024703 0.484986228716878
8.11985386439084 9.85306565557926 -0.151184824397783
9.24798526816084 9.91959754167360 9.26079617980820
7.42976137640574 7.30341257389405 12.2091504752321
9.79334765678115 7.43852262744732 8.22039631801614
6.87152391299566 9.63845034153744 11.4822559914919
7.59732882851296 8.03066714489811 9.54696574539174
6.04121155447325 5.52586232268032 7.29077880262446
8.64772002219384 0.435815667049262 7.10215967008064
4.96874520836513 2.83550224882835 4.48313084203174
5.01696600920100 2.85482071457920 11.0363892111795
4.69277698202173 7.53112459080041 4.25804990408475
5.15888888380090 7.37004038372729 10.8269190799974
9.98720248919304 2.62413712105749 4.24703619165577
10.1906687331674 2.77170624790137 11.1651635549885
9.75478072705648 7.64713752933737 4.13763270533778
10.1106964232082 7.69354470214883 11.0168869790507
9.67051903893939 1.60512668673838 4.65255339037929
4.28917966119855 3.35615100785155 5.18612137750547
10.1498337013091 1.64925220907296 11.1361726842127
4.45110018569515 3.23703362315416 11.7664801990972
9.85984701498337 6.58524164179415 4.44091504510225
4.14704112298429 8.40111145301262 4.72728241802992
9.85483718646756 6.46022653243801 11.1236255582012
4.97364454180136 7.93605947775377 11.7270538037881
4.94887034630422 1.85898739469158 4.80627566773706
9.50652257605676 3.24549515979596 5.01631385184633
4.99861804057425 1.87779771709526 11.1751260167903
9.55102338065523 3.03479891677957 12.0374208460209
4.54218510345777 6.65939455131110 4.90031493713280
9.32748713610399 8.09236693233269 5.00721271223122
4.92642396653802 6.35579199337566 11.0208815736804
9.49996064635680 7.90436786438206 11.9045612571548
==================================================
Total energy (eV)
--------------------------------------------------
-810.052553647311
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-9.023830299610122E-002 -0.697067951560917 -0.651943606993893
-1.28524556853979 -1.06417695739212 -0.811497249764337
-1.61278782585395 0.946230909434725 -1.34815094113588
1.05419710951556 0.472060146616594 0.167990809584734
-1.31407949414750 -0.188297547299745 2.04834257110250
-0.179856468603115 3.79478733380330 4.24102766500461
-0.243045425118389 2.85326893105403 3.63569380910441
-1.09808661104972 -0.625925997384941 -2.23299780086249
-0.445111777095554 2.95140991755246 -0.295511811034444
2.28002133330478 0.864992072842533 -0.321657672722783
0.233269750605715 0.870143727002202 -2.83021562148848
-2.14059654655324 -1.93885186157158 2.04005417474214
1.30176410519740 -0.284275085325345 -0.516826657183167
1.52132722123251 0.191679882343556 0.865009883726229
1.11087816981560 2.993759895577681E-003 -2.39033916905848
-1.21459175047341 1.65417254620967 2.85170176864698
1.54968777372709 1.52012245813609 0.374476646041924
0.297909807730818 0.705555921980913 1.38563828830832
1.04104862812651 2.96597236223974 1.54132622832675
6.098430464606794E-002 2.13197325028834 1.06200497003258
-0.291023096999774 1.74346981764607 0.842160539561607
0.779937229541390 -3.29790143881835 0.987400795308397
1.65372162640469 -0.611297178205558 1.07848641250156
0.593308396390197 -0.161759672911391 -9.502774259975914E-002
0.739574230572623 -0.871262006162354 1.33793649152514
-1.35198474764544 1.91638227486428 -2.74001335455940
0.313621027771278 -0.748580034734476 -1.19166631494462
-1.13773363595175 -2.75171420245537 -0.312076013371426
-0.450590700054827 -0.363446005351383 1.24508395688078
-3.10158215438325 1.09535373576826 -0.305792838732457
-3.05428620299234 0.805770327000057 2.09436411870139
1.31739740589002 1.80192504319396 -3.36909344149042
6.237397788358999E-002 -1.20264650944977 0.716560081095501
-0.697137123058593 -3.609929376260894E-002 -0.422851585601453
-0.133613717704967 -0.388571442726460 1.30157373836503
-0.255760963831891 -0.459532570131274 4.239227926649485E-002
0.562811467581886 -1.03464042706279 -0.756287870778078
1.16733072759941 -9.519132089736938E-002 -0.669067151161479
-1.35616345254077 -0.450848126105301 -0.866488547616152
-1.17822152696020 -1.04864920863641 0.843054330541657
0.338825168138425 -1.03887171652879 1.23902517973440
0.221400134348181 -2.20043721006051 -2.27957011888101
0.432819085313056 0.373784599229613 1.33787299988455
1.28567578566055 -0.175499222882305 0.409551829712929
1.38855365374699 -0.921386005565547 -1.06190740786447
-3.09572237605544 0.412563457584908 -1.29322247087110
-0.861155348960173 -0.452717614484566 1.78294510475981
0.243072216494338 -0.535676127079291 0.699346849549102
-0.610105148131127 -1.25493599079590 1.07010636738156
0.513881383351232 3.03449957298854 1.07281361957784
2.97061631086753 -0.463811362865684 -2.95321970715036
0.126631282356532 0.956121942410680 -1.19202594422625
-1.65635780670333 -7.733235456181282E-002 -0.851842846396410
0.136632325003928 1.12368291678014 3.473839692888406E-002
-0.851657902821780 -0.538275500019619 -0.822604354052663
-0.744991391996366 1.21198343833745 2.44504180647234
-0.705905261633154 -4.09136369361494 -3.56377839048726
-0.153081839683981 -0.289532320540042 -0.566594592020008
0.225289966632981 3.046726782503324E-002 -0.458736677824077
0.386938891768449 -9.313373062993816E-002 -0.656112614705828
-0.426846575231127 -0.942144793823476 0.103594713391596
0.394049761790992 -1.75837254374006 -0.501920789005964
0.814397429141198 -3.11229848872835 -1.35559404431765
-0.206716718449708 -1.24025487838875 0.657891977069107
-0.920997521697458 -0.401672902305600 -0.661516283852285
0.335913017947648 0.676777877896556 8.206443832344844E-002
1.10610953428381 0.440883255205719 0.141863757740489
-0.484714960037914 2.43821435144914 -1.73270053455912
-0.692017678700757 2.65553450453301 -1.13586262502176
-1.01143212897911 0.487181822007643 -0.522410697155227
-0.447216776582863 0.304736548133964 0.336076802110549
-1.58259776960024 -0.177554971793609 5.394588128282035E-002
1.02860011685967 -2.417406367873816E-002 -1.02264738048784
1.75858061916205 0.119693283302278 1.50590105214052
0.372714823652604 0.307398721309588 -0.363549306313565
0.535041819194356 -1.47238923320621 0.416747109675475
4.053437156847072E-003 0.717890047650216 -0.482219475819719
1.11777956970195 2.57638052138361 0.311344358490619
-0.246666095799112 0.246245784273827 0.961469881422638
0.792404392030183 -0.977148272990576 -1.24776991814157
-2.08611851113981 -0.809182980501766 -2.07532018683221
1.13026168444736 -1.35933608396831 4.584565616825859E-003
1.98337536027357 -2.34645471640384 2.85596137801683
0.558929409292458 -1.89316558805802 -1.48969687094578
-0.451730956049315 0.109030846828202 0.246389793608812
0.911051043186759 -0.728349520397715 1.22769297716104
0.778925123755575 -0.276622911930999 -0.129970862958110
-0.530817910212380 -0.189582150383512 -1.84541785489882
-0.158511940746244 1.67103777505397 0.108130729500684
1.80993742814378 3.31950262165840 -3.84399407183239
-0.112010169893816 0.937668723564066 0.464334597609037
-1.11575985891958 1.16217451291808 -0.884853866296725
8.615780772243160E-002 -1.64469022871193 0.750717463037025
-0.306794550216329 -1.710187371436348E-003 7.947799394289215E-002
1.85419792160901 -0.569226095527569 0.677605263186128
-0.357008265722669 -3.02921122669744 0.611880932997152
0.802847422942935 0.681896455931428 -0.741457230095801
0.556436988971429 0.162994800792204 -4.761045186996845E-002
0.339319802489093 0.694949476193456 -2.330130661878316E-002
-1.81326132856509 1.76732547791690 3.35049460818942
-0.581471385244146 -1.046621493448131E-002 -0.628109367863723
0.387054020148414 -0.569351701862754 0.441771562828938
1.14502507769477 2.84257129011095 -0.971524835563181
-1.58673880317996 0.304446272304748 1.11666721307298
-0.332042903836874 -2.82587965204813 0.633834650898555
2.944747088476265E-002 0.460208704670499 3.255605698644740E-002
-0.160895683681095 -5.05649886622736 0.632470753319239
0.627631668857596 0.167427698715118 -0.210955424498759
-0.201004664203744 -8.450183414739514E-002 -0.235644546123765
-0.655970562518757 0.644494650692553 0.956033325337802
0.324616532346318 -1.32119585339455 0.369026388346899
0.265149084918403 0.978176118698191 6.965639117961232E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.69922500512825 -13.8482493957186 -9.78090938421420
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.34994790976565 13.5545088079841 -3.86388985441591
**************************************************
Configuration num. 206
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.481731716878095E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2223325548436 0.241158265630040 -5.222109821260600E-002
-0.469965352662492 9.75625814467987 -0.236539973743511
0.342367721867053 0.557439907079267 13.7273262430458
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.59906118977216 0.584151402864266 1.20288744355864
2.21536193009365 0.659145848063368 6.26204090110213
4.08876400562901 3.11126097932763 2.87938034464862
1.57816235331567 2.97113306253903 4.40032807240819
4.78351562065721 0.773871435363610 8.02761204511091
2.41297646198060 0.872763988241051 13.0717622089834
4.13886815191014 3.30005281249669 9.59783956262535
1.80824429989922 3.28304661609317 11.3012592459641
4.50843743037690 5.42004049631006 1.02329924193081
1.93609323707132 5.41365303790277 6.10396870335654
3.67305567114097 7.92055052267166 2.60867397595812
1.29499308351312 7.93611913322488 4.36744409566325
4.60411420638061 5.63613866034227 7.77348475163623
2.20099588443573 5.76606970104652 13.1622348872381
3.90725463562717 8.04668327044659 9.45128697323493
1.57820083356619 8.07259734747712 11.3496638737586
9.61144395097924 0.727251097645634 0.989664921850547
7.28886192160952 0.775194248635262 6.32473097217646
8.94386079302679 3.20880724096708 2.74346831302899
6.55721284000878 3.20251932031105 4.60047420997701
9.88742192168146 0.970317501379019 7.91323053914854
7.46233634294920 0.902570254135502 13.0789605935791
9.30648555944531 3.35913535735375 9.70577492908575
6.87149739334547 3.32663884866888 11.2128044942319
9.50649194377715 5.51079692182729 1.04942608860666
7.13720007904351 5.84068225134598 6.11759396952011
8.74885179837148 8.03081979688011 2.47779398191136
6.38500341494671 8.23194481534329 4.27987020693658
9.77285219297880 5.83740060897641 7.92235155147934
7.48944508464202 5.85561583753487 12.9490338912747
9.22860756060946 8.38107884429528 9.54646885461490
6.72034173333367 8.21804375441327 11.0662787273521
4.51165267571358 4.54233342289497 2.39022927923007
2.23656849873426 2.25968991232613 5.73551229883860
4.75643887213368 2.20988887790093 1.64480116678377
1.48702554903662 4.47702304029711 4.85571316588794
2.51935931515268 2.77181383447778 3.07672514907654
0.785267685330232 0.240102739064256 0.247190365308380
3.30389050452616 4.72834429427540 0.123773700263971
4.33495271698810 4.85510276424500 9.19391401345451
2.51749021306452 2.37608614399893 12.4996759098435
4.55750882293879 2.35309237857289 8.39076304637763
1.79807136899708 4.81287982922588 11.8583102849939
2.64254357962515 2.95606765271986 9.86482311256381
1.08100234423436 0.413057298923841 7.28390802315687
3.51006904676181 5.18378528484383 6.64176819437423
3.94708417149792 9.55040739339727 2.44857570328528
1.95411097022957 6.95893791951447 5.54381376778440
4.10669952894565 6.96123461220939 1.33937272322729
1.49998203226611 9.57968122832079 4.69265272471693
2.17197389392454 7.49761429892206 2.94582905598794
0.788011518857333 5.02186217330754 0.653748496175371
3.48325448716660 0.136568557615825 6.151581107926057E-002
3.96468985192958 9.66593364217900 9.11335637657054
2.22998883212400 7.30196381983060 12.6584535111576
4.09273348948423 7.15089251378329 8.10792772741799
1.67903515931974 9.59917198491057 11.6731638998789
2.41047857460088 7.68613299040577 10.0270033136216
0.953477143386299 5.21790191106949 7.33678799626139
3.71415177684650 0.374483115919468 6.88667341655427
9.35266004571272 4.75513963423093 2.50421589158468
7.35954675380320 2.37706296768571 5.95651214160935
9.25697644954989 2.29882227217585 1.26645540294364
6.79071733421451 4.76966171241134 4.94624731694014
7.49068700073587 3.03934222298824 3.26273177873735
5.49316935068510 9.71813982842074 0.282576507263499
8.61464941534296 4.99204320626400 -0.126444441978478
9.38715824124334 4.95020894824525 9.22676255486134
7.34577044440686 2.36546588594317 12.4632710441587
9.76127194752301 2.62995867425857 8.19757350295394
7.20986486055400 4.82939883409953 11.7870038528917
7.74837222294874 2.92122202838380 9.94572973715575
6.29341807678918 0.473695847509893 7.50711727754943
8.61208364726205 5.59118704151007 6.77718962685643
9.07925763065606 9.62417908463362 2.07286067425293
7.12326839169859 7.33027230871141 5.49674401099675
9.15404996420201 7.10489600429444 1.19738372920659
6.42772295479300 9.80085113016739 4.71435134155029
7.08114162019176 7.95162497540903 2.80929962749672
5.93049216495027 5.39515400253910 0.298357005434312
8.07809516417070 9.84630825494132 -0.247532300631460
9.23418858565198 10.0039445731577 9.09923999526143
7.46924456383095 7.35785081777596 12.2076831873640
9.72937877952629 7.39770278687475 8.39140587653559
6.81564313896251 9.71741221312979 11.5493253153722
7.61506255859126 7.89287268139885 9.72461936751248
6.10423884914063 5.53710986931027 7.32250836195096
8.30442342890093 10.1858626309475 6.55885030180829
4.91619049032644 2.87507186865518 4.58776155314626
5.08923683900744 2.96620920465874 11.0984182645510
4.54755974486977 7.72593218518143 4.27959561549197
5.01099516800357 7.58580844756803 10.8530401340372
10.1119253016925 2.64347397829336 3.96514939823413
10.2395133142830 3.00140741349238 11.1334006879276
9.81361401403269 7.71095670588513 3.93905237576432
10.1010066534278 7.83440298054827 11.0569405643724
10.1041714841717 1.54353986565495 4.34377847537139
4.43488647115930 3.43861638515778 5.36020272200460
9.97735096854676 1.90513864113661 11.2855779483546
4.76681491854243 3.71808792432127 11.8174822937759
9.71333798656327 6.57599284348368 3.99788524366175
4.13627870886412 8.27968520864391 4.99142762816359
10.0565294960881 6.77467391204850 11.1888417591017
4.40713671598118 8.23776653508145 11.6405388293930
4.70807577049504 1.74656046038680 4.59834501048946
9.43471933928022 3.10671031011324 4.71654104696598
4.78825682433169 1.89520690858119 11.4333859152697
9.85911026974347 3.54740092207190 11.9804304322271
4.43921382166898 6.77119205192522 4.53184790452437
9.23554817930134 8.17342962645112 4.81872432238095
4.97395553820699 6.49899906760706 11.0660233536807
9.78242574676444 8.08164103596339 12.0344658752474
==================================================
Total energy (eV)
--------------------------------------------------
-810.838588996976
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.783762757152002 -3.241633000918979E-002 0.494048632842735
2.97477476882743 2.80044834134452 -0.935635624262817
1.12880419586229 -1.64263939110443 0.765574083985723
-0.681675692090236 -1.78430359597906 -0.127761165103990
-0.382509928975291 0.690738672557961 0.162934800350244
4.054050148804533E-002 1.87901077743170 0.265441561516220
2.33340175274708 0.574861515601238 0.113288914170624
-7.588990504299592E-004 -1.90569679715778 8.059168962199378E-002
-1.23885376251931 -0.129732751753504 -0.198119569788840
2.14127582359915 0.944747371167417 -0.374045938805756
1.69454178494954 0.104394096615756 1.43591946518195
1.61484729172809 -0.724411116405123 -1.60078377956130
-2.92385147333944 0.643363415206493 0.904694765616837
0.851188998590053 -0.952331878623054 0.594133216514103
-4.396907426528675E-002 -0.420035123600223 0.272414644094084
0.406400933656226 -2.21218381501801 -0.519056805106312
0.587228185785144 1.27367008559773 -0.750048645345118
1.06605623064624 2.63273237292143 -0.901586647053833
3.24894364438943 -2.42052766340654 -2.88101672172946
5.34064466271458 4.978940470957566E-002 2.58159208411226
-1.43445828630685 2.02989979889958 -0.905242889199422
-1.71592161480346 -0.371078732357063 0.728986213034304
-0.327854974052313 0.896618348059986 -4.55356208929999
-0.674393472523882 -0.925450252051167 2.08020910629314
0.915332308965423 1.04505554346145 1.74276954574899
1.41733771013243 -0.799431962575551 3.771406485285213E-002
-0.118295661048519 2.04198232911518 -0.168064957043695
-1.73316782690602 -1.67452594467906 0.238942860438189
-2.40747196516145 0.201647279459045 0.142330540575937
-0.459022513965617 3.05726382318618 -0.453789307313913
-2.46461111037138 -0.469359996524068 0.720666210766861
0.177483339518139 -2.36019724906769 -1.00709299196263
0.338753246145232 2.58127461272079 -0.290273654742130
-0.296312233459067 -1.47829812101428 0.252845355308177
-0.779162802855271 -2.06433853794059 -0.329164209071709
0.480429496457272 2.52288472023685 0.599927471886115
-0.126564317060522 6.877896347183370E-002 -0.331716733649341
-0.877781634624639 0.127315725568899 1.78426978262306
-0.377523251811385 0.705671414118428 -1.01988725956395
0.499380333542936 0.300948469113584 -0.718034101897151
-0.330696127274270 1.18978618518619 -1.12506528242483
1.03500512747472 -1.23709390489930 -1.55134008576296
0.588932048702876 0.655453333432233 0.340108992139016
-4.18762179288357 0.386625442372969 2.02564893014113
-1.04183325835847 -0.665969313104947 1.76589129861308
-0.737376880420532 -0.730210711165639 -0.850733487077194
-0.536017790100447 0.242276953550237 -2.34484949373105
-0.903590036496738 0.762600002087695 -0.130056574166742
0.258300742974063 0.729723658210169 0.503083145136895
-0.208319320012459 -2.73184477784546 -1.18388615083798
-2.33403524050861 0.801244913005327 1.19518275890210
1.23038818882363 2.803883279719303E-002 -0.640826312469200
1.04277580978815 -6.098400580670911E-002 1.65822944831110
0.335933515233103 -0.726122453492687 0.405528249011237
3.739224712835776E-002 -0.177024484515631 0.163154441866588
0.637610452066542 0.730118810274145 -0.231205258675420
0.547517861866899 1.25308911482355 -0.932468067595882
0.344656507844947 0.251722739589107 -0.864111505137411
0.415819459481029 -0.289911938039069 0.452935406631845
-0.910985553806514 -0.249424661412674 -0.859577173594892
-0.605813662770771 1.01844803644654 -1.08895876190195
-1.38760156960546 0.784367270241871 -1.93125632294163
-0.468547944381096 0.985429524322123 1.38817660990992
0.257093898037424 1.09173010830568 0.203491472029745
-2.74175976804916 -0.808157330939737 0.155440516886300
0.659352274228315 1.19333348198046 -0.629181084703847
-2.26103753117463 -0.964636541913772 -1.60229555895655
0.321611149436578 -0.451129458798376 0.625383597289210
0.167176366093485 0.938600076628668 0.525312944653906
-0.174980519932743 -1.44879117868253 1.47064907828474
-0.452067335200550 -1.36282168496165 -1.45396074406218
0.309856987024834 0.267514495675048 -1.04449094627757
-1.56137241747288 -0.440355474533132 1.40184970903983
0.211308161723222 0.215092970484838 -0.214012987507039
-0.157953485535480 -1.60914503063709 1.71735641277225
-0.399111085182013 0.862585886806738 -0.567278750768125
-0.188060979625576 -0.237125953165017 0.480372028537009
0.236899256820696 -0.694074823138595 -0.726194888820528
1.60957784159147 -3.789623752477399E-002 0.333353006019809
0.713680619482294 -0.668435534182256 6.275541324352810E-002
-0.279924196428285 -0.504946661720341 -0.642887933472535
0.463181811197684 -1.78887277887783 0.965405534826002
0.564602717683729 -1.93735574256423 2.13014804318766
0.974123185768824 -0.192932348429498 -1.40746262993300
-0.287430010901636 1.08761957512621 -0.245968635814839
0.648984068234037 1.40281600096962 -0.362556505723310
0.478851938357040 0.124210111731465 -2.324656098435070E-003
1.83271969474932 -0.366578418349053 1.17940545262822
-3.75674693493419 -3.12727031652811 -2.83203451134744
-1.512082744973891E-003 -0.903330342598732 0.121634487094505
3.77831512070560 1.17096088826159 -5.16892525558150
-0.919324913527001 1.83825653124451 1.00242417339522
1.340080537750709E-002 -1.99077701168182 2.23628804391387
1.46038421493383 -1.34861031114822 0.795081976769209
-1.78206730326986 -0.694265549210701 1.36455964328360
0.586568575068394 0.682163130602993 -0.121366496688676
-0.371785625821718 1.37182293835358 -1.12276292512440
-0.612545300395153 0.163567432706558 0.661056460230927
0.781185830287862 0.899370472259432 0.114958325370228
-0.615177990058242 -5.685890162974414E-002 0.679109410479758
0.281466847562545 0.964904706938920 0.504351161075822
-2.12857732933832 2.75354175860810 3.07706784749329
-0.143465496155687 -1.26119649801504 -0.821997262928814
1.11467652481268 -1.53652891554316 -0.707236643900028
0.234986219955077 1.15448143788830 0.722796948028652
0.666847970268594 5.401414511271618E-002 0.921581629870960
0.755774278235628 1.70825092029601 -0.265476607601272
-0.652449464583424 0.299003828692001 0.658680123863914
-0.248760515690195 -4.41771121345000 1.25653976676254
0.444617169614019 -0.797307030891105 -0.731127696531776
-0.254764349424983 0.467679115140104 4.760019588582872E-002
-1.35524890692449 1.17252398506237 1.17314995630852
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
28.5471462315173 -12.1725061057059 -10.0503340103409
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.812070112391591 5.04251084506996 -9.89546715277368
**************************************************
Configuration num. 207
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.481731716878095E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1795886140043 0.253234995536913 -4.876165743578353E-002
-0.470106352415608 9.75242261469128 -0.248570413084282
0.343115661923541 0.558657696049898 13.7573151015446
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.59944729873831 0.504447477954337 1.22598650239756
2.26734706960601 0.518582303796588 6.11951575607125
4.12474197748092 3.04788292719643 2.86074928878320
1.49803493475141 2.90229413535075 4.38051273434213
4.74938247034046 0.884835133862181 7.95731365588192
2.39418933676621 0.934553539755302 13.2287609743891
4.16256298300492 3.29514210957611 9.63526626857477
1.75687920966056 3.24309339612217 11.4158617294238
4.38874094350233 5.45555039058129 1.00779356376031
1.88460427830496 5.36731319847779 6.09607640221861
3.72287553959107 7.80293620389799 2.66230128299858
1.22507918462250 7.89968078283681 4.24779950424040
4.43865234948243 5.67066585844337 7.69788844959753
2.28573196335787 5.72450710181754 13.1460106623375
3.81723349012318 8.05616603440724 9.54273749327821
1.60542119642669 8.04012310329533 11.3406083141339
9.58548079944193 0.748998823950927 1.05591380952214
7.35648822991802 0.799711571206851 6.25899724396577
8.86677281874375 3.14788923410610 2.81749133079331
6.73248666481914 3.26645371790675 4.62122819162413
9.89239038732341 0.933006483810170 7.96594603220980
7.41476408470350 0.802892807238051 13.1144581512822
9.32501127541628 3.37957197353403 9.46381422427214
6.95867640288165 3.12517191799441 11.4236376300478
9.33744097204474 5.57727497359733 0.953674090131011
7.06728830408926 5.94009896951941 6.10314371618959
8.70243858827866 8.16444902348678 2.48683723313664
6.43164560069622 8.22152307284161 4.29517830353289
9.72261155775779 5.90561204574916 7.83768671930840
7.34909119480808 5.88185351635955 13.0130361014552
9.10095069806513 8.33516881519279 9.54593158701365
6.68176093935365 8.17540797218036 11.0756112739195
4.37105585343570 4.62645011165661 2.39719167658216
2.17806647486511 2.09972270159734 5.69737477671298
4.69705067104920 2.09617026336617 1.61427718983204
1.49391992116522 4.45927187538164 4.78829024467416
2.55141848252891 2.70811050232018 3.03239823436877
0.936871813738887 0.490625488457260 0.605515596051850
3.33158578080214 4.72974900915288 5.035491255874890E-002
4.26123078404294 4.80511694106043 9.10791785437775
2.38922190169961 2.40631105577246 12.6137648130608
4.49866635828345 2.41443118245983 8.27929500279026
1.83237961679123 4.78666595372590 11.9866091301751
2.50093568195404 3.00206188520461 10.0546864739463
0.713873630220246 10.0631074571401 7.10734137911993
3.37713332406536 5.23786466045420 6.64708949318878
3.85340799312968 9.38221983373787 2.27894003745982
1.69350091995886 6.99163476861638 5.61829268432827
4.26051741793347 7.05991517348410 1.26640058089626
1.63834253556118 9.42037641738037 4.60107478836448
2.12122260757102 7.40465281921415 2.92071276549049
0.809000272931496 5.09017932582948 0.586919515641974
3.05498896889671 9.78368716390521 -0.128566319812228
3.99994438018477 9.62875041760625 9.09113394747592
2.38913475311081 7.20411084927219 12.5865144577271
4.11045542949590 7.21446288894612 8.19495834801028
1.88550829688244 9.59608920002586 11.7999930662247
2.28908503116788 7.60425110635234 9.98196541850658
0.973390434225548 5.10507844968633 7.36650633071185
3.27637436832091 10.0513759567305 6.52156893550826
9.18451976771373 4.74122298822542 2.36704750706793
7.45387639687394 2.38169826238724 5.84398042465567
9.15152033762578 2.31183301479858 1.41523694283537
6.86112125237596 4.85574099916776 4.93840048281926
7.34135016245022 2.84148407561317 3.23997899231315
5.49284788451131 9.83184180819360 0.290720914197424
8.80949849720090 5.47734672643849 13.4945764523426
9.30848920605393 5.00650647795097 9.14432770649821
7.41335131098485 2.39435183169348 12.8311653135293
9.90822920022124 2.47808200964459 8.28161339064509
7.08369353406508 4.79799788170928 11.7124484110711
7.71594451380503 2.92511306076979 9.94652730554237
6.26161767305338 0.646322251508857 7.41631653775845
8.59463863557595 5.72433294081653 6.69070485293366
9.02927197685605 9.68055039736920 2.19133246733568
7.27327680930542 7.47739824956506 5.50946578986497
8.88332952767988 7.13767121763697 1.17407173256019
6.54937264793034 9.75866873958709 4.67499109005519
7.15775453795844 7.93876917942589 2.83845570410012
5.85312842683708 5.49098692780608 0.316170347702402
8.05761941583271 9.72365263728068 -0.240043972582770
9.12894639419311 9.98950977843846 9.15656606888957
7.45328580042991 7.45633582143407 12.3442820193967
9.79461755563796 7.46870390709881 8.34811910336007
6.65370947283337 9.72544614494735 11.5141776594131
7.48368160880577 7.97930707139876 9.67041694073025
5.95066783901656 5.89662209553908 7.23426427921386
8.31598567072237 10.0192859779928 6.68882652743194
5.04994999218796 2.68602659858102 4.55648169034123
5.17412330582349 2.68349393803254 11.2068401198881
4.69350235142829 7.45933631723946 4.28341588971453
4.91339942783766 7.80775869035281 11.0614883923555
9.94624144730238 2.59740030482876 4.23776768546777
10.2359736187404 3.05036740337457 11.1109344821835
9.66903694399674 7.59524363473411 3.95245132599714
10.0226441662425 8.02226738839832 11.1170759066346
9.64269872082568 1.53001387300324 4.44973755456501
4.39791704564049 2.86888714257468 5.40320371471035
9.92417427435872 2.08923191889034 11.2310620433430
4.74819262149399 3.20392642660494 12.0229124167179
9.65410007285712 6.48800677586282 3.93597182777236
4.13158359187588 7.89014364814351 5.06990881675973
9.94865914974011 7.02632363548069 11.4373050326458
4.38470727051492 8.26670031216292 11.8595668707022
5.38373879476867 1.60862552881683 4.50440422266016
9.42986279400444 3.21266410127390 5.15540135158653
4.91342482264532 1.60300706522947 11.3690399748305
9.40621864655411 3.65542965955207 11.7044731355687
4.71783754612147 6.33723287216312 4.47111588164030
9.14128836333800 8.28860972409571 4.61072096346182
4.84892052182494 6.72116504877296 11.2753403251868
9.42437412763768 8.49447638258784 11.9017515820121
==================================================
Total energy (eV)
--------------------------------------------------
-810.603950917208
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.123761275627301 0.697745914518631 -0.542411041251769
0.396451919477715 3.06494121051686 4.39403701661178
1.42846361339187 -0.462189858507641 0.596787803110714
1.92221539301039 -1.81071380022880 -0.126556289044867
-0.857788532815758 -3.90944002264190 0.559621503833681
2.23768267081749 -0.394047007473757 3.322032186264313E-003
-1.03259704703790 -1.83687443855743 1.65414451275139
-1.05066084008155 1.37615324137179 1.23731100751254
1.06084520986985 0.463846137860160 0.268292482104388
-0.616998017537466 2.98866896022016 -2.15856779467527
-4.877653988462553E-002 -0.394829575176265 7.934704661092576E-002
0.627994243615791 -3.58711537406368 0.115847363471318
3.535519904606147E-002 2.30192899363813 3.76057040634691
-1.84334850221079 0.458114192358249 2.22230360952439
0.910709291787287 0.512975776712856 -0.283027901933041
0.203368545292399 0.625618124573841 2.61744563314537
-1.41445902190713 1.04160779832214 -0.850576960650073
1.49589045482007 1.23509065258289 1.78338433078640
2.04439701556765 0.441653343535038 -1.92184673719193
-1.59163833318784 -4.533764863263595E-002 2.98708558932323
0.967924191651272 -2.75619170241134 -1.05097186768799
-0.447495031350914 0.321689839247582 1.38071752847695
-1.30712562480823 0.956073630026972 3.01807380732457
-0.563980302077592 1.73385860933081 -0.676646333079106
3.02468353980813 -0.366409714547128 6.277955758046826E-002
2.75976640204507 1.55165135086820 -0.162602311716019
1.11320493521714 -3.21447329188508 -0.493224564508047
-0.931754527411435 -2.95817720853050 -0.489795764196358
-0.872937274617948 0.551552782393215 0.759127494694900
-0.627813884878445 0.707372742151149 -4.15605960922865
0.239374842859058 0.885854162844495 -0.335370630394793
-0.467805964598056 -0.614923509441897 0.657676867157873
0.106481562571230 -0.666490514720127 0.724440802555539
-0.423523637832790 0.504553708182988 -1.02469730983266
-0.560156619395889 0.115063423489066 0.475011261499743
0.486272684974588 1.09177892426978 0.701107351282431
-2.19767761863860 0.194573372558633 1.47765725688747
-1.01510202317900 -0.902637413321774 0.473380150695532
0.577584438011812 -0.235505778983277 -0.317775825713883
0.718207400833130 0.805745178142582 -0.718971214452835
0.887362950456284 -0.132535203636684 0.475029231240209
-0.225211371384797 0.812794551425063 0.577347186952661
-0.280711570477060 -1.56660752987984 -2.37920704425080
3.11967253578431 0.361481081830917 -2.40299339798504
-0.325250511024476 -0.157673467428285 -0.375489483563741
0.234170217341061 -1.40664670266712 -1.82119749858387
-4.018641634700151E-002 -0.218414101452668 1.63280277252519
0.146837212546164 -0.891366614716823 -0.472346114999255
-1.12731173645724 -0.155846010611294 1.33564150779279
-0.901034673757676 -1.56541511726407 -2.56569391156956
0.421458585443233 0.694723193125127 0.484365918782091
-1.99877787013339 0.608073335953316 0.425415705913699
-1.43893537488189 0.833853148986854 -0.211915907908487
0.174364073352842 1.62010679869912 -1.40069550145017
-0.749979413298745 1.76791893442898 -1.17827788771474
4.836600126656912E-002 -0.792686104179149 -0.393598782035356
-0.786100028557949 -0.216833082695318 -0.681538075152382
1.01878804062789 0.408435412581072 -1.35835315737424
-0.854510620364358 -0.262446517436766 0.687654548454661
0.501753958641192 0.315885621726590 0.364041777013197
-0.709294401892623 -0.801313196888180 0.395756703087344
0.205221250543298 0.371480093355304 -1.380976203123312E-002
0.214855705839738 -1.02443114775175 5.594777568297454E-003
0.138398871511187 2.786534364201890E-003 -0.339968196413488
0.751331669708117 0.133222601106953 -1.97883984354180
1.72112731135992 -0.707324447108557 -0.658061147289526
0.838701531988735 1.418978299812805E-002 1.08645032710600
0.134526078085286 -0.974054170945302 -0.243265173441663
0.295556699596760 0.941308334360667 -1.55899635794200
-0.469895861968627 1.59718513818913 -1.07036703434832
-0.232619248918170 8.981049632655672E-002 1.39915598992355
1.44590936449828 0.150357337990542 -2.719733957311606E-002
-0.677645728260112 -0.182124805509367 0.535341950866466
-0.394567734116735 -0.509108001145852 6.712881106706139E-002
0.440853138605032 1.12698499656922 5.655627854133143E-002
-1.12990148920130 -0.916463362013964 -1.072067452469309E-002
0.667940651895988 -0.160274672394660 0.118567124782572
-0.278962940322194 0.849322732954325 -0.810851095153437
-1.84896518883749 0.422712703442229 0.982217936403344
-5.061400723242576E-002 -1.27423071326476 0.568778369125751
1.80110322818634 0.394767748689758 0.693339303052689
0.624234780167830 -1.70607863995504 0.492142842077979
-0.312280640168117 -1.84196872109735 3.257417996087233E-002
-0.177079077993216 -0.538928894757133 -0.491046930879824
0.708520075434476 1.73932556817189 0.401383779261811
0.538607280543329 -0.131307563104279 6.485372510386458E-002
0.239217328695232 -1.13934486549825 -0.150958635347027
-0.655333345849538 1.27617648097380 -0.772090299032629
-0.871280556111538 -0.436105930197707 -2.19207015855795
-0.351120663917706 -0.153055868527169 -2.38929892439243
0.941053642006935 -0.677467948437198 -2.05253052367069
-0.412741964166910 -2.07086702695187 -1.97930795242599
-2.06262598198460 1.07872324086648 1.14126697365672
-3.15410654230745 3.97903177958488 -0.797665145172223
0.898273127043072 1.64488786712998 -1.69747016924692
-0.915025810043361 1.33397865009421 -5.248287150049941E-002
0.725860975554519 0.839637278292659 -0.272512992821454
-0.101801917267950 -5.993939035741847E-002 0.264833122597081
-0.430241303180413 -3.33425854180268 0.620766001014897
-0.836036881595123 0.765247767100960 1.29869131203877
-0.425119839854332 0.488438200356020 0.909209144019932
-0.808565328666221 0.657229236704858 1.16058789367083
-0.499966397075544 -2.21265377008569 -2.347899805371831E-002
-0.235730942008288 0.770713080171161 1.11654396200738
-1.08161712915953 0.374158091993835 3.156362162218868E-003
1.34527917474296 -1.26781736963356 -1.71574713242195
0.318489060893246 0.660209850833576 -0.363059744584859
2.04825176583064 -0.732779213268650 -0.337125164466588
0.125167309952854 1.10264530781483 -0.371302473466151
-0.281806457144986 -0.969207034006087 1.25718920841914
-0.214096282032444 1.626181338088396E-003 -9.079386434381190E-002
0.244223180481184 0.511680934378630 0.310021488131323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.99715035971467 -15.7203332995636 -21.9277577197804
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.236885102593835 13.6678308470490 -6.02408187345439
**************************************************
Configuration num. 208
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.468582391865225E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1779735546956 0.149429377695721 -7.562284108057481E-003
-0.472292244808257 9.75103889367577 -0.332367360466060
0.342111759806019 0.557023152057108 13.7170633751022
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64917799166973 0.360119948410181 1.25021496904722
2.17077243468544 0.454968413438297 6.22420433863085
4.06713626834769 2.90736867614605 2.95430570542424
1.39305435370850 2.87524711173494 4.53319062271596
4.59876922272291 0.681296969083773 7.90500323444465
2.48900903432653 0.881087270514397 13.0835381862089
3.94517864902507 3.20914593507951 9.50355659789803
1.55987953703821 3.21460163961417 11.4655148747090
4.51464672673074 5.28894622244712 0.975811688181413
1.99999016973890 5.52192467559924 5.97392566303084
3.70383427313592 7.58440119157550 2.71917439555348
1.11112424813876 7.80908426764709 4.16757470295429
4.58518311628534 5.60333699445347 7.62874698372137
2.25757422388848 5.69259487867634 13.1085757065394
3.87178694475555 7.98643168081678 9.46000371237347
1.51420228686750 8.10472971551149 11.2252881225812
9.63922031734731 0.615131283431403 1.07072167427179
7.32997919228201 0.714435440058911 6.27199429947034
8.82558594492264 3.06742186958648 2.65221728785785
6.61079106450916 3.01722817744711 4.50147043514162
9.86510274090911 0.754167013983033 7.98033932312866
7.54310669659523 0.878522223824387 13.0825230617532
9.22251785244098 3.22386980284881 9.54544457207519
6.63448506008732 3.21293766186706 11.2660774204632
9.52909582456041 5.43299226327480 0.870985532123334
7.17521259866276 5.58887872352529 6.02024791049563
8.62056465448164 7.99379517268578 2.53207681009953
6.32612879409447 7.95499768044561 4.36431755490096
9.70261062488300 5.71006313592685 7.81137940726454
7.35300082459668 5.89255340527250 12.8801454250994
8.98072169577072 8.13603854466606 9.49165639146809
6.61561468150961 8.16064784482296 11.1244378806031
4.51606659814081 4.38597856826808 2.42029589387222
1.86449581149061 1.98281144029978 5.82022026996313
4.65637131620025 1.88772414980631 1.68828625937644
1.62364628524966 4.49408330193760 4.73712065544102
2.41490746120631 2.81503290293995 3.13971569962149
0.937938942099792 0.160302127302882 0.536577892890535
3.76876587504481 5.37819533436472 13.5314439099836
4.27176487603492 4.72925939858231 9.03047316578306
2.31223835971074 2.45991652391719 12.6677070665103
4.34846343208265 2.23340223412232 8.27519439301927
1.79981371794886 4.80825351361305 11.7207852524024
2.38964398314402 2.77067865370839 10.0030379701175
0.731166828067011 10.0017499879583 7.07065490382750
3.66833001017281 5.33281344330230 6.37441319319696
3.82374526123797 9.20918443760244 2.21911877817906
1.61678058700945 7.00851002855982 5.56013678020577
4.22313227117699 6.78147648140395 1.33059939627308
1.62207281118211 9.36015324782292 4.53572093504955
2.11241298543484 7.26566776817133 2.93155718026413
0.952380848788837 4.90163333765716 0.649151236682322
3.17277913269004 9.69052975404193 -0.278025350916466
4.07185931012035 9.46581765871267 8.91155642990821
1.93126808324930 7.34311910197631 12.6609857872299
4.30873476007790 7.06450346618107 8.19844130812925
1.84252563348382 9.70397557798511 11.4825913591229
2.31070761483553 7.74217923840953 9.86832995644238
1.12196835452150 5.30159746631240 7.30761408685465
3.71180245750504 0.372821574124838 6.55383833332711
8.94195822403859 4.58446073276464 2.06288988361933
7.37649242114862 2.19017989945345 5.70000629706446
9.32695391520532 2.25087700770165 1.38217494218146
6.90305334703458 4.56917665204714 4.83415324262574
7.14936669705251 2.86269210358189 2.95348678059293
6.22111694563805 0.141302673510779 0.578474857775317
8.92557617049058 5.70675555985328 13.1911399993022
9.60661149947020 4.72772084011714 9.09459441573806
7.36481379452694 2.50485031753925 12.7173479703582
9.64730462916101 2.32894306137930 8.12678148589485
6.93727306284879 4.86610917134438 11.6217623604296
7.58891558828826 2.97678929500968 9.93066352017897
6.18762419451135 0.524820490668322 7.43884979709476
8.70213771761848 5.37335179415810 6.50873433786916
9.01347703610303 9.53068431580614 2.13001614584926
7.01117849698217 7.09656462316027 5.49011398950929
9.15971463958167 6.94971325010239 1.35247762109248
6.53363762489121 9.53341595232512 4.66774452264785
7.08550472781229 7.84287985105941 2.90209630187172
6.00061168131648 5.06156793497797 0.391415054286874
8.57701124167853 10.1552056696405 13.2550357410109
9.36209726061801 9.74157985492307 9.15783146729174
7.25194768249649 7.46020792781514 12.4343230930323
9.20194322329693 7.17372980360807 8.20446004674113
6.73866884991635 9.75874959676986 11.4412171372810
7.40664641548395 7.97209235677819 9.64867901907076
6.18231325254633 5.54417021406427 7.39172530800056
8.26650902623866 10.0458539465969 6.69236444116690
4.82566192582781 2.59394182254307 4.64363837510084
4.86138644789230 2.74810392822376 10.9860899961881
4.63671146581012 7.23920410420718 4.15077809208691
4.77911295796757 7.70225115267978 10.9794907659340
9.81576496060817 2.50557743026872 4.16485038528652
10.1346231159247 2.78245397883501 11.0926113845898
9.46988439506523 7.64269087333857 4.11990051340143
9.83610660494313 7.98548311769988 11.0994119212812
9.62218171551142 1.36537650134388 4.19441863734384
4.05451586003473 3.16319388321018 5.21295643927140
10.3431403258388 1.75138901762257 10.7949479931485
4.39946645298100 3.26834806934362 11.6870220698002
9.72003454172039 6.46669787229748 4.25787337664105
4.07253034453677 7.46940607142842 5.02811210949790
9.51132013197469 7.13647674860340 11.7375993162363
4.21863147861221 8.44269253032850 11.6214410551308
4.76603435000759 1.60757886674072 4.98365200201742
9.37547679125303 2.84932056599244 5.09691288293622
4.71152495822973 1.71715456251928 11.1369591855317
9.31861941171294 2.88927349700694 11.9158621680406
4.93006177567076 6.19778039880618 4.04298960409930
9.07528335485036 7.96211863814349 5.05227876067415
4.42389079515203 6.79628521637472 11.3774756350878
9.31219796761488 8.66922717221579 11.7630177719440
==================================================
Total energy (eV)
--------------------------------------------------
-809.740063300076
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.13156602888041 -0.873475118737935 -0.567416034603988
0.491470704391692 1.16815358889369 -2.36258055395014
-0.355053332370352 -1.58703465023696 -1.13775386385233
1.20927865581239 -0.440686830829911 -2.37919104035266
2.08794273022927 -0.387551393691246 8.168156484779733E-003
9.727581847068309E-002 0.679771285001773 3.10944828824134
-1.25653961491625 -0.469006666681161 0.153983131511659
2.24087636995768 0.508704355363888 -2.62012632304283
0.495287894777444 -2.95871751250652 0.807165492752831
0.998151595564867 -0.991717042589950 0.391467681086749
-0.717050742404566 2.28087083472373 -3.52389472648803
1.51882650172728 0.451389111036868 0.730926365371779
0.659736688150637 -0.153794253993163 3.26248993644824
-1.32127240895232 1.94773426446738 -2.94489043375469
0.258711323158079 -1.22820320670206 -0.689672200152145
-1.71296147449277 -0.388799792497960 1.35066910294428
-0.454272990825985 -0.218797639663140 -0.979536919723765
-0.576277370576601 -1.09212757364122 2.29381651249321
-1.25988117161092 0.549525483199117 1.15572619785750
-0.991652603796113 -8.458516816075203E-002 0.164494938126098
2.52049419389283 -0.772145171267279 2.79782342985224
0.530119375050614 1.26290855170136 -0.182068962167308
-0.549016005524670 -0.767525585444005 -0.485686446416642
2.15384537279669 1.13871697108244 1.41325338126118
-0.760492911928095 0.808990878424988 -1.47528705602503
-0.128766326850390 0.423322938084670 2.61139988601330
1.65415370197317 -0.857629427830505 -0.329923843939297
-0.886826438625799 0.615940904189827 -2.42900902403526
0.852678714795380 -1.28802735089051 -1.61611030870334
-0.582123471247231 -1.16551868529785 -1.38203046779995
1.22739713820364 1.61021403449138 0.474962669836210
-1.49608981284666 0.191139054224055 -1.54148320267506
-0.583065686275581 1.00994020414002 -1.33943274786264
-7.662261274767235E-002 2.14004475564727 -1.10839125090154
-1.29690639170589 1.93902120587130 1.53901139258337
-0.197553243712653 0.558477410322785 1.62900881945993
-0.107574975868043 -0.924125591647947 0.779044125399242
1.86654743601441 0.150488014796120 -0.907079800378611
0.777923285460073 -0.186395534677109 0.402867987601893
-0.383139421310034 -0.333605352321021 -0.906639204039567
0.799292572186489 -0.892629970269960 0.942532882946505
-0.212973204900553 -0.324406029799156 -0.473770135041513
0.547129099818670 1.15387458901686 1.75252341056828
0.307868189186475 1.45494509165936 0.450160919889607
-2.58349748028627 -1.20302193032241 2.52181710612108
-2.68354692446343 -0.589390161605949 -1.80173073815923
0.346310471985740 -1.38693187269632 0.609562751141197
0.272156560510715 1.07080786901020 -1.08743099723881
-0.715612971520611 2.10971156733359 1.55932174968346
-1.27346154250095 -1.51208263774848 -1.20871479062350
-1.27066240476926 0.299532713321353 0.617500881365571
-1.85849021550202 6.228776277703146E-002 0.652556051580321
-2.10009124548670 0.787534678011959 -1.30334820932410
-0.544419403899378 2.44722142674500 -1.31317050888638
1.11440697966679 -1.93788463060051 -0.381336940478252
-0.596459250194267 1.22708727729731 -0.165619603910914
-0.136487486282639 -0.498492468652982 -0.661770319447455
-0.557877080078577 -0.533503444360772 -0.335920016763840
-1.62670485261404 -7.137210476152347E-002 1.01056302539714
2.07221645638080 -0.792697107955177 2.08640262118481
-0.158374216004437 -0.965630854200189 1.89447809608328
0.329240860401102 1.10594445162867 -0.441385994151770
0.604284825148534 -3.40194214682955 -1.83720999041510
-0.275573318386694 0.633116837077997 -0.148602244533639
1.77081118872367 -0.529171977798596 0.591253563805471
-2.93873282055279 -0.823287496746279 2.45673650713174
1.79693286750083 -0.332463799234607 1.78011710043509
-0.673417235293596 0.618771620614431 -0.149236238797958
-0.528734007556998 -0.131068925161959 -2.22933483942929
-0.431916188797326 1.88604320948593 2.28113829969510
-0.385873281316803 -0.306758530032219 0.485127651736799
0.898233666779621 -3.381744958616770E-002 -0.445226962843409
-0.318541147796132 0.189963287794056 -0.480772484926256
1.06894579185786 -0.455273504644786 0.912024210408028
-0.398573021184621 0.133429814954963 -9.502070758919443E-002
0.729262287813245 -0.274546358786580 1.03054457079500
0.159398809297540 0.951043022665513 0.146330505076775
-0.177213640675550 -4.049318194651696E-002 0.179791983228932
-1.66948499627097 -0.569212943002506 -0.293638501648700
0.206269735875141 5.024577778282924E-002 0.102295297018064
-5.590073878145942E-002 1.95730166506086 0.945446424111339
-0.245857904355513 -2.055741132426716E-002 -2.00589688294644
-0.102727126572146 -0.674872690186232 -2.342552375477017E-002
1.36690618439576 0.487130831780444 -0.160154417323741
-0.264466920256756 9.826076098533289E-002 -0.552836323827740
-2.58949189821310 -0.280346270787769 1.92315851409333
0.982217001447943 -1.02506696863716 -2.04982891063501
-2.31614893399580 -1.27229661431683 -2.69475628481478
-0.370567440847686 1.96929388641322 -1.76371649525958
3.94193270051064 -0.373116664659612 -2.39922567038116
1.87130687454536 0.500493875036121 0.403067588821805
1.04902156028917 2.31868474204625 0.433256577965828
-5.831590699997588E-002 -0.436411481963612 -0.546021826150452
-2.94452782037586 -2.093857615465375E-002 0.309993237791010
3.09319844420621 -2.82413498454277 -1.24574150670361
0.649602875440206 -1.07052691846533 0.209383767639063
0.699463647225342 1.44521892590862 -0.163720089631498
1.14847903384817 0.123019043233659 0.327135705319599
-0.183998632773829 -0.787222952674921 0.647419317045190
-2.31850079149163 2.29041392896724 3.85163735775989
-1.22771170927511 1.97457768608823 -0.410864739124301
-0.515137808218701 -0.176224457116965 0.881363922405246
0.739985852336961 -0.496015964497982 -0.866487608254495
0.738319265144068 -0.169623409300937 -2.730508290591313E-002
-0.354380797711499 -1.90876911006907 0.212393760603378
-0.461790082177550 0.314706813473935 0.330679249627133
-0.162516999275241 -1.59438011860725 0.298199711787784
1.40986387426110 -0.471446205899058 -1.00317848357880
-0.289617803297804 -0.682054737974442 0.413398696124079
-0.467334571975084 0.515155988566941 0.892459718184036
7.953849225130356E-002 -1.76951126769712 0.537903856737785
0.186711796294449 1.23208917220323 -5.557565242781091E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.6609776059771 3.91219711995628 -33.0978199606091
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.56495943558575 6.24498116408891 8.71396929250834
**************************************************
Configuration num. 209
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.468582391865225E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1912339202310 0.155513106725055 8.722546500479154E-003
-0.472713698515708 9.75306376546035 -0.344471205214910
0.342350832176532 0.557412407443909 13.7266490463443
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.62568393216957 0.355641762835470 1.23682379560871
2.11495496998209 0.482323736579932 6.19493958125189
3.99390952290700 2.89080711305415 2.79171643028105
1.39660772165507 2.85136894177108 4.45326988381528
4.65519908694543 0.676431138705139 7.91857913149719
2.45413908692729 0.858094632445512 13.1968296630203
3.93887222425611 3.12093396815475 9.49649738695026
1.68529935440392 3.17809797167292 11.4547904309215
4.57193839585487 5.22956649350945 1.09565003768906
2.06892856463227 5.54878046472856 5.97771776676368
3.69576136565227 7.73908709409731 2.63598594726170
1.19726525654001 7.79515233363404 4.17075797076651
4.58017262948467 5.55477867212953 7.74389029724445
2.24777505067245 5.64368916422868 13.0191964873795
3.95407896465713 8.00939737910712 9.42110260512029
1.47108232602710 8.03890102667564 11.1730187319360
9.68234420675163 0.527145710279893 1.08510185396422
7.30119032391563 0.660966283895674 6.31356723089762
8.81441423378009 2.99135369052015 2.77022777441743
6.54088829829224 2.95086492091749 4.64693964924160
9.78294579694729 0.708691420734763 8.04555450181618
7.51630558356286 0.979749187254492 13.1609542862411
9.17870465544651 3.19807334768650 9.73333615445027
6.68698926367020 3.27286743814097 11.3025324117876
9.47281940257039 5.40800570179570 0.999343209896868
7.15055878188506 5.62278602068244 6.17220991769238
8.63540567776576 7.95527899485662 2.56757605630662
6.31260536287790 7.96274232081141 4.37980014672242
9.71280680965553 5.65960956000931 7.81555513216457
7.35890732906766 5.90938343751013 12.8832998801880
8.99954328408289 8.13345269483261 9.51922339353922
6.48960103299479 8.25384196391389 11.0661273215405
4.59548381676707 4.33341843826608 2.39219453220639
1.79964618122327 2.02192032437302 5.79002567605642
4.52112703606684 1.86696131961608 1.65729607002048
1.56723484530039 4.43938508265232 4.94851537599313
2.42040235853986 2.72753666165934 3.15354321098935
0.977429070535890 9.084816142498725E-002 0.514578510080334
3.80645892043751 5.30134077929648 13.5349922685891
4.33453475784233 4.64887689727640 8.99228587914306
2.28877950089667 2.47325212797112 12.7656637583331
4.31624032953047 2.23422752755118 8.21915873383498
1.69231855785462 4.81390592610000 11.7591700612538
2.51536545910305 2.91783015309584 10.1320908882309
0.619621073759555 9.97893620220776 7.08299719409961
3.64498293816279 5.40228680626733 6.28807591359444
3.74539920517960 9.27262408825029 2.25641090647572
1.69234989321683 7.14223710319256 5.47929018194397
4.16672127782204 6.77647504940884 1.41309750085422
1.55342574529805 9.41121585671145 4.44310152066520
2.12470532767568 7.26322799610547 2.94670773202950
0.864404466324642 4.95073243209861 0.597959613549541
3.52032753035808 7.825916229561360E-002 7.756717866265621E-002
3.89401807809810 9.54137334518195 8.87083524057056
1.95442915948145 7.25458987900538 12.5733185679927
4.22145818834143 7.12616354020682 8.13897036068831
1.76990070287206 9.68656684586361 11.5085464394067
2.29910643666100 7.68585067214143 9.79537690770216
1.07885844769580 5.34797988817970 7.29140573262847
3.20753575156876 9.97571576785355 6.35162804923448
8.97612171740313 4.52489152908387 2.26086265687801
7.34620995032543 2.19183968307919 5.76686211959042
9.41883921572516 2.05223751709497 1.38776879329085
6.81702434792843 4.53987058681551 5.00048816183918
7.27480702377287 2.94058581523877 3.20194956415109
6.11547931697893 0.182327585724352 0.650747515515280
8.95258779345705 5.85765921226749 13.3386168645864
9.66352266425882 4.69191177153167 9.09762179150349
7.24872700009771 2.44377142873357 12.5630260345637
9.51494114084258 2.23896295973644 8.47270971835727
6.96090867334363 4.87107678517814 11.6667877769687
7.60701840709099 3.05703453044622 9.98416356472976
6.15518982181388 0.600069266819680 7.42337609898376
8.80048463319378 5.34258546282171 6.53482111320517
8.88889055016106 9.55020878139103 2.12467163537632
7.08217336783350 7.09928683880235 5.65968662397953
9.06026603545027 7.03378872638583 1.21482320232084
6.45120978411519 9.47829463421520 4.66867549885623
7.02171058807711 7.70353485690800 2.93514437094448
5.99879965529852 5.07300430687327 0.368819807839130
8.56374586655154 10.2273201099710 13.3196289887835
9.26532800746150 9.65665444165434 9.11572083346450
7.16727944203564 7.44122885172063 12.3691480154689
9.27253073600941 7.20529231220411 8.12754085865217
6.73054915858135 9.75892417734992 11.4492957475010
7.28789434438293 7.92139370242599 9.68067422793297
6.17436196247126 5.47350244174470 7.47370378041131
8.18468689310864 9.86195819413413 6.68122004827617
4.80114071209877 2.66982073088537 4.46078267089140
4.96607192906461 2.79015906718382 11.1086886572076
4.68101464903023 7.12601838851233 4.19048734831266
4.78624446883578 7.75811417007652 11.0768133014424
9.88073142372209 2.51236506042514 4.13735202869758
10.1761724492232 2.74136267038224 11.1654036290992
9.57238281805927 7.56834774107400 4.04479314834728
9.79583133491166 7.90739671102321 11.2452321861405
10.0091539694850 1.40262579050758 4.31059532428490
4.51574791488977 3.46622596552276 5.28369243764789
10.2836902746288 1.62443042650330 11.0691769368073
4.57338862750400 3.30983699110184 11.9785174566257
9.61259593563037 6.43638380123012 4.21653705647883
4.09704607743450 7.23129336115348 5.10774217247059
9.79575582335597 6.91904128486353 11.6266008433642
4.35543313986370 8.36203956590400 11.8952251931544
4.47273622685082 1.80179792189215 4.76318845033767
9.49035483503300 2.90256231268980 5.16316789308532
4.88648579922296 1.77736873996893 11.4477240137367
9.63860462259943 2.61187183219080 12.1569009867549
5.13071806938449 6.14106857503075 4.20739678211888
9.30598957440047 8.04006389745940 4.98258563776046
4.66993567149934 6.66843450620247 11.4275421027552
9.48035101207146 8.65729091575970 11.9087300407133
==================================================
Total energy (eV)
--------------------------------------------------
-810.181061768435
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.412335909266929 -0.779329717054905 -0.197739868049684
1.17287211055264 1.802307931402530E-002 0.131376420110808
0.748948038302874 -0.245324997588013 2.23786638581504
1.06159639769369 1.85121141569086 -0.280825364892846
-1.30709087537056 -7.267822926757245E-002 -0.587141705007750
-1.28969898274295 1.17726885061442 -3.30237002855899
2.96020808549424 0.843090539422776 2.06918000465171
-1.80733670851059 1.06874358181935 0.758969770287096
-1.31238647328107 1.15816994379296 -3.55512652542100
-2.54508356689409 1.55016679687167 1.19426146314578
-0.269008182181333 -3.87203805095546 2.22710194134433
-0.983085255138208 1.65006332160510 -2.38268444535249
-0.505643523387271 2.51849541652429 -2.25891112645547
-0.479365690512082 2.40641306281231 1.74073647524669
-3.31017554556846 0.365494589412490 2.09310230760167
6.115655650211332E-002 0.789592997878846 0.900759047314194
0.219697171165997 -0.910120137792229 -0.484867675258915
7.554004283150645E-002 -0.345049422958728 -0.134707378166861
1.49339968042363 -0.943748346961553 -2.25536068929441
-2.603054009503468E-002 2.54714467174595 -1.48369840095661
0.931299186019816 -0.510758069185214 0.549363844956459
0.233958132069626 -2.39287004182311 -1.36942720988143
1.32097134135220 1.80773504071031 -1.24127851487306
0.287323565316857 1.51040516858616 -0.273523348260297
0.389299484291111 1.77239318407091 -1.37814102027339
2.29951286431789 -1.93916317369326 0.403403534681762
-0.484524088388262 -0.189917108850421 -1.66471318857696
-0.281389126893283 -4.29024557355449 0.310714941495977
1.42908487984242 0.478665440678282 -0.318455927032078
0.690603949762992 0.665018293331343 -0.877548999832870
-1.76345604393222 -1.98111873782785 0.438334554084952
1.97936825227133 -2.49021642418960 0.935543014695125
-0.908653929168502 0.171021884371912 0.186661612278798
0.765248049756700 0.104508379353249 -1.838489160010378E-002
-0.498018068726477 1.84402822191188 0.473503797028105
-0.157014823307484 -0.800739744443491 -1.39900667764345
-0.700871911912728 -0.195260431617459 -0.376458208617306
-1.47095181016125 -0.640363272178385 2.03175163739905
-0.358150330067596 0.534789467996091 0.970861442581338
-1.41478752879661 -1.51273129178801 1.38794620417344
0.803712056382064 -1.20981701431351 0.533147647361994
-0.218426531657509 -0.137509029402310 -0.127525026003729
0.522205516656803 -1.03621203930784 -0.352194542404073
-1.09693046224867 -0.295892221672786 -1.78792217058020
-0.695989152523926 -0.139881725481190 -3.805765481427505E-002
1.52166224331534 -0.647777782936173 2.31208123118454
0.885730868031549 1.32757284728373 -1.08554165499196
1.86555735297575 -3.64519062598477 3.51595663397144
0.456255376279270 -0.202693511478468 -0.670289875282705
-0.941575500457722 -0.375416121637323 -1.201373934271802E-003
0.344314279074268 0.709368738870387 -0.798574885754191
-0.431537019887287 -0.172967187156396 0.266928362913434
2.72004728538225 -0.761867292601438 1.00533775792580
0.678020342497592 0.250470530367011 0.776197539054574
1.16549892159782 -0.985857290084255 -0.413336559016669
0.992875544512206 -1.63095167394893 -1.00122510380440
8.405366098295118E-002 -0.439782119298875 0.268723341887702
0.428438935179436 0.128277160589579 0.442747072262567
0.762145806942150 0.353430013499125 -5.531473996504827E-002
-0.972339015465378 0.178316728387309 -0.300114262135114
0.544375260915828 0.518012145406298 -0.260519121391416
1.19639239629100 -1.68924679199089 1.64590044347224
-1.52157214985331 3.04391870329525 1.64250908411262
-0.499688312273208 0.653913033445059 0.717985272911987
-6.557833375952912E-002 -1.53707337220438 -1.15971719401568
0.298626372802153 -0.742614347074115 5.147995701982803E-002
-1.15134655676856 -1.92612611066377 -0.293782126016802
-1.10356783952453 -0.994498819690614 1.32027302592773
1.12241488250773 -0.199928326950400 1.44377080206957
0.308756038958544 -0.668645824457226 -1.33190411783610
9.559181742565620E-002 -4.459424001162636E-002 0.397475128085282
-0.784032022230973 -0.250645078852234 -0.347628941152829
0.574387385599209 -0.414005278800051 0.272292788140209
-2.52261696497820 -0.791762995819584 -0.647285296794635
-0.188894076524091 -1.80434336676099 1.29033683366757
-0.896370077901791 2.78446934972675 -1.94015850054015
0.484571768831446 -9.507874155495578E-002 2.24787573876372
0.418413705561837 3.41093680016274 1.40010147741282
1.20669271486262 0.119520154568897 -0.747023967256606
7.570631757167216E-002 -0.125097279267813 0.869415441653623
-1.87949243845674 1.22432982135327 -0.931124427730875
0.180929807593242 0.823286213069073 -0.366447264776084
-0.260384736744182 -0.279947665527504 -0.396569342398031
0.564839287509997 0.659733774254586 2.10311164730976
0.256940075426149 3.33293517666391 1.87028296964674
1.14177578110775 0.159675544750961 -9.468273792989369E-002
4.073993891574362E-002 -0.536360285589468 -0.548517735010363
5.922475463158464E-002 0.738968058923701 -0.655847429069285
0.691704693986128 4.93738899424142 -0.232729239860857
2.251168450592597E-003 0.879158878924583 -1.46656398214413
-3.685704786087036E-002 2.43173147490958 -0.553697915465035
-1.09901498157242 -1.18715219640856 -0.546181791651630
0.275588980109119 -0.266680943114858 2.42945605935065
-0.341649836773072 -1.71663304059243 1.80648738285912
2.08274884179380 -1.26715168126326 0.166297357231727
1.97804761133509 -8.221592053879524E-002 -3.99646840116910
-0.561249966991820 0.686460447814407 -0.516534469764442
-0.351955307189030 -1.21281748622104 -1.59887802702357
0.325338103705476 0.406278343271463 -0.603161110597745
-0.750203502262822 0.627880751616282 0.162411937707158
-0.381791721889091 1.15990228767537 -0.106194436808662
-3.947329297565955E-002 0.211354578935910 -9.606321252818970E-002
-0.600093479568506 -1.03483331964827 0.505490188453809
-0.351517868944870 2.360732177270247E-002 -0.371234015528969
-1.64932042388486 -4.99252326748104 2.10097088871691
0.125313608123533 -0.466681340371703 -1.45496987409187
-5.358427881225418E-002 -1.16740690677354 -0.196753258412295
0.232508394768042 1.15315902788285 -0.808086873683335
-0.499662927114211 -0.846645610012166 -0.665541971278700
-0.797777447103960 9.824408691166030E-002 0.421573618409183
0.242607218303635 1.26648547387715 -0.712006866174601
-0.879641768924045 0.932856034948771 1.12356112198084
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.48464417512757 6.82084669570868 -21.7017914922678
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.38300968832221 -3.46088070556851 -9.60529514026736
**************************************************
Configuration num. 210
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.468582391865225E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2029587410990 0.170869470011990 3.089791033177625E-002
-0.473238538007511 9.75848857294998 -0.354409964827380
0.343000028094718 0.558469422136577 13.7526787319583
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.66687000442386 0.375510322393957 1.28744800957440
2.05701382697362 0.492653408167431 6.18514249421786
4.07371291778558 2.97739993892219 2.86058039844143
1.47972562842344 2.88104016773517 4.45443882587079
4.49794318325930 0.649392537872911 7.98356500501368
2.40998105633396 0.907152570793071 13.2438172816668
4.00361794153890 3.10422077192167 9.59935967248694
1.66380607846443 3.17351749850514 11.4162278591918
4.47854506645552 5.29030890971801 0.975593489773108
2.06070652310144 5.58579041763292 6.09199200148337
3.73420493916310 7.66605040621791 2.64335443679045
1.24392949897128 7.86210535911645 4.19894103653406
4.48892276076923 5.59256261994695 7.73893770731816
2.20081815858881 5.74546451458708 13.0744726394494
3.78054180038768 7.97301560725269 9.52870653119111
1.50357060167625 8.10646372262802 11.2692806586863
9.63167775925424 0.510659971311393 1.16251123423987
7.33185780321546 0.655371738319704 6.31987365779235
8.87711560137334 2.97677814833694 2.75999055699463
6.57976300687703 3.10095611239711 4.66926494104131
9.80034148161924 0.664897444878299 8.13569160342872
7.45322863335142 1.02366011659804 13.2246034805217
9.21821350014035 3.10440125719827 9.78218907894382
6.79238740670293 3.38113910268352 11.3074371518175
9.41277985771961 5.50695115432597 0.978253752173019
7.23018083452105 5.68543741748450 6.33514006873252
8.57714133509406 7.93625744901011 2.57370278335647
6.36041399289181 7.86263811963275 4.37806581963701
9.77657371044779 5.65372622776339 7.89670785953254
7.27072221478239 5.95868040256906 12.9358712447965
8.90045345184520 8.12090500350448 9.49632530856632
6.50129276298004 8.30468505321999 11.1392633373010
4.53274138254454 4.43949070163073 2.37629096883236
1.95107638182908 1.99339836438365 5.77177971789944
4.31365778670723 2.01582467530637 1.58126485709400
1.67420818010660 4.52383112160908 4.98902087777143
2.38031599198320 2.65950405887004 3.14028693289305
0.548770366963848 9.79628497726800 0.354941053843964
3.36205275734638 4.78875450767296 -9.273853021962492E-002
4.24625886472098 4.59488387549334 8.92268027662156
2.38050045817364 2.51432959727528 12.6602124420425
4.21919778929552 2.20945301065029 8.28850935862967
1.84065523995807 4.76552353865341 11.7898670301294
2.40626101210549 2.92193001866192 9.98453111972552
0.631331209793377 9.88569691749419 7.11734092049654
3.57000600817505 5.25104459224855 6.46255004660726
3.89471940272026 9.24391566409262 2.37209222667459
1.93683073853866 7.11985716585429 5.58136459908704
4.10977408306464 6.87367832702703 1.24099599172746
1.38053252031082 9.43712003082032 4.44921569243889
2.12569380229422 7.28410564622406 2.95838001313781
0.733767833032091 5.03993678791744 0.483516224548431
3.09884292905230 9.79619138057242 -0.296661044238098
3.94550293272247 9.63497640477491 9.04589510237747
2.27019340272473 7.22481125240114 12.4036820722646
4.18888429298151 7.17755006123404 8.19319419512764
1.78816466343290 9.61091917252269 11.6200033199545
2.22087551575421 7.69276002876284 9.86578141470373
1.08265657963543 5.41772516727649 7.37790520231990
3.14320704950116 9.91105463112434 6.26252666482140
9.11266486152788 4.53645156830064 2.26903665208802
7.35665279562286 2.35115819080085 5.93946936526548
9.22377960491652 2.01544179675238 1.51914160970281
6.85576121467603 4.63674122875652 5.03562626472773
7.31162029878926 2.79212559527519 3.22363387712300
5.63993742682919 9.83194278254021 0.420049826295090
8.73124725835372 5.66675954990481 13.5369301718214
9.64116641833860 4.74510786357525 9.27586965541934
7.27510975467742 2.51266490772187 12.5623871048344
9.42165541649939 2.16782573435243 8.45673656880891
7.18337553203841 4.92005901965941 11.6238709072636
7.57977267062612 3.04768675209903 9.89861478697632
6.04183940471135 0.619867402199885 7.41750989862034
8.68990007089472 5.22863468495162 6.85564921989443
8.89290611810714 9.46535700665797 2.11986647768378
7.12768159303114 7.19188620549928 5.72817716193375
8.94355588677506 6.90291692644699 1.34004737927748
6.49848170459253 9.43330505933315 4.64614896986340
7.06256372289913 7.73263250720301 2.92479836005131
5.99515631423623 5.16877445743094 0.404009539572449
8.47665322171381 10.4553360586101 13.3341275977104
9.17887866742420 9.68915547269082 9.23426335605005
7.12591913930273 7.44901372986345 12.3942179219401
9.43854986496903 7.26403600367766 8.25147740013982
6.64911682356002 9.87513373970275 11.5386617069908
7.22936349302717 7.96690291765363 9.79496919073778
6.05076220499672 5.48924922504003 7.45654139522849
8.32025056373993 9.98033727743127 6.54538791735824
4.76698169353565 2.64387227636903 4.52286008797973
4.99963609439121 2.82344253832882 11.0551721765800
4.73403853097165 7.20712664949361 4.06761774123081
4.82679857698682 7.71298875425880 10.9601559136384
9.97260056771311 2.41873227562417 4.13464305431454
10.1081578007517 2.61674212648021 11.4571038310704
9.63058442890646 7.63159716175453 3.97470042800814
9.94977831962092 7.79056090141040 11.0476020766754
0.262182341375472 1.23059530476279 3.95368954431902
4.35787187252049 3.28286495131535 5.22208944706203
10.1344042072510 1.56098583220587 11.3012191161265
4.49924596390833 3.34885189920827 11.9733069269280
9.51899635619675 6.55075866532631 4.36961492123166
4.24246005331238 7.60444546216179 4.93635131950288
9.92059939881139 6.68123406252019 11.1731004917110
4.33267628338228 8.07280815352806 11.8594542817905
4.32851961571052 1.61098941100493 4.82836192854822
9.32683256859920 2.52146944193084 4.95413470969288
5.06064461476352 1.75830276817232 11.3156335278993
9.69884818115614 2.88207025402914 12.4275366079782
4.63094405054072 6.08793095922247 3.90577637837467
9.18136343067344 8.34115590856374 4.74913791253607
4.80797277956944 6.62305455773409 11.1931617602373
9.30224466880371 8.24086358837902 11.8867678631514
==================================================
Total energy (eV)
--------------------------------------------------
-810.986319466563
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-4.13520697456939 0.913230748853315 1.42495144327663
1.28933384789962 -1.48118624984120 1.69648312280512
-2.28048624915353 -1.32970897126426 0.895530219555237
-0.785432672128160 2.42905041451649 1.42324405439010
1.01468460642517 -0.431137199631724 -1.78108915655216
1.22387274558414 0.689985652759094 -0.624628333215000
-0.909805091534833 1.53005664091081 -1.11511773635565
-1.52454694747679 0.923743929493025 -1.17590693682373
-1.625865165641528E-002 0.741405266635148 -3.422829839286862E-002
-1.12326680137239 0.596348325505312 8.472357379236481E-002
-0.925454889805780 -0.322952559035523 -0.558762577868708
-0.458870240567437 -2.48452406990801 0.571615364172430
-0.135012056378682 1.92483661171480 0.584002477329304
0.299704325677415 -0.533104997539196 -0.985228136967307
3.088359581197114E-002 2.27811997037451 -1.23006699336362
-1.31165887337190 -2.30021966638507 -1.23599587594430
0.753342019265321 0.613630663515615 -1.70274377584477
-2.42625795407977 1.53586451840536 0.443353250053175
0.767443196642436 1.01267047383644 0.213286392898582
0.140825727151650 -1.23933454413191 0.329883233161730
1.02715131008264 -1.26166904321869 -1.10280245855125
-1.11830300583011 -0.229430633793335 -0.924914519176134
5.429740113603627E-002 2.83260570090575 -0.121950564999205
-1.19147678952659 -0.167050413972458 -1.78736531050572
-0.197860308015057 -4.53700050384075 -0.616094833936249
-1.76886627972836 -1.55693031146269 -1.51476922689872
2.43648673477360 -0.505306574307184 -1.38364265269892
0.549958238903590 -1.05585812800543 0.465764297080817
0.724616978142480 0.972666431048228 3.66254358338326
2.42052761331968 -0.866557589803251 -2.22115458419031
0.363036135920783 -0.747394829463381 2.22017672949816
-0.787967502458302 -0.222526139333769 1.65860509750199
-0.559668037519582 1.09885071564920 -0.419951551300270
-0.243027321648067 2.55721265054077 -0.649539993045378
1.33305995910415 -2.18854163312874 -0.255849286281084
-0.985319803201872 -2.71344087921387 -2.11277207789037
1.70281357228956 0.771687509780438 -0.717785963751298
-1.32168502204662 0.740472900733491 -0.426982670366501
-0.655743981410827 -0.195662143132918 -0.234941561612711
-0.727853647297922 -0.911381681785400 2.21186558771659
1.01080729593725 -3.68975278582730 2.77459623210479
-0.112961834856737 -0.712599509843333 -0.588955968050645
-0.181285123086274 0.324988128509543 0.419625430270073
-0.107552380848958 -3.450025458424059E-002 0.207877524240576
-0.925913488177766 0.559357026180730 0.123770143510348
1.31348862905314 -0.131216652300155 0.261520325439166
0.385899492025793 2.36487218949189 -2.41913847792240
-1.07730878673113 0.818853157719267 -1.25348086493986
0.266815334773938 -0.487755131079116 0.664110977236087
-0.308702856310013 0.341541483893090 -0.228355731621212
1.02800797028379 0.576038877032834 -0.610572804532044
0.454713808110545 0.406426303927918 -1.131782379175337E-002
0.643343258141060 0.121617576710459 0.904247477849812
-0.546467832711948 -1.67697330907167 0.284245046892667
-0.149374851626297 -0.377228262358807 1.36573578242884
0.248679120647625 -1.58303534363194 -0.804702223096137
-0.133628763120061 3.07599069996443 1.10224506350148
0.173341146763097 0.222248581670295 -0.433040831819838
0.617312742907111 -0.224088853027399 -0.183087683889851
0.120885215260376 0.387781044024898 1.75239820918186
0.103416482237385 -0.560692464904200 0.319128495660191
-3.775650596800518E-002 -2.75884210370736 -0.369430504026469
0.247469964128192 0.453264469800895 -1.31541825510597
0.202655309794260 2.16143950997495 1.06692110465418
2.432955602907414E-003 -5.642518045367450E-002 6.097664511457566E-003
2.46223398202751 0.460271791721505 -1.65145008118726
1.02460354698273 -0.585343186976661 -0.621621914328448
-0.317652860433599 -1.76621598309332 0.247097581419949
0.543742070510047 -1.00518665639570 2.33474966573664
0.987567436169691 1.36069157123167 0.248574555816715
-0.907126349009896 1.07445859056600 1.01675783905529
0.135650673319723 -6.025239169818287E-002 0.785436996347844
1.78250209426400 -0.742421666793321 -0.964808894342702
-1.61222875316988 -0.445015268573946 -1.84900300764560
-0.491040607319044 -1.24292172797976 1.18659155567961
-0.201337759732977 3.621330504863433E-002 -0.867077286668959
-0.527764645367182 4.81819556200444 1.26697565581090
0.208081636791603 2.57831013752020 1.74762413644804
-0.906655636662817 -0.760884890051820 -0.266367916171402
-2.60562146403900 -0.704280854333154 1.58436163747925
0.899192315067338 -0.349863718495995 0.183887749980597
-0.103378257567514 0.822515286203013 -1.34619221843169
7.164335331884002E-002 0.843335019554579 -9.037495424766489E-003
-0.163572079757543 -1.22174397964046 -0.610565112583746
-0.107656194202593 6.979940491535724E-002 0.622624263703197
3.21889829944826 -0.368525284352381 -2.54339096359400
2.06921021073517 3.612920215241604E-002 -0.988999933900354
-0.516989886497852 -8.122246265557738E-002 0.310462965170084
1.19196378487082 -2.55773952845143 -1.17636477640228
0.830606758746245 1.42059112949659 2.46445433518781
-0.406518840100680 -1.26929827321105 -0.197523581911250
-0.618121912971112 -0.820404441367526 0.953720346968605
2.11622919979253 0.295079269451456 -1.48871469939066
0.771264253692863 1.98604514912777 -2.49752516080440
1.03733706577957 -0.784054822885550 2.80341599575132
-1.81926084935294 8.010698142364217E-002 0.828674970993030
-1.50112095144181 0.427768905850135 9.483915129521536E-002
-1.38520062839818 1.81153989768464 1.64514862613774
0.278343008198419 -1.20404846893738 0.242641157196347
0.473480255479689 -0.868607575788362 -1.32877562327779
-0.100811112828409 1.37819491544414 -0.491885398727435
-1.11262509258946 -0.345264696078472 0.854965123370808
-2.050175220302493E-002 0.362625186494894 0.211491164527803
-0.480040444740121 0.474680322938948 0.275040702795308
1.37454787844497 1.25640456894837 -0.432647336786698
-0.497561653697070 -0.386268364104027 1.97636483957337
-0.201734545106828 -0.112368605918425 -8.031814838644866E-002
-0.588038392668007 0.249796192509584 -0.104265259875145
0.453324439302454 0.828159030872399 1.09438623294949
0.320458822854201 -0.888360621993235 -0.304508867852988
0.244039268662747 0.185190961260798 -0.426170385217220
0.899442248964646 -0.696666753027413 -0.701756401073530
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.19384549986198 -10.9528117274514 -19.1097530141280
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.39352428378056 11.1130175545975 -12.2407212105598
**************************************************
Configuration num. 211
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.468582391865225E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2188041101548 0.188960844497659 4.183037131154066E-002
-0.472836276528167 9.74129845178587 -0.369839630506995
0.344053678765972 0.560184966257034 13.7949251400941
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.66782368405125 0.428844489486800 1.29823276686424
2.16950767712219 0.586178796552324 6.22573650138031
3.97789270024706 2.94608000841483 2.85732580120013
1.51215261045967 2.89941755748910 4.54926485553369
4.63409765098001 0.553807686655282 7.92678686920637
2.47539102571122 0.807537719297768 13.2311178024823
4.05464528962744 3.17742571921651 9.52575743668059
1.72026733597156 3.14594744972919 11.3893546048568
4.39164973175729 5.30132691560717 1.00851371336396
2.00641107501206 5.60732714550377 6.08909686061579
3.69116951242357 7.65770984915366 2.70873597201065
1.22558264487429 7.92298967694171 4.11484801426757
4.54432923586806 5.66271381428868 7.72573159532589
2.16236086689147 5.75054757429330 12.9711190367833
3.84632037153712 8.01948229730461 9.51451490630770
1.52969669631681 8.02791854951082 11.2477848859845
9.63273949716833 0.456701335564705 1.07272300876830
7.36937619910900 0.731283742417187 6.41688819525503
9.00490470706505 2.97784546043939 2.69630496399910
6.67113687049476 3.06004031675578 4.66364962847544
9.89975835760828 0.617721529631533 8.04920478503665
7.42318463038306 1.01445245797565 13.2106189869659
9.19470143038726 3.15533642097974 9.63882703315385
6.76152416989380 3.33096495287342 11.3816111366324
9.45865837882300 5.42031095825311 0.933688242903221
7.20371747319157 5.68567331654877 6.26971148500751
8.68477170592847 7.82866698716066 2.59264246374678
6.27795323191114 7.90836710140290 4.41900727938844
9.74946001214844 5.61421700730974 7.95808484381304
7.29257426179224 5.91640060896732 13.0144910576034
9.05550340037941 8.12408649242746 9.56792786578678
6.57244910908077 8.23453982227261 11.1689279750868
3.99523534257408 4.52329982125138 2.36910839930744
1.98209914075305 2.17466374985877 5.93702486539946
4.19218480907296 1.89553991546504 1.57690577747396
1.66745901512520 4.59257017797182 4.85868049829763
2.46363609806347 2.72183866194287 3.27435976674952
0.928784137033993 0.177748498956788 0.477248031737842
3.24032804384692 4.74790257882923 -0.121548891365820
4.26367124786401 4.64211198123994 8.87806835853045
2.47729965015814 2.40286037915059 12.6293706196747
4.23824684211002 2.05146147165705 8.35231542635242
1.82475974234082 4.74006778597674 11.7979700013624
2.49535674097838 3.01873929359507 9.96650381520753
0.693968096724891 9.81695179908615 7.06026663548721
3.54587468091001 5.33343069868390 6.50837179681500
4.06292932889200 9.17273181846646 2.21281304332369
1.89391849269390 7.15486260304346 5.45739962320953
4.21123749454241 6.85195480642106 1.32615315772481
1.35471652714553 9.59914416532546 4.44319639901873
2.05577029718265 7.55178828425180 2.78165823346905
0.684565370306709 5.25750931171117 0.400472852689560
3.16642083835610 9.71344866426236 -0.314079464119749
3.95457178529746 9.63507782027437 9.07454582653780
2.06905151635304 7.37378506270785 12.6777173670208
4.36467467314705 7.17357761565438 8.16796496581757
1.75777417591008 9.58596393317767 11.5668434455584
2.32998247979133 7.76932781869708 9.91902387185629
1.13487549964052 5.43922949657125 7.42121602942243
3.19555419876151 9.88993137767809 6.33438403978831
9.29402549953969 4.54009681379647 2.26576121442298
7.55390752731953 2.20622966298171 5.71045454423026
9.24484816479794 2.04900790252780 1.37821259037917
6.70960922586065 4.59283776542952 5.14620652300859
7.46352716499467 2.95942994363417 3.16437380062438
6.14304700898274 0.202136382565512 0.699001305486732
8.77108368934423 5.51324020044753 13.5406365523091
9.54662814667404 4.66773974513527 9.30293694413182
7.25318688737868 2.61126360129255 12.8445450991469
9.49134106737302 2.17366147620587 8.38306139396668
7.04595729373336 4.95505203615866 11.7891705856716
7.55969503826706 3.04328575836261 10.0103256540936
6.15654348727410 0.478742921941630 7.40315143108627
8.64785265361881 5.23833360286078 6.76754447704214
8.92026193472859 9.44891914017077 2.16288413353666
7.06864600345515 7.22962012721451 5.68592328138013
8.99618619687142 6.96956651843341 1.25993063824198
6.51209255045336 9.51028706669864 4.73469791513296
7.14880431266536 7.54002405519303 3.03518542854310
5.78028222185242 5.19964237392351 0.338765572243036
8.44794054976666 10.4493927142300 13.3024439883210
9.40372686039196 9.58565120834059 9.08365761300513
7.43910182354458 7.54401617938299 12.4341036037360
9.48616146438199 7.17545513833337 8.30472231651767
6.63286472388146 9.89129914512339 11.4550640581127
7.39725754076163 7.93967528353630 9.79143994436820
6.14442854899030 5.53232022109437 7.41577871069029
8.27929446992845 9.93783198128550 6.63124642549551
4.97521763557934 2.49789121134170 4.33893046718145
5.02171991635175 2.83832246062203 10.9646073665217
4.54445006129055 7.26362810820436 4.28059307077891
4.85177245147728 7.58309322572835 10.9705906860642
10.1391841858854 2.51677816075538 4.06873102872127
10.1919572646600 2.71339371698572 11.2145181083040
9.73461599133731 7.43202481299183 4.09687664953906
9.98277965871425 7.58652033342796 11.0748030121506
10.2041333946888 1.51004810934052 3.73712807063941
4.25571978457490 2.80868451509711 5.09804555861013
10.4390619520650 1.81565851611254 11.2605059038191
4.49510551136619 3.17204623388360 11.9967167863799
9.72077842675312 6.24654051918167 4.16922144802339
4.01409916493490 7.72640823560202 5.13413660197679
1.635995805489807E-002 6.31985143274282 10.9843367908377
4.19941473660508 7.91667994076360 11.8489645743410
4.98851153900087 1.33919044498133 4.22246733978996
9.60007785591939 2.49882063641710 5.11816681137945
4.93284271565955 1.73493667670305 11.2291974561885
9.73734113621874 2.75155128432330 12.1700364225336
4.75009140779719 6.17132814140911 4.20573212545573
9.26967500962656 7.86060076495597 5.03544984599028
5.02195608374922 6.49767106783323 11.0681129419492
9.51597244475531 7.73936719156645 12.0085115247133
==================================================
Total energy (eV)
--------------------------------------------------
-811.364840574144
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.977838389809939 -2.76870677538390 -1.25340958961906
-0.309886323553333 -0.667370244056541 0.530873224125427
0.815433818584157 -2.168258419196930E-002 -1.04414114818330
9.976933681397263E-002 2.88409525835469 -0.287619603187086
2.394232017858983E-002 0.849773988919257 2.10572573379027
1.82931417827349 1.68424109103655 -1.07685592435801
-0.801299998858465 -0.644419375249310 -1.15486610704037
-0.721076146008230 0.426489308167161 -0.109299837826717
-3.83579051903454 -0.314010408504919 -0.999242779793200
0.346689421119829 0.858557251980964 -1.86427930702996
0.848208287990394 0.448050314145327 -2.34201373404795
-0.501941406921494 -0.245933345043847 1.83942423546269
1.30675473598387 -0.121149665419774 -0.884553500419112
0.262913334600871 0.915028243777312 3.35182643270320
2.11755001355118 0.790818819717033 -1.59517607910051
-2.44727063452267 -0.201324203803435 1.92028631318373
-1.01491540336253 1.43062147167171 0.837033138565356
-0.464122487489146 -0.876133155234088 -3.02332386080008
0.654985088897419 1.33603690945267 3.322368586814300E-002
0.688357410703718 0.396402675618139 -2.46823594006538
0.402029237979284 0.721644996728036 0.203679027304251
-0.486448139457691 0.534313668886832 -1.06567551327892
-0.434466445680644 -1.63001192954860 2.68043189543915
-0.391080118324626 0.750551029410178 1.46294869504674
-3.08714992943623 0.565881895529037 0.464865924787857
-0.801565374143722 0.389820290702769 -1.94078954638888
0.348151617625303 0.865356276965816 0.500371199443442
1.18851291693736 0.715500256498101 -0.776041510353824
0.474878091292565 0.528292941025502 -0.212938226362833
1.09922349854129 2.18718716489365 0.105448033270898
-0.999441425054139 -2.39090297129941 1.01198583774461
0.387257806984229 0.579773307107419 0.757232232121425
1.21992654029677 -0.973327533949286 0.316775682645245
0.394154425612477 -9.260495051210811E-002 0.364276734830486
0.300674806603962 2.65497931294149 1.28492114068249
-0.682382532493990 -1.54166463432707 0.298097563281824
-0.587281033197890 -0.788836294811474 -6.846806108082860E-002
-0.642666274142024 -0.614824575945866 0.972229231338945
0.509340359625886 0.800766682106110 0.107445773759101
-0.289606238388214 -0.903734890882969 1.72089782630659
-0.151728389075974 -1.73800549931096 0.573916466715608
0.268640658910780 1.43910126412954 -0.555868100612167
-0.403865723807882 0.305119007518859 -0.660947544824560
-0.627594417011620 -7.449082639724702E-002 -2.703708621322368E-002
-0.227297577545879 0.910745942624725 -0.485592041876999
0.393358978423233 -0.100226632219154 -0.470683068430664
-6.516339296195042E-002 1.19724084859122 0.326177181009827
-0.267911628299470 -0.391996682760723 0.145903101855493
-0.779990454922586 1.10951300286291 1.58776634734817
-0.122265367231000 -1.89897106654644 -0.466470265140740
0.369715331368714 1.131378169603664E-002 -0.152805131029490
3.42516311312613 -1.18404092063589 -1.58061459156396
-0.933653023032115 -0.136616954524494 5.603514408335263E-002
0.353806155956980 -1.72782240521599 -0.997628261096043
0.817644209544270 -0.861097380809746 -1.69706840401202
-1.14241882188372 2.01796949455317 1.26509765769368
-0.157718344092146 1.56630880043064 0.438194017992893
-0.264724744219420 -1.26119750963771 -1.66097659912506
-2.17381412596078 -0.764249348502314 0.806002914943807
-0.277887759359299 -0.326996664619286 -0.413082408601909
-4.075983549848384E-002 -0.227273717728067 0.216597292024103
-0.134881746553161 -0.983730202124271 1.75271443414288
0.580375628686935 -0.531971039588417 0.213256067063034
0.210536131941496 0.951070555734230 -0.217819592106042
-1.37846132442583 -0.345885534634490 1.31144007003817
3.159041545182703E-002 -0.165383132471544 0.288456931396005
3.764944362193145E-002 -4.123999618133941E-002 0.515437043379558
0.575127726148566 2.01600469829824 -1.87155308640525
-0.274952855950926 -6.634421037770449E-002 -1.70835106195732
0.686736361307352 4.864047972594132E-003 -0.364014361299682
-1.23519210747886 -1.86903584196650 -1.96617127655196
1.72836214359358 -0.184060933831419 -0.725233021213488
-0.422261911811967 0.188308595624017 1.17752314650949
2.15376120759747 -0.145231730030016 0.897672864594507
0.162701443662701 -0.816190795304803 -0.910263558975464
0.327805720415923 -1.48587411796863 0.473242252592607
0.260338952211858 -6.510899324465312E-002 0.150265267949592
-0.214775538296889 2.550567458714013E-002 -9.957845020772604E-003
-1.18486577378737 0.269463383764680 0.517034152684017
2.80010794049384 -0.714942343507518 -0.952861975234157
1.30206378862584 -1.01159371573680 0.108467286790579
-5.580660124726040E-002 1.35706015555265 0.248112325136466
-1.68539602589084 -1.73986837129835 0.428449781559296
-0.261690446137473 -0.280540718876725 0.129539431365531
-0.157725097008056 -0.425882473718289 0.868047233126617
0.991583082011223 0.306707585879781 -0.331595592558399
-1.45480411329690 -0.314110064251449 1.41053960712787
0.604205167896467 -0.468825519030655 9.959056448196441E-002
-6.821642877838453E-002 -1.52934209188924 -0.582808512987926
0.491400966973317 -0.313411024578364 4.75002390374327
1.15506461030017 0.491584093973909 -0.742495619514770
8.549752977609525E-002 0.560157213929102 1.40768617115236
-2.16436141393544 0.700074411304680 2.22781805288615
-0.766946785492763 7.70800873687400 -1.66134418538612
-0.407393267884102 -0.840201167938103 5.099036482609633E-002
2.15230873740695 0.262454616768617 -1.20038681980936
0.579245301145931 -1.68452636533034 0.320756980420308
0.156087670213795 -0.206576623825858 0.671242957794165
1.95261487530417 -8.94393983355451 -0.522251208399239
0.581974353635277 -5.872898861936464E-002 -2.16196804298804
0.292544254502188 2.18128098666741 -3.043929061661631E-002
-9.378173604080817E-004 -0.880450476876906 -6.016225412544691E-002
-0.494086731625555 -4.648581316926498E-003 -0.214233915730863
0.961528189145462 -0.394893847973794 -0.607487055636476
-9.863504455159504E-002 1.49473428716774 0.514638298155153
0.384111772319129 -0.107679794676678 -1.96333408840042
0.358055882525620 0.703812482836403 -0.775013549148551
-1.19247317168847 0.999249642022182 1.12179116788458
-0.629244719935341 0.238784787643277 0.827489558201342
8.523096827461552E-002 -0.473711442831777 -0.817458707691094
-0.398738162078914 -8.869443650071797E-002 -0.155423007699656
-0.848119639717742 0.339152401102538 1.10145467575508
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.4459366759076 -14.9016872293964 -29.2710666522753
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.44291015854914 6.36481827789320 -21.0170630104185
**************************************************
Configuration num. 212
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.468582391865225E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2236486436320 0.200027106138087 2.968274695992124E-002
-0.472522921800551 9.73601970169758 -0.367513162016724
0.344197014318387 0.560418343856372 13.8006722177669
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.54361765795221 0.379397189144379 1.21133333584235
2.15457323767062 0.537323455983018 6.16899821380700
3.96205890123516 2.91851780379911 2.81801427783650
1.46354987895861 3.00463061221921 4.63575162322213
4.62776743827490 0.581700144599510 7.90099622598249
2.44292041323229 0.855535038312622 13.1717233314997
4.02092677055660 3.18409932091219 9.50872171563718
1.64149330610370 3.16837902687212 11.4198998085521
4.32362445872083 5.27778038353797 0.928803430145164
2.06812685714182 5.63085488940364 6.01192137442440
3.71996588054293 7.69938710526010 2.71496368200654
1.21113358660407 7.96617353541101 4.05168468061214
4.63030739372246 5.64698174804251 7.72757012401257
2.19419300699070 5.81827708099568 12.9934558821671
3.84158218354090 8.07547419708816 9.41479613974228
1.42309950352682 7.96227247744782 11.2825634564464
9.56967586050529 0.514104037921062 1.09235823049247
7.35288899398356 0.663393297729518 6.35535785995538
8.99989317200740 2.93417244968982 2.68762122107895
6.68665874114669 3.05170004146577 4.59116732491009
9.90888441708885 0.602958103333933 7.95699138853730
7.46859032363060 1.10496987212458 13.1743863446287
9.25639531106970 3.06721064659904 9.64661764397845
6.72648396002363 3.32914178066667 11.4058156750209
9.49213806408052 5.42463045481696 0.921046884091281
7.19451620235235 5.70765112336359 6.06233112640288
8.71475668011241 7.85075280159527 2.57965287835552
6.33762722186292 7.96262734207276 4.38561881786525
9.76204214120244 5.64120302668473 7.77025741530976
7.31879865177676 5.92581045913460 12.9253714631646
9.06496127298965 8.07513140591877 9.53921027677964
6.54304866781425 8.25877282371549 11.2100806139723
4.23169662192302 4.43341237762988 2.37495816574667
1.95725050143878 2.15359561325117 5.97172961347884
4.16217091808857 2.02677385725379 1.51402050285673
1.50717826646609 4.60245941912080 4.88397669284272
2.51753094545482 2.47460472005800 3.39350200376097
0.935416313614828 0.368885070226305 0.534068176997037
3.57524901541122 5.49511587807411 13.6236308663525
4.20744191053118 4.73394723360810 8.96241912388366
2.50768141114245 2.42085034947886 12.6247286329331
4.29253950048477 2.19383843817076 8.23689412526109
1.74478296184577 4.81054378743550 11.7196014238224
2.48118051467309 2.94890745429379 10.0795620697981
0.737892355917746 9.89346804390415 7.04703366095142
3.58839870732201 5.36155396830338 6.51547908092862
4.12134275422580 9.23715539245590 2.20072443911074
1.78699532104392 7.14341482447436 5.39583283215698
4.29277965488783 6.83989582521081 1.43275208218768
1.16930048362302 9.48925865965915 4.42567708162985
2.06449920811179 7.57107736704160 2.63643885167131
0.834190365304559 5.09386824375733 0.413659923859155
3.02237799899446 9.66640842892318 -0.260278625286480
3.99323177885092 9.58870660268559 8.94622800313424
2.11673863356122 7.37064064595937 12.6541666575603
4.31714352334093 7.18978632886667 8.13247737533601
1.81940741503012 9.58328610123102 11.5053428408856
2.20648902115546 7.69987334747141 9.78936436511662
1.08059557982611 5.37697175354788 7.36614372934559
3.21882610620696 9.93923828596857 6.25039576712516
9.28971515062121 4.50033803747071 2.24035046064841
7.54750978187340 2.17757449610568 5.74915006261927
9.28342507679141 2.05349431719703 1.35806489612972
6.65561820887548 4.57619182854375 5.01240417483285
7.37495826679585 2.84326599153775 3.14225839764948
6.08426486912418 0.344561705829696 0.581586759335127
8.78291965965064 5.57811899239105 13.5819417728805
9.50630228678933 4.67714919221447 9.04804759619021
7.27379814324416 2.66520307083588 12.7229345307681
9.62946357870888 2.18293879131239 8.27755950678140
6.99121286277627 4.90965144434956 11.6662356319795
7.66555840112504 2.91011842368894 10.0390665338451
5.74671964439911 10.0508241838405 7.23196368033430
8.64735779337484 5.28885078983313 6.68187637066916
8.78752500130327 9.42683816841362 2.02373554762346
7.06556337656687 7.21814791850732 5.67448323420652
9.03793248140253 6.87495026759411 1.36753120813152
6.43192633010784 9.49535986881164 4.66299394867539
7.04753022612369 7.72204560125313 3.00487255321491
5.83868525931407 5.13265531003292 0.294859934429485
8.48868507182810 10.4070043911422 13.1292047832157
9.37717616063114 9.64473338049887 9.05390635777349
7.27456413674374 7.41343185866399 12.3753430644557
9.42368120065303 7.26587742901189 8.21000272376137
6.63978595340330 9.77644481622563 11.6439932046089
7.46322506663374 7.94751589495291 9.92443447214299
6.15295907408701 5.51232142760906 7.37117356741627
8.27908885804855 9.78925281434112 6.55357365697550
4.91690178618198 2.49232998960868 4.35135709579271
4.99624696522977 2.82706637239997 11.0865390463492
4.62925470699752 7.32317137813763 4.31669312294837
4.83601486996414 7.62900684588033 10.9964909756485
10.1223983692611 2.37876038790659 4.06872952510872
10.1908340907302 2.63219309296759 11.1596478752188
9.72727269586005 7.44658730909708 3.89443568509071
9.97403310176889 7.60353099686143 11.0795694979429
0.403672420455813 1.27585937162703 3.76976236219743
4.39412990914593 2.72843285221095 5.28695355814504
10.1123806180897 1.49364922596460 11.0925245500353
4.12814999346707 3.21372101399743 11.9419007811203
9.89911990584995 6.34606379423920 3.99759962955164
4.08670419402599 7.88908714814814 5.05132395130460
10.0537527337339 6.46126904372504 11.0754953745572
4.40967442972962 8.11287150367967 11.8904886912996
4.96581080478826 1.35355878211529 4.36620898473297
9.56200548157867 2.14561030821612 5.01492986360375
4.81922278794841 1.71921973380298 11.2134155217110
9.45911575955510 2.92750511970468 12.0085240503895
4.66283070306317 6.21906510691144 4.57224442200702
9.30356013637589 7.51915018867613 4.82037016818452
4.96978154084194 6.52838515363455 10.8027135680346
9.42377308820521 7.87920377474064 11.9541499731078
==================================================
Total energy (eV)
--------------------------------------------------
-810.854666056770
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.79206306166378 2.34910332366033 0.317298562250708
-0.180936073383032 0.904214688167754 0.284243035929529
0.423494777303002 -0.750202497542362 1.55945588774040
0.543663940998058 -2.02815493635639 -1.89118739679279
0.865568404374937 2.28747299048217 0.269275848612922
-0.635770899180207 0.706590151841048 -0.144324732730924
-7.041751915838615E-002 8.077491496315777E-002 1.06892896971991
0.111800108340325 3.498934912344587E-002 0.379081616966847
2.54186818585753 0.794396439028389 1.51981675146758
-1.16485542126188 0.821026868776683 1.67862354745764
1.34209232629666 0.105065387446808 -1.73914302550468
-0.532679759670777 -4.05120709509927 -0.753410232363873
-1.20352124135467 0.975530792529279 0.575675996493916
-2.27818495191388 -1.55345991783607 -1.19032704857119
-1.15813502026625 -2.07570652052585 2.19671850644722
2.45125342090134 1.70823167667623 -2.11136399659270
1.13013376909280 0.222137542797963 -4.35195990190873
-1.33853079052622 -0.968506743268970 0.334518938458167
-0.474913230385980 1.04217052638603 0.643568588108762
-1.18158375081446 -2.16175148414220 -0.349628859225222
-0.183365564038332 0.326126545236374 1.11824460249749
-1.48068566319708 -0.107873617244552 -0.188615341990586
-0.312206657540869 1.99161828279847 -1.84507221941111
-0.139033980863069 0.539753214458623 -3.07010145985080
0.684483399872108 -1.42886196419273 2.956613245859570E-002
-0.673003027833129 -2.65175070918925 3.05283243262300
-3.98545842015451 1.26858502829766 -1.35003196730510
-1.13142922568978 -1.65806818034029 0.407397703224357
-1.07905705851872 1.58699846338546 2.69211930181059
-0.707270563013511 -1.63102653161416 0.705691166845018
-0.765671347793007 1.12143288655477 0.448084398398604
-0.240487258298167 -1.08244333764232 -1.15710282567782
-0.346048529370122 1.37805976456558 -1.41378009876415
4.735400545719153E-002 0.209559719341869 -0.523471538180364
1.08990452833299 -2.74409670723302 -1.12887549937583
0.408758974850327 -0.127404818840401 -0.214717489353262
-2.17376115521996 1.44128114134165 0.961925919221449
-0.967145613116912 -1.43861728722075 9.658248949288650E-002
2.22027778346455 -1.11611988682813 0.305612813748463
-0.143460845906189 -1.32833595714554 1.12440476360172
-0.656942087923523 -0.519077743124158 0.202866379577727
0.341293699717448 -0.946659404177149 -0.508403450993145
0.204345573691602 0.479284136852597 1.25532818673472
0.707338137492291 8.841512523076517E-003 -2.01121400862755
-0.542309985956378 -0.427057558215971 -0.228050697318516
-0.766325029565103 -0.365266288124564 -1.44383637759660
-0.540362191845910 2.146582008615290E-002 0.646654448842765
0.506763282916339 -0.367094079712839 -7.337341111713146E-002
-0.681694600557906 -0.552018426089714 1.528558610213679E-002
1.01829083769531 2.24858124419238 1.04151126518791
-0.176717704064375 0.660992508549909 2.14828774122656
-2.27501773247666 -0.366584345744827 1.28971805682280
-0.390218012267249 -0.662717025826108 -0.618010224581342
-0.743565605730192 0.669938834641010 0.202555820190856
-4.729147489028805E-002 0.572418717689819 -1.31029958511752
-7.102929029014698E-002 0.394327521135896 0.216015016545061
-1.02962965032553 0.348051900704362 0.959344083816387
1.03640917504167 0.213019860925912 0.916531854052948
1.76554834687459 0.245723973864150 -2.00003561309835
-0.113409371559582 -0.447799923651519 -0.288250985579261
5.051864899982388E-002 -0.754558698670098 0.521660633393514
-0.904552720411476 -6.770657363286088E-002 0.454064493757608
-0.762845857129662 1.08704126234769 0.278574382305119
0.817792783539335 2.40620053133175 0.339852029145848
1.99600619906857 -2.662634085028538E-002 -0.745396948937089
-1.23733728627162 -0.223176092561973 1.13068778243126
-0.496274113238105 -0.380566257547570 -1.18431555597590
-9.296083066043583E-002 -1.52084316994952 1.10653943318629
1.31472739492432 -1.77394469443422 1.69786358134704
-0.184490786764095 0.186271931140121 0.361083217731660
0.108043665693645 1.02460994237254 0.275998957751644
-0.514520803081552 0.221020935094127 0.708887209478549
0.913216591999464 1.22601824288816 -2.11062490536772
-0.498333865114810 -5.772872785649898E-002 -2.01946283220049
0.222403445830660 -1.72019698473162 1.25876460180841
0.321183281116310 1.11363691701717 -1.16624629056397
0.171755031161689 1.31239921552833 -0.774563103709891
0.259244711441060 3.19971917578560 1.56692558045253
3.02173525518105 -0.813850278031539 -2.20497748122505
-0.412023449585389 -0.310822782047606 -7.271766909379805E-002
2.66945745434550 0.249471870810314 2.79518067243252
-0.391077953497156 -0.864171069427373 0.647595480068781
0.328959729604213 0.138485100041421 1.25158121740156
0.560587821306042 -2.47797115428852 -1.01488437072920
-0.681072438920420 1.67344128409710 -0.482540567236849
0.794357373081844 0.194570116268650 -1.39751050414340
1.64342781331064 -0.347085552152341 -1.19311561469776
0.663988017046623 0.559794004609894 1.952162328698912E-002
1.64341321986042 -1.26330522320299 0.646705389099549
-2.64595843560363 0.483027053219114 1.15419055593473
-0.486389591526364 -0.701032211800609 -1.10679792024508
0.305243727078516 0.767101981280569 -1.97210875555391
-0.604663492946489 1.36953373020614 1.32600909361731
-1.01336287398672 -1.846589815266139E-002 1.28573910916841
3.40119890772031 -1.30147831172562 0.505694318916673
0.112953425259881 -1.31763657281534 -0.690922207472394
0.122617357705047 -1.00565576066373 -0.483844287665573
-0.303899201044727 0.255354367581184 -9.906420823014356E-002
0.627981043914546 1.10287610191675 0.298858721266770
2.92271847251734 -0.674573278181078 -1.98950886224256
0.113821350243708 0.241255049201129 -0.984630382198183
-0.386527215993412 9.202240239643379E-002 0.998326163838991
-0.159983358896502 1.10512756651638 -2.872087821827162E-002
-0.637843441700956 -1.05829907152755 0.103510979440451
-8.709702417218529E-002 0.939572037002500 -0.175309616397855
0.117081589120584 0.207230006704834 -0.766541561613517
0.557021953971502 0.621978818783517 -0.152810357232602
1.13755158500418 -0.323737738981829 -1.01100804492177
-0.371138749448941 1.08050241560194 -0.375520334895587
-1.47469867907492 1.23020137258168 2.85721938073164
-0.512797036603327 0.518539888475084 1.15984741520098
-0.731395580002258 0.215474864210730 0.698303003355598
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.4739530442662 -9.14806103904340 -27.7710740637888
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.83282966949589 6.08386743858791 2.95366632023319
**************************************************
Configuration num. 213
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.468189757443341E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2219953058424 0.215434919375514 3.850924039318637E-004
-0.471611962733550 9.71629821901485 -0.368487837053500
0.344202650997581 0.560427521444459 13.8008982219410
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.50176954649010 0.347849789661225 1.17226104582544
2.23988957790838 0.658075414420027 6.19028295724611
3.99399881142755 2.86760349873513 2.83190988679598
1.44259029688100 2.98256815267006 4.51780365913874
4.74504786182505 0.732481630337477 7.92626016509118
2.41169759067080 0.897733774042689 13.1514821141015
4.05587646565214 3.17044543855923 9.58654195195164
1.59977215800523 3.10834807880207 11.4038405483755
4.45456003330093 5.25879206066734 0.906943314010449
2.06201235580425 5.55613172929847 5.98066721400872
3.79451176425141 7.78661559974720 2.67106890421165
1.21726752274920 7.77051679825640 4.09038439249930
4.55810145674527 5.67334669582844 7.65119985234738
2.09810675022818 5.83473594738197 13.0457970743385
3.80499136407984 8.01333598770179 9.39940856827000
1.51090266292818 8.02190554057267 11.1109599992625
9.66324104932488 0.686420559950864 1.02015435301452
7.34907821991870 0.567268072262482 6.40513535327362
8.96110464129455 2.99174156410555 2.73990005880667
6.69045919111179 2.93916491090064 4.55389808770911
9.95150896846116 0.601390290594913 7.99048913687298
7.50598949034512 1.02654872145035 13.2425106128827
9.28140786816081 3.12649747193140 9.49357156724137
6.81335913622487 3.32884982694919 11.3500746404095
9.39464904232816 5.39113830551998 0.957149733570732
7.07288012822933 5.67039575797985 6.02547407376337
8.65466189132620 7.83015227680795 2.56639542233310
6.24944265481151 7.94908368599893 4.27410895249338
9.68912948494282 5.66479100653549 7.68158816681046
7.30213077175339 5.83988056054237 12.8157242723471
9.11412074158234 7.98532070876916 9.49023656667138
6.52228541785957 8.28189844928941 11.1059332399273
4.29989122547022 4.36974570010414 2.38462206972292
2.05554578188834 2.21398503991966 5.90484831966598
4.13763056512198 1.95108729567594 1.56944725216167
1.50535743092683 4.58282000770816 4.76039017905723
2.42227764527223 2.66147145925926 3.27880188832339
0.920944059796587 0.262631797613528 0.485395971934211
3.67865892277641 5.42556448206374 13.5257986980183
4.29104946512286 4.78643001878494 9.03825467051539
2.33312002670644 2.44282315394337 12.6470226048761
4.39212937239959 2.31976476968808 8.16386914777373
1.74346639656409 4.81438752368974 11.7911692930762
2.50731101424561 2.69908337556256 9.94307346304588
0.713478784776928 9.88514800945498 6.92157317155426
3.64269319516594 5.21339928561385 6.43569299759786
4.12078336340445 9.21598624425308 2.13736462084132
1.88101039946973 7.02307700199746 5.36528329404118
4.33831437871743 6.82200153907682 1.52136826227155
1.20650849521708 9.39229446411136 4.56110035363834
2.11833398258540 7.69497698218011 2.71701121932209
0.774698663462642 4.96263905765953 0.581378544240265
2.98078754584825 9.48822207981968 -0.349476339636325
3.93118222162419 9.58585258316669 8.87155629326850
2.12272344340354 7.33949327615685 12.4627017923267
4.23316761433554 7.18988010091830 8.05424540135865
1.58272318858054 9.56024644039111 11.5627402964446
2.18036584512544 7.81444870508121 9.71279309582544
0.958498867934248 5.43237524630679 7.16964149360696
3.38838207545851 9.96773026416307 6.28310198796138
9.14495594627011 4.50077622202552 2.27011355434663
7.36601218416408 2.11811950103322 5.80279633230236
9.26036972517248 2.18554882452626 1.30749713778784
6.60839461283996 4.65633215945556 4.82720832554222
7.37195952373251 2.71139176775064 3.09225338184157
5.92987232670278 0.366800066631567 0.441444660030880
8.76814549896514 5.47733189053855 13.4717521183123
9.60214579427897 4.61808091500894 8.93447966178838
7.43815242024339 2.53492489216255 12.6387526601461
9.61748614505386 2.16030824234495 8.26552943970436
6.98379414990163 4.96986115993143 11.4784748714992
7.80459157654573 2.82494278967115 10.1292866931561
5.83088230488842 10.0184096515558 7.33439197190718
8.71277270402902 5.40771053296687 6.36089937892298
8.87442416089522 9.44459692897814 1.99700625518866
7.06969359338685 7.18498325496657 5.49299157237332
9.20619370693132 6.94682791019741 1.25670906823881
6.23836268305210 9.56457542536983 4.64042258769901
7.04535462783913 7.70236203435299 2.93140008998932
5.81294893590827 5.01145451756664 0.156868863669373
8.99981297536702 0.774635825588131 13.6470218486402
9.36575081642514 9.56421349627353 8.99972863242373
7.16770534403504 7.41215002268761 12.4649280793021
9.33893126441796 7.13001568233587 8.12018006681336
6.48916489912127 9.74392842581224 11.6235724033112
7.48576464927976 8.01438842789031 9.80122390540862
6.12292096161905 5.31778568169151 7.36170461197059
8.36556140381569 9.80019696046295 6.48778157612227
4.97933179878599 2.36026556304196 4.30652029649206
5.09385914462654 2.97771156120583 11.1543643395176
4.49713763748136 7.42369494592474 4.22882466663346
4.77050523231030 7.71806132717079 10.9608801318989
10.0793968490980 2.41353494429914 4.09635399980013
10.2058699970082 2.68833053892956 11.1212641069912
9.72866690424495 7.24014961357046 3.97529972649691
10.0301134733233 7.61741739366236 10.9914096957717
0.278769193371064 1.35645674271421 3.46720212917168
4.53259935766024 2.89290706129073 5.21280742443076
10.3653469656339 1.57880629529134 11.3239943149876
4.37445201858192 3.62049409999440 11.6929754515545
9.80918600794656 6.07584486604175 4.04691054498768
3.99479069413808 7.99442953897130 5.05971063661849
9.97671113688614 6.47457089821483 11.1325911071685
4.27908968577374 8.23564137263354 11.8267960105941
5.01665250492192 1.37100534107003 4.30369247505297
9.58853577420133 1.92039771034641 4.90536324755843
4.85026837641467 1.95867085159545 11.5851683113381
9.71967914883405 3.18589071573373 11.9334874284544
4.52205318929725 6.32803343105845 4.20210079248340
9.06166175554101 7.50391587435104 4.80715627912726
4.60867907447678 6.64863069412792 11.0881739553722
9.54292311960299 8.05170694755881 11.8896391604958
==================================================
Total energy (eV)
--------------------------------------------------
-810.637636826617
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.239425424257085 2.39668305961536 -1.19468741239712
1.04133075255113 -2.78027038644255 -0.640936359612135
-0.480579306828985 0.298254131369246 2.07039551187148
0.651055708946092 -0.751982343734727 0.550235877676812
-0.330533973105101 4.277947092357254E-002 0.416045081138258
-0.309169954581085 -1.33453798447195 -2.740735257015930E-004
0.619368085774508 0.859706976505262 -1.70110828744224
2.26419889269212 2.76612833583281 -2.65838479508350
-2.19025468733210 0.225637232069729 2.03203291319744
-0.501906081541907 -0.668473460995762 -0.223664475225637
-2.58798924546935 -1.64942693392446 -0.612599136059638
-0.781570934035745 1.51630168729098 0.233995850247618
0.758355945553429 -1.85311974394850 2.91947888005477
1.10943110467892 -2.19111403192368 1.19247274915743
6.888105858797704E-002 1.93097304033618 -0.441466387751328
-1.70864800118095 -0.163564402062728 1.92814678709848
-0.609234142103594 -2.56578931713529 1.32298360767644
-1.31315856156140 8.225043152215418E-002 -0.617303799786658
-0.420015053230314 -1.18374262017787 -0.351709978798671
-1.44823344283503 1.45379168578075 -0.164367074568208
0.147400287473068 0.105983457299870 -1.96103870371089
-2.43981286469177 0.321068592777936 -2.78125037069207
0.240060008117120 -0.411092547445188 2.26145320537753
1.67605363340144 1.440989444790365E-002 -0.190679160866565
0.649215842320043 -0.772945562372112 -1.77885859304396
1.47848191332653 -1.77527193904502 0.907217208032052
1.32348751203352 1.10006274958679 -1.65444129411254
-1.13827578111277 0.814716888849811 1.80482595934124
-1.00350218214104 -1.73892663440705 -1.19276397527187
-0.149712855685716 0.677784556657074 0.820012711824514
-1.67101312202200 1.73528424077000 -0.578512662353969
0.769226451141781 -3.60919008410332 0.565209714434119
0.348917922615754 2.21151979545577 -2.36216920164986
-0.279382710851597 1.26653379737568 -1.05811282929227
0.708331989408809 -3.43246073581350 -2.56365833539992
0.562272137003679 0.260163370340098 0.870917975222943
3.027743219832196E-002 0.105542922243078 -0.370509649031529
0.468966400508240 -0.248150890658213 0.359626770038310
-0.943692701775522 0.935455978421262 0.872698756595291
-0.786928471363619 -1.23068066496782 0.384623330759621
1.36426271439685 -1.17171808247079 1.20165090950882
0.570834665652668 -0.238649615572540 0.999940416225670
-0.344521426922318 -1.61464249940153 -0.424588473646263
-0.345100760028341 1.53203344032452 1.75003343620893
-0.704097306957616 0.169941669799973 1.83450409630637
-2.49790427091797 -6.170196887735503E-002 -1.59776513133974
0.435529155137450 2.44606184071379 -8.323531166119763E-002
0.988740503717022 0.130399592187562 0.518405171846110
0.385837153701983 -2.37842115588153 -1.92564536985504
1.10222677137098 0.170133852022062 -0.102540297804513
8.436461992962625E-002 -0.432540107065865 0.532998596031168
0.112463849978354 0.520682855124657 -1.53706988918705
0.110204687654592 1.00460796914714 0.470070123060491
-0.478740775375853 -0.589928949438114 1.23979168537049
0.330857059106683 -0.775163682935688 0.573285553838552
1.496261165602780E-002 0.322105791783876 0.110842419734600
8.846240188709606E-002 2.26363302425904 0.337013844320702
1.98849237412335 -0.730531689068153 -1.92793225338278
2.32458334431664 -0.461820212081198 -0.189999713918672
-2.47862903495985 0.446450488508492 -1.23968710765016
-9.488147202200160E-002 1.27182847743867 0.356309055562422
0.360961818157959 0.249254620190111 0.771863277824635
3.181971760706671E-002 1.30549085268544 1.17776581916488
0.647670479523527 -1.67592413549514 8.923457210598809E-002
1.35656645771632 0.141269643337749 6.949611730419106E-002
0.317655293124710 -0.343061714446171 1.28908941589182
0.373820455609988 0.330996026951919 0.565210695456364
-0.580121749333954 0.363344580843769 0.102720175047186
-0.113549347008170 0.706404147351710 8.266932982696767E-002
0.150156075692210 -0.189962135962035 -0.704789072200200
0.516199679996390 -0.424749994180134 0.369779989639382
-1.02654480315270 0.675902740747452 -1.12950859071558
1.49950582400161 1.03923050817027 -1.85065127700755
-1.18024982754791 -0.604615615279748 0.870888239592820
0.207000867337969 -0.817067978439038 0.111726945298169
-0.771006091610538 0.546926394788284 5.703586148542153E-002
-1.29909386111893 1.03968954228028 0.498562920388053
1.18667854175526 -0.522209247173018 1.37967927252533
1.56099633004410 -0.376703562340814 -1.91403887584844
1.48058433637392 -0.538678278507795 -7.386264830059583E-002
0.602547931288605 -1.21978655742868 -4.936324123756863E-002
0.302277282463318 -1.25771222370776 1.32557090603422
-9.658470547463069E-002 0.725013406749263 -1.38796506106268
-0.368323190968730 1.66154986405528 1.52987988862107
1.04557319522612 3.17937448315099 1.20990517998644
-0.293632135992313 -0.281986762299779 0.341394169587943
0.909560076699521 1.12575924349929 -1.39261581342612
-0.177957342418615 0.339554423010246 9.074229058741483E-002
-0.324067663381380 5.75892250580543 0.715372027845898
-2.77327205647857 -1.41357656368481 -0.867027947339794
1.22044491338705 0.400627731662557 1.25287642448867
-0.527275994573407 0.452455933785348 -0.622719979601824
0.386254720404521 -0.191070314076136 -1.88186833760472
0.336969172417089 -0.498692626168022 -1.29855294067538
-0.376120825645442 -0.399634703470075 -0.489682518306246
-0.326312809727695 -1.50619785741509 0.717420596294456
-7.532925055243572E-002 0.185606499572059 0.811416912724666
-0.112524951102110 -1.19778098185511 -0.692864954139127
-0.708702555031371 1.05796914431805 -0.406130444176000
0.696261327696820 0.377513639699068 0.682654925293406
-0.131240622358845 1.92501070817215 -0.504453176705546
0.359245111667968 -0.981000277177750 -0.417110332556656
0.303832868081424 1.35664728859329 -0.130947288573222
0.170604182510443 -0.295736148391177 -0.573866753955055
-0.235096780403565 -4.66312434189559 0.676900125027919
-0.562035388229298 -0.177506716200168 0.768584811668640
0.328100090424299 0.653674327646926 -0.564161918957753
-1.15897260507268 -4.441692309792610E-003 0.859793019378786
-0.384607510580375 -0.203649155782219 0.716089198832294
0.694809895856203 0.202814876319427 0.572569081127797
0.350276692043040 -0.474287519905050 0.321729311467233
-0.255004673787844 -0.126293139972041 -0.371010041689976
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.5346578221236 -14.3719515828270 -36.8366039596810
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.03135291280760 9.04841794540105 -13.3790266924837
**************************************************
Configuration num. 214
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.468189757443341E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2228357458999 0.219299837999503 -2.371219054170490E-002
-0.471424045613190 9.71459702129952 -0.364502851787558
0.344402114165981 0.560752285500647 13.8088957515304
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.48705186304233 0.424615189787124 1.07970556014828
2.31151364488285 0.553858667398238 6.09923118560863
4.00076168299535 2.86875976867927 2.82385587538485
1.41035705603299 2.94532059235314 4.55385772915938
4.81042891137651 0.741872528717189 7.94607868456398
2.35971674593073 0.879664333463377 13.1389430409855
4.08082049740757 3.20444627378522 9.55538893084781
1.78242367412026 3.24454126710143 11.3155222909606
4.44919713606977 5.30377133027910 0.935837560344086
2.10807963548899 5.45332959680733 5.92690998610609
3.79367715511660 7.71546656499952 2.55481957355366
1.21156582195304 7.75495051666346 4.15497931661426
4.57118185538270 5.59241285703257 7.66540092864204
2.17516301079475 5.75901013987726 13.0689893589351
3.87008434180403 8.11077172082059 9.29572447697867
1.42561213782546 8.01056618143354 11.1713232951800
9.60328708699655 0.629605685538941 1.02527379876924
7.36231013391098 0.588003364347957 6.33573655197038
8.91942723374673 3.01583016080404 2.69293563853926
6.66856486043597 2.96893806885848 4.55590567751251
10.0190189754213 0.552928147743083 7.87767254691910
7.33811002433072 1.03745073385582 13.1790601543710
9.29222210388798 3.11097862330602 9.52418550574115
6.91347454420898 3.31248745495551 11.3280304327494
9.42060636398892 5.36206191774404 0.879891459966185
7.04577275247356 5.66144440915562 6.07185088368036
8.72928638017924 7.86685609443727 2.52793221122086
6.20958862917612 7.95983295517456 4.31352958570882
9.70544661150419 5.55601261309003 7.53411374100905
7.32997725128471 5.90169565787097 12.7748730174273
9.01199788477202 8.02568012864231 9.40862354817391
6.54028492113574 8.13456351412615 11.1119182794120
4.41568249128166 4.47330819955852 2.23372714720074
2.15290939325691 2.30167009541837 5.83319558027258
4.16997080887645 1.86073694392794 1.52620317710485
1.62427748045620 4.51589545916690 4.75946549794335
2.42400693952745 2.72228082145364 3.17839508282691
0.807328464195055 0.183598212874759 0.431563379852119
3.25612704218539 4.84808684899272 -4.217957596308355E-002
4.18489198557863 4.78867286954713 9.07258106193359
2.44626987349716 2.51304321387891 12.7232756862617
4.56776300870047 2.30788619760971 8.23582116791876
1.76934727708281 4.79277325445463 11.7766542980932
2.46084272237684 2.77259963942539 9.89701113208490
0.827036708558117 9.96409714029210 6.98508918176184
3.60911300915750 5.09557669496548 6.41074700035625
4.08281944981222 9.32054682379786 2.16737575930775
2.02294139570655 6.95446955761444 5.38837134146252
4.45881719381551 6.80866956890584 1.35217493023850
1.30903789781882 9.42804073528047 4.58863205871519
2.19436713967331 7.72190440331905 2.83082856099587
0.733482186594891 5.02139722609976 0.472673993113436
3.35245261246810 10.0816830922537 13.3277720716733
3.83256571820399 9.70263563185927 8.97130393712877
2.17471604818355 7.25819681106363 12.4225635341634
4.16001418437209 7.13291797260164 7.95237574370322
1.42632648611716 9.61946617729866 11.5333507028633
2.24060454434567 7.68592875569894 9.65205066133192
1.01420731016303 5.49462319902514 7.15291422553863
3.30956556680643 10.0016448742687 6.30915557234480
9.13576099881499 4.58154672769362 2.35145289556735
7.25968866866965 2.14927676247234 5.81310381869307
9.26255290659370 2.27979521054696 1.33948511372045
6.64845265136337 4.60267779231956 4.83854753143408
7.41341724561460 2.71629251927846 3.12497247726796
5.96625365673031 0.383762842393103 0.524555838686114
8.72951999788242 5.53659416261567 13.6056931730231
9.53696259421760 4.67425810464459 8.97540864999765
7.43367190755388 2.64149914157634 12.7316385865047
9.61418603273375 2.09850825905455 8.22867227942093
7.07706317557825 4.96802046087437 11.4190980224316
7.76019020755964 2.88358232146298 10.0119981553310
5.94597746962144 10.1062084300175 7.35544088152755
8.66135516285013 5.37008948669598 6.36365232360180
9.14299476201454 9.47021195204066 2.08525119587087
7.07240376275112 7.11227894923152 5.42778601346583
9.18261943453303 6.97603028294878 1.31564237869821
6.26414998076994 9.53318284295510 4.76824963209992
7.07737347136713 7.68334526838043 2.89144908200424
5.85694574312821 5.10680182366880 0.136921374228892
8.42729079898630 10.3689243579975 13.4213598634641
9.36611144160668 9.48648324618936 8.94364595353678
7.20529118733487 7.48705635905149 12.3766734040203
9.36741496920393 7.10670609000679 8.10769562996181
6.53731326165629 9.79014062412686 11.6027306920263
7.41990924939577 8.03078760852525 9.74074721168908
6.20548358937795 5.29770321107024 7.32847821079868
8.41059285754077 9.92003203190891 6.35983373485822
4.99784448387936 2.40265757112804 4.24137485805196
5.10969555352783 3.00112792696073 11.0631776488248
4.54420965412050 7.35437216941045 4.24797439878374
4.76329302849058 7.77351649621594 10.8813038606797
10.0767240333578 2.44772066162995 4.04735834659456
10.2438479000344 2.85421328077097 11.0383953393364
9.77733229245830 7.35401767771092 3.95368486092528
9.93438233755675 7.75150895183860 10.9594337474136
0.404750267186663 1.35954579763410 3.63410062099590
4.29721830964260 2.37753964129507 5.14640196464476
0.241154073998548 1.54948793490170 10.8092292665524
4.71411211527984 3.64000548623168 11.8427444430712
9.77485408434288 6.28505655370225 3.63337137518145
4.15432431829982 8.06554118633298 4.97382645340897
9.88841052550342 6.71664652094928 11.2125719554612
4.20715526676523 8.34211616703020 11.6009937542711
5.18167871439233 1.33247665389478 4.13052379112620
9.65221808611670 2.04771913735038 4.89673768723468
4.73777345032076 2.15979175487747 11.7408184260951
9.55044369532030 2.73767676739023 11.8398633452408
4.44301356366161 6.34227125686864 4.71810669871903
9.24841532610750 7.16410898080718 4.85948320601602
4.77315089384747 6.70120393131423 11.1756314577229
9.39986940426177 8.37024296249570 11.6753264289921
==================================================
Total energy (eV)
--------------------------------------------------
-809.886720003862
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.437335769232774 -2.86869570572566 0.688829544109872
-0.414319020650587 4.37625606865769 3.68481892855707
-0.493440440412046 1.69927215899189 -1.51951662459131
2.08928864031768 -0.109227770157522 -2.71858788566300
-0.559779612554596 -0.678972897205069 -0.129924368040711
-0.865182134242146 0.746874958075584 -8.007327937851723E-002
-0.340394679084577 -0.208713474580593 -0.803520288344704
-2.03617191787509 -1.62259528799325 1.56104169391800
1.43556206300930 -1.06358897604448 -2.41609539061239
-0.988822865459415 1.03133151872969 1.48929491690777
0.618078211026715 1.12721327850964 0.779586589055765
2.19131817326837 1.04833769273182 0.794971012869533
-0.322938913312823 -1.05717759605703 0.970157420309579
-0.303896681867642 -0.456112008056706 -0.127212301883895
-2.67858832375669 -1.99319177548735 0.534771854161348
1.44765985175547 0.212189281571855 -2.54793467493871
-0.630545686042069 0.999334809779682 2.38969513122057
0.298331416554389 2.22401064902832 2.50084521110990
1.43373546024492 0.440459833154082 1.44967131534020
-1.02860093131207 1.55878321364451 -0.279985645562357
-0.855734613552106 0.924675914944853 0.625147886687118
3.78701907337193 0.621350367885061 -0.307168721524607
0.749039094541158 0.801644499413652 -1.66141443812788
-0.630639719167060 0.233757492593310 -0.723346722769416
0.419600276114613 1.83500748564542 3.94818596977682
2.95083645784754 -2.02164507186980 -3.37452477207322
-1.11181502510730 2.67612589478674 1.03303106256857
2.27519216595286 -0.939236591465151 -1.54922361241139
-0.187731842463399 1.87634892923134 4.13597711592750
-0.548728898487873 -0.844000351643558 1.77610375929410
0.687524756980628 -1.86422587912951 -0.438196215989575
-1.01420934466381 4.08082940006954 -1.59209872908194
-0.740897456373693 -4.04700965010820 3.46966597098616
0.323541634511896 -3.37221803119010 0.861818931390927
-0.710744619848121 3.31070055807996 0.392886888759462
-0.716271827074683 0.566715867926322 -0.547402612745110
-0.817383452628797 0.149661413427678 0.834859498615231
2.47979519224643 0.212640121674134 -0.723616781410295
-1.01084821592349 0.122337950215407 -1.25851412201776
0.318760200946452 -0.317794619869354 -0.794303259464403
-0.220484810611683 -1.32151353161422 -1.27717805961109
-0.170536999801700 0.895963339001771 0.606232595959741
0.799317186705026 1.03210814872216 0.469191494794878
2.02642419053898 1.16598218964440 7.814704616820815E-002
-0.237139127541874 -0.189352760129303 0.388622686836360
1.07339156008556 -2.861343534224865E-002 0.743069351440587
-0.233020664692452 -1.27841395475101 -0.799113193759381
-0.458590759883613 1.78252176477699 -1.19161243833252
-1.32052691390385 3.16874365186291 0.973967601647935
-0.967183028293276 -3.47590196423538 -3.63894067731777
-1.32023746477958 -0.906468268077241 -0.368708639414113
0.634194909109318 -0.142178924833616 -0.801513796140565
0.100319905437651 0.711684973789061 0.998473441659363
0.887408956209051 1.668310964138495E-002 -1.14072972116851
1.440212375198682E-004 -0.232604380386288 0.468781881235223
0.862852658029280 1.14492691339633 0.600163485319555
0.850603241377760 0.389836329824966 0.121502523209006
0.460490391604588 0.975649640267332 2.03037131071449
1.05778134492194 -1.33067761162824 -0.417539605045957
2.25634223247383 0.116977367449242 0.843288254020340
0.426426932690282 1.35413001576093 -1.41887780299455
0.821679057032252 -0.279420908656056 0.953294865520289
0.963744628466252 -3.12994123821651 -1.97460454217430
0.464991126053620 0.113867152862381 0.865881412478393
-0.712746663275432 -0.235278844983245 0.521338945843473
-0.196081955761140 -0.499288976819529 0.929993241498481
-2.10992359173618 -0.396798786432870 -3.16783115386530
-0.182331783753489 -0.452105910607562 -1.64051536068921
-0.197207359410535 -0.523959148930901 -0.484989983025991
1.162863728846001E-003 1.14562670763661 1.03435759772358
0.593907041873494 0.731758175387174 1.48909510188072
-0.680076079748433 -0.265301826979908 -0.297936664652454
-0.765103115422310 0.266530552023316 -1.12903361726388
-1.03321645320778 -0.952973981047237 -0.726087996970086
-1.00293831931368 -0.617885897384814 -0.174530883198719
-0.521838638760353 1.06050420113401 0.710229094158846
0.311782246049770 -2.10267532526427 -2.16708054023652
-0.576291105935377 -1.83142371489067 -1.84371094390830
0.817827994827471 0.874301368495975 0.426528205632172
0.370188937941363 -0.406726845961415 -1.01225103824744
-2.97170100974461 -0.112206372255681 -1.67435191825718
0.646203770867094 2.48585496859948 -1.55838242649934
1.30937599341894 -2.09344524015777 1.48121958833147
-0.343475738382841 -0.680834841791364 0.174622485367656
1.981520824437994E-002 -1.23487603179828 -1.37625779723642
-1.03495044155843 -0.586775287130482 0.410203156222287
-3.36115372521442 0.468376369320855 2.41991550920358
0.412595986896452 -0.662640489190283 -2.465734140448665E-002
-1.26333449349663 -0.734500653083544 1.54278161591026
-0.452146321626299 -1.28589133885487 1.54786347514086
-0.187309216591314 -0.221418350096769 -0.616736859626018
1.30589131651423 -1.16665395706668 -0.932256073429478
0.973837002315330 0.273292214482310 -2.03147793824368
2.04771320824249 -1.51391439853794 -0.843941830893212
-0.673560773597399 -0.939966110350009 -1.14187262726401
-0.294728057368677 0.111026861655968 -0.353791040070723
-0.566248948779623 -8.672217201459041E-002 -6.943085153318923E-002
0.933243767288726 0.574411612820207 -0.863066776587287
4.208904120723189E-002 0.363648256252809 0.401477525605098
-0.410235442495810 1.57278526491541 0.169712931607524
0.783845053198258 7.115019911775614E-002 -2.324503519033918E-002
-0.818887873160318 0.194381316047873 0.196385580544909
-0.334173570820688 -1.16169427207797 0.475068816028454
-0.258930577600163 0.363097586162060 0.820092091071552
-3.493121965062800E-002 -0.518345772672785 -0.376567086460238
-1.51897811059371 -0.853052791047464 2.06282594268818
0.688985539323800 -0.272378038945890 -1.42082247970923
-0.292995593513387 0.402277578077879 1.12739644654578
9.668218641027718E-002 0.616252134085249 -0.903351645604347
-0.423350028475882 0.752620060647038 1.19687819547447
-0.748541631620166 0.162839030292197 -0.323481116096927
-0.216441505227947 -2.206847584627612E-002 0.620648719030942
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.11641203709607 -14.8402470348571 -28.4482213801090
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.57891854493439 13.6137033173293 1.67502569020819
**************************************************
Configuration num. 215
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.468189757443341E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1876167948486 0.211502879222812 -9.640160864390912E-002
-0.471238379552018 9.71923841888973 -0.349384966156156
0.344750390454437 0.561319345680313 13.8228599833461
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.44605063478831 0.499821758255266 1.04779093777542
2.40571521561944 0.574309822688367 6.21825555858867
3.96914058643446 2.84550474198233 2.71680803257641
1.48731417392970 2.94028353457461 4.42916764378850
4.78699856929546 0.792130605848653 7.96416312492103
2.22690227573902 0.962422608305570 13.0892744935291
4.21364839829921 3.23401928926947 9.57880402504763
1.71382500641177 3.31339555216526 11.2930739337996
4.46951735295833 5.22511906448261 0.806430783982797
2.06220595543289 5.46264122815692 6.01997577152569
3.74670635658820 7.65594221678369 2.52857224563843
1.31692351703844 7.74384605632158 4.13630489964929
4.53362202253177 5.58976593454129 7.69125753479550
2.15048773444174 5.77830268329500 13.0561588385441
3.76148031880283 7.91546066490534 9.28828533804018
1.43141734262624 8.11705971501093 11.1972543955559
9.42572931402851 0.570024412417110 0.962427545133102
7.41197043728297 0.721919749481444 6.26101357476884
8.96804465918122 3.01615934804465 2.64037820459867
6.55696229019409 2.98952598434204 4.46111387282741
10.0224687155910 0.679413135004865 7.80033182586809
7.39228868789854 0.985959899769586 13.0258192262224
9.29937160170913 3.13493363537666 9.53009661766769
6.84459446333901 3.34312948862768 11.2367907412093
9.23539444901464 5.52535432792603 0.800605662895985
7.11278425723122 5.62014659467296 6.04065595312854
8.80149160133573 7.95252289847233 2.54425296401383
6.34719435365189 7.93438463675397 4.40997325113359
9.64365583966590 5.56215792013820 7.64360786500154
7.31761760116083 5.92581578035971 12.8230103135967
9.00102499188432 8.14486454150179 9.37647516236836
6.45943771169997 8.22797153107041 10.9817297968281
4.55516038280297 4.41482550322991 2.31616909258974
2.10382840030086 2.11067704920026 5.72815893760452
4.08232475707104 2.03126702440169 1.37001266289100
1.64658390786878 4.50212592152877 4.76944218826380
2.40159055015751 2.77799437613199 3.00293294577044
0.798535938536252 0.339651061826090 0.435672193717899
3.15832834136418 4.74506460338116 -4.475144928470949E-002
4.16062469030606 4.80288125007427 9.09560138225988
2.45583505953112 2.42965065800549 12.4589132762207
4.76611584734937 2.39678593367422 8.28916563339680
2.02183349374321 4.81505585062686 11.7746146531613
2.57339645475688 2.98000580658149 9.92155643531820
0.997637678132067 9.87502847562498 7.08113498384992
3.61814278946134 5.15011855373553 6.33312838970995
3.94429488016822 9.32900964496752 2.09204120745925
2.13015190071974 7.00842273970056 5.47997080080138
4.37004527231640 6.83978241558746 1.25388204309928
1.53266719942984 9.37711269859640 4.51550083205314
2.15744821189912 7.46903862215692 2.73739457643762
0.538148836381600 5.25974208198235 0.228277519095518
2.87100824906921 9.75711286036247 -0.371846587849432
3.87365221651166 9.56931230456294 8.78663283231450
2.11784213944940 7.31172792880917 12.4655903227707
4.14896123301520 7.06366069254614 7.96643024698245
1.54478261321344 9.59486174246604 11.5366285505261
2.20919780795878 7.90001229058780 9.74763739043370
1.07481606440599 5.17599701498105 7.23793083742116
3.96376777631405 0.465274304813669 6.66290245439271
9.08227066892320 4.57021357594337 2.12543645376151
7.21210007361628 2.30087196836646 5.89638647584894
9.12929262574552 2.08519275253254 1.26241582656835
6.56529001558566 4.73840745695248 4.79256895542709
7.40422861089857 2.73353438639615 3.08015936889013
5.89343793817743 0.399160803804507 0.335926339937148
8.75137688888797 5.60515606987986 13.4053432721298
9.58638394973027 4.57730725812894 8.86268240996378
7.57021754879064 2.51553781967344 12.6088862737507
9.65688493672251 2.16791836068407 8.28241454932858
7.08669035022250 4.96434242461020 11.5519418289668
7.67745346881991 2.98826238854518 9.90776940053452
5.93943790742844 10.1003488050182 7.28663795017079
8.54126623048139 5.20497085405996 6.56928920875714
9.07911358409826 9.51382278534384 2.06827895852843
7.11352177608177 7.18305409955829 5.61979533738972
9.04823511217492 7.06841415224732 1.26139863728981
6.44556644621798 9.58595430621460 4.71226144448406
7.15635992608714 7.89233240209964 2.93356738569799
5.81042176648578 4.91108459902832 -1.502627817746338E-002
7.87693540312598 9.63195344239642 -0.336259975119352
9.51960280580537 9.51984350510331 8.78004822996097
7.21815708822772 7.45515002300760 12.1947769456704
9.41014622798320 7.10443550361146 8.15649690315703
6.62048293955586 9.88204462063742 11.3285904285590
7.28416012507681 7.95455372027925 9.59993055367804
6.02124303266283 5.33195016023756 7.25610279820889
8.57848303501679 10.1150051782856 6.26216239291928
4.91689552586482 2.20563450535578 4.17057119184476
5.12911108396984 2.84663090819967 11.1352315325723
4.68747841045297 7.28145682699819 4.06807128112305
4.72749530136660 7.79365676061420 10.8140828463835
10.0121815957990 2.41379997874669 3.93417637896145
10.2831162123214 2.88145632380889 10.9342345625948
9.73011011929380 7.26369363510179 3.97177243999793
9.81419694461377 8.03599278492844 10.9487695695114
10.1035883710859 1.26307868839282 3.65610657883559
4.30172638815408 2.32174541098985 5.01309154019378
0.373064683523390 1.55750558259172 11.2749860664238
4.53015289449709 3.23433586626683 12.0122407844878
9.84763770348407 6.19636788285128 4.28493629700487
4.09336856682245 7.51780878508349 4.93708112946094
9.57170448430776 7.10167550624811 11.5494952214323
4.22205556010917 8.35741575386620 11.5875981623054
5.05494805458348 1.11251975214491 4.12345836481330
9.65245995472339 2.40029006636702 5.01092398745864
5.06834805067622 1.79258384903486 11.4423054813057
9.65273340694615 2.95575002336036 11.8517079961627
4.89310015005867 6.22768716634173 4.02515382896573
9.13922586689113 7.63034751463390 4.78584927140231
4.60807230797848 6.65191940220620 11.1219271204670
9.56122522372253 8.81607749734764 11.6952818001369
==================================================
Total energy (eV)
--------------------------------------------------
-810.463776179484
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.813893188971725E-002 -1.17070676059111 0.298989037913022
-0.510880132095585 -0.122169982651435 -2.10161325088398
1.31091610638069 2.27210166401964 0.680662600937271
1.07520768855356 -1.69612509221059 -1.75156269110106
3.92740554651977 7.995375946863170E-003 0.124768725119592
2.44663002297564 -0.409085391809808 0.739290366865136
-2.13784147107462 -5.521255593451815E-002 0.333016593723658
2.46884753296586 -0.549491510640590 -0.845837667139522
-0.679355853098126 5.714473121683524E-002 3.17161901946473
0.883131086087464 0.428273755028686 -0.960529593481961
1.84637213521016 2.69254678563872 -0.914348011846314
0.739739891667888 0.458656778669695 2.22240760287326
-1.48346624179963 -3.48987465341826 -1.14914818443466
-1.16909730801136 1.30341051348313 -0.134216965072039
-0.422477781404903 3.77500879421524 -0.485855872956648
9.965365837427437E-002 -4.27636633380502 -1.57850034640348
2.95260860692972 -0.754429339801923 0.789102898282967
-0.257406307484506 1.05726710169581 4.25781594241556
-1.59137396376345 -3.106052701414392E-002 -1.74732422276005
7.795042855276504E-002 1.20005549411202 1.19606216383781
3.41911600754914 0.396994244106851 0.884083662491105
-0.972173248624803 0.224411007029124 0.900472464834994
-1.80914477706801 3.930679867133659E-002 -2.07381434366696
1.58597216055122 0.353403151780075 2.42752248926827
3.51323834095242 0.329012787016293 2.19118093688258
-2.55910869949534 -0.941147359660891 0.361406838656449
-2.43584166081382 0.445836356584554 1.01967447315706
0.293039755813932 1.82894333510451 -2.90214669163570
2.83886720148800 1.71322187579813 0.834251670817705
-1.27477648231058 0.698092409961869 -2.51448005543516
-2.25181247696981 -1.66083039426397 -0.744382386746790
1.04995173954007 1.28400610148881 -0.647919206836025
-0.858980491300146 -0.471010074881485 -1.37488007597271
-5.620300508964936E-002 0.289504143741101 -0.288870303497912
0.914843052364801 -0.597999442505676 -1.36497830346999
-0.738651003185360 0.550745837182451 -3.894457603267523E-002
-2.00621343946661 0.291590833311553 1.84776621905432
-1.93809499777054 -0.393244344581443 0.202737533430357
1.00056776857330 0.449591105443598 0.536187537203423
0.867105013552922 0.200294700500675 -0.477386610757135
-0.606785011700333 -0.233001704133540 0.530848021606846
-0.528242390778220 -0.339555796626127 0.325823890690669
-0.732700862622745 0.473819547397669 -0.490232292025927
0.809095898618042 0.122726074980703 -0.251403956532793
-2.57593303909758 0.598651627015937 1.13037897215087
0.847566365284911 -0.379225798812089 1.91445844932698
-9.496691301285201E-002 -1.34046023446453 -0.239391862877072
-1.73887028321649 0.473045077278187 -1.34008194796514
-0.241925356407625 -1.33387919164959 -0.739319915824853
0.133655741109644 -0.832431007466519 0.250270979455911
-1.29638799740080 -0.461928258969816 0.565856443420689
0.327425804775168 -0.825070022078535 0.836696522397519
-1.10817281318862 -0.620386846700873 -0.958202338733321
-0.341098887228586 -1.95730856869096 1.80684651732745
0.492666735652210 -0.239665820163683 -0.389443441113273
-0.609381929387037 2.95724828363255 0.893844217223734
0.416852160339260 5.18938838726372 1.46258790233877
-0.628111995721551 -1.13583941147487 0.369450927647589
-2.27653668078321 0.431972648139405 0.694007248535485
-1.44058962919138 -0.330110566870925 -2.06892882392754
0.228710918178924 0.193630484236603 -0.182464737739077
3.578494040870264E-002 0.782748342615759 -1.52820371644632
-0.288771984106501 2.06178913964440 0.876423654235223
0.538580454401826 -2.51691512694499 -0.702297146114948
-6.984042327553010E-002 0.386051056950862 0.700034623726392
-0.242237622863523 -0.438519175525694 7.924477832583568E-002
-1.23863855651318 -0.494382667853670 -1.15335579574554
-0.393097012695183 -0.196924223313396 1.63937065968268
-0.399825035723170 2.12841994245899 -2.03413857340453
0.254840604812714 8.086293352863534E-002 -0.282159097981498
-8.073287082626281E-002 -1.39236341864263 -1.15205006044073
1.04978066059278 -9.559743531668878E-002 -0.762222146958610
0.578378139372170 0.863940436236627 -1.56825867902886
0.764081318661273 -0.643728366391263 -1.02500161441693
0.148645275126709 -0.744562612160404 7.004499655584083E-002
0.164516450371346 5.712157735941632E-002 0.356877836234814
-0.158092382376054 -1.30589640352573 -1.93272205395847
-0.601185672213918 -2.35083525685849 -1.56184353906451
1.07389629319547 -0.452093744512441 0.770502190666958
-0.647236205070261 0.429747429880211 1.04143168684940
0.299052090977219 -0.922158811691191 -0.843060547139801
-0.673959440078084 0.757496330808233 0.274013731783057
-5.960765765351752E-002 -1.04442067689134 1.65490575258068
-8.505112559063596E-002 -0.671392547433673 0.177685262281963
-0.233964594873305 -1.61986744151838 -0.246465482149370
2.01001294856522 0.344104839031682 -0.541585512377726
2.17934799707754 0.302622859362343 -0.367543538124609
-2.92554565827770 -0.691748361469734 -2.08497895274577
0.971294936322457 0.352091978622928 -1.07172750814493
-1.13589480314443 0.349573183146950 0.932426995694045
0.298303046289211 0.998006469404019 -0.225688636209473
6.647672523136668E-002 -3.01617218703782 0.604936880800402
1.60604905053288 -1.42474174218751 2.03472508663306
-0.141370744109881 -2.59648049622191 3.49555478927350
1.86414983592422 0.675220756248383 7.707813816662477E-002
0.693377386281761 -1.77441485161076 2.56366894553976
0.250762889414265 2.06531085812441 0.586094116860353
-0.919703481595404 0.536687419028995 1.48712188159731
-0.500653102579234 1.22161273340982 -1.30355282074528
0.573899687449971 0.365040184978106 -0.716194378291156
-0.258922564126953 0.312018007791906 -1.22932721833526
-0.468980449377673 -0.140652246117312 0.496252858651334
0.196932885782507 0.653063703438532 -0.914408985041014
-0.492989512163386 0.264604165700495 0.373794820944005
0.181793678477172 0.196694048339924 -0.364750488144022
-0.540910357598914 0.132656461017994 -1.10478018681214
6.900392370509606E-002 -0.352436106971872 -0.766341758599399
8.339593397111182E-002 0.744103256481145 -0.212553407315779
-0.179146816087513 -1.08989050637467 0.131895345062631
-4.092844951219163E-002 0.842144859213557 1.11540642102595
0.295107880157771 1.90623278091685 -0.398564448591099
-0.670825770138317 -2.418758327763071E-003 -0.478343612408630
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.40077230419662 -11.8294032425307 -15.1470855398405
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.767288086698479 27.2608845271775 15.0981233781018
**************************************************
Configuration num. 216
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.468189757443341E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1782223645929 0.193364737255420 -0.125014078158665
-0.471591266123117 9.73360133402893 -0.337117593222925
0.344450012019310 0.560830272335284 13.8108162288915
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.38269738837157 0.390400778340268 1.00557529520098
2.25089347170191 0.606805149420907 6.14677733631823
3.94099586665708 2.89774247200896 2.76326547622067
1.44402381275714 2.95108964965073 4.38803788392369
4.91735163484622 0.773941685087932 7.99794792081147
2.22165328606866 1.01994287452061 13.1998179049891
4.20402817316027 3.26541761871634 9.60429522930092
1.90166902295873 3.25649471921547 11.2384797233964
4.44150475291702 5.24884400478880 0.949662518082216
1.96677186477396 5.46971106025878 6.01417541626268
3.78340063716736 7.78690786817973 2.45014746971800
1.44992771879753 7.77034301570851 4.19832174837594
4.44158054598889 5.53494773037577 7.60319409160319
2.09514850120367 5.85878976027842 13.0212699252830
3.71431240812668 7.98795194576547 9.30294021484106
1.38806616919940 8.09425018212536 11.1482455539714
9.44212062175640 0.524636656572545 0.966144326453986
7.32812567091497 0.811785759122803 6.28424355787822
8.95162261142620 2.97855801506411 2.52279599317162
6.60105609821575 3.02583701235975 4.51142642358269
10.0644562481639 0.732992142987398 7.75094411214800
7.29623365202269 0.988242206779170 12.9345322489421
9.35197838819536 3.06989239268801 9.55937324181509
6.80775597758537 3.37923819933430 11.1975069964640
9.28813217507857 5.51940137303706 0.720094272516457
7.12524388828676 5.54830467357814 6.10055975697759
8.75007302172538 7.91861746154987 2.49943782212936
6.29318763326008 7.97755012435134 4.33104744057920
9.68491438588182 5.53281813336811 7.69985669930162
7.24921257816101 5.93278703566881 12.7703625643874
8.93222620716983 8.10068360986408 9.33665279969644
6.60235101646493 8.21397959472455 10.9757526489233
4.46304050152161 4.34657247680432 2.30399932691400
2.03399690827448 2.11823763262161 5.73121004927174
4.04990292975708 1.96564443124063 1.39237755456661
1.56413007715410 4.58992569612875 4.68273969269755
2.33661744933439 2.82616930144980 3.00815710291131
0.670910996434537 0.192835946743740 0.405367471105008
3.13045289139941 4.82790118535326 8.360175260666800E-002
4.43924434659282 4.81720805822955 9.17011920922471
2.51911201914364 2.48697667768494 12.5329369221845
4.79913062133322 2.37159715394026 8.28521977890157
1.94578696840072 4.86806308361194 11.6813776337411
2.70623106184159 2.87182655052515 9.83254724283704
0.870907893641318 9.89822666129487 7.05008958522864
3.61268871849801 5.23023149072210 6.29639690461601
3.90620998368130 9.35986583388139 2.10904317701779
1.93056612043504 7.11246159248939 5.58596403445763
4.49289213359795 6.83051992281626 1.30163895009607
1.52314031033358 9.33979339412862 4.61495369944005
2.20662985987410 7.41163055676250 2.78552382290733
0.583364182318823 5.25188183594653 0.334422367951637
2.76509733104908 9.58013408045707 -0.346487875940385
3.92394584678428 9.50714508701751 8.78890760803446
2.19290551871634 7.36522944676252 12.3804053522171
4.15924188331406 7.08816343403813 8.00642953192255
1.61777185458528 9.78578437692054 11.6295000139806
2.17107498580450 7.94731257357725 9.69962486013128
1.08176184229384 5.20296504953974 7.32630650891577
3.86624283999587 0.447529836679649 6.58880884051680
9.00923109461725 4.65318655960925 2.10231783496666
7.13432928132578 2.39558147387919 5.84432065762392
9.10367492599302 2.11088897002540 1.16059605007378
6.54066889473285 4.63709807951459 4.79108375010020
7.38723685694186 2.76062614275886 3.09011930880339
5.72884976510535 0.262759895088450 0.276002324689240
8.67604989361323 5.44316570669621 13.2929606439232
9.56327094213732 4.54191539412618 8.91725434701947
7.52553044522789 2.57953045364174 12.4365688196340
9.81648824974683 2.16164367294794 8.24152425303954
7.07563149030799 4.99206010837981 11.3671361659136
7.77700169662283 3.03664802006967 9.90920897684234
6.41176650805054 0.439434164970634 7.55073727739221
8.74644289540685 5.10268189338471 6.41022342784391
9.13592760874965 9.54644922682381 2.07383613562187
7.00819116084940 7.13432057198162 5.66443265986133
8.96296842006335 7.00722065110407 1.16871547788704
6.47898719452631 9.56314276459644 4.76623315636822
7.19659611826445 7.76434231297915 2.96570668639713
5.78893896222978 4.97408398047947 0.119059151803480
7.80684927461676 9.57075645206946 -0.264700185909222
9.32477022741262 9.55994800924436 8.73001420790246
7.18546748364444 7.44182441488054 12.3124599471061
9.38148545355712 7.09263603439314 8.22960492136298
6.60070162995129 9.84514021500552 11.2379910054974
7.38716072402211 8.03281056172409 9.53321732633196
6.08812276950422 5.37330763640067 7.26230672104782
8.87280332313880 0.529949499811499 6.56462549842010
4.89621471838014 2.20553020943151 4.15299520166569
5.03504778960820 2.81587608571634 11.2383317737424
4.71234404191696 7.26813438411728 4.06179129594211
4.75989394132137 7.66127273203349 10.8164354845552
10.0403549429841 2.36774878241358 3.93722620777692
0.207731576545017 2.58568706637473 11.1756798575368
9.93575550184659 7.38004355702621 3.91697921062127
9.75156632997288 8.00700770212474 10.9166189081775
0.242593090408304 1.18471922334753 3.87447105921548
4.47270077037619 1.89167322803090 5.02248878589291
10.3383959821898 1.71883625631690 11.2490317033182
4.42665513930645 3.58502444202224 11.9526015969587
-0.123569097473905 6.15043146183542 3.73957223338004
4.05959985305319 7.44571784499759 4.82674441824421
9.52791933066445 7.06010714428017 11.4740444292396
4.41736466812321 8.17900873449531 11.6512150588816
5.02726555412457 1.22503339958933 3.75358142853374
9.35973214987889 2.27903972491156 4.79049913628493
4.88683670318461 1.72602978405074 11.3623494656075
10.0151235272968 3.11134982732590 12.0480538839419
4.90452447403914 6.25748126645672 4.00425837718279
9.31659575128789 7.25538548463836 4.85597182817731
4.73438747906244 6.61282004325586 11.2768903661280
9.16422900957262 8.72941419482196 11.4090753674731
==================================================
Total energy (eV)
--------------------------------------------------
-809.387731186722
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.80031758964694 2.23536846982999 1.09072807286971
3.56471317994417 -0.819533147629770 1.32328308269241
3.826971526647231E-002 -1.36659877997856 -0.804539040647111
1.02143976552776 0.596450741132226 0.386223533252083
-2.82367353116764 -0.246607571166119 -2.85544122940449
0.940999663084743 -0.362429025034647 -0.792869122607327
3.45101434469563 -0.805629492744646 -1.13444013703248
-0.695597897588305 -0.401930844709685 0.324436287978380
-0.191618135069248 -0.281430803153395 4.154661838114420E-002
1.04343960323191 1.67447012360306 -1.41315884249436
1.19846734764225 -1.73795626319994 1.67534041640649
-1.48915060827013 0.525228979091604 -1.166115277348656E-002
3.65861800803880 0.776383005858306 3.06770113368746
1.87663877886895 -0.876513705987628 0.257874683008914
2.01237526091274 -0.215716144665087 -1.072749085191836E-002
0.648374481762749 3.99801000958740 0.598155610755446
-1.10130587515057 0.250395328506305 0.566319963793983
0.520461906843815 0.460318109012133 0.246498310453949
-1.26656734405821 1.53864780897027 0.569757223437740
-2.65393722711158 0.621792446927565 -3.02654986427824
-2.39203496561661 -3.20136032463170 -0.511462340151112
0.765387786905042 0.932168321800587 2.47847257082807
0.181413139605525 0.160736844151425 -0.639681510937959
0.653401023868967 -6.267250394098028E-002 -3.363755281002604E-002
-2.35253930134690 -1.98145206551640 0.852638909438842
0.799112166048888 0.255166638037641 -2.81766783178983
1.25481519501868 1.38232782675720 1.35038037722351
2.79083622010460 0.147705144707192 1.66757037561801
0.269726321202011 1.40870988317799 -0.439544931833121
-1.57351521507373 -3.22603233159513 -0.397935075456462
2.28472300478201 1.62625117389249 -1.07102688419845
-2.60495412094350 -0.574959383554282 -1.29557207257850
0.148007029181039 1.22361918536064 -0.121525326828792
-0.609789884228288 2.24599166329986 -1.29277479263621
0.635201563836133 -0.673819110745857 -3.209241060527368E-002
-0.131874943195366 -0.324534653506143 1.16472013663875
-1.02103605107268 -3.042795976561485E-002 0.991667983794346
1.20862676578779 0.594941322374947 -0.614625800457111
-1.49525191334443 0.812713471736756 -1.42600149452871
-0.844041618726549 0.185752145744291 -1.80078158578774
-4.084783374792626E-002 -0.118091834315970 1.32401524819275
-0.574813279280980 0.268940992434254 1.35876402957192
-4.786777935560144E-002 -9.237561871783752E-002 0.348843618140531
-3.15896890342170 0.327501384422878 0.899554868127675
0.154274010128349 -1.252365863691688E-002 7.174567366688289E-002
-1.99505145977771 -1.24822189295391 -0.428760717195449
0.147311572630520 -0.466319380863394 -0.281313774975989
0.896597109154348 -2.78453420811435 1.23620306656758
-1.06263718609601 0.885598633758425 9.216304295490485E-002
-7.146828150336831E-002 5.371375325538092E-003 -1.97880831448916
0.387188669110044 0.265012230915966 -0.106225723967539
2.04115523297975 -0.456619167201127 -1.18399601974600
1.02670563211973 0.184915247682976 1.57663166159440
0.456756376125701 0.968452939783555 0.625039792190056
-0.324211075418545 -1.04940917506391 0.248784188899754
-0.578126181075507 -1.727779096219994E-002 0.212039292264323
-1.38377652198995 -3.57479742093920 -3.14003604139932
-2.02128292402380 -0.815036206190876 1.02328336971478
-0.299747784916642 0.159977250149789 7.117862366450080E-002
0.478229785056527 0.561032305722968 1.65169986383232
0.649842869704670 -1.96169127482082 -7.189593714564535E-002
1.27833278975805 -1.86733311077464 2.07526719772120
0.189686564879062 0.108075465281941 -0.102491174640684
0.941803679523309 0.673991197443218 0.918024793090798
1.11225007225814 0.113835845996465 0.100206896754958
4.06477351754704 -0.173394979785602 -2.93905076034043
1.73379760809943 1.13944849249173 1.50126017498695
0.113025375080936 0.431364441531042 1.01713331546185
1.744503854813836E-002 -2.18272795767946 1.54722724971420
-0.502190619084455 3.95715529854976 1.98287654618784
-0.781970236995506 0.748729505612451 1.38995427610420
-1.19850473280561 -0.832282940795322 -0.315488742531709
0.368022754082555 -1.165388089048083E-002 0.542521389074444
-1.61565820401955 0.897047141888851 0.390673919970183
-0.923477703477444 -2.07895055045884 0.540144065437701
0.111080422568865 0.194246438367783 -1.27443713862221
-0.380198139602863 1.13696807370181 -0.502949814301917
-1.02776404712606 -1.23269403649103 -1.74127599498661
-0.136662371063344 0.181871717879084 8.670096865972675E-002
1.11926128817721 0.134933995572406 -1.34301860330980
-1.71154743880166 0.806909015386707 -1.95881416211953
-0.219620854219503 -5.706532299970477E-002 0.204452958282745
-2.505613520753043E-002 1.78497823800129 -0.689577484188558
1.01021739893031 -3.58799846377140 -2.50013011431906
0.345130292859983 -4.376832167433837E-002 0.925988491753214
-3.09391361050205 -0.446947095330404 1.56347253753005
-2.11626074374444 -0.575885051832525 1.83797249095153
2.23529486816470 -0.212709631607323 1.11029119532983
2.13685525149546 1.97947575277843 -1.99182332693686
-0.415976156488877 2.78802846321778 -0.725113397641452
-0.615793270265393 2.59667113667188 -3.20317128498679
2.27567943416948 -1.71606724526484 -0.561604683689645
-0.985104079615041 1.32351170468394 -0.634665488368371
-0.630286452348340 0.725489814384274 0.232325998556990
-2.62444180266482 -2.927033002451120E-002 -1.03993819502390
1.38566439902565 -2.35851216679499 0.711770139003953
-0.119743947918793 -0.907882385319411 -0.454830732952233
-1.79250532648504 -3.893694481875953E-002 2.93324634180147
0.588206062233803 -0.924292096864848 -0.391746417647927
1.56876662849266 -2.10344302963213 -0.959348059887233
0.193743633054743 -0.744514693957178 -0.159881002263657
-1.63604157229182 0.544870980103306 2.48560061119994
9.719709729711382E-002 0.354433855927737 -0.540735395024788
-1.26889840160422 1.58644726288053 1.63156941067729
0.949771877643082 -1.07105840732958 -0.693244095083497
0.259371751057808 0.164906605642654 0.228692634193017
-0.121853323276599 0.512175507818341 0.417399740184841
-0.568305571273886 0.564035485215603 -0.659922628534098
0.294863351661188 -2.67806062010932 -0.301241200385192
0.730830406241255 0.650936713926119 -0.613831100080312
-5.719424610191916E-002 0.777447365457459 -1.19277012045689
-0.177895146362233 1.47044861216997 1.40543592444749
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.6477638999314 -14.6888946047837 -31.9886634859805
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.44189010132297 12.2281837510461 -14.0558601492480
**************************************************
Configuration num. 217
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.468189757443341E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1692859386201 0.167422226137597 -0.155527476898082
-0.471523050915470 9.74170564179414 -0.320246697882654
0.343930818667061 0.559984926598663 13.7899990312576
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.37440892825076 0.396483522933373 0.963588324519271
2.33875155631712 0.620025118836488 6.23905119771073
3.91557335447492 2.81540499885265 2.75771053687385
1.41052042790454 3.02606602426714 4.52360791238064
4.80909780665218 0.779723288909689 7.88659672564559
2.24044223274382 1.01140511836627 13.1936575700651
4.30359140685291 3.27123062347104 9.50685064802652
1.88626116449784 3.17399624718724 11.2843866766508
4.47746560990087 5.32228438168203 0.989139355880135
1.99339473070654 5.55649221921608 5.98275903993330
3.82434519294653 7.79747931063579 2.52881249810476
1.51833595169652 7.82332230373515 4.22860197620776
4.53965576977669 5.57362273578965 7.63012579253118
2.23182016046749 5.83745822029711 12.9981303378212
3.73963924482104 8.00672292662514 9.30259414622315
1.32403296620132 8.16944129953611 11.1647026088611
9.39785598860146 0.509383858754765 0.956080192653041
7.28658078636841 0.805402153880259 6.24261880240037
8.92334800740867 3.00328549526262 2.56928903849305
6.46325816404273 3.06115922240947 4.50288506833525
9.98970584412392 0.661269135728293 7.71754005812874
7.31848057336997 0.982302366090099 12.9102202426688
9.34342192227622 3.06090138663208 9.53650514424962
6.82742024353100 3.39222021334323 11.1672528046935
9.32630497633912 5.37960810348843 0.762469492904812
7.21914665327721 5.53064742821121 6.04880720345629
8.86078448037766 7.91193505662164 2.55895881242656
6.38302165251139 7.97977515564131 4.30147347431815
9.69822394776060 5.54052604879108 7.66905786237415
7.21794400601079 5.80538980465276 12.7490600788571
8.89909681208339 8.07313001390563 9.29856929675836
6.48636668002349 8.19037672640215 10.9773530110200
4.42479282590334 4.35229472760324 2.28229266711284
1.99944406039900 2.16529103621278 5.76381613569783
4.07795457282333 1.98450408061760 1.37309085802806
1.43121756810932 4.63981053262747 4.69784747314775
2.30289076822508 2.85338562384382 3.14766066681232
0.631239752579425 9.316290409712617E-002 0.361375691539160
3.08045876225575 4.86705747724274 0.181726718600249
4.44222450082778 4.87804130335994 9.04947417345596
2.62066981964527 2.55739029172962 12.7228569857566
4.83273349900900 2.35352568930120 8.30771921497904
1.87412015267100 4.86890494251491 11.6335355284693
2.69148111513820 2.82264094986913 9.83378706204976
0.885930953055623 9.94942319612603 7.15548025691755
3.50006332353890 5.14878582131362 6.39157501827723
3.99262853166442 9.31658200515123 2.07724401006681
1.82862363184051 7.04434033642442 5.61210999706555
4.54111507543568 6.91978913114609 1.23436672913476
1.65991548186865 9.36258824668995 4.64557846409839
2.22553285149782 7.42964740919014 2.78021635603302
0.676706359254873 5.20046609219812 0.323865118246386
2.69025214498885 9.45864738749310 -0.192507153602271
3.95520298754396 9.54086135171035 8.79126161310425
2.17783574333337 7.33728661890422 12.3345574137787
4.13641056760764 7.16245301268888 7.95835548768116
1.54686912764011 9.71273064600553 11.5698314540078
2.05553129524586 7.99301588258423 9.66943387964070
1.11270144322959 5.30290202083900 7.38979950839709
3.85356007618402 0.533574885669003 6.70431715317031
8.95653545224630 4.55890080657925 2.09916124507069
7.19302325577115 2.38711927153970 5.83744213003402
9.16848416099258 2.12160789417825 1.11552008135437
6.68834897448865 4.77774192633879 4.71660939273425
7.40944227205117 2.80256494789490 3.03640135654213
5.81008291525748 0.245253252035055 0.181204243834779
8.70702625055321 5.38676959030498 13.2661901078006
9.48977757723294 4.62581827939698 9.01537970156776
7.44309306975392 2.57461943914389 12.4388889529055
9.99860848312656 2.19241040914139 8.26542463649007
6.97487941373007 5.02280852730006 11.3680199741849
7.68999376387775 2.95428962188908 9.83860118705586
6.35439005345268 0.440114998603225 7.44929275961843
8.78125045076070 5.15019314376407 6.34934803299975
9.07974421830777 9.56015179830322 2.18740983509461
7.10637986367448 7.05199669392788 5.46699069720360
8.92053655100348 7.01609043458105 1.09485504213464
6.41693898002230 9.53725680790100 4.61415317618420
7.23676577599316 7.72877377957813 2.92299039051897
5.76544859951666 4.94106814786180 0.132827189617800
7.82220360263456 9.66292395872605 -0.394760702527226
9.02729055798855 9.56358138391016 8.68801008653176
7.09684162373273 7.38431589118147 12.3318398106134
9.36395026463101 7.06748967190508 8.04830591209116
6.60237496919119 9.78143535011972 11.2511309098393
7.23343868097983 7.98947819409155 9.52228536670905
6.13942936954449 5.30601036636575 7.29704505254621
8.81868025813992 0.563178935441380 6.62269131632198
4.93710306715807 2.16117529186263 4.20293330288827
5.11304826199692 2.95268493644716 10.9882219243182
4.69511006855708 7.33094348932182 4.03342043388376
4.72140453234121 7.67096851719966 10.7847066553162
10.0010917421090 2.40527252665579 3.84734869740123
0.260420806907875 2.42678020567132 11.1448502178317
-0.236053707182399 7.27913170080755 3.97440105277915
9.73155754868875 7.90847184478784 10.9260641089112
0.148785967032933 1.23060036743000 3.71676481999569
4.32115326909086 1.95699983223777 5.02534207544019
0.598180787644728 1.37234828609364 10.8695542217320
4.62790795473773 3.48666325785265 11.9072860847592
-0.113729214330089 6.13493175199279 3.84376723392219
4.16837399989778 7.21468747284008 4.93999417015842
9.43171008938085 6.89467193468807 11.3687299462144
4.17826418886130 7.93358271945182 11.6292711335126
5.27174834462418 1.12859842090298 3.84902822912036
9.19310814725457 2.14437363295202 4.65215597321935
5.09063446194261 1.88530404709955 11.1902215439774
9.72984159685269 2.57013226878662 11.8341544439712
4.85785497283505 6.22391198453336 3.76334415420276
9.44032883120198 7.56713923301206 4.80115211384824
4.59274422029036 6.57241886183962 10.7198773947662
9.25509357236141 8.60682733562030 11.5774499082480
==================================================
Total energy (eV)
--------------------------------------------------
-810.810641632950
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.771216080131791 0.448860287092288 0.805303415102060
-1.65835193033260 0.529703003061981 -0.631876761428652
-0.460934607990130 1.40418186831052 -1.524510724798840E-002
-0.767866191449523 -0.846977122489338 -1.78335424233675
2.66131316567387 -0.275462629363298 3.17979824549379
-0.389785615562510 -1.92068921585713 -0.955826489087847
-2.88196686636526 1.10126237810258 -1.02624155859663
0.950183954416904 2.07262229146896 0.541957222733561
-1.24501023488477 -0.926850981238277 -0.599371246775140
-1.52137471748248 -3.47886782482042 2.07615905019017
0.459105792575386 -1.52197624000578 -1.13955580261145
-2.30415848575824 -0.589256782364887 -1.52960469171785
0.417604606522888 1.81560416573779 -1.14768394877164
-2.41239616601915 -0.329698148737462 -1.09203663800455
-1.90363613808834 1.42084420882841 -0.282622315790253
1.76243982627607 -0.731346211267152 -0.560302792093086
0.409814907707690 0.369158096777138 1.20307253039335
0.518588339292071 -0.592864550111153 -2.12304806315933
-0.343173414923818 -0.823475367988806 -2.30584837402360
3.10130436867908 1.74777757098212 -1.80916820701176
-0.591592902012947 1.18772178565976 1.71994409666717
0.688422296978677 0.411780674732373 -0.702057101506273
0.338733026215060 0.257042574355485 -1.20575934928792
1.21449174980308 0.132785172795833 -0.799594315746722
-0.653529686473199 2.09892278349495 -1.59258997621003
-1.06138406937253 1.06358863676675 -0.495038020797338
-2.88863502351229 0.815183575840469 -3.64525809016162
0.708919710535808 -2.35924313008826 -0.363860502872015
1.03352691941186 -0.656893051504537 0.537873522122882
-1.441688077476356E-002 1.06400591796359 1.13236668101892
-1.11019646042859 -0.519181308145282 -1.06440472123634
-0.420460081740466 -1.35028789644097 -0.136155795478726
-0.129079507745658 -0.518296581820418 1.29366904890824
0.654968342354426 -0.615257091910250 0.798796024029581
0.373987342590762 -1.77786505235153 -0.717380321578074
0.510503971976448 0.900557572280499 1.85566662082450
1.29299972724248 -0.327822957537570 -7.923865344699926E-002
0.907112996820634 0.738607117207709 -0.294863813983628
1.88508152928106 0.522929209182223 -0.416378099802629
-1.04247980582574 -2.36342838161711 1.47693414698173
-1.06365758561307 -1.11108944677628 -0.870417860871169
-0.108658455518581 -0.429704586264616 -0.788630438498107
0.907894737901998 -1.22818524684270 0.893543573690504
0.186267974473060 1.09280097968779 1.13842252976280
0.197033569276022 -0.479181322023587 -0.945472846612813
1.69313119465653 -0.345031101380392 0.645301329675498
0.195480504843046 1.44497969431570 -0.717816628421861
0.978384549452717 2.25691844564398 -0.518337205619352
-1.37526045124505 0.620376920328870 1.54472132476027
0.400832567229628 1.33257241789377 -3.113743204853783E-002
0.464817075020436 0.334613900405446 0.622006258986754
-1.03644355300133 -0.349300565534509 0.341684168864585
0.751797460803489 0.934965571070809 0.230484065505634
0.222483854163782 1.15131077284962 -1.675143279099438E-002
-6.252315902011743E-003 -0.419890275784150 0.153405588507882
0.242757460215442 -1.25074856092910 -0.301551394854589
-1.388414885480357E-002 1.96145619677491 0.474828057995006
1.24212390863371 -0.701011792922776 0.437071477678053
3.627488641967148E-002 -0.232508056174571 -1.20778165617549
-1.13197229900648 -0.443583662110803 -2.31866957629685
1.10743795006563 0.578208555356122 -0.140190667862895
-0.382914638746443 -7.785633776734298E-003 -0.662498011600821
-0.210134006616855 0.289370733214243 1.37725408936966
-0.939988055365488 -3.68368704887459 -0.480212280980858
-2.80724535732531 -0.250063028082688 2.50725296738867
-2.20571781175712 0.169504378901985 1.01797561206085
0.458142278975503 0.838108301122881 1.12399311219958
4.019902377277381E-002 0.145166337336648 -0.420698344750008
0.179647205440727 -1.12827071741782 0.698144497243414
-1.01548483044991 0.912568229231411 0.483492356403785
-0.240291934585434 -1.17984284330731 -0.318585230052709
1.26437377736160 -0.299193566401257 -0.177553715164692
-1.34985504596612 -0.272687761077917 1.13907873136642
-0.429615757046344 -0.119325712295984 0.846931501044238
-0.635155325275296 -0.881796399698360 -1.90429102749185
0.162155971425311 1.09192860920113 0.804677440220208
0.901250905446320 -0.961174006111614 0.906557388148383
0.474128923866658 2.53168287622896 1.72317165354658
0.727056928765683 0.345188183754440 5.499978264224373E-002
1.19419858093450 -0.413061798630812 -1.20941228982357
-5.147509009952953E-002 -6.882519575000182E-002 -0.156565055687380
0.831689564503118 -2.430287003759497E-002 1.971168740461936E-002
-0.194591050690095 0.639073723583114 -0.958925257684871
-0.606398582625438 1.03464093655718 1.14361424483816
0.202416750419651 1.39844459913010 1.21262674248674
0.899548062799880 -0.905215868375116 0.707132041270637
7.873176194985386E-002 0.381448076943620 -0.942184922012858
0.983114356086227 -0.746642989450823 -0.810754603230618
3.979479153357554E-002 -0.310173800277416 -2.71848203774166
0.351333993597827 0.708159153736522 3.64536065077437
1.19383496640403 -1.55256249155797 -1.10553337127919
1.04315487365820 -1.27484705464182 -1.55624065512784
-0.623528589273949 -0.281496338800991 2.43480677500882
-1.13141950486316 -0.943492961985203 -1.08356070565542
1.69117230339205 -2.05490163169126 1.78720096302943
-0.295229526874370 -1.98152939461563 -0.200275131572443
0.188801089386759 -0.113069318783887 -0.223399203723412
-0.864413677290630 0.129878916111191 1.41179806709660
-0.721530631178589 0.770222881574390 0.373473457644556
0.548208318698680 -0.855830296918108 -1.38643502255489
-0.206795444602682 1.34057677698206 0.284650642905356
-0.898851370399390 0.447351028661869 1.26752051409361
0.767281080741050 0.995892180331589 -0.601980031232391
-1.10948334557044 0.796173792757174 1.85746579131647
-7.243964555555149E-002 1.07909568322138 0.304819730987110
1.68016343444061 0.745537942008465 -0.742918586903845
-0.333484498223535 -0.506981599066030 1.353838545704108E-002
0.552902246751586 5.762599330766165E-002 0.443735641805280
0.171207100195693 1.01129717921586 0.327174171161579
-5.889761001032984E-002 -1.247535678711739E-002 -0.149108301110148
0.594333282040124 -0.166108286874703 0.408481905394460
-0.574518128094971 0.858921116350889 0.763309491091235
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.89065353372908 -33.1173007595364 -39.6611697683429
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.38547507219442 -3.47148444027065 19.4100396173747
**************************************************
Configuration num. 218
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.372798090121042E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1587399624783 0.159960148679516 -0.176031927118981
-0.471272849138011 9.74740365247233 -0.300858473384227
0.343525693603111 0.559325305777013 13.7737554324401
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.44168917728563 0.387340793242994 1.00595976411503
2.26845566274236 0.685218244659900 6.28019631519226
3.94148527971056 2.79995140524653 2.77380247608302
1.35965897702215 2.95948008189006 4.48172903617151
4.85689805281402 0.718664577109249 7.87764690926113
2.21081319806386 0.895138265949393 13.1059228604547
4.23995911031723 3.25983793056914 9.41913703320066
1.88469769880295 3.21892666640079 11.3639991132797
4.46936914627137 5.36077584171974 1.02649132248639
1.97880254520462 5.57913420337730 6.05716968064350
3.85635407453926 7.75291694576391 2.64220516033663
1.44348641392119 7.88583757197841 4.26155693226763
4.61375679186437 5.63895319045978 7.59093669374620
2.15781799684193 5.85154470408184 12.9919349649759
3.77282851364211 8.00618744215999 9.26937539289438
1.34835452576532 8.16987606980342 11.1398058318493
9.39262460050616 0.477118918026415 0.946767071496134
7.34016285594357 0.719002392165892 6.10162391767111
8.79864311766466 2.94872796099081 2.56266755836837
6.43960898465114 3.08843065254065 4.42779209115910
9.99558671084466 0.712822909592601 7.82906232827238
7.36269533287622 1.01447103622888 12.8140542146962
9.34627082829499 3.11823061019018 9.47260277272286
6.91650847994020 3.43156310975873 11.0435602221139
9.31844095106320 5.40831619050224 0.747736332956065
7.20819846447023 5.56121414391544 5.99383337046949
8.87587940062497 7.86682531455192 2.41222370054934
6.52270678911242 7.92016502680707 4.26486335149147
9.67940853557438 5.56860741576208 7.67323124156645
7.24991521198806 5.84965282165741 12.7881283779179
8.80988060969663 8.12711163976144 9.25420606368555
6.33363838492695 8.17408438322940 11.0169092335050
4.44330895944256 4.43380992406805 2.48901855764680
1.95018565314183 2.30282342523448 5.86217401886682
4.19559839324724 1.87463009680639 1.36843999704335
1.42959175719434 4.58818436434709 4.96675290972538
2.37588194243230 2.81485925225596 3.26206483205780
0.648566399440677 9.605838129474063E-002 0.371217899713710
3.22807355439364 4.97397399899115 3.810278652129886E-002
4.24825194381754 4.78862403061164 8.97858047799798
2.59222810167866 2.43455549160919 12.6872256803812
4.81818177069869 2.29058788882503 8.26523587109611
1.87818695715259 4.76247636432539 11.7508904924926
2.76287673389150 2.94040510202071 10.0089688940854
0.842988996363034 9.99339462584178 7.18306399954182
3.56785314391408 5.01167275537463 6.40268922713135
4.12010742577288 9.42710549528791 2.14537008330810
1.90433825892945 7.14725691020088 5.69327901832412
4.50183574600135 7.06822856036706 1.30620904493412
1.77406562328452 9.45202843281441 4.63035225670828
2.28555696180715 7.39545890306721 2.84742395144197
0.662213807112221 5.11976949684580 0.348708605479512
2.63512373937039 9.46657106195978 -7.547612319812187E-002
4.01811351939846 9.58056092097179 8.85016554675309
2.18664422193989 7.30874449101413 12.2938853798862
4.13019966791983 7.12813631454445 7.86905547802549
1.45695476459569 9.74627192694403 11.5067727752696
2.15817002824483 7.91169408530998 9.71197123042486
1.05719431366167 5.29567262876217 7.34065983786266
3.80367189868542 0.602697233969211 6.70866417663718
9.06362782314512 4.58649566534891 2.17091894135221
7.16717710413402 2.36347798759196 5.76157349368489
9.22253839694461 2.08810131273510 1.27734775448752
6.76889526083966 4.69253805240372 4.64829353077909
7.28870479668344 2.79827258811141 3.16093146832931
5.78192876645200 0.111290180259387 0.158412297723444
8.75747750498719 5.46058176015817 13.3230417234146
9.44229444253348 4.67357782460663 8.96197988277656
7.44559880789514 2.56346448862058 12.4400186892564
10.0506521362044 2.19404698299482 8.34474972617523
6.81502925114884 5.02007077097150 11.4314786960506
7.76028969726920 2.95535410428053 9.74695803622269
6.32239932994217 0.441056631024272 7.33883858458627
8.74485694882456 5.19507644002841 6.38923394195383
8.93703407007930 9.49014006209688 2.10078970582248
7.11888890754842 7.11588129291283 5.50023609145744
9.04932347583233 6.96883068880224 1.13146255948260
6.43347814782349 9.59885351315282 4.56036167857223
7.38398047777855 7.70787716608687 2.95220644373676
5.76101850054251 4.97284471023641 0.105200117277286
8.21465116410765 10.2291897970047 13.2848097686184
8.95714199100574 9.71534013789734 8.86450579428944
7.09659287223479 7.47131352716507 12.2738532288007
9.26315685933570 7.10354836921246 8.02913705906761
6.62517832849020 9.80756000295306 11.2899964870363
7.15724876018137 7.91805479317256 9.53070743123578
6.12594923262564 5.24441666647398 7.28746403804793
8.93360328317904 0.508504146908444 6.57772401638059
4.86378704246257 2.18789101578683 4.21626891279574
5.15820463341558 2.95618826788394 11.0740858902454
4.80379439227496 7.29019166421840 4.18321323718409
4.63504501505967 7.67185609157418 10.9487349246400
9.98126015332442 2.34813730724484 3.98182296295448
0.194514958675949 2.38670683576690 11.0427220694054
-0.137697420413337 7.29196220168610 4.07348540563787
9.69694795915251 7.70412004394582 10.8810050842625
0.181248995257552 1.26759757961606 3.76646699578431
4.15044545348455 2.19450220799804 5.13268916669269
0.580174947865407 1.39154451294026 10.6439773594604
4.74179536833101 3.46183156862845 11.8709771532170
-0.126363390861150 6.13629130462988 3.93800229556553
4.36795233293947 7.27207303683146 5.15644587101875
9.78411343012137 6.54007658199784 10.8279378790968
4.12407613105821 8.20032462098775 11.7211025071612
5.26602297925024 1.15573481643662 4.09728384511603
9.65818146054966 2.11575115659972 4.99520683236750
5.06802039256607 1.97949580779936 11.4604024114295
10.0330360423014 2.56158070464402 11.8722542777478
5.20503647511443 6.13895094922559 4.03959893234916
9.56669424885439 7.62992169041894 4.87891767518680
4.79026904987956 6.62264472494320 11.1740580451320
9.18192562136429 8.20739562438891 11.7137801282017
==================================================
Total energy (eV)
--------------------------------------------------
-809.592100112957
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.457016523512199 -3.19308139074837 -1.02805264074281
0.318347153421548 1.37957742776672 -2.06647909677486
0.159371190593656 0.421384318419348 -1.09339678806161
1.29014945124783 2.79776120221325 1.65975308650305
0.555552384770203 1.27597068166789 0.558149457730647
1.31070127539123 -5.007331981131014E-002 2.12816494459181
0.598349174533341 -1.13554043162503 2.86106059887454
-3.823984152036439E-002 -1.96936576714797 -0.862570832921676
-0.117904133514952 0.356080873923018 0.692687823061138
2.28729928235903 -1.20403023354940 1.24913045047932
1.31288223053723 2.65563859683191 -0.316516620223196
3.46923047694499 8.996029696026162E-002 -1.280266652556539E-002
-2.72143960314564 -3.08831391840960 -6.525778021831620E-002
0.604288245377850 -0.968139237576541 0.245696652473590
-0.799211622325360 0.133866327258631 0.791156979749806
-0.311509640718269 -1.54453598015642 -0.708924099144931
0.385417610260073 0.430360021874187 -1.07325810976101
0.885458758387080 2.98500470563606 1.73197123440824
1.07777500056292 1.37863970461609 2.40953801243605
-0.233874759934436 -0.197798445361663 3.38634634508166
-1.92561841870216 -0.588269138511198 -0.626195028650917
-1.70510792970643 -0.650606252963590 2.76213858673020
1.06853805874235 0.365238509956619 3.188874444960464E-002
-1.62193122850381 -1.62259254602089 2.21570656910092
1.34079181239819 -0.175999607307006 1.79705280355039
-0.913846335614678 -0.752598393428571 3.252069631848842E-002
0.950183690456468 1.51195477826410 2.80615822689016
-2.28075485460157 2.01636540855605 5.814662632352015E-002
0.800198215151919 0.987533358168522 -0.876794027834124
-0.846936738689869 1.61278846340439 -1.27784668438056
-1.22078944939952 -1.03256833995805 1.05779585795340
2.75119458299723 1.71364816567191 -1.45816632419739
-0.494496031832122 -0.144202764996632 -2.17809551835262
0.529807217577978 -2.74578028594109 0.772104878533727
-0.887168503795002 4.59289271785904 1.67146039104927
-0.921610361475454 -1.64251504707451 -2.54329447379252
0.778894575253879 -9.189525816522941E-002 -1.86608316321531
-0.290511234708492 0.589258737570531 0.178425782768778
-0.962452051746828 0.338581074055502 -0.490301899236025
0.525968903841647 1.53394558839104 -0.881134326789554
-1.09144747455370 -0.224924012845300 -0.624087888297909
-0.309595149659623 0.616310486863696 0.323059561835744
0.242647595436735 1.99351750163550 1.20067209507375
-1.47332415072562 -0.177213753488532 -0.328553164801724
0.221062420320832 -1.11260395150590 0.112871428360831
-0.231927900495736 1.75918198397568 0.497998147790017
-0.555791384335959 -3.03291457479826 1.90226798804179
0.674120980753997 0.171303247432337 -0.719773557379454
-0.110833520537179 -3.47358720715029 -0.208911901958932
-0.910300359253121 0.466487213967283 7.641577666934267E-002
-0.909694812806803 0.807574655540886 1.40673512732649
0.195382805203171 -1.649487603700265E-002 0.159127206935208
1.07602344884645 0.791213349552632 -0.285009122881801
-4.024687638132741E-002 -1.06452036400348 0.785848485372004
-0.598773272665444 0.171928550414059 0.273026984082256
-0.106567715151270 2.04246232959435 1.62069115795670
2.685052364727701E-002 -0.336114266674746 -0.748215034062217
0.245258991766502 -2.854796601682670E-002 -0.315393683619230
-0.648447051755739 0.250195683783584 1.49493961871027
-0.580812374908760 -0.760708438435513 -0.719000510819849
-1.096848641263170E-002 -0.995572573594045 -0.759443607135394
0.140657684485527 -1.12035044205613 -0.245878770966040
-0.515153427332293 -0.781976904397608 -0.937278703391925
-0.497653443901189 0.512468223824655 1.27805197546755
1.83747628369927 -0.927709067137287 -3.80341120531973
0.982246024488200 0.851991168934265 -1.23628721770402
-2.18921244015943 -1.960030935494077E-002 -1.35613313697055
0.150122115137971 -0.530777797692114 0.888485455118708
0.585140430603686 1.45358189179620 -1.05605946721676
-0.628316610656400 2.20838581737129 -0.764332213852983
1.69181946387437 0.196564900580703 0.155891936655945
-0.581108344993849 2.941121491370283E-002 -4.962800593197780E-004
1.26592514564791 -0.909305659492515 -0.117906241857299
-0.852316597619067 -0.295749825241640 -3.329562665362118E-004
0.225176537616130 -0.416005567879500 -0.954569350689800
1.17253633230441 -0.606457748018214 1.92080457732859
0.332133217570730 -0.689064709656891 -1.50851231872592
0.615309748494035 -2.21803620196129 -1.14478861827126
-1.06022011894403 -0.699853176044426 -0.487631564650850
0.395980310881300 0.127877694747403 0.951831401781225
0.634943917063222 0.473548269519248 1.05296564869947
0.794062314022205 -1.15368560001070 -0.550624736106039
0.549797721056457 -2.24774714700857 1.25103669025910
-7.606679635326598E-002 1.08463379341677 0.694963211054436
-0.563729097432273 -1.38377629026122 -1.70428192760661
5.344730259041947E-002 -0.138779814223497 1.12099714411207
2.36754043652075 0.880813398677185 -1.91568239123521
-0.621984705297514 -0.248966851515512 -2.916757151533623E-002
-0.680294248925848 0.346571062892785 1.21971152643690
1.28475900842463 0.269135230124963 -3.54243555247606
1.76039910124681 -2.22591150159043 -2.25059176971045
0.338444514774126 -6.803705166675299E-002 -2.52937366887105
-1.77795823133445 1.15097889001674 -1.19573014703923
2.57381220503143 0.564733217853386 -0.642604265347310
-3.89083446388506 -2.07365039274428 -2.11014337575128
1.78735698662926 -0.375351322611589 -1.61937091610634
0.349298218033465 -1.34660486959380 -0.467533532121275
1.35773128928223 0.239319995224829 -1.39560070364746
-0.720805505812176 0.890263711885754 1.04063457825340
-1.05503274610934 1.94404562864402 1.67256580922349
0.374355845466801 1.49384998243074 0.447109390426960
-0.690053858137860 0.399094670597122 0.717188183719965
-0.436858188276441 1.76655496533249 0.684006940077783
-0.621550125228424 0.272336326700033 0.742839189348817
-0.417470836736401 0.403907064367854 -0.143025733026175
-0.954526852612155 0.178798719717514 3.478833995904281E-003
-0.145979100204768 -1.91609081996133 -0.287470387509525
-1.19994218151485 -0.471302678152096 1.25036731385861
-1.39309818812164 2.16297151026076 -8.210810699108749E-003
-0.603742351081988 8.010317683289461E-002 -0.101267798706880
-0.683821505878558 -0.644858424281405 8.413446362588230E-002
-6.514896986641375E-002 -0.661461649844129 6.756493116124776E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.9043404720403 -31.4699028918083 -34.3437991462391
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.84292519426331 18.3086495623156 1.59348136749500
**************************************************
Configuration num. 219
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.372798090121042E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1470318534947 0.158815576768306 -0.187423541459347
-0.470859803995450 9.75210215569066 -0.277177488556650
0.342956844937830 0.558399111726398 13.7509472916240
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.44091897400080 0.265304108085903 1.13091317220546
2.21926328627658 0.655930429502425 6.22593000324585
4.03995015668774 2.90924021006280 2.72992543319081
1.35098139068217 2.87984675838345 4.48769089665336
4.94231864077827 0.732678871581652 7.85203601480222
2.23747198376247 0.851756413109230 13.1235245157384
4.23149846723256 3.16712561056297 9.48932723831063
1.87490453073959 3.19095239270186 11.3559304980731
4.48268816430926 5.37279081645407 0.999069648037736
2.03894845980731 5.53910353219294 6.09849193423478
3.94386320500200 7.77350786761557 2.68743749352612
1.51063611032674 7.91736484645939 4.23956577077162
4.53056436323734 5.65993088942967 7.59379012873286
2.15761724365997 5.84759066518768 12.9946315248306
3.77799755609517 8.07723079256960 9.28632075436612
1.35695172424326 8.12023138356158 11.0956340607190
9.32232479781945 0.450127433659290 0.900448640124861
7.40070824664650 0.815547569373059 6.07167914059140
8.83135693066215 2.96309113804901 2.63186727814669
6.44746369070517 3.12233969161428 4.45787265419123
10.0161205571151 0.752229054373614 7.83067904409121
7.21318498802539 1.02601259349419 12.8832755115977
9.44187118819083 3.15894623527093 9.48206775659140
6.93025414332616 3.44467192788084 11.1156022610085
9.38248841798547 5.31531880367746 0.830011267664456
7.22005942770896 5.56951273913318 6.03165606201655
8.81909235486658 7.86124938686818 2.43631703441985
6.53018761135787 7.94073829896413 4.23567346654037
9.66112048850519 5.65559384496760 7.72867132622098
7.24021913710338 5.97632459424660 12.7576153795287
8.81094733275289 8.10972133341569 9.34506166539194
6.36403061947726 8.23111048471989 10.9544334578005
4.44333869832214 4.45836977688733 2.26201183533477
1.93780091423345 2.12262776779954 5.88095782210595
4.30336173575497 1.98133934337464 1.42090623383867
1.29422309958573 4.46762853799346 4.95419943635379
2.41478595512918 2.85462537836012 3.17898169007865
0.699146858833704 0.228770760968306 0.393004257022999
3.28663754210375 5.17006763719760 -0.126569966862488
4.10800057756524 4.70306310926123 8.84483556084881
2.54069104442334 2.30354753425406 12.5060015001810
4.74274920680658 2.23420591128312 8.30468859110403
1.90229427061604 4.79345552048794 11.8378203458630
2.67911766508464 2.97034339192667 9.92110216341012
0.800641441393703 9.73923747332684 7.14843713822212
3.51755569445190 5.17963314332656 6.44454175083785
4.22561678451238 9.34175553021250 2.32364262792451
2.06025665067559 7.13695720927984 5.65233651559917
4.50348165484860 6.92209302517429 1.43130574200617
1.64253099060072 9.50725186382106 4.63100853223020
2.33780156597415 7.30646581504397 2.93256245693395
0.638628532418600 5.05580749999058 0.396077685048789
2.75410089356502 9.62836115846733 -0.115751114764404
4.10209362572838 9.62503656996287 8.87364424002044
2.12603728065171 7.33713435180031 12.3676497801124
4.06976234688917 7.17795044027643 7.99255586421501
1.35868096174433 9.78428997224415 11.4007011781713
2.26020439349118 7.87653279613352 9.77833233537543
1.09503360718507 5.30095322347599 7.46950891147248
3.84639278943699 0.744149590300667 6.63641749553662
9.10025592383650 4.51768000412875 2.26144936769322
7.07525092544761 2.37771116849283 5.76377388524777
9.23996657689263 2.07395918623912 1.25283251553898
6.67859094393059 4.66044789100973 4.76166440942753
7.20647018936123 2.83005314831943 3.02841984438343
5.71711541852690 0.138961426181766 0.207128834541503
8.67634053970183 5.57407850123822 13.3205728879170
9.33270815333267 4.74381941416126 9.08516349701866
7.43745604541119 2.54331750568287 12.3229763542000
10.0758529245814 2.36083169183508 8.21487192108194
6.92808667860787 5.04434867821209 11.3989892882454
7.80348087973986 3.05599196881174 9.70606433669477
5.95951314903868 10.0729165798382 7.05279801874860
8.72910905326762 5.18014201593085 6.53600117526957
8.89562698759353 9.35654003691067 1.96447105263304
7.23126412792868 7.16706891380410 5.59548599229476
9.26720818905754 6.90254957139530 1.10804330039299
6.48080701918603 9.54702998823732 4.58063226809457
7.23961090949088 7.66591001038919 2.85519930038790
5.77349537902905 4.96287502538439 0.180962515018798
7.76198887337072 9.67586539141261 -0.382009367696003
8.98985582615372 9.74320409769764 8.90661762104308
7.11280338202087 7.51380156437998 12.2530663305097
9.25749690935882 7.23726808229427 8.05511170208474
6.67236194787171 9.82971220901581 11.2172039805025
7.22598010654154 7.73901852836233 9.64994232824249
6.14568959964783 5.33779793718594 7.19583602082228
8.98398302251150 0.428251741873039 6.54027174444229
4.77114698101334 2.33034862098206 4.25737293520228
5.20057541978886 3.02257352095708 10.9106163192116
4.83370396591292 7.29205410445037 4.19237094948043
4.68840408251557 7.64297342220653 10.8950082872166
9.82047515858260 2.26317009047234 3.93562915441542
0.223241584966729 2.41092696928026 11.1811771739431
9.89823846762033 7.49645106919423 3.82136050679320
9.87674832623790 7.65720397495302 10.6859468545763
10.0519608339808 1.26887761166628 3.68715967531268
4.18765181138893 2.43136686133068 5.17339785282545
0.224522335192685 1.37106651889894 10.6488529841059
4.73136302200937 3.61367028735674 11.7374647516544
9.92762497348177 6.39017218941250 3.60540094705746
4.32630705591562 7.89477974853576 5.00273514808620
9.76894872197720 6.61506998742727 11.0620319666608
4.07863854067501 7.99445596492159 11.6765432468660
4.96520393621595 1.25255623345271 4.05799203551115
9.17152906602577 2.37097564922894 4.84343980765481
4.91138543889606 2.02616796472693 11.1174037062162
9.75043493525024 2.50015502179160 11.8914507931846
4.69283225278240 6.18073318545836 4.08381639364359
9.32676447227504 7.60510855993468 4.69603270562201
4.68947568789101 6.52391156417614 10.9318132154305
9.52370918682940 8.26283967808379 11.5145436752728
==================================================
Total energy (eV)
--------------------------------------------------
-810.246898402194
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.417487636937895 3.88945725704475 0.498420363806068
2.64387535299813 -2.75226473542782 2.67869964781874
-2.20305294385177 0.347044030326149 -1.582106884822901E-002
1.00957023346839 1.12170212050961 -0.140710484191433
-0.308530733166531 -0.268231505523288 -1.26637067089637
-0.567672473837325 -0.506189108069452 -2.24411706606365
-1.25158373720330 2.92852443410051 -2.13584643613313
-0.257389692322939 0.403227619235337 -1.16386767332645
-0.996325680706410 0.618928360545605 -2.72109706860287
-4.07315972108644 -0.479952151766000 -0.598323424569784
-0.311015213237148 -1.11260962836927 0.498917751686050
-1.05860079729297 -1.77363300395048 1.25757645681432
1.16210809634331 -1.28738353752404 1.53155148931692
-0.384723714493761 0.492619245712365 1.58926150880999
0.576246620892412 0.225273950200481 1.89002253665249
2.00681069776293 0.819154288014898 0.437535753002776
2.83623380719580 2.51124174122903 -0.594255138570665
0.373619384741388 -1.98711322535577 1.66175141511642
-1.10469067056934 -1.13392977953981 -1.83469646843984
-1.01249180458274 -1.74809373670691 -0.976594001250322
-1.15294714322761 -0.470999145920670 -0.669013776273391
1.15426379601106 -1.39402221197607 -1.33195938598790
-1.50776253090449 1.32597737659606 0.790163144848392
0.181484108826139 -1.824216644978291E-002 -3.36629483285732
-2.58272860312091 0.619120626745839 0.230883289102253
0.151348395094148 1.05665415966791 -0.723182118849859
0.329986825423260 -2.30006816959792 -1.20975417534780
-0.849484186160762 -0.713036309165066 3.17423356209612
1.36655102031765 0.509508759084021 2.01649387655937
-2.07253832126183 -0.809432064311405 -0.234896740197924
-0.796015933273222 0.581245019134240 -1.67514308482517
1.38552985794163 -0.158946680764645 0.874622515660932
-0.799613380598497 -1.92795553910550 2.36577538576121
-1.58187661043529 3.50942308741946 -1.86158938890129
5.361797374819547E-002 -2.18307802458658 -0.160555601467162
1.02064791912623 1.24389631955715 0.909769609869243
-1.00125413726914 -0.165150217125116 0.375481083672069
-1.94797185135089 -0.403805164653878 1.11169654758840
0.190196452297949 -0.436640305883840 1.00778574084502
1.10711546766669 0.150599075181652 0.258804323651472
1.16346376195871 0.535327791788758 1.28206331801495
0.685115479508115 1.23386399922818 0.223831657517185
-0.206222078209320 -2.06671436423162 -1.51005142388622
-1.32597408491192 -0.322540177410017 1.03123683963441
0.607177186333849 1.03045769376121 -0.143695720944307
1.77333517784369 -0.910687457125605 -1.08092334049216
-0.988738542552533 0.163003418715400 -0.947556542617270
-0.726682305769054 -0.469244333696852 -1.16826630149951
-0.142291001564200 0.473356519836151 -0.327530814453140
-7.537329825997269E-002 -1.25975784792010 -1.71480302787846
0.628751604929909 1.76441402018873 0.121871106234981
3.78221527120063 -0.919254210856935 -1.46681727378657
0.193300917485555 -1.23967643531898 0.571533499464924
-0.299174893178807 -0.851374901956274 0.556566041403885
-1.07703809339840 0.945801251249353 -0.435704668999248
1.01505014749496 -0.704521288946225 -0.981741553861716
0.894424106471189 -1.43927181288879 1.71662561273184
-0.771561671565924 0.136719918780141 -0.838359291552780
-0.203386412916987 0.726531180490951 -0.592969898828407
-1.04081601058102 -1.88302350854586 -0.120837795608446
0.371817603548588 0.829543862657390 -1.32653395256499
1.33643220423966 -1.00143330601008 0.517931689220457
-1.13117185413428 -0.180364399370563 0.574794161369584
0.514431593712192 1.91012646016914 0.507064213298657
1.18817715513872 -0.258265676157645 -0.275135645229054
1.20907927487124 3.874998099547611E-002 -0.961701429152382
1.01270014508458 -0.389269309431416 1.09358501965446
1.81752441732702 1.53342443549823 -1.19566608940940
0.662022520171484 -1.26273781695605 2.44965773553556
-0.152947462732532 -1.22623012423847 -0.823113344600626
0.765066063516117 0.510433541651125 1.07650020802018
-0.839904645730797 -0.813889953427632 1.74945514076185
-1.479675966132738E-002 0.659166380349304 -0.142760389566563
-1.59067234477759 -0.621676304023069 -1.67646919097630
0.238423758045430 1.75822298321093 -3.522853677587217E-002
-6.316805759811621E-002 -7.384354307153261E-002 -1.30112547443417
-1.29786114890405 1.72721869329782 1.90994329900914
0.779038415365281 0.528872213836352 -0.157260365886774
1.15233490442013 -0.681807063119747 -1.36713911974343
2.57178076311430 0.522739727185749 -1.72808661513954
-1.08817757454190 0.241382889753193 -0.985078977875205
0.339369562565184 -0.974011227266049 -8.287775312882786E-002
0.146268817033279 -0.480674564936054 0.829744924639690
0.467882991267669 -1.17192276298322 -0.743624201085918
-0.777036119018162 0.730803456554804 0.979901286944903
0.382261685747959 0.797027088930347 -0.340255755848223
-2.43215706213738 0.682477509765550 1.25645253523091
-1.23854641346224 1.29863623547623 6.785984162418217E-002
1.89392033489165 0.438975301923096 9.877532003540863E-002
0.132350097003596 1.25335684668972 1.93714804891855
-0.657118390520909 0.847639429583462 -0.209164321176565
0.156887892161210 -0.871204952878306 -2.61881887560118
0.815195640067792 2.32937399448526 1.73161043609572
-0.973503562293738 -0.352381357777398 -2.17234332986115
1.26522585215099 -0.881753930821736 -1.25705264527469
-0.579295216923670 -0.522506872512284 1.67117682159005
1.506271793771024E-002 -1.73133995944122 -0.122056319246128
-0.122099727287644 0.152055274830647 -0.154363876825372
0.622928572358706 1.16312986322955 1.52135974941087
7.066594174472089E-002 -0.215023740336487 -0.351915965102465
0.432735807604568 0.410450763456779 0.630760901574146
0.173809469631802 -1.26136086236022 -0.144271180392744
2.455471833853652E-005 0.338444273191679 -0.558470213460262
-0.721484749826200 0.561526026306141 1.23940462277301
0.108837362706049 0.416765475629220 0.342742968302484
0.911461161548134 -0.323576388025261 -0.239333583142338
0.172550766085458 -1.76143177007639 0.703970519641034
6.494484881946125E-002 0.222149208176241 5.766633931230529E-003
0.199500043230698 0.793109240030410 0.988470511375459
-0.678325519277166 0.282214192158644 1.70273092859557
0.105096281942544 0.555138586133910 5.088406171846782E-002
-0.892233559641316 0.249816535937120 0.904810701403805
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.0548542492922 -20.6631530315967 -16.6571403502416
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.1016945172615 -5.45532174054820 17.8119465250107
**************************************************
Configuration num. 220
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.372798090121042E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1455553588978 0.171757028636656 -0.164496485276675
-0.469311799729686 9.74924391290805 -0.224621877423423
0.342197643276138 0.557162986716013 13.7205068960240
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.38808192719437 0.296440763660214 1.18155296050597
2.35446333446640 0.549322263423756 6.17108733917478
3.90881746740535 2.99471842586447 2.74317850962183
1.37625542961900 2.98071593938624 4.47850199621235
4.91463762646704 0.818661946874933 7.82127605085601
2.30169736965863 0.863000759311099 13.1749017855379
4.09976783274319 3.37117224084698 9.55375454635727
1.84977786973988 3.26899464665557 11.4421892460046
4.46780602878426 5.41122000381592 0.935074926691989
1.92970108878558 5.53955024775053 6.09626218222560
4.00333519120198 7.77787574965355 2.85495852532699
1.42529236395619 7.83873188980520 4.30162153334489
4.43685895216904 5.64750058204425 7.54251796904790
2.15191403157118 5.81323361332708 13.0348427509605
3.73408070093615 8.02519983393410 9.22454884687014
1.42226430408412 8.08462229825731 11.0642111455022
9.32953117110612 0.590288003387672 0.911408965228284
7.44635434146210 0.713168312953036 6.16253055476312
8.81555254949888 2.86603484209133 2.68998275075537
6.63097317553007 3.10540053322819 4.48427016398500
9.99364763115730 0.774332474300964 7.73627092728138
7.23653369331455 1.08492357471677 12.8753730321343
9.40825410272594 3.28969175841852 9.44691866105674
6.85775242490261 3.42118785915126 11.2082876415586
9.31993316973962 5.36209181388390 0.880465744094964
7.23587231424614 5.59984648485784 5.97681949187293
8.83798170507459 7.90034507185142 2.54622193498771
6.58027869748978 7.95631674662198 4.34913600907740
9.72173659968632 5.71796067338057 7.71358915793927
7.20299502872812 6.05949718463353 12.7137242188612
8.71931756523513 8.11834646875068 9.22658292173887
6.46281290032011 8.28772286245503 11.0194080161620
4.24981390864486 4.54527862490352 2.26908046984185
1.86327280013381 2.03038946434154 5.75557836333683
4.20107256237194 1.90426205497241 1.44897117553733
1.26570735388947 4.44620081388023 5.10182158273627
2.31009575489716 2.92218459946120 3.09602807913662
0.661935806010797 0.264314630698066 0.430651035051070
3.27956412430626 5.09604639639925 -6.662456870884564E-002
4.19664152398201 4.84950776317464 8.96639869116307
2.59381175675936 2.38214377125027 12.5952812743188
4.65628457195650 2.40570517919234 8.31280372328188
2.06170466518400 4.79587577318076 11.8213118464852
2.51952955500172 3.04895567800334 9.88658492236091
0.878069449846087 9.67128603205837 7.17598301356758
3.58074648612469 5.08535872442595 6.32457767349704
4.14866645608616 9.29469224644929 2.32825046547370
2.08421445436290 7.04804148170915 5.59299889369375
4.45094123296652 6.96698449710244 1.47583593995998
1.67809686188327 9.53961364312431 4.59311194155433
2.34959791729178 7.44370212793790 3.04801321863901
0.653783260103341 4.68789709598131 0.470034920568530
2.75419620927882 9.43766074480512 6.794096296171101E-002
4.05609010812570 9.57721100737733 8.77485367026943
2.00779644836373 7.31682426477534 12.4303992941150
4.02798677062820 7.19620709168987 7.87912094318450
1.59538247517738 9.59442637556285 11.6552672567028
2.21966132401153 7.86802780641764 9.67103774988874
1.12496535644317 5.50344582671827 7.53746442966405
3.90598314161860 0.595295325504909 6.60809097182639
9.13883857244273 4.43934263697255 2.21725105573116
7.35299825124877 2.29341997101652 5.71109850263580
9.10890404669597 2.21676856372985 1.19535393145093
6.80544586301892 4.68982971448036 4.66956869927526
7.31944928519205 2.67647901466192 3.12463703723478
5.69244823508761 0.158356188850661 0.127539160004796
8.66282273602233 5.67660309394914 13.3714235942615
9.51150117398811 4.78171112693120 9.00987466634291
7.54187169400847 2.62723413855719 12.4309445716097
10.0033790163993 2.37830471337649 8.24001843485022
6.94350072176096 5.07163759496027 11.3628168182803
7.88182173637081 3.01531635457690 9.85483669535941
5.96554848743266 10.1557992052653 7.15637710968272
8.63194413915934 5.15849920086391 6.62825208215800
8.91466243358275 9.45907611098593 2.10187414095284
7.31677560969466 7.16462455211879 5.63012219913917
9.37092501534378 6.92934615049145 1.28200106084981
6.77550601572650 9.52774689711858 4.58346533822774
7.18205335342904 7.53650121691202 2.82625548576116
5.86117218637417 5.05780779081624 0.180022530218921
7.81973934073535 9.66861560862062 -0.256695105182731
9.10837223525631 9.71208312563331 8.79067293577314
6.95062573703352 7.56281924945579 12.3721976623869
9.20509686023761 7.27615305330636 7.91263992001850
6.59929553742093 9.90061461654712 11.3128668110625
7.19839627239120 7.73028044101429 9.71552438197563
6.08208901448731 5.53239777799413 7.10340403850068
8.98636221550408 0.443536371819669 6.55862565867622
4.92751622368333 2.50776251294507 4.30853210393398
5.06838932461120 2.77521168352997 11.0554560561562
4.86039898478868 7.32586449530457 4.41635660625263
4.72350076865517 7.62903101345164 10.8452551487297
9.94380125847358 2.35513098479408 4.01696304109756
10.2599117035781 2.86570763955713 11.0583716257232
9.79807499195742 7.45399764956739 4.07528169855482
9.76400701604960 7.80410031670210 10.7745529934049
10.0933477690598 1.24444410167609 3.89052407339845
4.46385173975724 3.15594582613973 5.18145311347754
10.0605029296746 1.78131220889511 10.8622354867567
4.51393369457849 3.10063421429131 12.0122705868064
9.92377864592055 6.44943659223419 4.30900398937343
4.41797120893990 7.89051515259808 5.27701418329505
9.59311481975637 6.78082520854041 10.9865975450496
4.04417498316447 7.95766769204200 11.7470719294628
4.75853442293580 1.47360589832360 4.68240824454373
9.47341876847632 2.37986512726530 5.00309127936910
4.83733308508616 1.72718402470165 11.0039251955073
9.69629931421971 3.04391277162866 12.0248674890121
4.69434765126778 6.26672131573637 4.62080530420807
9.46120307111483 7.61914041559528 5.05106556709825
4.91374934952142 6.55788542056171 10.9789779751126
9.32786376812672 8.36654901528376 11.6172178496196
==================================================
Total energy (eV)
--------------------------------------------------
-810.921111181309
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.00408579558066 2.00259815807262 -1.75564247590552
-1.52222217223263 1.07576830474368 2.36336080301504
0.949785860751064 -1.21146337107624 -0.245682389700896
0.848915445153145 -2.37947185302423 -0.458773386631702
-0.275026115442641 1.96625201946979 1.34459150136124
-0.674206313819990 -0.889635511137843 -0.813224154481330
0.104531506032355 -2.42650420576218 -1.393381159920986E-003
-0.759847495505508 -2.14897549109062 -2.25075803047162
0.714617991725304 1.22220105589703 0.544033890423836
1.93984639850531 -1.24295332090079 1.08267858867346
-1.41327361003216 -1.73909280040947 -1.15726030689972
-2.883400412720161E-002 1.79780157783949 0.544410342306041
3.11622233101850 6.971539280132874E-003 1.23580501490527
-1.77773392200271 1.358276471733917E-002 2.15138581177600
2.38581020685670 0.946824653153316 1.67201032130280
-1.03260895610810 0.113869770928040 1.67936103452344
2.24184692126762 0.978226773199597 1.45315312505393
0.393909277105513 0.793898836608914 -1.30428000079639
2.58840259554405 1.93126536461759 -2.22198982548123
-1.35407020375558 -1.36087048819291 0.558001690908290
3.02579369423956 0.996800652986829 0.219894267445371
1.81121040118115 -1.55591663662806 0.695231854783912
0.303286515876942 -1.72636570679826 2.31529621474925
0.233002728107762 -0.346331253248659 -3.04777263086561
2.02899734723843 -1.14663524872136 0.407419107038501
-0.955619748479130 -6.223455069618434E-002 0.462336173736812
-1.33041870013911 -1.66873617106259 -0.573111771809447
0.391073236634160 -2.50732329241253 -0.612453519678401
-2.34292122644726 0.337479731342845 0.668639532587788
0.723827113988038 -3.36837449249921 0.685900329828368
2.28241238963534 1.25786065907049 0.529560725920803
-3.10509114843810 0.961546969658239 0.528982529801567
0.154001567952248 -1.76600490422846 1.01147792309327
0.648903095378870 1.31988503616107 0.171592002410233
-0.331322180268234 0.967131545933184 1.38846980598720
8.543729526829566E-002 1.91212516356972 0.182675276338026
-0.311173823896092 0.158919831450497 1.03936437782061
0.642342321560471 0.151136977426629 -0.379563262487125
-0.350659914562179 -3.586916138978805E-002 -0.473180251896324
0.496312407261368 1.49203372757071 -0.796072462757193
0.196173939441356 -1.09037780868858 0.826059807083020
0.495743511974361 -1.28541977505732 -0.400697306922391
-9.667854433447076E-002 0.217038792428286 -1.09977803420264
5.276958407985655E-002 0.261691638242183 1.23585494458712
-0.203878947938083 2.03515079405543 -0.659926615211458
-2.57123720087832 -0.238259061819735 -0.702554665545648
0.392068235488390 0.353516555555701 1.40457118267737
-0.654966747850608 0.389245836166619 -0.104786050879283
3.147491692378262E-003 -0.502211631390332 0.271437241554477
-0.457737278617816 -4.14322190820205 -2.25085169404699
0.856583605277207 0.258407229612587 -0.786881875243036
1.28679274704844 1.73442834874400 -1.41976403412855
-1.48064353006832 2.826505968824931E-002 -0.565963137493614
-0.291895608776064 -0.693000261779251 1.33500660818420
-0.232823114208699 -0.821905913019431 -0.164298252844181
0.400204218524455 -0.988012454478479 -0.819512942130494
0.108142294630296 1.43063177462157 1.127120108626895E-002
-1.75066038640039 -0.208271135541373 0.264336674067347
1.34812866495269 -1.792889638114042E-002 -1.48862092439324
-0.239994397995974 -0.633079896316932 -0.996958731943856
-0.769647935549562 0.348406812892427 0.527775488431652
-0.169487746157664 -0.437814848473325 0.683225176183052
-0.303539346314155 -2.24367251191973 0.458767657772419
0.531957223687280 1.07514369463771 0.841058530580517
-0.719985893578001 -0.547426124657248 -1.38451150127567
-1.00099397069012 0.543681589674188 1.23569494082661
-1.04209663591003 0.365886122479353 -1.15623365753438
0.545288560847249 3.07816595916008 -0.544478168889115
-7.571230595890890E-002 -0.836294275723974 1.55626751730864
2.826621040611528E-002 -1.64599979964569 -1.31342848638379
0.180316775227880 7.515856407347153E-002 1.19266651525861
-3.19009025558662 9.659615814300374E-002 1.12945812192423
-0.159999977092355 0.245665883608469 -0.151279651051674
1.15740697544897 -0.646890696831057 -0.580121369903125
0.248849019002961 0.412875548926980 -0.161329024756434
0.205152464528233 1.25137519539401 -1.48243865083254
-0.571594515964968 1.23112607993758 1.05513865198459
-0.388783202913966 1.21347744528840 0.830509208921144
1.29868335862215 0.789547616451224 1.17329729835325
-0.834564300140253 -0.122716921427741 0.531976688145726
-3.00130683407812 0.280648505701235 -2.34680486360149
-1.58681015926559 -2.27046116728012 2.27644885191153
1.01787746550192 1.05176439281894 0.341662055249814
0.181086979826072 -0.716332023203876 0.597197372608042
0.335772517809167 -9.893703535146495E-002 -0.473472934446751
1.14734198319346 0.592804134503101 -1.77303604292910
-2.53509107903064 -0.386038174567224 1.14130647743723
-0.720011705868691 6.258024358190646E-002 -0.834904319365008
-2.03476608578142 1.78690869639373 1.13442361229997
6.085071889540244E-002 2.82798961609207 0.678033548137863
-0.443385518960885 1.62747408142769 -7.560540645444332E-002
-0.997489004318457 1.38030474178986 4.377512406266620E-002
-0.608903304183596 -1.02548871702885 -0.382610124099065
-0.280010724532239 -3.986254966007112E-002 0.409100862908789
1.59907064120149 2.10747447324823 -1.75584395574031
0.129292115925641 1.44380127668418 -1.02374040059291
0.250375933538990 0.836322693058737 -9.576164006277788E-002
0.217033821042357 -0.961772461299836 -1.31711535917257
0.928138304598565 7.207580292709403E-002 0.499535565784109
0.925016579642792 -0.102102505328741 -1.10335969566617
0.163657829052558 -2.87115160475569 -0.970281475336350
-3.579873969191150E-002 -0.268860050928239 -0.494963864837003
4.417545936494566E-002 -1.52951499740365 0.424882914514428
1.29047423044211 -0.443899978267249 -1.48460711305886
0.189377643376458 0.403947593539860 -0.627312313331363
-0.299989058923398 0.338699052405061 4.550996875259097E-002
0.513671283610053 -0.980203778502324 -0.106641085853912
0.267630409023457 0.297213489267390 -1.13970742455297
0.309657166567664 -0.131635268885381 -0.176938732923354
-1.26204460178578 1.77756327515989 1.63533628723733
-0.328707400393749 -0.248264893093694 -0.206576017330341
-7.764544406396662E-002 3.162899503224854E-002 -1.221169105128683E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.50510232884243 -15.2346634940340 -29.1768885549760
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.538934124471590 -2.46510477990191 18.9333584302481
**************************************************
Configuration num. 221
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.372798090121042E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1728910174083 0.227261220861564 -0.130824498812439
-0.465139298360036 9.72532257862294 -0.111642729017580
0.340405090478587 0.554244369097916 13.6486340076405
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.34420007620791 0.393237094424265 1.18918620594939
2.42721043498123 0.662086863143065 6.05658442248008
3.95619572807653 2.99201485701886 2.81901096676507
1.45788495421687 2.99248102974036 4.51336866266374
4.83058456626524 0.791673048320702 7.81574302303693
2.25520102888068 0.869818689569170 13.1063350248615
4.09103001310649 3.24368221555908 9.52614308726184
1.88915045265461 3.21455285394173 11.4487475743907
4.47644029308140 5.38166678262982 1.12336146081114
1.99915115601481 5.59736411619997 6.16119448126568
4.08617621853789 7.77457896121659 2.82112353250626
1.53154691562735 7.88753233788645 4.28464857488209
4.42977529414817 5.73878185487486 7.72192510549006
2.19506727803519 5.74154047220396 12.9989224020658
3.68612949337927 8.11165888341458 9.39375797137954
1.27594904365861 8.10688857062827 11.2224784655722
9.36603707531761 0.638781886883278 0.907217827561904
7.46322716352638 0.719139941757584 6.17928237025545
8.96831943632126 3.04110919247628 2.70682283311728
6.63563713289709 3.13143086872075 4.38493101639736
10.1002952191901 0.856314518941333 7.80782030644674
7.22979481347752 1.05614126163494 12.9007228020414
9.35761409774150 3.24338691354555 9.57069719432598
6.83464006118844 3.48439373323129 11.1618092511073
9.43611491829213 5.35219677023781 0.881952454670765
7.27143228211728 5.68351722428009 6.18223740884316
8.98397592495348 7.77214866086233 2.51375093924681
6.67836400607152 7.89179809030727 4.34634946999771
9.72326335829613 5.75283353118957 7.79867817539332
7.28800892753690 5.88644043728812 12.8506753748861
8.95124744587536 8.11991743792148 9.35652692710334
6.41594316373465 8.23186590894084 11.1226585020216
4.31650616839816 4.49616343673916 2.40722799673099
2.25931970930203 2.23360371755519 5.74401596199704
4.13364827575847 1.93659114087169 1.60529217869973
1.24913346963738 4.58828307831278 4.93118149307901
2.29297460061034 2.86023216931168 3.06115267220112
0.658764970710898 0.550549763309918 0.328864575972892
3.20530233548203 5.02541074116008 0.228352216528026
4.18170709628143 4.81103789403669 9.01639154305174
2.73630185662455 2.40123914541731 12.6517332229426
4.49668633048941 2.32352939947246 8.16643778379752
2.13458732599159 4.83023477864934 11.6807692931178
2.57374763184229 2.85789730824092 9.99191740831426
1.41463819725231 0.358917457594313 7.29635630558877
3.59506819152896 5.08280135587274 6.41840454752208
4.27119812767522 9.36995604409682 2.35538256298640
2.09823855503721 7.11231104472686 5.66904891217952
4.60848686703875 6.88949374089313 1.55306949161410
1.47361305411068 9.49769670919886 4.73401926439591
2.54200801812672 7.52379694499808 3.04030834133542
0.719948081863984 4.72789884904367 0.398089407391806
2.69310084258219 9.48405551874296 0.283594695312172
3.97355184045373 9.60003807275632 8.88078282579206
2.00262264213075 7.33926416425777 12.5132479181895
3.91395461505473 7.20208062743062 8.05793731837158
1.36999893490929 9.62301642694207 11.7612474880235
2.12487876552129 7.93521563392941 9.84541385932054
1.12303183848311 5.53446274920118 7.47647704727434
3.99531005365704 0.374976730499100 6.45968311228980
9.08413951039467 4.56266036822872 2.26889873002953
7.29107080069747 2.27172205118613 5.62561222071617
9.13928782642829 2.25821636425147 1.28166628352646
6.94161811482688 4.69856037278282 4.82866886489773
7.36902007658569 2.86859787459480 3.01425166394064
5.69489174573879 0.252292373870464 0.253268072219186
8.79967905614066 5.73273445308711 13.2941990436480
9.62185415482038 4.78351536547850 9.11059306668687
7.44543060642081 2.60287357424682 12.4969953993546
9.85620138300832 2.43763066831294 8.24382771238106
7.09014012947700 5.13350761017289 11.4353164061538
7.74162726477486 3.09319536709456 9.76316494995557
6.40948896904460 0.511876655437489 7.48659751767139
8.65101331389952 5.08617818954928 6.83909589128004
9.11827760354683 9.37616809149353 2.08344175979602
7.45756411226541 7.25039001927751 5.64924227273013
9.34894084172006 6.93841268655990 1.20615920040796
6.78991823104919 9.51580192378073 4.70522836409801
7.30372486555696 7.78667832388681 2.78231429680678
5.92103525264289 5.09490535822009 0.483866978759279
8.21459089429796 10.3132328779347 13.3515798727315
9.51315718363261 9.65779775630471 8.99793058209121
7.01924130355394 7.53149854021581 12.4121431851699
9.15181124827474 7.26657297415147 8.10467523645965
6.46850143804403 9.88651410891059 11.4526505486976
7.24660149528085 8.07956865570134 9.66417783780087
6.06718146032425 5.73635823949564 7.28893459386028
8.96218510591674 0.565066845939673 6.70626659399030
4.80867897154480 2.74558068906944 4.43745384951399
5.08123773276388 2.97183043467615 11.1679595694527
4.90699508133346 7.43216315644616 4.55113498545022
4.83300137025325 7.46360306745245 10.6586177222848
10.0229169404466 2.47905435746668 3.98540859591591
10.3292348122105 2.88290638242875 11.1651955115980
-0.125230500384362 7.20066740736251 4.10240910390072
9.83141185765338 7.63292956837481 10.9248272550160
9.95516638546786 1.40138337970559 3.85866502838344
4.23615277513008 3.41454534121566 5.13161527207726
10.3764149406022 1.82450289895081 11.3737828945497
4.57766967905349 3.41461657635122 12.0394225863355
-2.410613174555697E-002 6.08960661271861 4.10266676499662
4.36505278837823 8.18030863454823 5.13227385097384
9.69183356974550 6.49863760253952 11.2160374989997
4.37814228331658 7.30653783124017 11.6146237231454
4.80267880887535 1.69665721398970 4.67702835459344
9.44656409499980 2.70461808043655 4.86339079694546
5.05872340514940 1.86128539836370 11.4803972369131
9.93060437833463 3.55154926855674 11.9960026399776
4.54889063148330 6.39580880971028 4.63613645181717
9.62931328310120 7.56556242888358 4.94542905841419
5.30099711184962 6.37375678654828 10.4025690456929
9.26069570025759 8.22849311341351 11.6687762434352
==================================================
Total energy (eV)
--------------------------------------------------
-811.360014211485
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.39594453150381 2.38250017604466 -2.12054406142865
0.289316195351754 0.449295401914047 2.01300335597921
-1.71640597679626 -1.04060056431392 0.837216723246983
0.856300470052055 0.261027996436739 -1.50206157803969
1.37277635682016 0.782624041051692 -2.51151347918648
1.79052546413292 0.293588940488913 -0.162699224184148
0.463154456247180 -0.595535226513982 -1.886788998689926E-002
0.711478232691068 -0.477776361115439 -0.818513784717559
0.385686419028281 -0.179130249724785 -1.05383468083369
1.23764860149810 -2.22862725535729 -2.33292175615720
2.61089467686912 1.21833957256246 0.433125977455974
0.455597071565427 7.074176224518887E-002 1.06659570340412
1.88891856135704 -1.22955918567809 -1.75595316302974
-1.563221334020509E-002 2.34296895968995 0.400709550774518
5.254654438994848E-002 -1.19738499567107 0.146105961451401
1.60953203313510 -1.14470465005942 1.05035256637060
1.48855714124081 0.933917307171837 0.242569902681950
-1.56557333911792 0.695457575716305 -0.372626633513948
-1.17835775668674 -0.803579369137650 -2.03725986131912
-1.53000285188312 0.841057049043725 2.79223043055898
0.678497253872100 1.22255399058767 -0.168193932858652
0.172664274039588 -0.751536064390721 -1.05605487272988
0.981592616217379 0.448903529524760 4.492788087440622E-002
1.65689458036999 -1.05565883946191 0.213424649959073
1.42538971623542 -8.127117260679266E-002 0.710138991629848
-0.971346449266098 -0.694660539181354 -1.30254882443147
-1.79781380306193 2.66851953369478 0.601431822891962
-0.372662465888840 1.11187560784089 0.129467443736179
0.343195916279378 -0.482360330534306 2.10291090111488
-2.11015438405467 3.08760867336377 0.379986288416654
-2.66589226890630 2.83434277160445 3.95331817648010
0.437444593561131 2.27868415424366 -2.66800477809466
0.189042488369056 -0.378406761306161 1.38288245265880
-0.526954745471139 0.884291331135496 -0.764987003201353
0.434826106137360 0.506715723790322 -0.457718770590220
1.42222875484623 0.717912194682262 1.73533561116191
0.388530816938845 0.516376828644798 1.33713654922665
-1.95552313916409 -0.315928808440750 1.33879972829493
-5.124181191751088E-002 0.113924775596062 -1.42619553255389
0.235714910102103 -0.932378170346069 0.630430337394317
-0.980218070621448 -0.404916124998281 -0.894368510241024
-0.145945118100066 1.41323278520335 1.53839598426391
-6.240286668869776E-003 -0.811771681595120 -0.334317076667799
0.138032933508889 0.187590830018945 -0.394779789978749
-0.487934809393799 4.535082866979719E-002 0.556901683736783
-1.31415108748712 0.816147388890739 0.666802798257561
0.443717846908553 -2.99271277477271 3.82794942468765
-0.325068566359943 1.04774278694871 -1.22486024086489
-0.512343269943283 1.98551049030924 0.751449030671734
0.158031426415811 -1.95850356620257 -2.19603754017502
-2.88568857018494 1.070975594849246E-002 0.557909590224773
-0.862495078125794 -9.222662433910968E-002 0.728811890741810
-2.29036304783576 -0.757585001720701 -1.67848617431293
-0.821793336227305 -0.774830163530853 2.62300882614925
0.504676410814225 -1.73883476619733 0.323592041944931
-0.231297228551026 0.318860846940431 -0.528167555196215
0.321392359083301 1.25081898116176 -0.177485645950804
0.262366168180198 0.259248640813418 -0.133804839152219
-1.34939381090148 -0.102201332064683 0.955814294986071
-0.740807813856504 -4.005744127567576E-002 -0.154905063282415
0.759588195935146 2.48398584994779 -0.999059176218261
0.156742522600461 -0.837919661585894 0.371076709879009
-0.152927542584643 -2.04702846230769 -0.110684171669786
0.183609557774209 1.34239216590315 1.33352782877267
0.175913597853542 -0.654272276004587 -0.825547984216358
-0.916969366079602 0.401832852211742 0.686012359139933
-0.412457810195138 -1.03830931367744 -0.485301536179350
0.562330837294344 1.28392443458396 0.456165328500170
-0.358664804253040 1.90490592391120 -1.38624510514736
0.400658650943045 -1.30396028637972 6.437944067879458E-003
-0.536739993104191 -1.95869207337295 -9.196582129055954E-002
-1.43131156911652 0.204390227366375 1.78970702919523
0.858640258580641 0.178360308530642 -1.54279354580451
-1.04445613650206 5.550162069846274E-002 -1.91054250810145
0.201342723201088 0.408192985130177 -0.228688099055103
0.719669612054941 -1.55524534918460 -0.214963319257996
0.470650373955110 -0.366493543340616 -0.239671022761659
-0.131060790282899 0.227532575501597 0.886276531189160
0.636640256680302 -1.26301116563324 1.87633409711894
1.57599526077095 -1.01510172861167 -2.13490876859845
0.225131274815005 -0.101106885452767 0.777215145640739
-0.618621819518376 -1.04871100429160 0.906790246171068
0.980007616898463 -2.48668317908911 1.68079468971568
1.50333758501545 -2.96297125216163 -3.30856913215073
-0.201689536077475 -0.856274525683728 -0.240107167258035
2.12846281087523 0.197144226004168 0.606740992703144
-1.19319318129347 -0.399634426744109 0.224148326434416
0.432076648239916 -0.679974987876355 -0.163634054338532
0.618626001649607 0.873088083639674 -1.18985757886811
-6.768749572363464E-002 -0.914903605876625 -1.30403715060905
-0.408636949450731 0.410111468390224 -3.37604663760182
1.29286528692395 -1.83052581523904 -5.862962271859174E-002
0.343677546751718 -9.321562232913616E-002 1.12076024400838
-0.469002872878630 2.00230801007370 -4.524329025568298E-002
-0.264825737377964 -1.11134052799160 -1.23061632769957
-1.95727742615190 -1.28819546497839 -4.973382408430840E-002
0.494195594216797 -0.525258358679405 0.177742241278971
0.746302570948945 -0.693890711832635 -9.037530617487398E-002
-0.569828007140914 -0.479522677407881 0.404555096921112
3.718274571541613E-002 0.439529411891356 -0.285572540742144
0.287697712516980 0.285416170478930 -0.254862044527193
0.107540947906574 -0.170960616223268 0.612389915508736
0.479253456509873 2.16382492056976 -0.708634228369037
-0.918346622114997 -0.135851504415730 0.826520462299137
-0.399918545288069 -0.593722140938269 0.522991105567077
-0.633467664645982 1.475640643751030E-002 1.06040268305817
0.108116318814926 1.25489936234338 -0.917268956161741
-0.388639083034533 -1.21833749141298 -0.440934911778608
0.434973572097275 0.119005346910049 0.569431149577637
-0.873818727927260 0.686090628367693 0.751433706141702
-1.29094680834839 2.29844187068885 0.219263903574913
-3.720937911820708E-002 -0.324759453549117 0.122876558703107
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.52076955983413 -14.8454499980564 -6.56137566156893
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.44863980654845 -4.71508161965702 3.40258210859305
**************************************************
Configuration num. 222
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.372798090121042E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1901945909749 0.240148710846424 -0.132614012370215
-0.464822091990054 9.73344395072833 -8.547523387097811E-002
0.339880095322914 0.553389576919509 13.6275841851319
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.31238184279823 0.435952362512688 1.21806702480362
2.45946024387028 0.724137004923703 6.08235042569746
3.96448334234884 2.96991580383675 2.84167148517086
1.52330873207770 3.05454053282846 4.36784619378198
4.88441512236825 0.805197767992231 7.78980616080579
2.23321363634197 0.918764158448359 13.0639741236543
4.07325607739584 3.15617709633035 9.43146146032667
1.88606181673515 3.25594457660968 11.4610365246730
4.48949317403808 5.42828114819122 1.09751331356596
2.10032591006319 5.49596776842239 6.06882913400294
4.06200458940692 7.80694283713238 2.93772382317343
1.42713545999434 7.88824476045546 4.29102982334102
4.47217381467518 5.70708803819547 7.76666932930813
2.21818882229466 5.80606250905879 12.9956646042833
3.68891288662884 8.15621402092424 9.46570765586001
1.32163656343437 8.06175079824056 11.1883621596921
9.45401642489928 0.659826116631644 0.943967397357722
7.41229276920189 0.720614835578491 6.16477924054896
8.93184358613401 3.05470041783690 2.65289240946513
6.58790404796013 3.17129698756920 4.44796350815882
10.1388253263213 0.897543249486110 7.82287129393045
7.23460613619888 1.08193838822640 12.8836370151776
9.39886514155840 3.24226158593621 9.61431264965901
6.87200046615174 3.43569350974087 11.1726234388055
9.48512304936037 5.33224731859173 0.883784841674279
7.25123403543764 5.66271344834890 6.23951395884286
8.94632421706972 7.87205710071238 2.46237072909733
6.74537167743179 7.91208455206752 4.41355494145937
9.84252854714891 5.68841416445481 7.84721698478925
7.34981681132443 5.99388138840843 12.8455307131308
8.87109303589691 8.19433046213302 9.35197117747011
6.37206430983400 8.32097274181616 11.1102321583406
4.41134821799759 4.44264275608076 2.39976180056816
2.26244822060317 2.33842225002089 5.76452990362421
4.06848463706454 2.01067766506874 1.58645684332697
1.35970593276790 4.65216740502932 4.89474879005652
2.30152976184404 2.94400573333805 3.01146953737620
0.702494456565150 0.539904960113857 0.418817365294467
3.22577133499246 4.96706400689165 0.183301539101909
4.18537630075910 4.74137955348828 9.05006776801448
2.65018748585740 2.38312541678179 12.5852271709548
4.48974120268472 2.31678702636221 8.08527631567343
2.18546245522368 4.86646769455322 11.6700883321655
2.55678351633855 2.93463213675962 9.97282324052155
1.42282788978741 0.409738536000314 7.39166395579570
3.58866696581610 5.05834773369955 6.53972876374412
4.16890609264584 9.30475008869021 2.48213768159333
2.08931943247955 7.06695082215599 5.53597986231371
4.47930342432031 6.95351018344682 1.57192072534532
1.48473965619551 9.48242769634069 4.76289715054694
2.37087745742457 7.57323311324077 3.02930462978720
0.763307769084154 4.86996125595621 0.460174606889773
2.62215143474508 9.52395201739962 0.283459638624974
3.88081208940320 9.69032044588294 8.92289660842760
2.05637085249120 7.27199648247956 12.4281957129913
3.81706144532482 7.25334283924163 8.04199051591518
1.28321616321403 9.68760391297530 11.7392826311059
2.15616105800074 7.97829490743862 9.87241720299884
1.19554295469512 5.46460180416471 7.47442260776545
3.56613354978055 10.0381667416961 6.33339741629671
9.18504146407103 4.66054560066354 2.35350192839139
7.39985383550612 2.28310492160349 5.78417133030871
9.12966674326652 2.21705801239478 1.27559942625670
6.81932225789665 4.72399194711895 4.94712902138262
7.27682735979321 2.90032800066291 2.99693860080820
5.66820435378488 0.346607613434023 0.305095529333516
8.90706757755304 5.78488704540212 13.1702609991335
9.57173715230158 4.87049020152497 9.20447470864609
7.42620847354597 2.66733556469838 12.4338600749102
9.86613150840913 2.38430951271636 8.31185306453254
7.06806568989425 5.10565426759358 11.3940723167339
7.76775671184956 3.02535571985823 9.85285940813421
6.39324561903133 0.517294612776821 7.46459625363821
8.62135011060712 5.17254256824045 6.93219696343254
9.27940550577014 9.41877453314482 2.15169277053406
7.52767325622251 7.16935461766867 5.57829647481096
9.37804881418795 6.87500343282264 1.25853111264918
6.66619485161890 9.53967234259176 4.73796906515128
7.33583961644985 7.74769859408771 2.88297376531693
6.05930995606778 5.03583457438817 0.509256982534601
8.22299435433654 10.4469735730634 13.3682395830037
9.56286298676742 9.67666379926664 9.06710816065101
6.97627514547543 7.51027606493058 12.4230007869587
9.26471711712908 7.22327927010101 8.00935119233562
6.43081934501488 9.99116413080309 11.4944396944534
7.31199705958578 8.26588824745871 9.76114945825692
5.96336777191648 5.83022045724993 7.22518251647462
8.95886950946920 0.602369379274739 6.78080142278958
4.93092970470917 2.58656305500590 4.41729954473976
5.03990819817569 3.02462490640379 11.0424532175059
4.96437351643559 7.45567179579621 4.40828169919099
4.77272545486794 7.46668960552266 10.7624428878373
10.0365170764056 2.40179366668247 4.07982911464939
10.3602499797201 2.99705458711749 11.1390602116048
9.93033224808552 7.47978192569412 3.86830893200828
9.82425677554695 7.71777054533732 10.9053243336190
0.173861417686823 1.16537005882030 3.82863108298334
4.34385471262817 3.05529444843679 5.23757300952907
10.2734942207869 1.85052950851343 11.2008081688672
4.74693868082794 3.86333915447748 11.7139622743188
9.97831329216281 6.48196150447944 4.06741284491311
4.63414699959845 8.10193895826062 5.30111256127149
9.76387011796591 6.55791924668967 10.9866060691581
4.29009808954465 6.75834818003144 11.4059622391240
4.70574962060664 1.52216497402172 4.51542261844786
9.54384694341884 2.28944666792867 4.97417671182597
4.77672816918816 1.97581844873764 11.6591727909183
9.63666426283578 3.27164698459794 11.8604085630950
4.89957204020776 6.42130133159950 4.83440795597228
9.29858982878281 7.96715744625210 4.62242571082991
5.09828469596352 6.67293774799371 10.1001081028565
9.33990011160527 8.27360651736581 11.6748487960628
==================================================
Total energy (eV)
--------------------------------------------------
-810.553732856188
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.08881702023979 -8.351637072646977E-002 -0.341950770736520
-1.31795494979334 -0.914434009277362 0.859063905564593
-0.204681592385065 0.811259691301194 0.953993219405931
-2.59794708572183 -0.145900524366030 3.77363747538175
-1.65357632097766 -1.10637581142343 -1.95965897702308
0.453564592192205 -1.91555931123601 -0.778072911464109
0.182838864139058 0.654793237376710 1.46674529195915
0.523115266643952 0.755997747217230 -2.01604884866399
1.71349502470274 -1.52401833821296 0.204175211616985
-1.12720674671975 2.00383341493597 0.690351127786520
-2.83722009185135 -1.98833232457870 -1.35932186402429
-0.202502252807701 0.118456047982689 0.631473816384767
-2.22943427096596 1.22681089995565 9.640303776431236E-002
-0.290219925725807 -0.742961737745368 0.155574776156300
-2.990184677422342E-002 -0.473610104104794 -2.30743843908596
-1.17370421103881 1.89553120591568 2.53314445474602
0.115708243732550 -0.123102093192979 -0.567605182769414
1.57719795060893 0.560774286062334 0.872291016855898
-0.804154276552945 -0.285865889117755 1.67710678069173
2.41975579925876 -0.904988561762341 2.42313376961222
-0.280664760074443 -1.11760470425601 0.681301847202582
-0.678477498118672 1.65562481826774 1.12720645976299
-0.201776589067283 1.74350383561961 -1.14661346744720
-1.01134266189221 1.56954168170035 -1.88388476922042
-7.317322820325389E-002 1.02058313384267 0.258171255373914
0.343750987199043 0.301553098378685 -0.928866972304119
-0.384927615137573 -1.03444688357380 -0.197493293908565
-1.71540199360530 1.10683804252710 -1.68789343998016
-0.656897596764792 1.28036129597198 0.586827853852192
-1.73069459489916 -1.20750219379671 -1.47158669035794
3.01535015301002 -0.323399852060151 -0.466156253486444
0.520044018856345 0.744474226902144 0.876400495332172
0.187933408246718 1.08845308196087 3.572877396392278E-003
-0.205132784725954 -0.418616066920424 -1.60021776922360
0.727999835775533 -1.96047188554845 -1.19835779466407
0.619048292863037 -1.45456234548821 -0.417726405399324
1.28591195036309 4.876658517895648E-002 -0.618143420539307
-1.38352529596549 1.022447236720053E-002 0.753160206764318
1.75853853155242 0.564893880844980 -0.194706108820422
0.850781494505096 0.864627814619243 -0.583900174232687
0.479328774076379 0.800475196847072 -0.148628172253325
-0.137983526638433 1.47121176460722 0.765829748022969
-0.372711674991707 -0.897505891157227 0.252221487538317
-0.485569554789175 -0.460539204409830 -0.221731590264488
1.84339307809039 0.353116685077591 -1.61842337614243
2.889890076337163E-002 -6.262039973745229E-002 -0.652985440219539
0.271463943198052 2.92528296897114 -0.667701108840461
0.183672947627191 -1.24276303298360 1.04600683288597
1.189542287208802E-002 0.226316423270262 0.284072787371022
0.271921739516861 0.429891830197451 -2.116759314505750E-002
1.67324617680759 4.606375202047747E-002 -0.649703838888581
0.431422383493205 -1.00711266204136 0.137729328640454
0.844797463746258 -0.149000146340037 5.147336589004190E-002
9.204787927277094E-002 -0.975863988168521 2.08696838225691
0.281013876575452 1.18343934582611 3.140079175595847E-002
1.38668356352054 -1.41634241786262 0.748531648578956
0.820555430317784 -0.839194075726329 -3.973227706826397E-002
0.123401570452906 -9.749905043294478E-002 -1.23783051479843
-0.489303509189731 -0.560426962681279 -0.659837959628162
-0.753549591222486 0.925843735512559 0.588799011679517
5.765662422593899E-002 -1.11284899264104 -1.05955162105338
-1.54042770308455 1.75688720467665 -2.45861718644904
-0.324526195425642 9.787036250556447E-002 0.445577607720051
-8.109768803199293E-003 -9.122638807754892E-002 0.327585210292237
1.33210155537276 0.164431172032669 0.203110458296258
0.286196032785520 0.203355924146750 2.705522760256477E-002
-0.284494895220696 -1.09868220783789 0.571592311895368
0.725799451298537 -1.10198393229244 0.835891791775213
0.488101553340500 -1.27681775239478 2.00337056930690
8.090496961287176E-002 1.65477220823810 0.728363939235555
-8.546220566767838E-002 -0.436624649508291 1.67799369753871
0.440747270641987 -3.076918564987348E-002 4.883886526470289E-002
1.98071436810934 -0.540887782055294 -1.00863056461919
-0.972409908678267 -1.25482344004553 -1.93893192916677
-1.01521736368885 1.40027718020051 -1.20479411950071
0.408061908134308 -1.25393441714086 1.26523131916487
-0.680445680889990 2.13843919441098 -0.100462228740627
0.764465419314919 0.318615103528403 1.18555631214146
0.662546135331895 -9.037814434468319E-002 6.484463368687031E-002
-1.26619254161630 0.492356977636647 -0.668825314856677
1.07874104030047 -0.715132422441339 1.41730987410640
-1.04791232840062 -0.365374998029815 -0.298754074745018
0.225447496484176 0.979900558848910 -0.423605039569230
-0.176229999338539 1.53514013263548 2.07897812999978
-0.616725425082105 -2.88056161366753 -1.65026851861833
-1.05630973944011 -0.277327132328311 -9.649708617823037E-002
1.25484531143574 -0.281885232518988 0.295929044059353
-1.31411059251779 -1.34308353193734 -1.27346463338479
-3.05812787908343 0.108688594446405 -0.827925364975734
0.646871596552161 -2.06796959060087 0.884323897328062
0.644752855819492 -0.472443199038044 2.84832797514228
0.686420421529830 0.926985092710723 -1.27464787673564
1.87039876092704 1.00060905125594 -3.92224108265968
-0.815315373827880 -2.36733820691553 -0.627090199037549
0.458740329783993 3.30674171930976 0.844948927627153
-0.425222911210964 -2.28068725713783 -1.73161075381255
-0.244668705296815 0.258504688844437 0.374293866189210
0.322608374006540 -1.202302345807468E-002 -0.192919842151745
0.539931415198370 1.02869927795818 3.080729020921755E-002
-0.627876992374204 -0.364572399819884 -0.255115696138574
-5.527070398207445E-002 -3.04706024896523 0.624380855443197
-0.126129460013493 -0.602642805608721 -1.18897283628221
-1.407446043271778E-002 1.84758246139478 0.310773669129239
-0.506840292810758 0.412684005928158 1.34416973761259
0.744405294771610 -0.365345430268056 0.250819441471340
-1.24308514089386 -0.127227839694541 2.26890514810757
0.841124526232280 2.70747496491525 -1.71841623808198
-0.557634846242092 0.771539833348639 1.46584621034521
-0.283067662039423 0.443305462149324 -0.780070030178661
0.413473703863502 -0.140717279626804 0.664698333775470
1.08946120134225 -0.500444657348933 -0.553527782249235
-0.786104213338120 1.510669277287078E-002 1.20888484000481
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.41498874954028 -14.1023532985364 -8.58142858223385
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.55987526553193 -10.3274670590074 -7.75078101646946
**************************************************
Configuration num. 223
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.525374196035719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2107397625992 0.242934710991446 -0.133135546066546
-0.464765618517576 9.74134979860953 -6.939228730123442E-002
0.339346566505983 0.552520890314030 13.6061922031714
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.36150147786023 0.416058515779672 1.11830154629785
2.46977362499083 0.750542391726614 6.07870497360479
4.05431070826416 2.97551871546917 2.88934629646992
1.44752368540599 3.06540683133294 4.39124162823915
4.86907602970286 0.804999615423543 7.73502291910618
2.31205213548790 0.885750372808638 12.9699707309420
4.13630409260254 3.23325364537497 9.44613902217992
1.86354512189370 3.34149381357602 11.3661344394200
4.62027602601369 5.37937051556694 1.08948010403133
2.13775203384427 5.50469611775659 6.02294368903269
3.94602350946482 7.86382518645763 2.90720936753630
1.39149256073173 7.89585913636980 4.32948792154935
4.42977751604354 5.71243702285922 7.78221332639535
2.24122463673081 5.79713724271154 13.0114598746362
3.66605940094967 8.10041185805878 9.44303621855818
1.32828343039882 8.07229124922810 11.2518905157254
9.52787039203447 0.683277996902205 0.885666678458430
7.54340610167288 0.816184650863715 6.13443845682046
8.90207417065508 3.02908578187011 2.67305611169168
6.68426452367507 3.16947123820391 4.57739244495492
10.2179407358853 0.891116981584093 7.86263887077450
7.25603135082431 1.07084218921563 12.8863826256992
9.39139177129135 3.38245466781755 9.58687526584029
6.93817362307430 3.47437567165724 11.2094841931318
9.55192387354193 5.35990157033759 0.908887959033233
7.23149593855157 5.65595530854208 6.23777081499124
9.01116088993565 7.88030814575686 2.44506304372326
6.69586684551258 7.95009734882155 4.44664395030109
9.89733173194923 5.68474072946041 7.88992541379621
7.34960728119019 5.99270692913850 12.8119506211672
8.93730407035652 8.17875258479988 9.31479270790576
6.43167703040263 8.38847217678759 11.1014161001702
4.56079177730183 4.45982604227200 2.45324689922509
2.25061005273099 2.27812713682082 5.64834880000999
4.08433385100528 1.94137798209229 1.54575533881533
1.49059821872594 4.64365073079856 4.83370680690105
2.40772174262003 2.92967237386673 3.03144309098516
0.802108840816962 0.565937593148311 0.508211456802418
3.43089453277570 5.00538319178345 3.797684155277452E-002
4.22013758707698 4.77614090312548 9.05539253426544
2.60028337358082 2.41867553660173 12.5621164075102
4.58469292840478 2.41546443577467 8.05154886894849
2.20835385285871 4.81742398428132 11.7304467650769
2.56684650992617 3.00726454626103 9.87083059752518
1.55109919239664 0.487490165611159 7.40720186971207
3.54618671316693 4.96596109584837 6.49863688369451
4.16358793493278 9.40298797060280 2.47878272014286
2.20511389780488 6.95516034365841 5.43823594072349
4.37191299079397 6.93559438226306 1.58310697809002
1.72248108331038 9.46577804135652 4.70212135756250
2.34242516540098 7.65763430554328 2.96061243680836
0.832052933771204 4.80708086545442 0.522153901444488
2.69644559965559 9.37492111522189 0.202267112312616
4.00228336337977 9.71350442217096 9.07043228746066
2.05659907618771 7.39523265841062 12.5264041148070
3.97854469009152 7.22015954540733 8.14466818774800
1.26623302947208 9.68613479672141 11.7031981540467
2.11660782470839 8.03025701289400 9.80583470255514
1.21377238394002 5.44204830179564 7.51705593518005
4.03598783160987 0.354098030559707 6.36128615275348
9.24030140295531 4.56662487394262 2.28823388637672
7.36172855312940 2.33072002357816 5.73882669173446
9.06204583401195 2.18991153261160 1.30725981927542
6.67371857948757 4.75666177128718 4.99919815492775
7.39773149008114 2.89434305426582 3.14477041493662
5.61537065879856 0.466375807347168 0.229043241094856
8.90689334383793 5.56093389554861 13.1799751362055
9.52800597446578 4.93779903303028 9.28205046207193
7.50787292504743 2.58392511422803 12.3892455704963
9.82222304269780 2.39424920202920 8.36021805864144
7.09573519817378 5.10895096537655 11.5277372800221
7.82571425962004 2.95971359493014 9.96467108551593
6.40675820190870 0.550697786147684 7.28993476311650
8.74332744708570 5.08282638725368 6.83648829261381
9.38894254874322 9.41992333874644 2.03017905664326
7.54307351694660 7.09680521181602 5.52963532371170
9.38739759549350 6.97159702490541 1.20687993485459
6.71679385283423 9.61441652310853 4.85588841858117
7.51978548389249 7.72071254876372 2.97393403867304
6.09586864080774 4.89621370647340 0.470899866206802
7.84501305699840 9.84681048952865 -8.254659855251702E-002
9.55116993627418 9.67724406781439 9.07476844245132
7.07590136359696 7.50087431516769 12.3504923173489
9.43279478330772 7.24931168033220 8.15490181729794
6.42383461237232 9.94461893381498 11.4628617973701
7.37408360292960 8.32467480620802 9.69983550005804
5.95130581970164 5.79306789114370 7.30814216518354
9.04498216539122 0.617301900494789 6.76170094435750
4.97362150553796 2.45913925700129 4.32954176153575
5.20991564603465 3.09598163631461 10.8702149399783
4.97336429509333 7.26186673432183 4.50921911683528
4.87323395033088 7.40442741084641 10.7010909173890
10.0792441954698 2.48335231309086 3.98361579219858
0.181158971510243 2.76765835254376 11.2613754921385
9.91194908783894 7.48723370633301 4.04243849698070
9.77426363930880 7.67391270415744 10.8686350364992
0.289394830712392 1.32023012885941 3.68376037226991
4.37897471959191 2.63872669394051 5.25178584194710
10.3147813433358 1.89940009151842 11.2766439622680
4.63695344452414 3.97558482441298 11.2663646403847
-0.103548866192183 6.21550904186507 4.17316764910401
4.55893750952291 7.92341619041334 5.18397732157285
9.97134444040672 6.63516584894767 10.8884386268114
4.49506679539196 7.35753257803538 11.6905372939087
5.06216626056693 1.32575424403486 4.59173551766335
9.62055084292299 2.39574009758265 4.96620572012692
4.93693146314689 2.16624396662103 11.5867906600541
9.95750599375540 3.37971828610340 12.0229455139049
4.69419902336049 6.24658634666867 4.81467266527048
9.27669328634806 7.65324661582304 4.93144387858683
5.21170052874978 6.38244919166982 10.3845884355910
9.27797664941513 7.95433875631898 11.7888753223273
==================================================
Total energy (eV)
--------------------------------------------------
-810.599855638266
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.47508446233774 0.214310346951918 2.05089178700348
-0.294115175092960 -1.77498315133815 -1.07386692174958
-1.26159268375563 -1.38452965316077 -2.37010438219118
2.00731968741806 -9.455630322621328E-002 -0.599148263286723
0.139467929694126 2.788065746837879E-002 0.755724782124844
-1.05880791107692 -0.478698318539911 1.85534627399202
-4.885264875283213E-002 -1.83010629602598 -1.31135219181856
1.28776817219818 -3.81527652885008 -1.41002432771447
-0.130893599229060 1.544487030907093E-002 1.03972971084165
-2.16451516674235 -0.619338100380408 2.05410717733633
0.979448373626433 -2.11130807241492 -0.142022458772656
1.63832010575331 4.976644629889503E-002 -0.524715618875552
-0.839338240044388 -0.704877976541758 -1.65179840022405
2.16666033464924 1.23904160661857 0.801271090266549
2.06305544790239 1.41002238861664 0.409505998034851
-2.21549362108019 1.54125017319884 -0.736746043589250
-0.118232871196955 0.475342117127945 0.441503928301155
0.245188590257398 -0.630023776584305 3.00635111960109
1.49004721865886 -6.601379062968205E-002 -4.718599726241679E-002
-2.72543612809239 0.284275993776746 -1.08457950089141
-0.235466616673210 0.631813657455614 0.110389613866112
-0.275877130103603 0.386772630681778 -0.327327302230565
-0.387768775444446 -2.79180174029814 1.55390501925097
-0.491396332760520 1.35129752198865 -1.16046063593554
-1.33982679888197 0.435516013571656 -1.28403935480861
0.728894825691752 -0.208077655549261 0.788126573784589
1.26597862452052 1.50771275419389 2.44615989957317
4.867096806340968E-003 0.353620267776285 -1.46073678214495
-1.71228344972389 1.20469883192968 -0.962511481090469
0.864758347089408 -0.961775449153854 1.37344510471398
0.452385754246120 1.39269708565194 3.10841925043647
0.547386077992195 -2.20609545120187 -2.38309326393837
-0.217654917611893 0.150105683188225 -0.221532155873681
-0.669512373490575 0.649162514987314 -0.612173148316680
0.273699035859915 1.05331562108923 0.602781944428080
-0.721128388958833 -0.879847623458728 -6.353467290313580E-002
-0.882805245837669 0.510013124157253 1.54995641820565
0.790574257228191 7.783899319455776E-003 -1.98622325986883
-0.847834408637693 0.420961934782996 -0.587822586865552
0.269205937625783 1.46943451975538 -0.155052294086595
0.557275858011408 0.492362703325853 -1.22635979440230
-0.324829247569300 -0.872119568054947 0.563649736757096
-0.138695857870429 2.53867213135856 9.438812869128373E-002
-2.922878740021015E-002 -0.147319721642349 0.755215150555737
-1.07365961852094 -9.065820055996444E-002 5.211028253242780E-002
2.23483983486680 0.815914257733659 1.59567902452034
0.689501444643828 9.579374956640352E-002 -8.852167781491078E-002
-0.315897585715771 2.00716352206129 0.199180124501268
0.916961065104211 -0.645150226078470 -0.346390966009987
-0.944863891699585 0.680645416306965 1.17328828011277
-1.63953638701379 -0.266772019974297 1.08771354721867
0.196628199573294 -7.149586209387565E-002 0.107383609905573
0.531052352376660 0.986148953408867 -0.469521308230072
0.192532461761234 -0.344124197592673 -1.13754084000046
0.670227729309996 -2.29434971729897 0.719048625528303
-0.293781167337902 -0.682702743234482 -1.63416505099437
0.688698071324154 -0.146348978379018 8.447290016399897E-002
-0.903163228136056 -0.470703073512481 0.981651396586136
0.292944445632084 -0.356576891055780 -1.66181343363460
-0.254814297648687 0.510905763366534 1.53239295049118
8.309954561173610E-002 1.03203969121574 -0.609689440319422
1.14511248504837 1.12414957115150 0.534135574252388
5.517684115451497E-002 -0.572966563288201 -0.164980101152047
0.654109833850131 -0.805961304378296 0.135540323999717
-0.949810961316464 0.227372702282561 0.381448440752219
3.23016374572769 -0.526104436585197 -1.91430110936484
0.527182999596896 0.938366771344755 1.79090574592413
0.859020880474060 0.855992797053321 -0.432116519094774
0.181907963446193 -0.263931700156062 1.80759468653968
0.744127824214875 0.839042461072150 -3.976607592228237E-002
-0.599532712524784 -2.24626002495414 -1.93289292452850
1.10423098268160 0.935522729010310 -1.50206694616652
0.268728290289032 -0.176739212429516 0.564515753300545
-1.60361396223117 0.776512525364825 -0.718494859453244
-1.09142443982373 -0.692409172677880 1.14759790733027
0.255955297566395 -7.189204112262311E-002 1.47852815238692
0.220526654619298 -1.50230085619922 -1.27107102450681
0.166201570318346 -2.98589848107473 -2.05295917853027
-3.15093377020419 0.423648533501688 1.09139459717833
-0.778692869655345 1.61620831961150 -0.271414910233481
-2.706497014062959E-002 -0.890311432258564 -0.294723680637525
6.950122482177441E-002 0.241381851556020 -0.633609979916402
1.344222184814471E-002 1.26138368673198 0.353668301361082
0.320121840415408 -1.41401551757012 -1.95426056415773
3.584732050021259E-002 0.647415833836336 1.16595509172683
-1.10498080673287 -0.364604847968761 0.359819836306384
2.51022169780507 -0.255756294930433 -0.757536394538335
-0.171192120669379 -0.701161831886684 -0.956103337889107
0.784027003907035 -1.53948375498782 2.33285013071874
-1.44638031989628 -1.53437410373782 2.39721437843244
-0.103674662937785 0.952676247344811 -3.56814957907136
0.714614357750537 1.15267390314023 -0.790645386799196
0.110786600872470 0.412882850667377 -0.599692655670552
-0.798626802387363 -0.981128635999537 -1.00300538961124
0.458198858579804 1.98864659010480 -0.604668828773427
2.09836786567525 1.18085936124339 0.234511455862384
-0.282693184007482 -0.601286094376554 0.564725253498254
0.139411285622271 0.874555232295134 -0.380968929795331
0.387433232920287 0.597999635346303 -0.367316078310674
0.392695068271267 -0.332839386884628 0.876638128975584
0.237984978993387 -2.06467812688845 -4.007025277873129E-002
-1.24517214181472 1.59175427995843 2.15821019333539
-0.243106546876936 -1.65112634068058 0.121295719181012
-0.981941570640395 -0.386406920692824 1.22205132591735
5.575387702678344E-002 1.46017139710771 -1.40820129105672
-0.172220745852736 -0.502559114650022 0.123908753160145
0.325488230708906 1.96885088555799 -1.61671044185607
-1.07480064011275 0.789783048035075 1.02105183058290
0.548783588490245 6.047007590183763E-002 -0.440875646491546
0.466079647154188 0.271000401358991 -0.369625980589066
-0.196117473829044 0.793699911621513 0.336176831926337
-0.320120650423499 7.570572591889856E-002 0.305329855379343
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.652739383811027 2.45531836114704 -11.0147061048886
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.47719082703349 -5.57723804168860 -5.90232996711819
**************************************************
Configuration num. 224
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.525374196035719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2377664208348 0.226602036264161 -0.135412072132970
-0.464246382026845 9.74162259120496 -4.958602601807227E-002
0.338280734302094 0.550785512336631 13.5634573731957
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.44661111866256 0.447677793862087 1.04712067569709
2.44829692484098 0.635703735351615 6.09717205843928
4.05857969339279 2.89214603450746 2.82282915233247
1.55043821297681 2.93426623043311 4.39448617449470
4.92137422773823 0.857963505168754 7.72587636567198
2.33280857297864 0.876093725586309 12.9644471517261
4.17130439054390 3.24474424111278 9.38991293693894
1.90735060659286 3.42627446387285 11.1911532213884
4.60032946022565 5.29479017702583 1.12083980182021
1.96856945324977 5.40289391970471 6.12829795587741
3.86480818588327 7.79244449404351 2.75047758352973
1.45934650606147 7.79808641650439 4.39517760061038
4.48535680942148 5.74632639297269 7.67454676674417
2.39723668153041 5.86294981411146 12.9664732332930
3.68555552460529 8.10425394136339 9.40605732283594
1.41116013572184 8.08608383619048 11.3540092004617
9.44085401000487 0.643721029659660 0.835013590028507
7.63588242965612 0.745772428213446 6.14102297100302
8.89850762675226 3.02066712007775 2.69725740932605
6.61410678577599 3.12381409027960 4.64470980351123
10.2415798557590 1.01004127752136 7.79313667515552
7.41458535867392 0.983214818442758 12.8131574354790
9.39277744753886 3.40953248829432 9.59915612853557
6.85340580078085 3.47802746259529 11.2043346363103
9.69956804078102 5.39001703656136 0.862843193656830
7.18834443016260 5.66900157651382 6.26054983824792
9.00169650834717 7.82304339588030 2.56962559284109
6.64852496647861 7.95400908371168 4.43820623284249
9.72927158360116 5.74003888815148 7.79978061452780
7.40015684658917 5.95006952426394 12.7971217553585
9.15734498564074 8.24804739439674 9.37613630501721
6.54557743374298 8.23421574178435 10.9316749089215
4.45342206370019 4.46365178371462 2.55536394537446
2.35951534013671 2.10103886371347 5.54719366533093
4.15425707040077 1.91908012331388 1.51278150639287
1.45958452734795 4.47680813275969 4.84729970367332
2.45754239405315 2.80786839250498 3.07995389152956
0.647369263314445 0.457002187781897 0.268418168620857
3.98278194210709 5.67721983489122 13.3941542399310
4.28280825223917 4.77122980745894 8.91133950829934
2.62807922726146 2.38376827639308 12.3727362413278
4.56818736532888 2.37824439447997 8.08985171728228
2.19214140655750 4.97349394177611 11.5451308008126
2.63572076938148 3.00733187956723 9.77592391100356
1.52740219920563 0.583681077346762 7.37116906623099
3.64430074745101 5.07532413186598 6.33678425322586
4.01191486377318 9.37647222169763 2.43006035472295
2.09140088252847 6.91523280511179 5.55384958305596
4.28320627045716 6.82169778004587 1.58114659535779
1.40370041533711 9.31346620918583 4.95727904216515
2.29027300663606 7.73037171588122 2.96759964108594
1.01985742926763 4.94575874074250 0.576727913240717
2.75537840704891 9.48805798736922 0.149617421754005
4.01400818804176 9.68654019101447 9.01757378662784
2.29855747494959 7.35871407170689 12.4870956490145
3.97892461937705 7.26605435348708 8.05230703838120
1.58382104106630 9.64537955758635 11.6699856907138
2.09466652629823 7.89138710033481 9.82351790148877
1.02414265147782 5.45571207941483 7.38800605809391
3.96764280004494 0.395652181944360 6.49102102689558
9.28821397878831 4.55697946070372 2.21953783741416
7.52778285690964 2.28730929955685 5.71092542364673
9.05030020934946 2.14006009738634 1.21552811557783
6.67177156313829 4.67752830181986 5.11055941450299
7.35636624180821 3.00411850249413 3.09719018612315
5.72030909506571 0.301915982728216 0.176172733063820
8.92747866952790 5.50462502704826 13.3313305897325
9.56275040651259 5.00858991624650 9.22482591847165
7.51928106330800 2.61695073195190 12.4642705436000
10.0893496959300 2.57797462374725 8.27777024615882
7.06747704306087 5.08772510206388 11.4215454154317
7.78706855811732 3.15677836306548 9.84850207377496
6.47213719891454 0.713608624335903 7.37445375555096
8.57229745799676 4.98597818441947 6.82131286559046
9.22427707506934 9.34983751640898 2.07725342651186
7.42304932458332 7.21409078951932 5.65213983212619
9.52496632393675 6.89530534456955 1.30569767639418
6.89422213990749 9.57821250317446 4.80506552168628
7.47561054378428 7.85072968666662 2.99073054386566
5.99865791729986 5.14731661610223 0.380385171680983
8.34976120922296 10.0598891402278 13.3713213404135
9.57960176222229 9.79602651621537 9.00490543701397
7.21602508541538 7.45728213763137 12.2592288800141
9.47001253812053 7.32654530634261 7.98132536167305
6.66126610445343 9.77020516210080 11.4861743178808
7.49915388007062 7.97937572743218 9.61285265366051
6.11294721070543 5.72876781826413 7.41318656262759
8.63901996479476 10.1524219021187 6.69107107022820
4.97264081748669 2.43770339927126 4.35503326507780
5.09533236439787 3.04884657458375 10.9876895555178
4.91918721376778 7.38137302227817 4.16827773956639
4.77220956540267 7.71803786689734 10.8816812477456
10.2022403039776 2.30676807390689 3.93352547492254
0.189027981854011 2.95723125344930 11.1958330304862
-0.195837217412921 7.20623896013962 4.17216958791033
9.92358004800624 7.48128997899178 10.8992746481221
0.379570171296327 1.09353999142079 3.64543097590824
4.27721877289348 2.63153729100543 5.09875388195401
0.334209216775526 1.86721124632278 11.5256610194771
4.39442669056460 3.53132864606327 11.7919501039777
9.91559474887214 6.24485677137177 3.84695053843269
4.34273048257872 7.70898616174824 5.13889542586596
10.0166584213873 6.33735543129552 10.7110509577344
4.40579200104492 8.08522559485965 11.9104729869246
5.17614324420595 1.39213348475193 4.31233881294744
9.96277509490696 1.99887803209658 4.91038052822460
5.00196639417996 1.98005799483004 11.1506918348189
9.90960813382839 3.72998646751585 11.9841947820416
4.84228520442000 6.29778370109683 4.28216152066926
9.47600395138630 7.65503971913439 4.89007167298256
4.73358090768448 6.70882638738662 11.1802457893470
9.33308048166399 7.66000550844164 11.7870300941093
==================================================
Total energy (eV)
--------------------------------------------------
-811.349684593468
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.69956352081197 -2.00754919629385 1.60536201840335
-0.382576960953321 -1.51041842432493 -0.870891414533662
-0.126029408258391 -0.316626956354419 0.150287811183237
-0.553214766293198 -0.636572021340460 -0.258732879196475
-0.800229917260895 -1.66609605795093 1.39222300620251
-1.47959726574402 2.02925683756019 -0.697967580375992
0.756571529953885 0.467395439778765 0.625954787984784
1.40044173128166 -2.17228219701388 0.743648304024542
-0.555053104218659 1.14771138366319 0.915562821754164
2.76025679050300 0.112921105980488 -2.40539685453420
0.927092956491065 1.27106539450354 0.630479140421336
-0.282726681206860 0.334341052495017 -1.38832652340675
-4.036016758605193E-002 -0.315694278589744 -1.36141704091067
1.50345241820564 -1.85716062037672 -1.03147742270914
-0.332651856232859 1.31494312511293 1.17696369185666
-0.941232199922814 -1.23892032834594 -2.82593731132457
2.10021211554195 -2.40134965510560 1.53107709402433
-0.945256913083979 0.194135544255605 1.80901057725484
2.19696430177766 -0.658258526095228 -1.35886430814307
0.941812365594593 0.173797802471161 -1.54423963793058
0.156865563452216 0.360240149256754 -0.429136060764021
-0.641243891855948 -0.179360335051578 -0.423729342055663
0.139147910379943 -0.245643655820940 -1.25247547936452
0.724097769266255 -0.163362199352477 -0.787275580221021
-0.690333652160287 -1.16961142980622 1.24186409964084
1.43832861738208 0.503037686487533 -0.613448474580235
2.20805002037918 1.18860122074701 -0.375019626663445
0.340910419410805 1.26022689238789 -1.67189861822178
-1.00858259969039 -4.380794649738507E-003 -0.507066739052707
1.10607107215435 -0.212189587426390 -1.44700127658410
-0.947199007964133 -1.36873409721348 -0.698620163429746
0.506447418487236 -0.289419391918314 0.937911531466239
0.137443345088478 0.104667762043651 -2.07138304889737
-0.530749444597735 2.05522738781610 -0.611299018126797
0.417025597695781 2.36385724609342 -4.239016686302987E-002
8.977793395778436E-003 0.940961952526594 1.48490919650584
0.129563001935890 0.393155313432933 -0.684895797673995
0.370857384324908 8.076498017192522E-002 -0.121852219394016
-1.98442794515001 -1.26937499736346 -1.726615391981021E-002
-8.167901136671268E-002 0.881927360250197 0.575181748972636
-0.422844484211411 0.878219523365550 -0.620385194883003
0.270310341629057 0.212722156630221 -6.291626854144887E-002
0.218211401803283 0.781577331394737 1.52775161180647
-1.52735923190404 -7.455138645756218E-002 0.393981000773003
-1.95817007513064 -0.198866266709154 1.81630970528992
-0.932419328830468 0.863146260427162 1.81130561058722
1.21341457952423 0.634110187150559 -0.973099119352777
0.753286839162370 -0.412748530749537 0.947557669840816
0.731239831515676 -0.677185662842972 -1.48342679918673
0.542493077090350 0.814797745832291 8.115764380875648E-003
-1.85358135796431 -0.883142802233147 1.31306336192055
-0.336455004351266 -0.574957100508569 -0.152500956844973
1.41646006962664 0.144352266926415 0.946928221842241
0.379835581147916 0.209660302291308 -0.808383514322579
-0.308869316137460 1.00725717879073 0.459893316557103
0.450110271619290 -1.29997064594798 -0.787464462706345
-0.699035489661739 0.216047715800243 -0.542230611128656
0.602403398108950 9.943792489658675E-002 0.483090948829274
-0.541528406720940 -1.13021539646262 0.718845566223787
1.32722334999609 -0.714236473141669 -1.907979714208237E-002
0.574933177654640 -0.728908488120192 0.304628350871371
7.167776886438335E-002 0.965338001723018 -0.591240040864159
-0.722920699178215 0.962105654555797 1.67988214343754
-0.310677824296190 -0.138411974234739 -0.868893849954421
-1.18614432971808 3.431156919459063E-003 1.80319293680736
2.85349410650115 -0.189327490414557 -1.10683579290867
-0.959134831895393 0.550124905128116 -1.17728202716717
0.333708728470359 -0.575035645530857 8.102067754410236E-002
-2.161135688229697E-002 -1.13268964301676 -0.113346162193937
-1.18354895690821 -0.168609843713315 0.570868400078290
0.176543327584017 -0.379324031267520 1.15387096552391
3.868317666456991E-002 -0.448817019327679 0.148704538960024
1.38690596587461 -0.916485196683164 -1.05127710015963
1.19742820717593 1.54273433538054 0.314533631545233
6.190441128216781E-003 1.83771398341690 -0.780074095954393
-0.108074920522768 -1.75625138016475 0.708540694478238
-0.675194937659849 1.62560853682835 0.253561896930768
-0.939266102374278 -1.12128748989505 -0.288833312974678
-2.42983337616619 -1.26711239197816 0.927095662238982
0.838458374998044 -0.726911721749734 1.34775059773719
-1.73130121582132 1.62166337820995 -0.291983718000278
-0.351082134692315 -1.39696141029478 1.85899415263699
0.206460144465170 0.195813724310894 9.577951605701956E-002
-0.349647980558615 0.882788699316058 1.06262133452982
-0.143593212440049 0.937743111412537 -0.854595489786076
0.250661081652363 0.952167745201233 5.100826964609310E-002
-1.75225872770584 0.424446663242518 0.853282901937956
0.513059091323725 0.868922561909526 6.146304679673217E-002
1.18916474883560 0.334421223857520 -1.79965315547089
-0.793997792755405 0.564235282658207 0.389448602472635
-0.791602541575853 0.704311085006098 2.87971146359399
6.469579292364054E-003 1.49047577136968 0.555054986084065
0.482859705842711 -0.272052946401424 -2.37489214118789
-1.46620050992856 -0.741211098359359 2.60139952038377
-1.23738044639762 -3.12372145976774 -2.57307690993857
2.10381414715963 0.302854398105638 -0.194985845213100
-0.662173162265676 1.07449253862110 0.115920947852317
-1.14405337074961 0.373208855556637 1.84302246678705
-0.760310196915853 1.08700819377165 -0.558099461118449
1.55122080706589 -0.644546380246570 -1.17072911414268
0.777900887335902 2.12169170696123 0.844813860210109
0.858883906364751 -0.194498524358776 -1.35973762412076
3.153079131673048E-002 1.90610739437764 0.305017518612719
0.169545687118942 0.454165873778836 -1.49774474974650
-8.489146322407776E-002 -1.33990095705313 2.807409554629612E-002
-1.34900766534992 -0.237385035171752 1.44189781972340
-1.745760100840019E-002 -0.657011902332635 0.322339571813058
0.888710394762947 -1.03681372124290 -1.63864699968462
0.344252359383109 -0.411351866330495 -8.395320923743919E-002
-0.893243904704688 0.371127903500276 1.56929697192002
0.128490989914962 -2.03233513415010 -0.302325090177842
-0.499464642581692 0.111744068082451 0.186907941073202
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.57268055123662 2.45779635709392 -11.0119804063438
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.52360018598721 -13.8153450737628 -5.94859579241175
**************************************************
Configuration num. 225
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.525374196035719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2589982777112 0.211973254876133 -0.147166011499138
-0.463661458099843 9.73519721035481 -3.918065379168455E-002
0.337865620140768 0.550109627360521 13.5468132588220
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.44351725206927 0.474627690261502 1.03875048209640
2.43305730889334 0.570113308623831 6.01807504411370
4.05973273275234 2.89431523234612 2.78470114339189
1.53449650886448 2.89916400125260 4.34278726668283
5.01259193912320 0.775929752062556 7.72018234689691
2.29466149380076 0.947833128424138 12.9110363241832
4.14353820222039 3.22217034223993 9.38059370170274
2.01331640236606 3.35242833871504 11.2196612124537
4.54401276320294 5.38554536097012 1.10614338103218
2.03190580149355 5.41069964484832 6.11013378065064
3.90229301330667 7.85295127688890 2.73288519283605
1.40858145683022 7.73941626404383 4.37051824523313
4.43095150889734 5.78279215150955 7.68253212092020
2.34774935687485 5.73727757817670 12.9372412391779
3.71995792803129 8.13860015412200 9.34676188389380
1.45261546325002 8.13021949500978 11.2532179805757
9.42867167349926 0.576925162873598 0.848475520346632
7.59697968120291 0.732063777943070 6.16687691867659
8.88208830372099 3.03676270817907 2.63260303453545
6.62171217216998 3.12383574460265 4.56685302958985
10.2098235838024 1.01344495068463 7.84777812946938
7.44068271468662 0.924842848002993 12.7824419895102
9.43255281778189 3.41374053992361 9.62047116996840
6.88563063665589 3.38427198683702 11.1210923858556
9.68221642534570 5.39368287039771 0.853033461985264
7.16899278843989 5.69790586843704 6.23783284574936
9.02204578131541 7.79327390815345 2.54610095995857
6.65625935254198 8.00950779228391 4.30564896492940
9.63636008238996 5.72581416828222 7.72393946735364
7.41965406728727 5.91895985084074 12.7452654467109
9.25036506238567 8.17536735040391 9.35345857954155
6.63696912111618 8.23095553910334 10.8916914829591
4.41761913411696 4.39452350971240 2.44624438955486
2.36639503296985 2.05528756403824 5.46175264016053
4.17864921442160 1.98040327008373 1.45666951962925
1.46134641960189 4.40714791736074 4.98122270669253
2.38666860997060 2.80989604889230 2.93754731123635
0.654213232153345 0.418244962817939 0.298202597120878
3.77276542684263 5.52496541354905 13.4364280989983
4.38224736552922 4.82593181088426 9.03073475763264
2.65718716140701 2.41534323762247 12.2900308525724
4.59012177794281 2.31165260758960 8.08132754823447
2.08689249629839 4.94282436411032 11.5577820428343
2.49214306721900 2.98060180663543 9.68749172250487
1.37933700374167 0.564883024221428 7.23552308752383
3.59287497629840 5.23510083291578 6.48808749987781
3.95505165095149 9.40167122021954 2.37548484949599
2.12803595275106 6.93576966046448 5.58080143654163
4.39839792703466 6.89934680081667 1.53299071861103
1.31779443674641 9.22161659713528 5.02077268779177
2.25586532411573 7.69607290266681 2.99418697706710
0.977238879194810 4.98833611347446 0.558792645582477
2.78748105342711 9.62609656316308 3.317892837792769E-002
4.13048451373496 9.69338896294375 8.92102510921642
2.25805244520974 7.37739972982252 12.4474648502325
4.08822198631246 7.30700160776603 8.05184940361951
1.61016265859487 9.68896038245118 11.5993678226053
2.15000095611481 7.91329119927146 9.77019420083926
0.907250955694859 5.36022019833384 7.27849746339508
4.01451906968205 0.357764608700721 6.48000776254540
9.54504142011215 4.47951771888867 2.20087051512482
7.45409422399207 2.22876630921785 5.61112660315818
9.06545286660197 2.10046733237919 1.34450038489890
6.89396494857660 4.62571763085053 5.13104499789673
7.31532373118453 3.08277043339041 3.10258970778997
5.80574625148053 0.265853730170735 0.266760222017110
8.94281422172928 5.63679846926869 13.1674392783678
9.56736842325349 5.01988084820414 9.22955662884100
7.41120946454111 2.53899064116042 12.4914241926470
9.93329394272630 2.62575764492486 8.28653285666266
7.00075104975843 5.02206087210191 11.4785721122910
7.80179121530278 3.13694365253490 9.84393232653118
6.55430117280518 0.613625910710581 7.39150607599735
8.55952862501868 5.07078414250413 6.75651533548557
9.14458652373948 9.43212375879079 2.17421965096421
7.30153971942299 7.11339541441523 5.58026686619072
9.61195065345544 6.95270084068101 1.34904738373891
6.99206889393003 9.48526451283466 4.79862231389290
7.41845265051168 7.82326014900647 2.89059436530207
6.10326268333499 5.19513070327164 0.448426337237143
8.28455291934286 10.0465869992419 13.3276374584733
9.61483854831803 9.79038808987600 9.12498967004658
7.29718131243575 7.47653282844429 12.2362865864484
9.56930249714442 7.33574198258145 7.97052415671504
6.81011849884101 9.74129832449546 11.4661449466479
7.60993841979123 8.00738788350448 9.62145593003168
6.04223210084415 5.79828890100633 7.39537490063533
9.01768488155408 0.599824592274455 6.80208842380994
4.89912138598075 2.43244341973292 4.36164876295873
5.10500617461452 2.95187344995654 10.9236659227639
4.93823901258881 7.42200632666745 4.28082588439692
4.82608677565391 7.80078160584344 10.7755784579063
10.1022094697012 2.31199042739091 3.86952564388087
0.234021570253775 2.97262002458440 11.3232971791800
9.92285185780406 7.36161189656483 4.09402147900367
10.1507205197991 7.57770761276519 10.8509573518792
0.324105250609732 1.25134169972590 3.45297738764503
4.43425244101359 2.68604435829108 5.18979511167695
10.3630086447103 2.03772207344101 11.2194882786350
4.77118491600118 3.65298504122350 11.8391562851377
-0.150610333168703 6.09835636190223 4.37698607616370
4.36846240380138 7.65321762670743 5.08282503530411
0.134712794913589 6.27412325147536 10.6756765071214
4.28141121243710 8.45607225938917 11.5099281585128
4.87703853502076 1.35502682233836 4.31403207902727
9.39501427336758 1.89172789488358 4.48870962516108
4.73238252087909 1.94281007950256 11.3130348187856
9.94213821405464 3.74615367849003 12.1130195210513
4.96130145724579 6.46391422694156 4.18872754187564
9.54602976727411 7.75636746988069 5.00813048090738
4.60737303108784 6.79845460540742 11.1125159459905
9.38692416188828 7.38016779736472 11.6144315918911
==================================================
Total energy (eV)
--------------------------------------------------
-810.070839309799
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.480462535792360 -0.558027901027862 -1.19452886469522
0.603361923452319 -9.409863408651474E-002 1.64950879929231
-2.23662240219631 -1.09258698445854 0.871575864146777
-1.53563237469449 -0.212419000934515 3.082293175554654E-003
-1.79220684137870 1.54394853012655 -1.47834797600330
-1.43473948313246 0.114750499160879 -1.45336911802873
-0.400442272935243 0.823965322922962 -0.626127828685009
-2.77966567447552 0.580347496143415 -2.12025106470892
1.41756301277492 -2.36333188745641 -1.61923801937130
-1.62561692737292 0.519017003301247 7.758911747478393E-003
-0.750635574014293 -0.627496174034202 2.23338522753293
-1.10496744867735 0.172587370598779 0.304360009883583
3.10721125419385 -0.267782202776608 2.87583982490148
-2.13776665098108 3.90773868187712 -2.89911815348413
0.479155796926877 1.37199451194232 1.23997083155624
1.03516373717113 -0.449131506842264 4.753376990769721E-002
1.50849893970903 -0.427098029405947 0.799712179138244
-0.513100140210300 -0.108768800022850 -1.15899813904927
1.71570285973012 0.171632305798728 0.770692467412886
-0.397367997473781 0.171497232420082 0.131656766113624
5.458859377078988E-002 0.791481836737871 -0.362658449958172
-3.60495865872724 1.23921559890442 -0.234514747916181
0.345781006213678 1.27846757465223 0.540543864926995
-0.593080532283958 0.211112304847230 1.72324583210194
5.773003249920228E-002 5.152680169452609E-002 0.221458044494014
-0.741161170604814 -0.321503799212372 1.18267450214352
-0.272101899287228 2.67975558028945 1.99162209379723
0.461728522072390 -1.62303907882244 1.35676920847503
2.56209572671204 -3.257723276191366E-002 1.69018067402233
-0.920816573763986 1.70942497007842 -0.961244095257149
-0.562190025403444 0.462356593082341 9.021359334489711E-002
-0.245116383126091 -0.445294223831281 1.63305504154291
0.712779949962698 3.06323500452210 -1.91064047781299
-4.608388836074839E-002 0.887102456054474 -0.599176465498767
0.742700765994637 1.01475007955597 -0.271816775227736
0.522241744675086 -0.100173941565694 -0.696712834566459
1.869690152913263E-002 0.398104063499754 0.843559459910124
-0.612857659191684 0.259608006693476 0.185562256983836
5.12448603433634 -0.531618920357112 2.92028830941446
-0.803126461586321 -0.216827891819968 -0.555808329296824
1.21769482266385 -1.08138836379100 2.16042948417464
0.211423215211705 0.980369095254720 0.475954617731925
0.612775097355628 -0.363579095982166 -4.620797525576583E-003
1.67577637228290 0.438200480079946 0.127610160493672
-1.00229749998738 0.263846264377958 1.97371780012368
-0.846270146357677 -1.88272754932742 -1.09936010499790
0.818225333263485 0.488157434398569 0.448937912809375
4.918451728551294E-002 -0.163047588691625 -0.368715401403445
-0.275769345479385 0.646486237321998 -0.326191872657866
0.568922040317939 0.330227995067568 -1.31475625723927
0.910320494896691 -0.697043691210179 -0.310306583435912
-1.58119473812516 -0.801623609229794 0.658138328714404
1.97605028703914 -0.330744607419901 1.65822908795539
-1.08258192858642 -2.08165111609381 2.74125416288427
0.283230217994833 -1.78804642483333 0.907324988589472
-0.452610446035182 -0.769298710496144 -1.39067164857514
-0.503425985940661 1.11552349708690 5.842645054308553E-002
0.863840120000212 0.318254184461045 -0.341366810594247
0.269806657625512 -0.501781381125890 0.253617321025563
-0.647732629507510 -0.483007556614904 -0.722984386111232
-1.08201832864602 0.452161739124122 -0.593943420635185
0.134283144840415 9.336581969596837E-002 7.732609167803316E-002
-0.701006398576938 -1.48951514266238 -2.11374742302841
-2.11028667132699 -1.58300668504917 -2.31825557611917
0.928930824160009 -4.632744002773256E-004 -1.01811777049271
1.55302770610819 -0.538637864291450 -0.628442140502074
1.89909456086510 -0.243179111751917 1.56384550082732
-8.836296565415115E-002 6.355079288306849E-002 -1.01639272215604
0.465287268809712 0.342356180097893 -1.20034722886445
0.490546776927714 -2.09282552229802 -0.330894080724897
-0.123800091995985 -1.68748387348032 -0.365833208558383
1.29891310553061 -0.586270682713932 -0.874192442253311
0.186804491673887 -0.740832507824618 -0.344780659893082
0.472920669306239 0.372786645900016 0.465193656129128
0.384913901109930 -0.774629270123787 -0.351063593988160
0.368943415635777 1.92024726909313 -1.40209791498593
-0.334790343774147 -1.08336158382799 -1.65331062330742
-0.367012690272010 2.02886185044386 1.24365645071253
-0.681762585996697 -1.27844484016874 -0.441429380896526
-2.47700527213446 -0.368465964629614 1.83328477573659
2.91393495605827 0.891598504062235 2.40623428034883
-0.101473844142335 -0.419782346013758 -0.198213140148956
-0.143017370055777 -0.909986366935255 -0.292703960661377
-0.674175521906387 0.500091155707503 0.283894104060466
-1.01193002649768 0.773004456223842 -1.85295754810275
0.308310984644445 0.136780419303871 -0.601254492857114
-5.638082876021548E-002 -0.364877347058119 -0.467079843062081
2.12229490936433 -0.427289693454622 0.688437761807482
3.10913717745511 -0.207706966515202 -4.40568880870430
-0.905569346288342 4.169646266584507E-002 2.24977854032337
0.223613011879439 5.71419957511269 -3.87721095872206
-0.282029131603585 0.846017551193843 6.142555075464757E-002
2.18641583180580 1.11011590016683 -2.53878580296606
-3.11194756830076 -0.674997800341228 0.420247094380235
1.39200142677936 0.479342523412614 -1.29911133398180
-1.71896699972137 -2.22922865943926 -1.11525879594398
-0.701492795185533 0.210237502606670 0.270581029824838
-2.81694686061100 1.43786789210416 3.93123973507307
0.189113684800702 1.21577084695646 0.596425495430616
0.136391024063039 -1.05359825334776 -1.92136320794344
-0.487743545217644 -0.993415122736399 -0.180733784483576
-1.64840881120004 1.04465462235705 2.98233302768387
-2.597791418965283E-002 1.47153000309063 0.386613507821503
0.734264979008041 -0.272220646421220 4.481193664299955E-002
0.507770976379787 -0.763151749058076 0.188120438658440
-0.736942699040104 -1.04669419355125 2.57924933275209
1.09095344288679 0.852249537176974 -0.450051314911569
1.24342519084825 -1.55628571407000 -2.12650045233415
0.387652176594152 -6.58125193332577 -0.350082941978929
-0.797746848811322 0.415860293036880 0.832928201547500
0.184505885634712 -0.691873571001775 0.204753398639102
0.343305098049475 0.672094882138392 0.216868341294290
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.58172400872256 26.1797419422351 22.5445747197596
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.1370970658161 -8.47269612850887 2.83672849578742
**************************************************
Configuration num. 226
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.525374196035719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2841130186359 0.191949119606301 -0.166528522162618
-0.464005986653794 9.74647303634680 -3.206164771461384E-002
0.337738391335157 0.549902474614957 13.5417119855109
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.43654731022490 0.510850697547736 1.00344884479829
2.37431650875450 0.494961142816394 6.06777653822446
3.92564660922745 2.89422813300495 2.78091437212277
1.43199268519502 2.88625052644378 4.32688792616221
4.92228862584509 0.767780531543041 7.69200568444333
2.25321914687513 1.03147264090363 12.9227019624228
4.16999748779023 3.26806311055924 9.34328296706215
1.86599151388319 3.26991476600993 11.1778401896029
4.63966278798349 5.37182587209157 1.11391361517968
2.01736604232489 5.37347784508758 6.11962437926090
3.87516647411555 7.83550179896286 2.75388493427560
1.36958926141567 7.67427654514402 4.34619195358839
4.53799574194478 5.75240078532887 7.80406420223531
2.37060980994843 5.85027031027628 12.9684892073109
3.84770917491634 8.09062058061064 9.39665717730908
1.50942724591319 8.12071002687471 11.1428904875712
9.51684587507370 0.530162828055705 0.925399411037437
7.53342284355454 0.751703852631660 6.15937608664797
8.86228792395479 3.11511111710161 2.62126571001480
6.58603514243031 3.17203126613853 4.49829536130158
10.2033931645970 1.02078857446766 7.86969281404889
7.39877272936009 0.951183253489201 12.8203386557892
9.44768443647916 3.42914166675390 9.60255997830407
6.93515776470346 3.33929192790093 11.1605081814673
9.63703035229166 5.41017595573374 0.864668408599245
7.10868834044826 5.64959160849243 6.20700304702764
9.04481989883165 7.92435120761439 2.59004965780620
6.71934583665054 7.95306022812245 4.19206417878797
9.73618819185864 5.77332273932413 7.73411042900355
7.41917037308259 5.93237347806893 12.6863741830461
9.36362373101563 8.22865573485305 9.27304774938175
6.68954219752561 8.25163897410138 10.8346419701001
4.46898734932674 4.37056091551798 2.33989662778463
2.43568074652718 2.01001982649653 5.34300712057486
4.21166091981906 2.08640092224110 1.35270607977372
1.52498001217713 4.41587486223755 4.87209349362452
2.35712165416799 2.88538509891340 3.03908119322546
0.624237560955051 0.387089830309453 0.243534200455127
3.54023206312338 4.92050852627139 4.147417124115761E-002
4.41577967662265 4.87563255738266 9.07853657563711
2.78198543891924 2.43488428680252 12.3266908792515
4.66575699381591 2.32882853333594 8.03201099768528
2.14180661301816 4.85606361223008 11.5895156756533
2.56770154608277 2.99918311234083 9.73849932789536
1.43262601858189 0.574984516847114 7.36579336649332
3.55579424930164 5.10482282773760 6.55985495800307
4.08218840773266 9.44697229439077 2.39433996842334
2.15725775898165 6.90321469786099 5.53243286786050
4.38433574368648 6.93712298756868 1.49479411615009
1.37651464324462 9.21360930765732 4.91968782964289
2.27227052387301 7.70344796836780 2.96980021648858
0.876143722057471 4.92244588212665 0.478972350507324
2.81509089915242 9.59051267151049 1.920535744680735E-002
4.15173880489715 9.67997577717466 9.06743321990249
2.24811009272643 7.35945452205624 12.4630746363031
4.08801142928101 7.32362347974677 7.91889926054996
1.60933805091481 9.76413072724631 11.5697594232975
2.20832091015055 7.84609600316962 9.67029035518744
0.880830089040489 5.25240755407717 7.29653240995655
3.52972550119724 9.98575657276331 6.48736342734546
9.46874615531032 4.52934039430492 2.22366285083954
7.41575000416304 2.27478871222143 5.56591958435046
9.06405012234103 1.97242681733851 1.35519987335195
6.91990000998068 4.62470173898358 5.03388254281078
7.29133400528684 3.06828280169038 3.03384499604403
5.88106914427548 0.174823371436681 0.305447078978612
8.96642022156371 5.77537651466934 13.2012884958914
9.47973455522123 5.03858064282749 9.14883786417170
7.39947531574629 2.51793016743865 12.5118845725606
9.96751561971893 2.59021851316556 8.25081518154179
6.97444097481530 4.94048532865689 11.5221295881757
7.86358150777870 3.07449324138731 9.82066847303127
6.57411316619152 0.539839774226382 7.38588002898508
8.67892788747958 5.22407572159291 6.68151309859221
9.14899563458413 9.45664721567186 2.21539688497963
7.21023804313281 7.11698898865462 5.53646446641320
9.61259475760424 7.03085303437283 1.36920885054437
7.03449612191935 9.49412614628717 4.80119713125786
7.36046593214752 7.63679969070630 2.70323166894471
6.15168934007008 5.20498758580672 0.492118960061504
8.45431993407270 10.1876193046244 13.3219851994054
9.67917945521420 9.78181117619387 9.10111883212098
7.45771569236267 7.41682695614861 12.0548014041315
9.71157208581257 7.41363622097381 7.87374560946903
6.73068512629836 9.89058339658710 11.3196628858560
7.74075645365271 8.03535546989871 9.56868067475618
6.06308581114015 5.79437600493809 7.31442936332037
9.12329877622772 0.672107310754661 6.74340737138221
4.92874832799093 2.54560157484047 4.26363485243338
5.13081905891208 2.96808101199806 10.9114817545323
4.88992324494546 7.45420823711215 4.14550566543294
4.90445987718851 7.69855710474097 10.7901226489413
10.0849119221081 2.32939497855511 3.90481992403090
10.3433711848616 2.96755588145703 11.1166859969898
9.90772602688624 7.31183425677174 4.11756651237213
10.2148739266374 7.47214369596311 10.7428845264959
10.1107133017533 1.22986240017039 3.64908529750949
4.28261295287137 2.84917052061817 5.03645727092074
10.2609857866123 1.93894667549225 11.4960021112261
4.32301935393237 3.53621748751070 11.5282407337311
9.92475317212182 6.27888953756994 3.79019831677332
4.58457869420261 7.89013197327626 5.16218565503678
1.613948336705025E-002 6.16319347508037 10.8851206279061
4.44115485958618 8.10917323192634 11.7399060519053
5.08438059539594 1.44038126105260 4.46529796418859
9.88615477853706 2.37403693446299 4.94579321271523
5.09774801324335 1.99687419176016 11.1938098815146
10.1322280881167 3.73133895438830 12.0057261892937
4.70959033039283 6.43699561317618 4.34883353647629
9.37599088162315 7.66681628532915 4.90106884114110
5.11584980079711 6.67341178723617 11.1615530570831
9.46623708479337 7.80422997345859 11.5238661521606
==================================================
Total energy (eV)
--------------------------------------------------
-810.650906181949
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.371201114410206 -0.828227375232621 0.526796325440026
1.02197705315584 1.81549672086171 -0.672658805766822
1.68575500775936 0.258254613626387 -1.57687113504176
0.990019284022668 -0.913841130472247 1.06497052115652
1.36721941139320 -0.522194925178486 2.17327701584956
2.63519874645943 -2.39493583001580 -1.85341605151235
0.841366492012368 -1.58553678371375 0.676147430322506
0.764133530814512 0.461044791181548 1.24385064470212
0.708357306701385 0.414058499183941 -0.227670117803455
-0.634653956802425 0.330449107639262 -0.430578868906384
4.396874275888924E-002 1.94165335818898 -1.12013284193011
0.297998381090707 1.08275202324551 0.388540486274541
-1.61806413740669 1.28268412417940 -3.75387669101825
1.04340353411358 -2.19117818105461 -1.22169786094941
-1.28003142948137 0.720065146646593 -1.96439194076659
0.571895401473390 1.03020630688448 1.42375375279108
1.02384608906484 1.16455216340143 -1.99465334758742
3.49586354886283 0.442302027646215 -1.88022355242759
1.06004358144771 -4.10422877453161 0.669256281901640
0.404748466176702 -0.939263110947286 -0.478042827279964
1.30112300836748 0.659823356839832 -1.48362384601929
1.44089706798249 -1.99236141972824 -1.55191840589929
-0.568697340616363 -1.564722247812875E-002 -1.71681353052362
-1.55670233501715 0.322535067344665 -0.272537477223444
2.02065204181231 2.53512632126793 0.745382781827587
4.75413113189622 0.800927572296738 -1.59236795561496
-1.01957814143937 -2.27911106510032 0.316562374264867
-1.63352100258008 -0.164337294872817 1.41335531210541
8.200630328178707E-002 0.936561036050950 -0.155565547453994
-6.969006607440223E-002 0.726964715006128 1.48004948416215
-0.844706766498950 -2.24275280915577 0.166611528591048
1.12660968108688 1.79536355060079 0.736810403054068
2.965095781491699E-002 0.689016205084960 1.09435491244456
-1.31523146452802 -1.17482854147109 1.09132167546632
2.367640829318042E-002 -0.792082064551387 0.266590840815396
-0.209926344166763 0.676483044163475 0.808462361888959
-4.769580037395581E-002 6.618056525924519E-002 -2.17157733286977
-0.580056568533821 0.437983186395884 1.54624393550238
-2.14322188528522 0.393478984871526 -1.77194797209153
-0.494150310368858 -1.34216749625723 1.50444265965254
-1.82548777355706 0.720972590685327 -0.243616605558423
-0.635378380960892 1.41895690272455 0.685794923688616
-9.152764662083185E-002 0.380366861155007 0.875228640320001
0.616541122081544 0.185250184254098 -1.09827150071593
-0.919742581802982 0.144858505616368 0.830911034893743
1.04000416091422 -0.260483789663727 1.56868655572391
-0.184032262259311 -0.308776099702255 -0.187395784353944
-0.223969431961500 -1.03370180733282 0.318211544265068
-3.674733095380068E-002 -0.412931209201333 -0.179680514949973
-1.586032234284953E-003 0.278060390825630 -3.678193327047297E-003
-1.31437164253798 -0.912367920999075 0.402072993275248
-0.851851851425826 -0.110001872569631 0.689092307502322
4.558392419132423E-002 0.664582400184732 0.897110729600673
8.968570347443393E-002 3.680624210899577E-002 -0.573288546073501
0.151988535056884 0.960572769334162 -0.831858730443771
0.229837315854642 -0.430474619286832 1.62505293837717
-0.621799016831435 -1.44768691167437 -0.489512969648887
1.58588787312244 0.527734577871503 0.756243536599422
2.45020742514908 -0.455792445515258 -0.708315218412688
-1.79828042427648 -0.357197300311569 -1.35092814083755
-0.287938542644982 1.07641549409790 -0.865177201318031
-0.151662840990994 -1.10761022161710 0.676727140459336
-0.810489997619972 3.22433275656933 1.02508161629326
-1.34802884384875 0.409033915935139 -0.883406720173168
0.925121474632702 0.229175732368336 -0.927240756627254
-0.675690222699280 -0.214816813552424 0.523139785507786
-0.570251538256040 -1.09817007609839 -0.418203628685335
0.468847538473905 -1.20286728332791 1.18880753434645
0.612931541200241 1.33226685065934 -0.903360528647836
0.112426674986189 0.134540238241748 1.23452300647120
0.579722502130610 -0.342210405699250 -0.288505208011407
-0.569097461567238 -5.807664313163823E-002 0.675214448870799
-2.79124749585839 -0.407095305801062 0.922468003671089
-2.49116130190978 0.309389205567775 -0.500845789551233
0.842068813554869 -8.508279004324999E-002 1.55905954419877
0.513346521371074 0.422606874125096 -0.800474536505843
3.762096646460274E-002 -1.75662443937212 -1.12191273548677
-0.601130063047650 -0.228529218258928 -0.218514344115881
1.29395751015670 0.490230390691747 1.21256974744409
-2.682441109544651E-002 0.265911239997893 -0.564991958360888
-2.84246517282192 -0.116095178177274 -0.927501386337880
0.115387087379445 0.819270317510905 0.620918538080201
-1.09654922674471 0.571737675238521 -5.365073441780951E-002
-0.481010754189456 3.664620741658801E-002 0.694785205018205
2.474291661245403E-002 -0.776541520144598 0.701430415234703
-1.13202980983738 0.361878284856209 6.818905485386874E-002
-1.50115200119644 -0.693488611310268 2.25248108547716
-1.82684484217069 -0.579781802949897 -0.906056874978220
0.434636062520785 -1.87294993204599 -0.407282150531926
-0.677645363539331 3.55539573399617 -1.37848448390229
1.05796124021870 2.09986386496836 2.47020841686147
1.33399751241451 -0.630913588005870 1.82345709263164
-0.348477798144691 6.987637619858672E-002 -1.47324810521114
1.34206052786537 2.36083319905396 1.70982079458587
1.89632256910179 0.400167801525851 -4.36281754166844
-1.46356447646741 0.993234113130139 0.510654352337758
0.302637295421873 1.02807513506345 0.288803200407227
-0.841739847314518 0.520419376876909 1.47622044309304
-0.317813858771516 0.117312789062475 -0.360274351531530
2.23784003322126 -0.566681957589228 -8.876802492271185E-002
-0.392103936701313 -0.784883565875139 0.868743934241323
-0.126981930081231 -4.522882670068738E-002 -1.26043293576234
-4.163245974095918E-002 1.02313061374127 -4.339442445201325E-002
0.401218319055150 0.245701442796546 -0.804028280809333
-0.402257187974573 0.769319411534564 -0.416548855087529
-1.42538192968786 2.191399981915213E-002 1.42557319877436
-0.741121030758101 -3.50796083188723 0.841614362973237
-0.226226516334528 -1.48407456675287 -1.46870392488871
0.350100175515058 -1.93694633136786 0.157845400274650
-1.48766822774041 0.405973861290532 3.15917083174893
-0.738884076990693 -0.276666623266855 -0.826464431375628
0.831512569350069 -0.577730706299486 -0.245737965117288
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.9274012311835 -6.51814943672436 -1.48449006864105
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.70579473005549 -24.0224466575735 -4.05755299968490
**************************************************
Configuration num. 227
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.525374196035719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3097099944205 0.195026425261164 -0.247078885859940
-0.463061342271128 9.73596706499979 -1.548535957149538E-002
0.337294418892313 0.549179602856091 13.5239107905484
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.44629085068859 0.568262575146169 1.02373740545614
2.28971147506673 0.556204305042691 6.05322706362011
4.09794890998833 2.95057578116767 2.67719758382745
1.51027746797426 2.88482796671151 4.27680236021798
4.94253466001925 0.780148483656594 7.61759506593448
2.31302832719209 0.825172023053967 12.9315564433865
4.36305571429922 3.14652131487252 9.29933275981277
1.86797369443997 3.25386136639673 11.2134848533872
4.53575781305199 5.42696748436827 1.03780347106999
1.99399134116619 5.40166951229853 6.06804788737935
3.86584196050987 7.98607408917427 2.79500733057029
1.38446088406018 7.78434006570656 4.41476529694337
4.58627915993915 5.64347797535968 7.58672561558875
2.31838390124997 5.80808885362332 12.7767422176829
3.86298560191050 8.08293771886462 9.18639393604913
1.43514278843484 8.19942035818565 11.1527559772138
9.58982727770290 0.625958077791778 0.781596839475813
7.45046254878739 0.789520682809972 5.88492790616376
9.07631583998806 3.06688065152568 2.50780609559984
6.58418231194748 3.14636934648235 4.33494665539455
10.1436694704661 0.934543898656604 7.64689774656751
7.41082228103787 1.05488847548817 12.6551150318442
9.35074484476521 3.41910553945521 9.37602193606923
6.91158230906071 3.45287867120124 11.0654942802939
9.63604395435910 5.65933877312271 0.738628254312154
7.14135224656589 5.66156310322980 5.95863609117191
9.11090909728698 7.93316385453872 2.57665392683661
6.68475609116655 8.02012604815096 4.25649520701096
9.76896329217410 5.83618315997964 7.52336884890450
7.40404670012167 6.00978748537085 12.6444227675521
9.22301852322501 8.27954426742560 9.18787079885217
6.74333676188791 8.29498030587179 10.8015556045208
4.48192288278047 4.52095152720777 2.37237613251602
2.16381377024365 2.01875724732593 5.43449258919056
4.62988543754509 2.15733936451281 1.40465951272805
1.51777584836170 4.39757176976355 4.95279768349756
2.43436029993591 2.91112014604797 2.93033863259364
0.738639882481254 0.149562135568237 0.306714464243692
3.41833281949938 4.91653116098391 -6.921630099563317E-003
4.42577027239871 4.70782138876739 8.97318481003433
2.57762461676372 2.44251106610391 12.4995154358552
4.80343687511187 2.37212553971117 7.86962357844297
2.13143766528570 4.83519995660615 11.4856623701702
2.75177321688481 2.87751220218967 9.84457009806417
1.22097947843288 0.488097625135676 7.21508653288390
3.58670114286267 5.02200951630159 6.51189003143063
4.07724329949263 9.48561568425598 2.39569532259756
2.26146546612071 6.94339295482917 5.42263344591058
4.29419787297405 6.95863025467834 1.48556423527955
1.20000181541563 9.32938860112072 4.92540852522638
2.24188332102111 7.84522988658500 2.92385593804457
0.786842653411226 5.24854335990711 0.322120176361094
2.81540432680487 9.64474063889053 0.259882740826228
4.05754035595077 9.71743620978597 8.87775589729241
2.36864540364029 7.31180926849788 12.2337235202466
4.01703703202855 7.23313613384104 7.70024736003174
1.66558787302741 9.68668984462752 11.6300696840934
2.27619763379964 8.03207194783365 9.74437412214134
0.989236040588306 5.49462240248518 7.25958736635120
3.37776985790450 9.98725761135462 6.53321057238962
9.24047128167680 4.67397934898969 2.00035178121911
7.27167447988001 2.33465256779036 5.45802939308297
9.31647439596488 2.24433360725896 1.14189566563048
6.68020726408677 4.68483069272884 4.72876357159125
7.51720065896428 2.93596962338580 2.92535840804936
5.77546992726347 0.127383850307121 0.114512280727708
9.02164909540535 5.78592595014431 12.9827404844246
9.70555865587183 4.98110993393015 8.95699616467452
7.58562364237219 2.60857324670425 12.3801260937565
9.89911015137391 2.52021541024566 8.06385028431668
6.84507864999472 5.16153904102383 11.4152607825581
7.82423507262047 3.45752293607949 9.74444204380650
5.92228469820906 10.1016907074940 7.00365594176978
8.71680371563723 5.13745574955087 6.36002495631601
9.09462234040831 9.52471421819709 2.19622870125206
7.17805571667988 7.24339828710968 5.54606506562653
9.41443906711878 7.14966436205576 1.19959582132132
6.85143717550022 9.65353496216491 4.48319070121611
7.54087259144760 7.54938221414910 2.98710484187987
6.05205064930616 5.15432034897149 0.312737476217259
8.39217397632821 10.2662990602452 13.1937658832867
9.68244265591514 9.90732807251491 9.03416279673223
7.44036797697437 7.50453615013805 12.1144244493989
9.76317159408518 7.41767226813936 7.87938398284179
6.79469649278449 9.99035072205099 11.1863849914021
7.54019970187463 8.00449899364210 9.36734052146347
6.15283433902270 5.63355193257436 7.18744139410818
8.95654521773310 0.549267796742695 6.53130353101555
4.89202487262111 2.32812701816294 4.15469935653206
5.26207906532932 2.73191137947227 10.7831209184490
4.87080548693473 7.69697064562368 4.22787302731766
5.05647386603584 7.77038218072118 10.5404464345884
10.0453793660641 2.54046635876386 3.94639445406445
10.4066558598458 2.95407583346310 10.9136547086836
10.0607103086561 7.17260586058864 3.97365228506787
10.0819639242441 7.63899404634700 10.7125318931442
9.71799136278126 1.53435851939568 4.20599402099394
4.30446067360395 2.44883469473343 5.01858118993817
10.4327963036320 1.89808686019550 11.0949293130348
4.59997885637513 3.11806882972971 11.6220916894352
-0.106395833300449 5.84177671926094 4.08370102345012
4.47355986950603 8.30893565799445 5.06214631725084
2.860635892916172E-002 6.29363854833096 10.5760656859110
4.36670310894815 7.99601335364979 11.4034793992845
4.90609766684047 1.26576140073189 4.00924828208355
9.59261971164265 3.09877518655616 4.67059444233300
5.19702625441868 1.59591293598391 10.9635702650257
9.84477427687559 3.35495232850930 11.7992798019808
4.66723245893652 6.66063252509415 4.51174166633754
9.49697545726110 7.53934066208095 4.91122689504911
4.98706123241742 6.71833584324479 10.7419858514570
9.44550679396981 7.51180388271716 11.6881596449333
==================================================
Total energy (eV)
--------------------------------------------------
-810.296228687173
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.58071464693570 0.408572318334643 0.472459132826058
1.25430028998682 1.529650251379519E-002 0.216317380479202
-1.54294880486556 1.93285784177904 0.864904752657002
-0.613650413394393 0.625155799183946 -0.136109263297849
-0.270226246491741 7.847432204969158E-002 -1.46868390443771
2.13853968218225 3.35932689451829 -0.563567253290099
-2.71355732356156 -0.787040127796901 -0.110631729331680
1.21058848649304 -0.852009781923931 -0.479911441702095
1.66180953975259 0.266118588314775 -0.534184372317362
3.61302528593427 1.73073817084822 -0.815798739345191
-0.483264112405842 -2.80408498173703 -2.01854124848527
0.264704386158074 0.643067855878583 -2.73180113144070
-0.897791915357432 0.648633842001190 1.60418516986705
0.973302721119525 4.199138723618945E-002 0.479480184595964
-1.15975485119337 0.967423739690510 -0.655932476748826
1.42447050574506 -2.93783246321911 -0.574573805129293
0.105486412168043 -2.259647015578426E-002 -0.205509038406158
1.55184224389195 -0.482458937268567 0.124161148471433
-1.00297183900694 1.88302803038818 -0.726180839651502
-0.717825849450194 -0.879644477912985 -4.06367191917807
-2.19205674461504 2.28206171133981 -0.900142047666619
-1.10424439761777 -2.59056122393993 0.257919906387789
4.11686797163097 -0.379809413059332 -0.574581389495644
-0.353296799825280 1.65516204441534 1.95002788911562
-0.317195044386649 -2.86945287114395 -0.891435182304798
2.31217209793447 -0.258705692367919 -0.991023618594567
-1.52270919383743 -0.710181966646136 0.262823587592723
-1.76877763394676 1.28215755054913 -1.09626821039934
-0.100208566423080 -1.89370472387030 0.374326382832731
1.09392398636015 -0.556679518705083 0.881204624345533
-0.604288513540522 -7.579976364896582E-002 1.20400125643467
0.764999915338309 1.73266755787621 0.812694994936529
-5.168291466808123E-002 -0.549057593647027 0.650043967580701
1.37864819936438 5.451591310207302E-002 0.755849388242610
-0.666222209379562 -1.60776490844491 -1.78758297207471
-0.495393719818046 -0.712598207994128 -1.40093990239827
2.735855713392721E-002 -0.296524244318222 -0.387153170106206
-3.51901398840059 0.215697566962310 2.60582086816156
-0.924028856055882 -9.865006067000458E-002 -0.795519319520295
0.580223619681182 2.41508472582817 -1.23773348679773
-0.604630479111967 -1.05156494928913 -0.219558877710930
-0.270559457316677 0.675110948664537 1.23741406645329
-0.187236291007361 0.263779600391658 0.446935673440474
0.378779146504888 1.266131026450631E-002 -0.563477131306845
0.769288231661581 -0.223698792630697 1.01188204378258
-1.74539203564842 -0.696167706176849 -1.13922331952416
0.805461535267725 2.43878364475535 -0.282636705043092
0.365251042428574 -2.05646216769043 1.67742221013452
-4.892488375897917E-002 1.01623262291231 0.934266444275282
0.362183123666638 -1.21814318914543 -0.915053269144610
-1.31714596366816 -0.519869149703488 1.90654493546964
-0.129175636581315 -0.598163944485757 1.04551540517192
-2.36851916935816 -0.805149024703419 -1.54247990304788
0.175607585177644 -1.49145977928153 1.95093676043564
-0.288093710865064 1.17178438436136 -0.533525766908726
0.702159593614715 -0.444737753967207 2.59609355915249
-0.241427326719213 0.777176960892002 -0.987574503111129
0.935447902788842 -0.339917567908481 -0.877157923434300
-0.664867978662734 -0.458700652013815 0.809624257792397
-1.89333312617847 0.272657988628876 -1.76002553252058
0.965321610382167 -0.482540771416454 0.322036281714838
1.83391334163464 -1.53602821800840 3.02822188634256
0.749407714822469 -2.63776681131326 -1.34814452787342
-0.250197199161339 1.94379506911702 0.762279995715808
-1.74427915289814 0.122391600559891 1.23882230443710
0.992063068097836 0.928642724343655 -0.556473753395451
-1.30080511510426 -0.277659911367092 0.471071761102787
-0.264034026248590 0.504250231387817 -1.14520403455360
-0.557313072493657 2.49876320014758 -1.51884392943623
-0.771424996902106 0.105737996915532 0.535458472151985
6.798183568505228E-002 -3.67172850178503 -1.45218790441386
-1.51349652247782 -0.989958313264532 -0.438134354571075
-2.156266598616625E-002 4.908489020299240E-002 0.201376762715893
-0.418154378308529 1.91167012238396 1.32766637503275
0.478670224723425 0.382324236802932 -0.285360095974495
1.24692437295463 -1.32563119398982 1.55806055825960
0.240014540147790 1.09383706574945 -0.309797437904813
0.322314163405525 -0.130419244925068 0.716643830187457
0.338643457850555 0.271858483181480 -0.850938746021897
-1.67082086225105 0.663741354293084 1.83456574168791
0.556017906342709 0.726009910650917 1.51713412377201
-1.23849511031753 -2.66879967490636 0.644140800308899
-1.13344848846609 2.68877117204187 -1.47123102985202
-1.32536424367015 0.754335538720635 5.523501666177182E-002
-1.032565594362974E-002 -1.67401444090987 -5.483392906247564E-004
1.59564479757377 0.890907871496534 0.342216687476867
-0.871301404672492 -0.595112991645082 1.12526283692636
6.993677084659097E-002 7.743552423182106E-003 0.481715576628811
1.50968623864041 1.25287365653931 -0.730973479407450
-6.422612150108956E-002 -1.18792924126737 1.79933553782484
0.196548497208946 -0.428366907035118 0.819628161872665
-2.17469570815146 -0.506854824404247 0.794041449192164
1.59961736973277 -0.480450454209632 -2.40616234323772
-1.07390444872643 1.39551125595924 -0.551193871931265
9.289720366835572E-003 0.814948380993069 0.435147387687138
-6.508606900267644E-002 -2.17469298065979 3.027016872269976E-002
0.634736232289947 -0.502390979095911 -0.298972105304209
-0.709145532987344 0.718354055977677 1.37143891902589
-0.243204286242166 -1.08526314963558 -0.252779336863534
0.615688621243559 -0.105711074548613 -0.671541374990677
-0.626118432803518 1.63718738470132 0.281928250068471
7.315448065528633E-002 -0.106739892330670 -9.421555428845510E-002
-0.510264250587303 2.56816562385114 1.11289717844176
0.644984117935196 0.693521015718748 -0.198538944884766
0.695428054932506 -0.892486920028590 -0.171130061410750
-1.15559963574366 1.98691481241260 2.55703369108685
0.428479767282196 1.35796136306944 -0.444405568806886
0.623229994118793 7.057777195742139E-002 -0.376708659133261
0.151095099670018 -0.297522514892882 0.160621599412448
0.658428374349822 -1.00385925760662 -0.991314199793813
0.506941422428655 -1.40729604884184 -0.230242932881229
1.20703243387780 0.534399191912296 -1.88996249574883
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.7441800851012 -8.80310352011836 2.36928104067912
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.43563724366112 -12.7876961521972 18.3712002837912
**************************************************
Configuration num. 228
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.348191487666252E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3130662888867 0.178320097565247 -0.228397559963671
-0.464974754729833 9.72867787573412 -9.958536024402698E-002
0.334491017451331 0.544615130977016 13.4115076528907
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.56849560013825 0.606338260420886 1.01306152321432
2.36591866626232 0.676470599188306 5.94791085571643
4.16291099206722 3.12431929808193 2.62125764700749
1.64293834495474 3.11024245911650 4.15922133901459
4.91307401984584 0.811103489174123 7.40396064936174
2.26278151225697 0.951667971588123 12.8328298103736
4.32941741707598 3.14821478465055 9.30883425924813
1.89707820953976 3.13860121033272 11.1271729975350
4.55188900053653 5.58488487390006 0.852283079491015
2.15516197660041 5.42049113375921 6.01514173690439
3.80559389847168 7.85601538196714 2.55421831081435
1.41466628263834 7.80864936797039 4.38430158718390
4.66441829856664 5.52885945439807 7.76649569353705
2.47067738098765 5.66896661984011 12.6098164991176
3.94698551622068 8.16783422056718 9.09062607486287
1.59346370437922 8.08840110309428 10.9898532258500
9.67118696092303 0.627040779893397 0.831890892847444
7.65416023849382 0.722732216878916 5.95029261264655
9.09505295551835 3.15125598828703 2.44630972107814
6.75909026103970 3.16455400965062 4.44807111785181
10.1551794059624 0.945256797825069 7.58065744632949
7.51993845537064 0.985531224529799 12.5200098582593
9.38444834386413 3.36033208154128 9.21118262212536
6.92967706272391 3.38329103976052 11.0048701248217
9.70803274569155 5.52902638413622 0.709858341670164
7.22476203469847 5.65256183365901 6.04994858027143
8.93017011273773 7.90579402880790 2.43829037051520
6.56715726416550 8.03149589991719 4.20779260792790
9.88366759936893 5.64308018167419 7.46640807882184
7.43268299035895 6.01844479866360 12.6497147111988
9.10166113580246 8.07623664395064 8.95945826013180
6.68619077192506 8.21220766939071 10.7960819565905
4.36217185639697 4.66114814650997 2.18444901982311
2.38167971662505 2.17806471250690 5.36095921415243
4.64959203812472 2.16211618311690 1.29176437003870
1.68669348279883 4.62676666912814 4.65854798660668
2.56804653225815 2.86461183577169 2.89325418062416
0.836133525347902 0.173468622522767 0.502516616111406
3.90511873202383 5.42937495093579 13.1382944678178
4.54002848262937 4.78918026819640 9.16965592750216
2.60795100581244 2.49762742072826 12.3745982856660
4.61373529820245 2.34559401961592 7.97929714656596
2.03650471162210 4.70236847491075 11.4162716189141
2.69332698786162 2.92376864482267 9.72727103355130
1.38952871689100 0.736401730482432 7.32831270438634
3.66718989928542 4.92638633857881 6.48963923694862
4.13553660151283 9.36835748410010 2.26541391836158
2.29450278485199 6.90908277327201 5.58541462545479
4.23142034234340 7.09930913105529 1.19576110565959
1.28253708197524 9.47198606526840 4.73274020449550
2.27223786258026 7.65615243670031 2.98607702454862
0.870690868898994 4.93201482326020 0.361533023987737
2.91065296594749 9.72249260431898 3.498665228799856E-002
4.22142449820684 9.68223608978327 8.55483198351435
2.37901232229038 7.39819225228869 12.2280402285264
4.38333730559130 7.05707541052577 7.90985995176598
1.62428266917021 9.74782054647983 11.3974266435648
2.35904799860006 8.14804550999205 9.46787286089042
1.09990792882058 5.14973483848470 7.23655822057344
3.31627037657088 9.85952491120623 6.28980421177297
9.35311187673449 4.67176604016779 2.01304837753456
7.52406957751846 2.36594041180576 5.64722622339074
9.41166929497933 2.18816535748382 1.14677120758102
6.80857177225664 4.77962633515528 4.71618741223845
7.58571287590611 2.99732665830707 3.03812024286912
5.89129051640795 0.305444843981888 8.131404606561091E-002
8.96616055331838 5.48754229222033 13.0024528062570
9.73995940300793 4.89607805922561 8.90653986176032
7.70156658446365 2.58986441370596 12.1587180340142
9.89046396152945 2.54868245625861 7.94458364840169
6.82527249695429 4.99818964258288 11.4133731453584
7.72105106724000 3.30113998971391 9.47878238257801
6.32477049704590 0.522240076266555 6.86075280805159
8.80630685643206 5.28680814408270 6.33631841516313
9.02425261757332 9.47599718420846 2.07966527383776
7.05057748548699 7.25769591143145 5.66631464989663
9.40444686970299 7.12590328660886 1.01716925928340
6.82960353436994 9.58413349076511 4.49524778631358
7.34404724320357 7.57459732888154 2.84369414880597
6.14545222091644 5.67964827873984 0.485792680850725
8.45435370309330 10.3222297607955 13.0503684736050
9.32537229411287 9.64160695405444 8.65403563201018
7.54475408639853 7.53647814617506 12.0473473314782
9.66232630561193 7.30848216855857 7.55863368061153
6.66481918170596 9.81474553213839 11.1242785483600
7.52596314189918 8.09854812749194 9.36312835711043
6.20490020936236 5.24460185033697 7.32492693829136
9.13969894261461 0.527119210086803 6.41501968561579
5.09017648266053 2.62029831066059 4.19181552108903
5.23910343230580 2.66948415836140 10.8010181639135
4.89691248629809 7.38137255474666 3.95551241819768
4.86728794460531 7.75892738082305 10.6788593658550
10.2256876649149 2.61303928958373 3.77294607054606
10.4000461968202 2.78905558212901 10.6312526808081
9.98552946863919 7.31355252015770 3.89449028298744
10.1529524207315 7.78113658027434 10.5422715131343
10.3343420395676 1.46849298508383 3.76580324505698
4.41503450891266 2.90059565836482 4.90109751884362
10.2535661750623 1.71164707250063 10.5422677250395
4.61873837868270 3.21836588816219 11.4553216674676
10.1166333962259 6.19721328899202 3.72381235025414
4.35212013660072 7.47992042149787 4.88506738944239
9.92450527082074 6.85918662020284 10.9768541682535
4.30287294197433 8.55073710185883 11.3870927202983
5.08937100944552 1.52556865392903 3.89149026364436
9.75216381528306 2.87636465710846 4.68116194499209
4.94062761386116 1.73419141750534 11.3054459892147
9.84516993526258 2.88591273719825 11.5465838363216
5.01626746588684 6.27718337285727 3.71541418831676
9.46567382854418 7.37589667403481 4.86926251570363
4.77941231520007 6.71880307280917 10.9309795431074
9.82239709708975 8.60186818197284 11.2130910139428
==================================================
Total energy (eV)
--------------------------------------------------
-810.809999737769
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.56682253501451 -2.47994473600975 -0.710863899382012
-2.07996247854574 1.78817231820895 2.03597744409826
0.942326877837987 -1.22570229849533 -0.322203861934632
-1.09035265605819 -2.42378301624840 1.85386480479431
-2.47345777606993 1.68272423434564 -0.423178513750160
3.86175984113797 -1.03762077911592 -1.34983026464599
-2.22482420821197 5.809479310213905E-002 1.86829614866613
-2.33065831507502 -5.271983528715179E-002 -3.53875167470861
0.926680410358321 -0.995007041332171 0.428743770824699
0.896605360609069 -2.54880325410210 1.19771459848748
1.16343074963923 -0.307607440941583 1.37567785404334
-0.216462824936096 5.188315989051975E-002 0.394033030408525
1.676545596448706E-002 -1.54412126554296 -3.00833553414772
-5.01570765414287 3.13414288835667 0.385141600813530
0.602010053096017 -0.512185323976427 0.178323788992658
0.223162110301076 1.98505239339237 -2.02207037310546
-1.24021483203292 -0.384037523799549 -5.684044393000896E-002
-2.23616931186397 1.98584361050330 -1.66411833541599
8.137952405367908E-002 -1.22845873731932 0.560625390559987
1.08620181250520 0.657626077717133 -0.580331345800079
1.43378714776737 1.24702546410517 0.435186689337167
-1.96168849851085 0.578589216909286 3.828044599261206E-003
-1.09720874192864 5.421263887833094E-002 1.91431556641726
-0.309017305762654 1.01921038397174 -2.25373994260168
4.729252714345053E-002 3.811825894868340E-002 -1.55095380801466
-1.10445463976885 0.161638895646857 -3.346991572987870E-002
-2.939946072801920E-003 -1.33433394888384 0.175376916723371
-0.360380207363889 -2.18503801463328 0.699092005281126
1.02249821472865 1.39069700386117 0.476569615977124
1.48133747704923 -1.04681178685269 -2.58017323295418
1.85415628410625 1.692522386776468E-002 0.631414198412955
-0.187731911306774 0.471775846121557 -0.468709310626433
0.222055484147705 0.644085450788923 -0.295791186498292
-0.274824930785357 0.882229304395811 -0.373399791754580
-0.954698596338448 2.13163289095166 1.86646946329471
0.122794497872254 0.746985353658865 0.350648688183549
0.784995554308134 -2.267937384798308E-002 -1.79924419301579
-1.32732169010770 0.174278276441316 1.03504881844146
2.71163379716712 -7.448237783131642E-002 0.993778256022184
-0.592562739782571 -1.33582960859282 0.592124733235561
-8.306723573730410E-002 -1.72004412289546 2.03055035147718
0.661887208306552 -1.13177233115574 -2.56434137103666
0.105486157620862 2.18551423087205 3.303319330701154E-002
1.23296774697882 -0.249603017361734 -0.672909894465681
0.304949839213627 -0.625060847030758 -1.04083476015099
0.180145712054042 0.552660269347756 1.39009642240706
0.287158316193801 3.58248450534449 -0.917130123842295
-1.50048174652073 4.25069352200195 -1.91252779001688
-1.00473657134284 -4.740845875517795E-002 -0.558815055648545
-0.319437051271544 -3.22209217171577 -1.28046527869458
-1.30777067277527 -0.207048821682757 0.355392203691464
1.29741925916991 0.752146042068746 -0.480931120807399
-1.50535008826265 0.259542076753355 -0.475645998541537
-3.867448104633755E-003 -2.69803048265047 3.68857888964434
8.642739384235562E-002 -3.20272741878086 0.297165832863107
-1.00220564489941 2.97169716506190 0.881007533986755
-0.223286928182880 -0.425772593839920 0.446174341459316
-0.485898606201121 -0.911349180865463 1.20046135059761
-1.182572527293837E-002 0.162754897620895 -0.598364070123620
1.81257645597521 0.859317781703580 -5.075031596062376E-002
0.279781379677870 0.552380546987174 0.825171890036356
0.276401300767479 -0.688347220458973 -0.232516406716309
-0.256130517756618 7.748006992364012E-002 -0.181182219284685
0.114968904522752 0.316387458557859 0.915819825416649
-5.897098353632927E-002 -0.317204718436000 -0.671316584829244
0.409635424156177 -8.534896411152282E-002 0.633499093096093
-0.996907835722145 0.821486274413446 -0.134369625399550
-0.204223639544557 1.87208974485073 -0.711594398005517
0.473988755534457 -0.794755082288831 0.458285979107345
-0.160315635031695 -2.02763884118069 -1.30801914898477
0.678570576510504 0.497261377519715 1.47505397486545
0.511770965486668 -0.310168777238705 1.52828365003907
2.88120157810065 -0.505689614246145 -0.517172055337949
-1.21635855620258 -0.744831181793710 -0.346423472271213
0.273452855910372 0.522288751314625 0.346858401428778
0.324192226251968 -0.301750616986908 -0.781541568537133
7.774333263910606E-002 -0.530062502634989 0.808257120327175
0.635826901773076 1.21090660366958 0.470735609760707
1.43725000438226 0.151511535120207 -0.337787361056762
-1.36888908697279 -1.28456590588346 0.726105632142154
1.48662716939148 -0.263468098005809 0.788519274219529
0.676104854907802 1.52381185495313 0.133741499164760
-0.549991632432702 -0.214319435029561 -1.02630553100362
-0.627721554054152 -0.577727160242300 1.98425123935794
0.733202818358776 0.613443947823413 5.044114905728242E-002
-0.705821967761159 -1.31881700029181 0.278560863735965
1.58103271841409 0.510982740959179 -1.48078255977937
5.488618099784803E-002 -0.895423200968440 -0.691959829455529
0.433559926765392 -1.52570590990739 -4.22736352522976
0.470926917601871 -0.386146599306917 -1.243052876043666E-002
-0.413354924513504 -1.05653156041785 -0.684312171223872
0.141030715476256 2.74702316033823 0.128639758371937
1.63618858616902 -1.12878303134531 -0.906334147476287
0.590689546076936 -0.134782781500788 0.425576687317291
0.805126834971411 -0.536410459555053 -0.207329543976484
1.286136765572153E-002 1.73798326106530 -1.31126007386875
-0.221433104877434 1.36836812489252 -4.885179432279432E-002
-1.81164713430339 0.328191058067460 2.59335680691696
0.662033443298455 -0.682087321172395 -0.309218052686343
-0.615039682290348 1.73418890684738 1.26837696222543
-0.144074251364265 0.975192237667340 8.076183940823700E-002
-0.294994760979619 -0.128561766596296 0.448649445383034
-0.377910075107001 -1.65362281205672 0.922703505956164
1.39359588302469 -2.01832890188758 -0.825019878683665
-9.591329756887169E-002 0.556574153167070 1.03907380130351
-0.603632968665359 0.298642584403847 1.47214014279958
0.807411455335895 -0.521436304256023 -0.879106945793065
-0.333648629571021 0.854477947261829 0.926390288110310
0.151522912098317 0.792511780162012 0.757401185241672
-8.157788796959153E-002 0.255031632821353 -0.271230019679769
-0.591593461504842 -0.630586141847616 0.361070808121459
-0.691438055535744 -0.390333334668009 7.345513327845915E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.3584770856185 2.84861864014769 2.43269458088854
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.47160706369235 -14.4800152435908 3.06697386408232
**************************************************
Configuration num. 229
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.348191487666252E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3017401360760 0.189014818180269 -0.173603884733656
-0.467476477678636 9.70887348210453 -0.227712581848942
0.333561755166733 0.543102114858691 13.3742486307011
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.50022511433797 0.557831974098954 0.864748954464991
2.28716794858149 0.653190348895077 6.10177540094437
4.17886425053947 3.12738747112142 2.51723185744733
1.63026386944543 3.05593091352148 4.22488473856467
4.94421371463797 0.709827970680037 7.63415204853970
2.29798484986482 0.835867405062857 12.6630861485665
4.18084589957806 3.24059294571156 9.23351078603882
1.80555608494337 3.14572017677043 11.0108224179275
4.65074168325911 5.46472103732573 0.705744699783327
2.18907428012876 5.59147787352303 5.80849155757469
3.91833738982170 7.81224455344107 2.34695761502247
1.51682129426305 7.94319851459928 4.10462873863075
4.65972292711846 5.63876369734965 7.53722979802216
2.23700407680753 5.82720874034132 12.4541657195740
3.98752493104873 8.01607003560548 9.20873132312237
1.51318279391196 8.14999394445615 10.6735241732357
9.70878156601086 0.457165686541803 0.791896922179367
7.55158538032099 0.764755980503442 5.84705030071666
9.22156227749856 3.08633764749348 2.33591024641973
6.85795428836020 3.19899447752718 4.23782846456093
10.0344532995429 0.833066782388650 7.55016752311681
7.50254312285236 1.02354141217688 12.4406990680843
9.31487111914071 3.30127875179347 9.18591404649973
6.99530859277408 3.49230929974169 10.8595128655958
9.75632620577786 5.55011525206186 0.704069672460609
7.26399071331629 5.72347141694315 5.94724565878453
8.92231562498070 7.82687748443190 2.46754634331192
6.57118412884995 7.86558767365114 4.08353320883954
10.0024542881874 5.67215213946244 7.42470356076092
7.57626495736942 6.00145659480906 12.4706592293518
9.22014383304428 8.03923946949048 9.06765572809921
6.72713697216053 8.16462908900843 10.6593580369109
4.63206047624097 4.66143074752208 2.12044321618610
2.26779867046631 2.25081502385698 5.58427416308579
4.33264665309285 2.15640932022218 1.24033235245768
1.90156667269710 4.68437908160373 4.49598386212812
2.53476744414759 2.96890184699417 2.84039421301947
0.386905372114155 9.64095748915968 0.199342019217974
3.76879764027181 5.39435339733522 13.0003045083782
4.28431826480527 4.81580888474326 8.88768650578950
2.51260411743435 2.39727020376089 12.2388959773183
4.65863339632290 2.26859868372445 7.96274649348190
1.87517754657359 4.79531477585910 11.2464365120065
2.56116800741551 2.93454693819646 9.61782984238599
1.24380908377466 0.489181184255417 7.23336145545473
3.68244191569636 5.22402230818445 6.31898124652343
4.16893858015952 9.38977968162547 2.02635221722949
2.11525965893214 7.14923196356890 5.28370695330384
4.15029589344659 6.96324536225515 0.934843678890258
1.67011587070606 9.56555742674181 4.44956209844798
2.24554581584434 7.68412067998574 2.64137844395574
0.860657571254589 5.04314254560149 0.339085558212167
3.39966450084459 10.1358864779153 12.9602593586595
4.30905359956675 9.58876710081594 8.92600744097588
2.25493976242502 7.46576632180770 12.1036815140896
4.49767554295360 7.22605873185272 7.91663861135594
1.49455541803004 9.75769966331179 10.9559980856638
2.36586802413815 7.74970645172044 9.40554609850635
1.28682316765585 5.13291702437577 7.12076817211129
3.35018422949678 9.92607474892461 6.35062655408033
9.41774140734110 4.60443663744072 1.96413867733872
7.55572219755705 2.32080217533177 5.41720380100526
9.42754324862377 2.06026463034372 1.09857118813101
6.98600802751477 4.84704279526169 4.62315253254162
7.70952813907946 2.87422808242709 2.82152407000739
6.04925476508620 0.502167579238029 0.238490859097382
9.03502571282557 5.65488908665867 12.8713368419337
9.68477198130095 4.79740874467277 8.69770067564818
7.66736703858860 2.54109357778380 11.9903170890770
9.57611645688985 2.39873061112250 7.86390894144527
7.05315101763809 5.10732227853056 11.2363316698206
7.67940787899372 3.38285069498592 9.42834835302356
6.48691412025595 0.543867418098655 7.06468973200440
8.89281814407116 5.37343994697932 6.23815842558935
8.94097381096908 9.43561333616411 2.02986956650854
7.15263014130174 7.29220773684691 5.50365717356689
9.62260691367654 7.09783928679795 1.16728121697069
6.65515012180339 9.51606529516267 4.30919702526068
7.45318723879486 7.37921596691993 2.79306807780850
6.26436959038437 5.41678877779811 0.499736425778333
8.46857342271706 10.2484480791663 12.8383467682093
9.50320388481697 9.60798816714156 8.61882157545001
7.49210020810579 7.49192272067287 11.9374854217782
9.77813443671348 7.14793891804058 7.92511443892762
6.69067752276933 9.74106212063487 10.9425284573552
7.61151405784858 7.84442470290984 9.31343343994274
6.21771054441454 5.40053239075866 7.13408876294149
9.03860678196556 0.508217981583717 6.34344472727430
5.13570256354732 2.48499739115752 4.06005718229570
5.25585975763069 2.76232428551982 10.7126142686897
4.79732864161673 7.36834335901268 3.82085919644087
5.01804330723311 7.65609704555740 10.6248067116353
1.499898410438409E-002 2.34874587412333 3.90869942096763
10.2992558734523 2.78932720129841 10.8076044212218
-0.195547589238994 7.25743311852561 4.04283462127659
10.2016414005857 7.62733068086739 10.6919081458982
0.260902793389840 1.30082364778114 3.69657948993861
4.56155419699040 2.96336096231885 4.81361964975513
10.2895635364558 1.59479259117177 10.8325592729724
4.72233465020900 2.91355031795154 11.6092052886872
10.0628941004458 6.37015459538177 3.97301480961211
4.45225741263414 8.12326783132450 4.44590273205891
3.582026494025503E-003 6.39377260448253 10.9022713063488
4.52830819859819 8.05711938447661 11.6738086296873
5.40810787137812 1.44218140920690 3.99768350680455
9.61021906936854 2.60138904719230 4.59545562415847
5.45966658350215 1.71767073994574 10.5558282994809
9.64894996385175 3.06024841676962 11.9118200994357
4.66422948705541 6.35115451013133 4.15773290363220
9.66089068729379 7.92899271021204 4.68629985756928
5.04328245849812 6.58124849268147 10.8625971957168
9.72134649410689 7.99168266375685 11.5729623465679
==================================================
Total energy (eV)
--------------------------------------------------
-811.108791632094
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.57052943970785 1.07970264025709 1.36027899455307
3.06295536451122 2.10063347457171 -3.27066905606603
-0.890014601037775 -0.669234327634383 1.40523570613782
2.06440527928709 0.276249055178030 0.326720640510453
0.401998614682526 -0.736629126501064 1.79821204281096
1.73066427783792 -1.11886239184888 -1.05876067290316
-7.764355982787671E-002 -1.87604050092201 1.02054818402075
-2.34211909500132 1.57962507879734 -0.252229310248055
-1.52157277684293 -1.18857494200401 -0.581829812179648
-0.257530890917101 -0.397913299126107 -1.752640661085139E-002
-2.38293897644518 7.113797389726909E-003 -1.72249105566074
-1.81753226878925 1.37985168163942 -3.80211033011284
0.176599313183421 0.749432508416349 0.292050395332177
1.59367344176643 0.552363951807225 1.36311648997024
4.799515975607449E-002 1.01137578028976 0.118126228212373
0.503096517832655 -0.349890488012507 3.70277505290809
-2.85284016519171 0.811829073690469 2.01171980327887
-1.55078491536209 -0.473597791871422 -0.864593932031683
0.701169438464756 -1.97286627869860 0.974594694329557
-0.207793136607649 0.623026168601452 -1.55468773063333
-0.741897122767659 1.61718861673912 0.488822218498364
-0.324082193877145 -1.38167078557655 1.14351604132322
0.282691284741602 -0.119336700379805 1.26067106228630
-2.79783399414076 0.139469581975893 0.432237924800853
-2.36266988061732 0.381947928576788 0.421481915083323
2.04588067424921 -0.285403267637251 -0.192274539424600
3.87014436258978 1.31408318515969 -0.564606033411668
-0.859538181228328 0.605568372382625 -0.325696963004381
0.869636018343313 -1.68224093439833 -1.97486376340330
-2.81594094968082 0.244247745764316 1.52336573661790
-0.497986582658459 1.55318126679680 3.16125061409574
0.412137820992772 -0.124859296361873 -4.626277777985480E-002
-1.02313726171935 -1.14289486697289 0.670515882650870
-0.267933448407888 -0.177609940951838 -0.402315325112634
6.437506332636053E-002 -1.39105989085098 -1.19550327183270
-0.863654406460704 -0.296374517413408 0.653430774410101
0.645502971716882 -0.319782115528952 0.377114388735338
2.00232212360732 0.227528821379186 -1.02129202730098
1.20924671500737 0.628035047485424 0.625417913119911
0.268244490031340 0.173887787933784 -0.496530297639806
8.820611068689367E-003 -0.722629644618898 1.33768365638191
-0.378179405076695 1.21665528653737 0.564706551477099
5.552143899104067E-003 0.213188104726607 0.346741170618438
1.50454326568651 -0.343722283806152 -1.32575012498584
-0.653835469994001 -0.546499987670200 1.20094364653897
0.842086698597202 0.214981410155497 -0.141170229928869
-0.136092802092529 0.560354762766763 -0.437964671491791
1.98843221784463 -2.52142711108104 3.90662897699013
6.388746007747823E-002 1.43082224613622 1.01119634503248
-0.808439856114726 -1.05189371680109 0.303360861799091
1.19761019054999 5.784965819422470E-002 0.563611731988916
3.17325424657943 -0.396522406233092 -1.60547808245715
-3.03308327323524 -4.201614568129773E-002 -1.13876758486033
2.322854903775911E-002 1.52714280448717 -2.52373553147066
-0.347314366166860 -0.980705467685419 -1.28613648787526
4.584766901093604E-002 -1.22744251282204 -1.28849478621177
0.628988345572864 0.908525613014610 1.79415027614116
0.921607612215751 -0.167563329611041 -1.32648626202633
-1.86719008816477 1.36151245119877 -0.424121411426645
-0.470767546592495 1.536771647894018E-002 0.109200318911205
0.329101359310167 1.49944789442619 -0.172830263651406
9.826216230137212E-002 0.393348249794617 0.200599692016223
0.794149535608507 -0.697326431807914 -1.21147530503809
-0.648529183541435 -1.92199812853392 -0.741177209696505
-2.00604673631371 0.509178176894409 1.50096554482020
-0.692480516966968 -0.552602886272917 -0.259773288000514
2.31955502472158 -0.391995459691110 1.04066365863484
0.326005777214052 -0.454968183163665 1.36935290582468
0.494986887608103 1.37298132198836 -0.327585309471723
0.895610648725116 -1.37984098052699 0.311332217519096
-0.211289520676354 -1.38958563410868 0.150665993447768
1.28920391309775 -0.651146468696536 -0.962067783764906
-0.958148312964094 -0.228987518990131 0.310527945930010
-0.746433401796488 0.394839145185618 0.556432795625393
0.374613616764066 -0.220131957198435 -0.704224114273800
4.327143908870903E-003 -0.313890825346251 0.235027487131479
-0.792108902664819 -0.517196253154436 -0.611286678571172
0.485691449917863 0.147165966688436 0.765646213980493
-1.84326729417349 -0.376991663798065 0.462683472211289
0.706465992392426 -0.456207142092277 -2.81141471454378
0.104021121276078 -0.151978454134487 -0.240747199385352
-0.565943250872877 -0.630901804551931 0.771737673692578
-0.102951731076649 1.33680167070321 -0.312453951381744
0.877591524437257 0.593516226734373 -1.82767530907824
0.542364099495800 2.06982628699706 0.692940213941322
-3.367084221150337E-002 -1.280821820573477E-002 -0.271757895399648
0.157770384009427 -0.248694484250089 0.115642685559295
0.621138872669313 -1.61780286418685 -0.341750366099553
1.19367817494108 2.47757383609573 -2.57633408051267
0.801057259862340 1.61504096080460 -1.92444288043603
2.59878235436646 -0.655323824537792 -0.609743818011606
-1.60526426030962 -0.813988682233950 3.38818960104111
-1.06754294351179 0.538121557222356 -5.143430913541774E-003
-1.69263318394679 -1.04520144108490 1.25830642032324
-0.467343075028611 1.13677402604515 -2.09221171792485
-1.55999657615610 1.46713760735000 -2.95949217292877
-0.190807580476356 -0.227960326879314 0.212118267075082
-0.713054489112399 -0.472165380389641 1.58185300734598
-6.587529087082230E-003 2.21222892570102 -0.224489229751409
-0.703965357264643 0.156453143246125 1.36101585222958
0.203876478217533 -0.456492319538024 0.268422026160807
-1.46309204907681 1.17778447982748 2.06415235524650
-5.282117326334576E-002 -1.75285395324596 -2.827964826705530E-002
1.07601405265745 -0.468793435982178 -2.39226881301252
-0.809303560084741 -0.720333095565564 0.354869692292429
0.730101786023904 -0.216483561158931 -7.658935674626335E-002
-5.399662513337676E-002 -0.907519852615304 6.422673675088969E-002
2.11083587742177 -0.378634486137540 -3.32421606885014
-0.334508734417182 -0.288993176193421 0.283529459055168
-0.949774254521847 0.476076888135515 1.94030199245712
-0.216593401618512 -0.250780874905694 -0.343793565538770
-0.359075859611963 0.472649502571022 0.676275329131346
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.66215948760573 1.24791649219793 -2.91265348211085
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.25949368102897 3.15036244238194 -4.37571259754408
**************************************************
Configuration num. 230
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.348191487666252E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3060149863909 0.155818760399157 -0.150734700892980
-0.468214025373118 9.70334236636537 -0.264942659028072
0.333433777660636 0.542893743086030 13.3691173380419
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.57974779439054 0.647067254848176 0.861188406980512
2.40101640841686 0.739509283725554 6.04793037205301
4.02106258554121 3.06624864320059 2.60811961519756
1.59492152705657 3.03213010540412 4.17320714853015
4.95748333780664 0.733345857603617 7.68170294264414
2.35388960902522 0.827543447853467 12.5812654069538
4.12929262187173 3.26121937743289 9.25789166887760
1.79104819550181 3.18205781137989 10.9041431938115
4.65827002341542 5.36370575028958 0.865979443707855
2.32493726238133 5.55327553702522 5.95437947865774
3.89466232922316 7.90090684559256 2.36415782554111
1.46822609094849 7.87872052265625 4.14589331284395
4.84160385727985 5.60819459501044 7.53625652826119
2.31182929431986 5.86682427733352 12.4240968512339
4.02985746340659 8.08510978421899 9.10218393417884
1.55798307042654 8.12872046941371 10.6828828244287
9.73584938192276 0.532529239260728 0.805427191394648
7.58349884925322 0.757129341096059 5.91103383928459
9.22660886115217 3.06321767646541 2.40978688081497
6.81462682395040 3.24613901975290 4.13757107396856
10.0708784335036 0.706656646019309 7.62357456942772
7.52869586876980 1.13406480194677 12.5016095470300
9.34457838348976 3.17611063602940 9.28604505696996
6.81651261538973 3.46826346438047 10.7665883066794
9.81783886203825 5.48424083008005 0.734309787199603
7.35285682835676 5.62779280742878 5.90027791432519
8.95290013941593 7.83122078790591 2.33688913648284
6.52334010452159 7.90005499149557 4.06306257705986
9.99099564032110 5.62239500010650 7.49027479218863
7.57109943467206 6.03682403768498 12.3407476874882
9.18684879988712 8.06568359970395 9.20823861635157
6.77805141815917 8.14238440076379 10.6211192249980
4.25770586886021 4.69642211133972 2.32901605215191
2.31744720430305 2.22503875447851 5.41482465511904
4.34359499582048 2.22556921255911 1.25829803865955
1.92874958479868 4.67813705349490 4.53998653389171
2.43647491559620 2.73705459905981 2.72297014031550
0.370857237635108 9.69396085672973 0.100284719144714
3.87303414865722 5.52701131959943 13.0336741637981
4.41991847926925 4.73972482401431 8.85231866610265
2.48917167993837 2.52667745268100 12.2689914676257
4.68139887449306 2.23023001920346 8.08871214033911
1.92535359132543 4.83712963472846 11.2640794509578
2.52428877781003 2.90348676763049 9.42293994142918
1.36733385173926 0.677524365518626 7.31799499128947
3.78852274025816 5.02877563311688 6.39758398231967
4.18998956401846 9.52195713555073 2.03926643001477
2.05668768482572 7.21473496307115 5.59617309647377
4.46656892033772 7.01931722592599 1.07869261963530
1.60052240053248 9.47313625880827 4.50477605892683
2.32019464856104 7.65456341776618 2.69455541714322
0.901434575790033 5.05277629796026 0.241058118641790
3.35386572982862 10.2284588940359 12.9864281245691
4.40034391598809 9.65094606442011 8.82541283570043
2.18410152603070 7.37586922426673 12.0409031465032
4.42522863200633 7.17017446601201 7.77292957558401
1.54175054299094 9.73279238950239 10.9421227326986
2.47695635485137 7.82931929150944 9.32245492341527
1.26443723259949 5.18232823185482 7.18232020768119
3.40272499752491 9.97993572560159 6.30586333652326
9.69718511403881 4.56615586351175 2.10440434848950
7.56631124839545 2.31643222867368 5.30982123603577
9.72665426310495 2.13534408717795 1.08042700713593
7.12358573862467 4.76651300185634 4.62997580857677
7.65076440086914 3.06223235881178 2.77903962773698
6.09447389467872 0.498872115742544 0.345526166278343
9.05305353207438 5.58706473917545 12.9288481134557
9.61046762873960 4.75186303609190 8.83422870856818
7.61269406008743 2.69960340850464 12.0106170715067
9.72018541078540 2.28612965657550 7.95830898915091
7.06281316326558 5.09528827204260 11.1169906000939
7.72565277475306 3.12141020346653 9.46183735234949
6.49225695764428 0.397365523523569 7.10493147980049
8.90856002786381 5.37872530424739 6.35248244052675
8.91259488311767 9.37064900441684 1.88356214762609
7.04226139645341 7.18344552600689 5.45368227810004
9.49213596456960 7.07620728557459 0.965457138070509
6.72498884992456 9.42539115350007 4.39915485021472
7.44114700568719 7.37299248280631 2.71930559124915
6.08531437000514 5.07221287861588 0.208939778843310
8.95190226241358 0.697136751422801 13.0426527858900
9.44153080517599 9.63146560661127 8.72195087653744
7.45473249807522 7.61714155283194 11.9614985750917
9.87150493367754 7.17932124202010 8.00844746028713
6.72439699075040 9.81965752651831 10.8996118825692
7.55185984171965 7.92854540705579 9.19068603808877
6.30315523612977 5.17514317060336 7.06712217477845
8.65156440064061 9.89312409923258 6.14856628849906
4.97635600346681 2.67141390294418 4.13292299547001
5.15068974367662 2.82066967268263 10.7771917950234
4.74693903941618 7.56341846087453 3.90411366105171
5.03105667527033 7.43415353075949 10.7119241659820
10.2914143894147 2.52342393554533 3.78206512450134
10.3300550364189 2.82206683296461 10.6797455055459
-0.199488624127361 7.24964676755045 3.97561179669773
10.1172208268549 7.69382207337140 10.7362237745653
0.181681872956388 1.25834874290813 3.92754536777673
4.36593091267575 3.04333457248168 4.88728679156292
10.2394675041328 1.51291010834555 10.9411958749656
4.71108367090869 3.29980820137829 11.6545999674381
-4.621533410272065E-002 6.17501508090417 3.90080869980188
4.34851881842831 7.92900256014333 4.84508928074095
10.1651054581168 6.63730276988405 10.9811423625217
4.74551383265470 8.09629860523482 11.6043834825843
4.90207761953431 1.51621905183594 4.36038454359539
9.68357305004651 2.72457289540673 4.58011030783536
5.08250320918167 1.79007575209989 10.8766281313592
9.84260812571003 3.28512662395739 11.7038910814534
4.87244825632870 6.49977503684014 3.97585968229857
9.76064865378805 7.38944046311179 4.84997534390065
4.93408740206611 6.35533277995785 10.8840006891424
9.80030079619199 8.15293546919290 11.5924943042336
==================================================
Total energy (eV)
--------------------------------------------------
-810.963310538511
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.794060148705610 0.358012683683093 2.45717402995616
-0.992772640846480 -0.403393120602106 6.015537764940332E-002
-0.172952976586947 0.137541196121741 -0.239912576587184
2.79196472969064 1.61274967059676 -0.618829985863481
1.59995373994169 -0.484129441268724 -0.828813193979424
-0.180088312622028 2.57221584292652 1.74619620040601
0.417613158104259 -3.26564778445053 0.554368714356421
-0.262194162673178 1.21305302482772 0.367733550565275
-2.12025215000059 1.39844617523105 -1.09884760086906
-2.32746375324211 8.213165828180632E-002 -1.42953141340685
0.569132390638075 1.22422588076981 -0.862180737938710
1.60596546288573 0.264690375727745 -8.256574165781665E-002
-1.91308122299877 -0.309830855092252 -8.812909796644262E-002
2.47210310413579 -2.69600159012548 2.85563396623193
2.70993712217820 -1.29749558701140 1.26790239433823
9.951786089286978E-002 -1.34910325902941 0.246759995273380
-1.46788375852272 0.287439016595519 0.311686190367366
0.270320004984573 -1.00184280685284 -0.521398475220723
1.68091762063824 -1.42748223039026 -1.15613850479544
-1.34915401975763 -1.35761394154429 1.77237249008168
1.65427836758335 2.65571599825196 -1.06790103684255
-1.51201582802848 -0.284447900223781 -1.48295269383298
-0.779156749343697 1.13161558100691 -2.93096217922909
2.08898300768009 0.238497712501631 0.949315179599949
-1.99421838096317 -0.123046798774253 -5.485509733666988E-003
0.708030450684817 1.96251159833655 1.31843027290142
0.928786482695371 -0.769641477549190 0.991291558258754
0.630246007724158 -1.19027836289028 -0.853945007561723
1.57988520053581 0.153212289900860 2.18746749790646
-1.19188497885421 -2.04548305628372 2.90201412045831
0.676810017362097 0.161066017629290 -1.64428629704382
-2.71938826736671 2.32551876180452 -0.803918146083656
0.820529005098530 -0.455945573303515 -1.10453660022656
0.223786250572361 0.361206442159806 0.214962264458192
0.735527275099000 -0.808253604705556 -1.07307477111983
-0.385077302417269 -0.467232061837554 1.02112636637464
-1.33309995882863 0.515612299892435 2.03340947996762
2.77083132858115 -0.328915349724050 -1.74780702051055
-1.24444220613630 0.257859936616527 -6.625295277862396E-002
0.660874242063245 2.42159182115143 -0.280903528574120
-0.696809773757423 -2.41833406552927 -0.744273260197804
-0.147935064384054 2.02438030596183 -5.004941707264862E-002
4.789160152158875E-002 -1.26406010442899 -1.49288742820908
7.232263407591552E-002 0.480848757448755 1.40474207846987
-0.654805877399491 -1.01700500252622 -0.398431434617675
0.352698529114995 0.878349862351273 -0.284045204980947
-0.889555825562389 -0.698817634366749 -0.737107603784759
0.719728373083641 -2.18914857829819 -0.700613257722565
-0.234106093773720 -0.309279294751276 0.839447130730310
-0.384808116070277 -1.721249302359393E-002 2.053528454792606E-002
-1.31870279114047 -0.179379175189175 1.05279359714585
1.66245352982600 -0.134135276023749 -6.863962198140003E-002
-0.843623802397769 -0.364660539127401 -0.859039880291568
-0.395124817587222 -1.24287167636632 0.428098737938167
0.375913338956508 2.63624774653154 -1.64463344154904
0.753585404629159 -7.528313406814327E-002 0.279007148609611
0.718150053318571 0.579979363493803 0.500673634063466
-2.64683201822370 0.129366284571767 1.32590718180974
-0.810385375275468 0.285278871200340 -0.438325451034826
0.205375900116567 5.713268480823128E-002 -7.861418349267379E-002
-0.199801603170617 1.93331129408080 -1.19748348461240
5.117753043812018E-002 -1.53096381934457 0.828836552850244
-1.26988219328206 0.573919048865137 0.994298898182438
-0.813574665894674 -1.47539041743854 -2.30287843709407
-0.279005077856184 -0.509486143219087 -1.07964849663262
0.745644656818092 -0.237953752855541 -1.46291606220363
-1.07028826035741 0.285548526875292 -0.211230366499354
0.586121545904135 4.745156957163970E-002 -0.503690500018316
-0.375449717712194 -0.560616444288556 0.210574275626887
-0.359239286321340 -0.415585191697680 0.145607143905889
2.295310739258944E-002 -0.467164730794103 -0.615285123630276
-0.731477335615618 -0.201921621169859 -4.645807723471935E-002
-0.352011302399898 1.17086427047918 -0.274218160386586
-1.05269110134203 -3.085754814014103E-003 -1.04950607786880
0.417351254779937 1.45785928390717 -0.129397318036098
0.544728546970550 -1.16895322133932 0.545075595059485
7.494867020444032E-002 -0.625852924317187 0.949301236229806
0.841032729505725 3.04479810308306 0.442696273555805
-1.23158950943925 0.359003787798981 1.31989758171709
1.95876187215915 0.512932934851024 -0.773330411227085
1.13111725758395 -0.341031458595833 0.550539666151385
9.243846268959481E-002 -1.39050558585620 1.48007173894709
1.54311246633637 -1.56934957820137 1.47022199777382
-0.200927638069256 -7.652597834510337E-002 -0.214686287435973
0.150239621551981 7.179863309293069E-002 1.09775392040384
2.215047834561264E-002 -0.578427916403738 0.766854795199000
0.796913960615939 0.490432672488222 0.279463332694235
-1.63027450299403 0.908283377393269 -0.585645163959781
2.09462130042906 -2.29676455436077 -1.68007127852690
-1.40116827796143 2.89611769487783 -1.02752108717887
1.47604281316844 -0.368103439315989 0.118720114848821
-0.251198005749207 2.66577621335618 -1.42243139944314
-7.471149826315589E-002 -1.54034530349745 -1.55313238274575
-8.348034636167073E-002 -3.04359644404284 4.90238132994141
-0.876978900966011 -9.643707775022892E-002 -1.27905839410713
0.947270730624244 -0.722249080798524 -3.01444953386054
-0.317433243765392 0.694936696632427 -5.292783638845507E-002
-0.721818002501641 1.37183365500628 1.89513995694768
0.329178637028643 3.82049118360356 -0.938148051128103
-0.251558660463750 7.425759266067973E-002 0.353922384638500
0.201137976056445 -0.665024526351157 -0.585406032677913
-0.418042271457380 0.217622628151114 0.174950217225800
-0.110996946171761 -0.515796636282745 -0.390169139910575
-0.221895265562245 -1.10541995701937 -0.804247076364202
0.504639318439202 1.81212253150670 -0.779796432571962
-1.45728467695430 0.368834394526926 2.83107505792830
0.196520191317163 -2.24191804409479 0.260539493967881
1.03420119533303 -0.904756805041350 -2.32691788152938
-0.608085737236978 -1.30115860508880 0.177293875692492
-0.938743712452458 0.799597001406484 0.407813100028029
-2.630284743242294E-002 0.320038647284211 4.854099905704561E-002
-0.916966034560798 1.64922330319084 2.40173501323812
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.65425333729220 -29.8034029625596 -26.5689366141604
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.666485750715982 1.84900466158525 6.07405161744248
**************************************************
Configuration num. 231
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.348191487666252E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.3076221376042 0.129076118717043 -0.134538831881271
-0.468318396343104 9.69496272690863 -0.283646037651106
0.333368104812272 0.542786815171541 13.3664841674559
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.59807953656036 0.698121981026638 0.894745590912495
2.38199536048757 0.736169674872259 6.01407960494096
3.99808015680520 3.07966495825257 2.61580758500799
1.59633811504624 3.07947105647187 4.06769466001615
5.08753584930083 0.843243987005783 7.68938055001606
2.40414241484787 0.990224522616686 12.6205303535576
4.10792393534058 3.18861791792338 9.20571016382482
1.71204148394027 3.25844686251204 10.7684757501538
4.58966714750019 5.41965422595523 0.843416461062413
2.26924002069991 5.55393582578597 5.94679067295198
3.85066655201331 7.97154930279136 2.38708286936436
1.50226404150822 7.79302798875455 4.16679250901236
4.83044046960623 5.59936455829979 7.56143717760571
2.35067592019093 5.80073281525554 12.4390377362188
4.01174881801375 8.05904804299191 9.08446769076483
1.54513883887027 8.09815222472178 10.7193484325434
9.74156815617206 0.535140672348943 0.794968447482028
7.62954308812417 0.840771172763451 5.89694592812516
9.27072908070573 3.11132711072003 2.42827066755835
6.78818476071546 3.09620064112114 4.17629577908536
10.1114427267420 0.720222381173527 7.61143360774008
7.55873576784844 1.11913621022095 12.4200409935507
9.24398881572773 3.14897670687938 9.16787663270476
6.76952649254257 3.41123669952734 10.7453350372656
9.76460388361316 5.44723291380995 0.704157874525163
7.37197905883529 5.56290906068480 5.90615273025090
9.02513865980209 7.82744303958161 2.32969825707625
6.54454448921209 7.86322602147354 4.12249960417463
9.94590295512813 5.60798013276130 7.56124268521988
7.44787514137646 5.91898332014031 12.4508393382986
9.15825823374379 7.99512004230617 9.18585006068867
6.69097159669892 8.26333663685662 10.6574512377921
4.27996956217621 4.62596162847912 2.25252783390490
2.37621538700919 2.22128576023586 5.27283033459325
4.31172546785358 2.29541898383269 1.06919789778444
1.91827689351738 4.73074030324694 4.50545167834583
2.38952185600004 2.74629229695787 2.72286348959473
0.464991888510745 9.64545441856616 1.988345224010360E-002
3.81168569949088 5.49397188016744 13.1702050165825
4.55289325435117 4.72615035264300 8.85104810361200
2.34594944777512 2.50548717011204 12.1988361488145
4.79364574576938 2.40349202457234 7.95537820682465
1.79984862696400 4.82965478164672 11.2224194213074
2.49686212662532 2.95970729970587 9.38246658040351
1.38351647690926 0.615617212451952 7.28510111400753
3.86159659131364 5.07933008863262 6.25006777255655
4.11888384860212 9.48106254012243 1.99612873386764
2.12959634596304 7.08699432150248 5.54600414020582
4.58098546928646 6.98648731286769 1.16855085104106
1.41799100312468 9.46410899213773 4.51877744232391
2.21974695587253 7.64131256590487 2.69969309392689
1.00234049044885 5.11808516105125 0.348057749420640
3.43857761882136 10.2639472326109 12.9254825577128
4.25667676104558 9.68478104476658 8.72073386684552
2.37434579689837 7.34251006745592 11.9486617784882
4.56615066161686 7.14510347259425 7.84234008745392
1.51833667314261 9.76159899679889 11.0764688560090
2.41159424413720 7.80280278580794 9.35742379153380
1.13189653588619 5.27515737312924 7.13001869622696
3.91739617127069 0.351907301031745 6.60964988949526
9.77431519948587 4.68841117094013 2.18836835304522
7.51842885054070 2.32851229800020 5.44997806414246
9.57627655324276 2.13862138161063 1.10267374568927
7.14508692025382 4.62168540242059 4.62131630675310
7.57127056662065 3.00209485920133 2.67831371997400
6.18297130620080 0.408603183071896 0.287346405477441
8.92401883972116 5.71619367817014 12.9816892843784
9.68881882448189 4.69492235564036 8.84306702873900
7.54546781812422 2.70866003348101 12.1031814670785
9.63631491078892 2.19276164857823 7.95053303221118
7.00819378917521 4.98385257866732 11.0907102821886
7.60921719373235 2.90131613660011 9.50268065987070
6.62495565761508 0.585667480995060 7.13736523056714
8.89924109440212 5.23971451635630 6.34054262961978
9.02567130450358 9.39206015814573 1.89586584800743
7.09318696143854 7.03538088847727 5.48136267986397
9.46697143094324 7.05062985258761 0.994999245335722
6.80153167747209 9.55645287380886 4.43863823547585
7.49357592030056 7.39909796176919 2.81537746885971
6.15053481984668 5.02652407774355 0.312644422845947
9.09103734807622 0.703228853116215 12.9789243883139
9.40742312702968 9.50082869347497 8.68690105556400
7.49547680565035 7.46446838494578 11.9790945042732
9.83075719997180 7.15846776530894 7.99115811802598
6.79270607951823 9.89709573544999 10.8493635164446
7.50798238272274 7.90460110254271 9.25542246069213
6.34602886191994 5.22575133734138 7.13134821613159
8.62962275679518 9.98935462580124 6.08974339986264
5.06747160751271 2.69399965482490 4.10321645876363
4.95226834681312 2.86893267469553 10.8116746052725
4.75562659476779 7.49736926649984 3.95859531291111
4.95290592517473 7.72599895396683 10.5708535439372
10.1587840200961 2.51559091344711 3.98803210716039
10.2896035876529 2.68401656388432 10.6331906191401
10.0407877545023 7.41915067703739 3.75426477208745
10.0664674615137 7.76461374444410 10.6966311036787
10.3088965792546 1.39578287670040 3.94371436820747
4.67093049292738 3.10894948852997 4.99156482821485
10.5257318458611 1.38195193445669 10.8074536723271
4.67722405627153 3.38108484066812 11.6713011646420
9.79661074029188 6.38801384641800 3.88145591989331
4.36450735068388 8.01664980862937 4.85112871288232
10.0553280199547 6.75793639015369 11.0934874252200
4.36396679400055 8.09283361140359 11.5063973847836
4.88291761554889 1.59038734511622 4.11413351927364
9.77216192557897 2.76510594839535 4.91532885801798
4.85527269843280 1.78661108644489 10.7490449258562
9.67065632961847 3.13606789706087 11.4691074349556
4.54317835786618 6.32403491973541 4.07261215982192
9.41430989625789 7.90741959809385 4.46877779152093
5.15954760390381 6.64993803061903 10.6431002035980
9.62152110464091 8.17765521853432 11.5673883367927
==================================================
Total energy (eV)
--------------------------------------------------
-811.141519156194
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.86412393996901 -0.733035369337716 -0.960746853557504
1.37030296335755 0.514147078813672 -0.290076721772576
0.812234424584308 -0.245901467637829 -2.14462556380244
-0.373845161866064 0.886051659752385 3.27655185259564
-0.162056650385281 -1.08476990509173 -1.84972429400789
-5.315637805252293E-002 -2.10554983223823 1.09249142519560
1.18354084356367 1.19821991257046 0.487844981054703
-1.50136133914906 -1.11903098525688 2.75883625522974
1.82606455796298 -0.839003876378645 0.718771483035147
-0.172171329458901 -2.63323831285649 -0.831534779287162
0.510378293999553 -2.96444682521093 0.405036258543260
-1.90336039686096 1.21580155583031 0.301715625539312
4.434180187233686E-002 -1.22368614103294 -2.49125973282936
0.173710371972615 -0.431215388145043 1.33759228026151
4.895076065878443E-002 1.39921302309357 -0.568473825257831
-0.265583555740463 1.76972251119734 1.15822271022782
1.96159630387500 -0.359400713486859 0.278004276182374
0.877922626133589 -2.29911745132762 1.83822127193389
-1.63570063487798 -0.921116192472957 0.867469029280096
2.71463793672508 1.08902733502019 -1.25452807155395
-0.105183768246378 -1.60140451701607 -0.202812019493670
1.12726038793952 0.567236099447463 2.17201846889545
4.222784168167543E-002 -0.808232255824710 1.53950692270433
-0.434688467728966 -0.759694299559115 2.91415962173450
0.430860900457630 1.60173909608667 0.653510370495595
6.987003889648449E-002 -1.93978410921431 0.449397679610536
-0.586908752060417 0.186932179724862 7.977738072501091E-002
1.54285193150211 0.845905823612831 -4.282398765776688E-002
-0.125862752722134 0.446227532113217 -1.67201563237501
-1.02234743387589 -0.642992178948411 -1.48078100986034
-0.966826203110049 0.679651602057282 -0.632865791768944
0.860566624657674 -0.363117914830090 0.604019068903755
0.303355975128606 0.768006250706103 -0.394887363469064
3.377090410732778E-002 -0.383700449478991 0.995916478558672
0.241500628842076 -0.341696455967398 2.42850528052501
-0.582027366951591 -1.48296756145251 0.522526672568070
0.679285901865419 9.851102047254451E-002 -0.750249677877171
-0.995780163921476 1.28539089039149 1.73663593495445
-1.23631827134315 -0.282855175891952 -2.15985611946992
-1.19626011858645 -1.893111502976499E-003 1.17579804275262
-3.018355310519943E-002 2.05337957575832 -1.75248151774103
-0.216592769271383 0.104925499519171 0.393276263246912
0.924070207482781 0.788790290516973 0.155728199461862
0.280164138836916 1.824951195778829E-002 -0.433291730616647
-0.919740764580100 -0.102279726824270 0.372934068919983
-1.07397142827816 1.18848059868512 1.44980909374774
-0.203818060631066 2.13300189956008 -0.716654625280658
8.280226364472615E-002 1.64735907661538 -1.08163034566588
-1.43868311335971 1.86128154069007 1.07494873655146
0.727974866612631 -1.80991898715332 -8.366567412497478E-002
1.75451247785487 0.114087157757204 -0.238538761913715
-0.936122253998475 -0.167806976747252 -0.541265727216840
-1.08774408948318 0.264673029500794 -0.572908273222021
0.133763311451511 -1.30067366777407 0.796962018221423
-0.360890975019681 0.136915006908320 -0.485759881849791
-0.456095357605644 1.09137106009275 0.117240414678282
1.12406161892450 -1.88712490468633 -1.64048161741463
-0.271987609854488 0.140004981582085 -0.198673084736948
1.78943618691416 -0.453919010363785 -0.793810475108102
-0.725532509888076 0.511351058146191 -1.03314079868061
-1.00392147453024 -1.19087298933682 -1.22631842550330
-0.126042358561112 1.64527430300576 -1.05988012205139
0.333307802697063 0.776162714902270 0.930009381187097
-0.887088985452040 0.220299695216678 -0.446375358446768
1.00655453043722 -0.281650725437798 0.840281090725612
-2.07310195959665 -9.187188471278092E-002 0.745992477286763
2.14352735393909 -1.88740496362216 0.384745019124501
-0.717819799993105 -0.683057172876701 0.633457394090859
-0.594829002611859 0.321022351099122 -1.36097912767161
-0.212534442683373 1.33731292242260 -0.610420977829458
0.355673044398267 1.43780618041037 0.926573168850082
1.70206317146120 0.439095619152629 -2.08340390764730
-2.01768287917928 0.162999608061359 1.33524453314523
0.664875753657246 0.312649433163936 0.918820719817029
5.696326629390994E-002 1.03911382054843 -0.306605370329816
-0.370578869613025 3.13353473886271 -1.34527664851441
0.435509656447301 -1.28128011815612 -0.608575374917380
-1.19715489545104 -3.41657940276299 -2.45949048228440
-0.814841533849866 0.724400655105660 0.718295547283833
-2.35179792123281 0.285911681723651 0.754774025425288
-2.28888752847155 -0.176119614806190 -1.30802175104504
0.786439481095259 2.05638797299547 -1.33472556088180
-1.77416823088249 1.48863112367478 -1.81613227248680
-0.207653634793503 -0.816800985580533 -0.587031823633489
-1.789016529290218E-003 -0.654182593192721 -0.120483669559626
-5.184951295749166E-002 -0.572840764498720 0.929451948712054
0.258552089775273 0.106091552598406 5.291266182424758E-002
1.06166287810351 0.246737102737958 0.578172904799186
-1.37423419746613 -1.98096086445096 -2.12760704778017
1.99863132329238 -0.380289758184422 -3.04628944735701
-0.328205656684586 -1.53395066064178 -0.225358566269173
0.131102292520559 0.173433295592264 1.96008459860503
1.77794348438772 -0.477011819695529 -3.27760896475827
0.274791943541245 -2.04545407739588 0.358134873712073
1.06878054819610 0.670409585404788 0.122660259761066
1.32228535182240 -1.09402706594636 5.272667561478142E-002
-0.151323214715869 0.872985645972802 -4.410437471975658E-002
-0.956650671776956 0.543448549449333 1.16479367626821
-1.12006433148312 3.91323371589550 -0.576444553423563
-1.27447746514405 0.573805420795442 1.86125380676073
0.216698907575057 -1.20847490951311 0.219057371176017
-0.274520792943522 -0.145255167134488 -6.445095515570401E-002
2.207800730929041E-003 -1.08579797670194 -0.582681426162931
1.10776542622820 -0.637724899495945 -1.32442910891286
0.456917652645779 0.286188930954566 0.524048780163675
-1.13950348619318 0.767541856693402 1.85658012304381
0.277583060961089 -0.547220977930685 1.07695203335115
1.02233726012503 -0.708939217308356 -0.158448991538133
0.602759461098502 2.30932862449866 -0.116889388475115
-0.251483949905760 0.647992731916320 1.39281484450428
-0.626194150025122 -0.399171524072844 0.171081639033508
-0.328014820430370 1.50558447701477 0.850173685137938
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.8055422736098 -3.60018790621445 -13.0964188315661
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.306096018891885 1.49125958478004 -2.06128800457325
**************************************************
Configuration num. 232
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.348191487666252E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2941699328504 0.162953854218634 -4.878695339200823E-003
-0.470086383823343 9.69887979761786 -0.342516011832419
0.332159904048584 0.540819634043102 13.3180410316375
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.55954737048971 0.548194159178781 0.972161381955017
2.39372127527629 0.711199823848736 5.99576946723933
4.00694197795607 3.04906066532795 2.58352644848563
1.48661427501127 2.97776352125273 4.13779576892334
4.86458746552855 0.984661632923023 7.72172140658911
2.33792773113176 0.961081829713448 12.6193902888060
4.08367889836152 3.35798470468477 9.42913416385448
1.66234542906446 3.28463439025358 10.8112105176820
4.46633862434320 5.53939632340652 0.873905670442294
2.05543420472680 5.45655250817094 5.77442626190086
3.80243909287175 7.94915492569853 2.46922223332296
1.42652611662079 7.72699102435801 4.05218779065753
4.57846626432507 5.59987082304397 7.41018301185137
2.28258929706115 5.83814120216276 12.4321958568736
3.84632051881016 8.14721491508815 8.90222014043688
1.53449079323779 8.11864538042053 10.6579182689756
9.86112927813683 0.586802586003379 1.14621655625210
7.49707095365162 0.920883714831842 6.08572358196541
9.12204821481777 3.05752430485136 2.55059130264455
6.75021122266971 3.10995134737238 4.18842391558595
10.0415232630221 0.778471318512927 7.71510443833087
7.59859917542238 1.06987440554203 12.6345084968375
9.16614003982204 3.27309424351962 9.22510164324714
6.91717947948899 3.37088773416396 10.8922533914845
9.60925426820755 5.46515303105458 0.775733248054178
7.19877604583949 5.73826311158793 5.91564057957994
8.99219932888300 7.86470569596058 2.48038213945266
6.55568796405700 8.07797032274027 4.18155077384532
9.79600288944087 5.67991156162936 7.49465855120762
7.39051881794846 5.99342501892118 12.3260985973101
9.24827082756848 8.15493360825683 8.99754767107723
6.68644383123882 8.24531559267365 10.5220502922210
4.03404535178750 4.54253941155445 2.12181270855201
2.27052029172876 2.30250861009202 5.53343670304717
4.47791254221764 2.12032184679150 1.34648339944801
1.53842993289968 4.65799061345733 4.54124692301314
2.31329547084056 2.67506955048476 2.74542611829087
0.995045728287540 0.284059733619217 0.495033569927353
3.74877909573373 5.63865758058465 12.9798277717428
4.28305179336528 4.93047095750238 8.83683662213463
2.18224858567409 2.43495924710068 12.1514955357629
4.70635599094621 2.50207102498711 8.07652773195315
2.10882937246341 4.89186983048665 11.0263788124622
2.51760256147245 2.97923970450125 9.46646180453034
1.37273291762302 0.515656553726673 7.28820979933421
3.59266065923519 5.01526408342579 6.22708157470811
3.74303237306682 9.52163950315233 2.00814387469747
1.96404280466084 7.03251351866236 5.41150147770673
4.47436367031329 7.06023287063302 1.21405333144432
1.50963382978753 9.38218086675853 4.49067002916336
2.26407100242540 7.35508740474849 2.62669866599799
0.802186091389615 4.98472153469358 0.263462828227566
3.79894335934983 0.751126330553097 13.1283414293937
3.93129434890572 9.73237921112426 8.63084012776911
2.24769029362591 7.38452237428901 11.9577644197650
4.30180530881613 7.27486424837129 7.53073585135891
1.49816224453139 9.74399249784621 10.9365617544967
2.26743895000984 7.84225672339886 9.28574832109023
0.936309796546343 5.13841003171512 6.93983595648436
4.03231623895340 0.601038698646632 6.28028041505903
9.32351032463394 4.60641248422848 2.07330315575414
7.30574089820188 2.40507646524807 5.43567327513050
9.66728008662996 2.23937890252057 1.22522536013650
6.79083324701528 4.77646374675471 4.59636430494977
7.51605987272641 2.86683750854646 2.82343351631844
6.10204191155097 0.199832278222021 0.431661992027115
8.89722655910227 5.75085547775166 12.8647346879109
9.35854376537002 4.89462109942417 8.84808666878961
7.50358652423948 2.62495788510285 12.2069178054014
9.60299012869692 2.36024808195106 7.95925802489912
7.10351970344864 4.97578998767686 11.1932663739450
7.57160442135110 3.03490290505495 9.40803620931081
6.51234533521565 0.831686886274365 7.40090647018989
8.61307735773437 5.29523718621164 6.46068062482773
9.20464568211097 9.41142196210868 2.16496352163737
7.16406880365680 7.29941487869988 5.55928720518225
9.55411763523320 7.03481053952356 1.20195331937250
6.55893700415203 9.70812510985480 4.49016403833295
7.32788114880393 7.70500279406154 2.88076165562680
5.91846085345858 5.22947121604898 0.286687088477743
9.02817395323898 0.751375554473170 13.2908194632851
9.44004551522912 9.69686289264991 8.78448251090368
7.49025399128482 7.52081864833250 11.8813703105570
9.70946335459539 7.30904656644923 7.60832467911737
6.77599807010928 9.82873772299893 10.9381893314943
7.67904340271079 7.74440756125050 9.16919443687689
6.22721881254632 5.41425821289712 7.17543992094260
8.48432776841076 10.0788416738037 6.19513352872335
4.92629392162888 2.64351222060890 4.09822699994969
5.04872201622811 3.07163029910773 10.9197535359108
4.87709076330464 7.52159635299288 3.94639317598390
4.89183996726666 7.84970370713929 10.4024623257056
10.0805642947242 2.63866237044808 4.08000233628436
10.2098259293735 2.87785783822161 10.6667820381391
10.0260030302019 7.61676237719992 4.10834692674674
10.1717426987636 7.69475936720522 10.5442833218684
9.98811889684651 1.60509849331774 4.39909963112758
4.46821300559223 3.13404388326586 4.97247687367416
10.1166915483383 1.73519092830843 10.6176925463763
4.52184654178600 3.63103238396618 11.7380445722119
10.0121791890524 6.58204727533376 4.20882835395387
4.22836375087655 7.65806801127275 4.77864100525728
10.0257287857588 6.70394048272051 10.7020094019126
4.44556855372759 8.23846605798484 11.3226432116080
5.01946093299768 1.59856746277789 4.24799781219370
9.76190074756900 3.21117574126162 4.90202858781793
4.93992537809487 1.91964819216418 11.1524594038767
9.79196563965943 3.37645957063571 11.5456855549612
4.82058770725265 6.33512647917925 3.83753913782073
9.54084217280421 8.05794536563064 4.99572679316767
4.80626084382349 6.78376010055771 10.5670470246090
9.63681564119197 7.86228412508388 11.4049280880841
==================================================
Total energy (eV)
--------------------------------------------------
-811.107292614131
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.43937072374358 0.953136724758287 -1.28736793398758
0.511009843813088 1.17571351867195 0.166182001071607
-1.91607614618428 -2.42703818528922 0.471032536026577
2.72816107500244 0.741810562360116 1.43224752748162
1.12532211165889 -1.61490673821458 -2.08869930753482
-0.975699004596743 -1.36090838507612 -2.04126594430653
1.61643742827329 0.801674868070927 -3.49647140023489
-3.852369237394759E-002 -6.058097892083564E-002 0.925710253872825
-0.498427101482317 -2.92277488017122 -1.11742302527253
0.420509292580560 0.316880954813923 2.47992032871257
1.19896248221628 -0.883469208985329 -0.357001916768424
1.58850862092496 2.81985180193639 0.170145292438751
1.32437933554111 1.34083716386587 -3.934334353387970E-002
-1.38091919404417 -0.616833389437576 -0.957402831327388
0.297716362793277 -1.11349281191531 -0.581244967606318
-0.501541562700236 0.599340466141538 1.81308746491286
-2.03340973370514 1.00526501050031 -1.86420392172026
-1.48325876579406 -5.858694881966921E-002 0.797560305422822
0.472696621890551 0.216253966901329 -0.566155073382945
-3.63026267715486 4.03334465387221 -0.335333286079642
1.25128934995287 2.00358828915619 -1.07861675958432
-0.967635110382087 -1.54544827778823 0.101761028402357
1.16634449670852 1.81794069218236 -1.01990717835200
-2.31486193594630 0.775227548779681 -0.526299576398110
-8.871345817482801E-002 0.360102147461521 -1.31841692446432
-0.889388128655327 -1.68673260219074 -0.770851797877179
-0.567226398860448 -0.982303494834886 2.85387400707856
-0.904005070999570 0.447180664111302 3.07242210101842
-1.30221342191008 0.352481203859509 4.049826141857186E-003
-0.723453086025463 0.560135906844147 4.01803726393485
0.104579027706629 -3.68519475373990 0.424293410510778
1.85369650992989 -0.710522759795692 -4.721565283675871E-002
0.799510319467402 3.11951696312404 -0.764751126911030
-1.40653583327790 -5.418819637570211E-003 -1.78494320412854
0.360541275686877 -5.906104877593985E-002 -0.814524492108041
-0.326696563489310 -2.99575484399091 -2.96629876273897
1.03846331312199 0.549667820734859 0.941260472777964
-0.280927697881701 -1.63412170064367 1.42938754137300
1.32029951438416 -0.206854585137731 1.03025375988100
-0.495628470647348 -1.03955318621509 1.20783070990339
-7.590721690817685E-002 3.61246613480348 -1.84387456915129
-1.12259758347550 2.09122472100408 1.85876793687308
-0.864395694374377 -0.112661433972989 1.84242557359897
-0.309167836932064 -0.656357392732568 -7.827985818936516E-002
-1.25902330578387 -0.171269337904366 -8.027685150392849E-002
-0.360162665392806 0.577406324989594 8.697518551085698E-002
4.410965885044930E-002 -1.35840742954089 0.848738740367608
1.33812974792478 -0.367893134796870 0.328851652009966
-1.03994500566300 2.61667678726725 1.03575971017795
0.573484332873650 -0.967875992560470 -1.16280431765152
-0.554159760789447 0.797287372858045 1.71768439403206
1.19671225570136 -7.352175669070672E-002 -1.09088082315766
2.55847631859851 -0.946517476682029 0.788449322477592
0.383218710907703 1.06094825721302 -1.04586557055799
-0.219150704409950 0.634033736887877 -0.262354811152143
-0.366178663137545 -0.494516909522124 1.28940138554010
0.629670884703273 -1.833765655716515E-002 1.16641950442690
1.57445524675251 -0.460360320180787 -1.62417006257386
1.50656399168918 -0.311301483838167 6.644027584078656E-002
-0.217946608561990 -0.294553602254430 2.10921159465722
-0.308544095413071 -0.424227265589322 1.36462768789401
2.30015126309680 -1.77723297484319 3.18405308859144
-0.511823017926932 -1.01725124991960 1.51442794715235
0.443292708359420 -0.223838653545579 0.126802990838380
0.976791581997616 -0.539084517304833 -1.36618484718367
-1.14207477339939 0.214829746454467 0.219938227800297
0.729753300750723 -0.692021270640767 0.961398938457911
0.617608706425196 -0.665516424919357 0.396460232816506
0.519513963634962 -4.767757985490008E-002 -0.238114489022855
0.680967307945974 -0.811459065927781 -0.296168334534036
-0.369826210561437 -1.45795923322116 -2.00853147596390
-0.761874425833555 -0.152260608264586 1.69378177040557
-0.763561072540083 -0.554830036730235 -0.394533275911964
1.52051639117424 -0.646507011715844 -0.749863643145857
0.127295776967965 2.47192371278797 -1.29753543891830
-0.376753197705522 1.32252891647809 -1.50366692904173
-0.634218368674722 0.338191662563592 0.307989964495480
0.135319681231068 -1.23224755481700 -0.417050290496520
3.45127530707726 -0.590666111850178 -2.92614144537458
2.36237796682887 -0.265451624213529 -1.68021452502497
1.10071496706811 -0.415516495453375 0.903902683161917
0.102246336484483 2.20077210825929 -0.937379917267004
-1.88231396853913 1.38310366284641 -1.89623441918243
9.859048780847603E-002 0.996574261362042 1.72758036342045
0.790005394435846 0.995292848341008 0.506217343555873
-2.35326647663879 1.18747622711186 1.98316112407322
-2.44224680180083 -9.121430720965926E-003 -0.163943856932149
1.22327533567337 -0.139623563856913 0.273364114644550
0.937270493842552 1.79008074442421 -0.275467600705654
0.274042533694163 -1.82854739610817 0.853079145913355
-2.02607897803089 -2.35631425406535 -1.60064925953556
0.540314603079008 -0.595252445490684 -0.210883902571888
-0.437647047743239 -0.434561002808209 -1.31959874507504
-0.257006897431504 -0.329822239577448 -0.574381172100949
-3.66306464946042 0.545279714018292 -2.61180804723336
-0.175376082586105 1.59219728000584 -2.64615809143142
-6.988095080108239E-002 -0.500428946238653 -0.226116154964424
0.114633773427806 -0.243990321843999 -1.981223063382137E-002
0.462025622701789 1.24895945411441 0.915869770956018
0.719617311773421 -0.379626699693388 -0.207148866345322
-0.476925371147884 -2.53206516401167 0.508471832262741
-0.400317216335838 0.536164454168560 1.35254353546967
0.342477808109167 -3.97031410182006 -0.480432971748292
-0.117528904711287 0.505094009636392 5.264619208367972E-003
-0.463360899504429 -1.42380959221723 0.197354892739497
-1.10983142002262 1.02844584930364 1.42489400787468
-4.863502039566938E-004 1.86561137864628 -0.339696972812868
-0.396383307546555 -0.521394759065201 0.475578968258048
0.490958893419024 1.98648614058110 0.120463843740366
0.237843868130754 2.208477391770821E-002 -0.303244604946171
4.427782130264905E-002 -0.915026824786589 -2.347221837117140E-002
-1.57077531731162 1.96951756551342 2.24462311861332
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.21534601031284 17.0749053017942 -10.6947165181311
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.45352656425927 -8.19379488057348 -2.66345353081153
**************************************************
Configuration num. 233
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.106686573891650E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2656437433150 0.159767241209255 -1.975307833922382E-002
-0.470210026963025 9.69095175571930 -0.361137985231477
0.331131096653026 0.539144539510669 13.2767907213480
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.46063237473463 0.417190437431649 1.00315366481976
2.28267821428597 0.704833274460935 5.88639075722779
3.98975321926672 2.96779302743034 2.64044206489826
1.46820402496006 3.11769305144008 4.18925437996016
4.94021094311754 0.959300090321246 7.58561474315230
2.33116523080746 0.997530810355611 12.5053820714622
4.03184503244596 3.43951047043993 9.17293287719932
1.67274932578112 3.37690165831531 10.7244380094301
4.49204245843801 5.45699972695333 0.842252783358667
2.02838905028939 5.57038685277618 5.81876529721776
3.77210769188119 7.78983659659657 2.45580823097034
1.34772203453248 7.85439627164557 4.12439629973126
4.58256537582345 5.61472589139401 7.36667911116821
2.31107664612994 5.87112607918216 12.3015401082375
3.89061595411629 8.11248159074139 8.96303130411378
1.35018667105741 8.05999318765580 10.6235229042668
9.79432587394595 0.639132563838697 0.992883376259618
7.52686775150954 0.835308017587980 5.85005586608086
9.16162546180063 3.09304826955045 2.60107387669815
6.69250717375306 3.04447006889165 4.25620567144875
10.0485247106091 0.856111305158854 7.69906862906981
7.37662308518534 1.07064192968481 12.7370621092756
9.17002768141074 3.32512965536550 9.27014400273680
6.73654118203814 3.41095116148701 10.7983588398681
9.60434410749043 5.49316215752072 0.673127875588893
7.20445238340037 5.66333826699209 5.84004241449752
8.91384014379862 7.87427897844688 2.49299181723928
6.39739722851024 7.96490095550991 4.13279271914638
9.73555118654771 5.65467462177859 7.49485078308791
7.29432837630151 6.02707901988831 12.2786059656625
9.05990808532175 8.12422190380055 8.96991900779977
6.54559507866899 8.33392041028518 10.5501111014717
4.28082450971399 4.53160936610737 2.15138676577456
2.09963549129798 2.24028804905384 5.43487770900300
4.19909626113731 2.01434541824659 1.29801610237172
1.51999664861263 4.71426714355893 4.55322157217332
2.36757423985910 2.92052220947736 2.88342250495760
1.07441444339479 0.219843864714985 0.471352678640209
3.82665912733915 5.59261760684117 12.9333243437123
3.99386032038578 4.97561004740318 8.75693787368793
2.23004601478815 2.57246461067221 12.0747160272851
4.71770421505497 2.57123388563241 7.92817112787359
1.99247505435253 5.02334163762275 10.9193392761931
2.47523385193024 2.95175208236138 9.38657708339344
1.25022944953032 0.401672161606410 7.17631071474607
3.56011577061801 5.10750983920526 6.12848293493376
3.99502329733479 9.37880647114478 2.03711116301963
2.02650656140208 7.12585843668149 5.38893162306492
4.29950793782206 7.07941255142339 1.03489564734500
1.56233315375637 9.40581121047073 4.27956893136978
2.16640191072214 7.57806507863136 2.68388230462913
0.889590331143747 4.96663809348664 0.129896645154457
4.02718448244272 0.674485262216446 12.8824074204752
4.22999072021313 9.71423317061229 8.56115163584286
1.99083022278851 7.42949557093050 11.9713138887228
4.33545483847030 7.23309693137706 7.67032427561824
1.37353053565957 9.71274712356397 10.9349298218133
2.30220533561230 7.86170284037103 9.32301940599071
1.12730998604912 5.34041998503027 7.15825683124351
3.86769009765298 0.470231022235293 6.45958330360999
9.46827588449753 4.59057457604771 2.07590479197509
7.48938197459697 2.39112240673206 5.48399888358696
9.61147520986417 2.21666799565378 1.25237028381065
6.80436101696785 4.74996386152106 4.57133610567253
7.51358222751110 2.60833750852045 2.94282679302501
6.06410906522097 0.320520462581953 0.728931706885440
8.95576717614979 5.80990376685160 12.7184961352336
9.24489036880451 4.92963505775407 8.71582296959878
7.34251489888393 2.68517066958271 12.2179008326214
9.77753796689431 2.47826415335696 8.02181691340170
7.01263625649514 5.08098786985759 10.9315183507081
7.62557015592965 3.08974346624796 9.44882809113561
6.47442236978299 0.597854102216351 7.16614215517542
8.79550919371876 5.22594597034496 6.18674224800449
9.27305389218622 9.41576608476693 1.95535426644654
7.10091153901692 7.27207501846071 5.51616125034272
9.54398640269951 7.04468342354846 1.13005561154314
6.63215253118450 9.58927398586595 4.34872797765361
7.37726307163701 7.44773727480198 2.88778794986568
6.05781360951592 5.12995028586302 0.357425167208833
8.59617576104260 0.192262633607094 6.419667685725581E-003
9.48836809219630 9.62612059471654 8.55348288147522
7.19841630815325 7.63815553754605 11.8886864695502
9.45174709685608 7.30187610368719 7.60043297863770
6.69863968911804 9.99462619475031 10.9789105308114
7.34759389223123 8.06009905739643 9.21374292086938
6.13249790791954 5.27589659520111 7.01921173821695
8.62771551729778 10.0729339819931 6.09065856537157
4.92782638088006 2.72205470602561 4.14824943593045
5.00548125605152 3.08990034246469 10.6385933953192
4.72502557685597 7.36026183592152 3.98814637656071
4.85964530706126 7.69484907253503 10.4521132288081
10.0580181370081 2.74864067562143 4.18729865411027
10.1206461625943 3.02327138689794 10.8151597318890
9.83592279469154 7.53749637212234 4.06831647603697
9.90847798472689 7.59204014870043 10.5131214656904
9.87343600427446 1.64765119382293 4.17377777883130
4.54364180420312 3.23705761307626 5.01718557464205
10.2499593769958 1.90970969060485 11.1822977475183
4.49015852136199 3.43636851426457 11.4952594776140
9.60862722384566 6.42392507598872 4.08224751236796
4.26845486180994 7.56927489639294 5.03102809688458
9.73525197868964 6.50169330451903 10.9163403432616
4.34470705056130 7.91831019318115 11.4094516482748
4.89020790956444 1.62780408744998 4.34619288979105
9.48746989101098 3.25246584709784 5.00392896723466
5.08978964345698 1.99391160829490 10.4822675671761
9.59312007149956 3.72535561651299 11.5248968023236
4.83233179103264 6.24903449206028 3.85395468503472
9.23287829317413 7.89390562913111 4.86184469611298
5.30494870172935 6.66375629985145 10.4520507386223
9.37823568688859 8.15706139576010 11.2822928702729
==================================================
Total energy (eV)
--------------------------------------------------
-811.487967391538
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.39458206020908 2.48364037684781 -1.09808201827463
0.760696589959903 0.229215151917379 2.74392640547826
-0.721171568357492 0.803493623729233 -2.32411886588163
0.822826436303924 0.201159536969837 1.31326037494633
-0.198366947827862 -0.411441504541607 0.837759810045341
2.67145080078738 8.539326009743085E-002 -1.15925555105881
0.309842186815747 -1.56763123046718 -0.934073890285514
-1.05529010470169 0.344609190630473 1.63124722487592
1.39153135497577 -0.477790597576101 -0.349448713541315
-1.621130631578352E-002 -0.327936393384380 0.772261776347587
-0.316775782830207 1.11449478674306 -0.451928246699604
-0.937153747637428 -1.86389562811590 -1.71954801621383
-1.33839249684720 1.02010053864227 -6.027395928636640E-002
0.166997276285042 -0.200719915498216 0.313038929266533
2.041713339643009E-002 1.19706540225827 -0.122088923068076
0.315101655820006 1.40531209640193 0.268521440660377
0.441339780371551 -0.714043974084499 -0.388108783823844
2.09550036818725 -2.354131564934244E-004 6.14805010409143
-1.29845710303008 -0.983734789019557 -0.551735040379170
1.388122068783772E-002 3.54473835852672 -0.682656103091360
-0.321690286372179 2.80055076390822 -3.22742610266195
1.69727572191752 1.83868522879591 0.165922572435841
1.93950443795876 0.592458091453438 -0.761007542655085
1.75456680045436 0.810348124362334 1.43024239154236
2.73522696846670 -0.487530462434171 1.16881973166596
1.34592248023579 -0.289979532583545 4.687669733847477E-002
1.77899122266376 0.269114637539348 -1.30635146370335
2.36148435490314 -0.737081010372334 0.576113048267815
2.15789256408947 3.43043553762550 -5.17066746763853
1.30100249776340 -0.149594690923883 0.855284329045355
-1.55326461738900 -0.930422071956855 -0.391089928249265
-0.634214966816889 2.74569974428171 1.68239513124936
-1.126528729992055E-002 0.296277250533433 0.196403565565001
0.659686240045703 0.200905983381966 9.653224810701182E-002
-0.101912138909983 0.554276932180380 1.26313426148262
-0.132694102165205 -0.242892931145698 -0.151281776791197
0.171332912078864 -0.487133487419150 -0.458955061744416
-1.55029585395747 -0.153711427123080 1.49590905290423
-1.62094980270990 -0.220709305573764 -1.62086171014245
0.820206725177805 0.901548394914297 -0.873664395413045
0.597740097740162 -2.137017432818729E-002 -0.539535216800998
-0.165362229841187 -0.742895460122720 1.650254869764173E-002
0.316820285705696 -0.993181236952288 0.533503023260573
3.123967079157410E-002 -0.302429396239570 -0.237091715975622
2.64339567941846 0.450071347824338 -1.84983333156902
1.32387575786917 0.471756947586655 0.953805498733724
-1.28984589184405 -1.50931134496734 1.96668082110383
0.504426699089216 1.552785915568784E-003 0.568505546656886
-0.176679324492340 -0.705735366430840 1.57712328396469
0.123081620646700 2.35685488744496 0.540778543991288
-0.221020570345419 -0.749169907502820 0.609874410323641
-1.92409558083733 -0.332103047392416 1.44804572360465
-2.83485608213232 -0.404869628992093 -0.208850181718047
-0.605194947511342 -0.543783773751085 0.347588938394137
1.24315934819133 -0.148058609472121 0.206515184298457
0.348658763836558 -0.935195476429568 -0.951897102425889
0.125251446520376 -0.291234469902378 -0.217263765121164
6.472001866643083E-002 1.794595295605275E-002 -0.558796060015306
-1.84420324151843 -0.205112986768315 0.224127766323047
-1.45265374953224 0.288240863712690 -1.03601709486318
-0.790441351392723 1.02763588569301 -0.789522051212685
3.075844261003551E-002 -0.238383724843764 0.951664443414392
-0.162056838604256 0.542227294084572 1.37303094052820
-4.911668503448845E-002 -1.66604701711049 -1.01583640723349
1.99328821522854 1.02990572749969 -1.52142994019163
0.936103309494926 -0.407469285497188 -1.39756564070388
-2.87401281498989 -0.711609457572799 -0.944162477248508
-0.636642387025881 -3.23040589086773 4.58048989452677
-0.599572130914061 -2.623876082682823E-002 -0.940101248598726
0.164562751630127 -1.51355848212371 -0.390315300824314
5.902321710605715E-002 0.297742986498752 1.72046567643397
-2.39769449050419 -0.887038600662423 0.688849396763837
0.609547067828093 0.657486527941093 -1.43848237009917
-0.864706123034854 0.384581744250599 0.337070348558400
-0.975911238957798 -0.562274222884799 1.43549253557764
-0.682497619989918 -0.185542641256124 -0.704972275969732
-1.09403886435612 0.530846594575845 1.53808433301097
-1.00851474230603 -2.22039133851316 -2.81428752415602
-0.627231988166551 0.870072815166871 -0.555798928030113
2.656373076721019E-002 0.577589732111331 -1.20568431316717
-0.793795410048784 -3.548395595026667E-002 -0.852037165307251
-0.941930582549920 -1.25068346371329 3.77050529229355
0.164583856494727 -1.66700757240993 0.477417251630229
-7.407322416880927E-004 -1.06538531871577 0.854299408841388
-0.563190371500540 -1.99304878946172 -0.795440787193490
2.53918136245511 -0.165932699430874 -1.43436134785792
-0.335671213741525 0.209541250344506 0.481864475321786
-2.79400398716335 0.967087265082175 -1.05540667389806
0.616196606839037 -1.80594954368247 0.309459804094865
0.288435882136413 -0.961483328818650 -1.28689285727964
-0.841570867879666 -0.420741250746408 0.421788381570242
0.604920033223434 -0.252147941563556 0.280637852457882
-2.32832668112525 -0.488545528584201 -1.44876222130471
0.685907264009756 5.720466383134864E-002 -0.105969469839314
0.220044747494507 -1.51544968805546 -2.15694817168126
-0.630223077918646 -1.16822854405834 -3.876084403887625E-002
0.463218604516147 0.369308567139405 0.555008724035273
-0.651763647400860 0.260828337887644 0.360405796427576
-0.900700629961537 2.02286245470956 -0.744664177061410
-0.528792325576238 -0.154250965191782 1.42102779591604
0.819844570181642 0.725918532991690 0.163195497686302
0.186431560124527 -0.203040068417728 -1.68770491200228
0.613003584519420 1.84163115244523 -1.29483742807108
0.203365214005525 -0.210199844560659 -0.384855402852652
-0.324108366935828 0.140621207469429 0.113331723841361
0.489578682380236 -0.366328978627644 -0.344957878537256
-0.605679774967983 -0.230091014908025 0.859946122413973
0.719190997321080 -0.911523474590924 0.107095949361813
4.273146357190614E-002 0.468857916845636 0.436794475253701
-0.371080307136043 0.852300601251106 1.20035148378293
-1.22771330869000 -2.671407828792830E-002 -9.362781545123725E-002
1.263696619311322E-002 0.429594318700233 0.387539758730831
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.7341560015119 -21.6686420353704 7.87049787684197
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.49986613893911 1.09899441515514 1.46172272863317
**************************************************
Configuration num. 234
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.106686573891650E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2415678854320 0.164388426624256 -1.684919161630757E-002
-0.470806677667522 9.69082623131692 -0.383564844569977
0.330908027195959 0.538781339917135 13.2678466912411
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.53272075063023 0.539445347803340 0.973508777560127
2.30595909841819 0.842875386320676 5.97571464042794
3.86832824928452 2.97757364928803 2.63181673054155
1.46782889127725 3.05516147465369 4.10522802449246
4.88669001180283 0.826576542801206 7.57012976843400
2.40426355655324 0.955792167022107 12.4474740591205
4.03493650932471 3.30635894847680 9.14729327740585
1.65649153200908 3.33192338093204 10.8492331982097
4.53928799394948 5.37564980837319 0.824539158091476
2.02280721553783 5.57044608500770 5.73327053272062
3.77346356642782 7.82026142145123 2.34886919700369
1.34947082095879 7.87456757318908 4.05309467461855
4.61119421539484 5.70982284510645 7.31527441810615
2.37117987549730 5.92977918384880 12.3321620239597
3.93377391201468 8.17583241192829 8.94318600793429
1.30308046338905 8.17144546922016 10.5914120503119
9.81076467170899 0.665747593621410 0.982285603815145
7.52302269379528 0.749540816108351 5.94409839165709
9.15420139524262 3.05060998852234 2.52313240553714
6.74943647522611 3.10439265886914 4.25106756646894
10.0653888251466 0.957022130855002 7.65241898294826
7.43545006460137 1.22392196842089 12.7765434166165
9.12608075468530 3.41137121703294 9.28808497971337
6.81911770296930 3.43382917448784 10.8254759837292
9.59969491731013 5.47883755558419 0.652051047294769
7.25071453331460 5.53850041749083 5.75596850588246
8.87885868999559 7.87873541877119 2.42314465848089
6.45840142784781 7.85846595573251 4.13731842435539
9.72652341305859 5.76719547115985 7.47970776801243
7.36614823682719 6.06872435048014 12.2410274333496
8.97034893611506 8.20266708957482 8.96488312754324
6.55430700783991 8.49273537545431 10.5970637231897
4.18954393832579 4.60788350182913 2.17452487773095
2.24546327345059 2.33536387232651 5.32951909109532
4.08946718428331 1.98080619979627 1.35520215668216
1.71753576214423 4.69620312193982 4.48443619612857
2.18907173444109 3.09191233319322 2.66993188864576
1.01605527155947 0.103170105657039 0.401532009052169
3.83232856565176 5.42026543154160 12.8646383435788
4.00283064786939 4.88906366311265 8.63626201570949
2.33501600689476 2.56339697820082 12.1923529957705
4.60750796602153 2.38095820742069 7.90402054246458
1.97554517810932 4.94140858636384 11.0990055770783
2.48404899878293 2.78503537784619 9.47264290507328
1.27636058525425 0.507578424118830 7.22505282416305
3.47177626235361 5.21139621709422 6.19428464115774
3.91955288186253 9.43109385986481 2.04362177853926
1.98108127461205 7.18842506896581 5.36178375396806
4.21527262094045 6.99290212282616 0.988256421087816
1.70877872082411 9.53433641753230 4.27684514393559
2.19957323578710 7.56705249539064 2.65846358588989
0.863778331030113 4.98023133785387 0.186322924407900
3.92885652648072 0.694750889923747 12.9493528256651
4.25688149475470 9.73548293276906 8.59285378331113
2.07728737668152 7.54647182375209 11.9779379100648
4.38852946650713 7.31117730495022 7.62608181421850
1.34852283804010 9.85487542896308 10.8173498812929
2.36922504000140 7.95127809468833 9.25029908624709
0.995455421384602 5.37925052033587 7.01697175517069
3.85071042066126 0.510199697056056 6.36972399682237
9.17469991367647 4.58607506565652 1.96102098234925
7.58394449223954 2.37267990234312 5.49897116447852
9.69589215495235 2.20680686891925 1.20838634894685
6.77540878398040 4.76142593458339 4.47444878786730
7.63848121970880 2.76065852763679 2.82751229603563
6.10128731109390 0.331765262947868 0.769587658673683
8.87938051623154 5.79330026009747 12.6745431726434
9.27346934278357 4.99601320645117 8.82954331273088
7.23898094474448 2.65683018294915 12.3167794663936
9.76485036792590 2.47244995705730 8.02885527120804
6.99422300305073 5.03077620781263 10.9891206365989
7.56446336600405 2.94195208468457 9.42161995847827
6.43103340166182 0.717381948912168 7.12683613685957
8.76864243495502 5.19568744189524 6.22202919932279
9.06864999013728 9.46253618223509 1.96557189147119
7.09228510264867 7.17142760843709 5.50822245428160
9.38542368418670 6.92101678280009 1.26098453649729
6.60663137198390 9.52640106994256 4.26221322172661
7.34998894048135 7.35232756548520 2.85708807329369
6.12175942806544 5.25573013075242 0.278059436895125
8.51323029311751 0.255264886193358 3.831013282967381E-002
9.51574026395425 9.86689191984831 8.74298113358569
7.01156926387217 7.57483103449022 11.9157747060671
9.27487837139027 7.28826724712586 7.74199225036939
6.67744493623177 10.0340067032674 11.0427091123942
7.37835676073244 8.15295658267346 9.22054431364451
6.16625471647930 5.30993449264214 6.92730212203801
9.08558498637215 0.524090029554286 6.40900265110670
4.89386037166030 2.50465351367332 4.11114801929159
4.98173611074389 2.91917647059449 10.5950429375211
4.73041127713961 7.24351583432503 3.81094384128524
4.97515896989058 7.73832634890652 10.4280569108330
10.0094541420292 2.64451789198348 4.08785777859527
10.0211832973064 3.24889341938007 10.8543313724157
9.91915658369618 7.62537699418502 3.94680850427754
9.91050606199944 7.59267889636445 10.3987062159065
9.85466677020937 1.44433097430937 4.12628983666438
4.60473683880205 3.33284217788733 4.91275411841151
9.92929990906693 2.20691562349619 11.1751048802801
4.38845463330959 3.34208236734681 11.5359010905272
9.85129814341261 6.63616352776025 4.17521980347569
4.14832928994482 7.87437419735214 4.64155973398317
-1.608672680989349E-002 6.52232658763412 10.1883842519901
4.43648381173622 8.12262948185019 11.2997090139662
4.43920871869522 1.51172787568626 4.49323706468530
9.59783657227013 3.10172265620484 4.96174749886085
4.90391152581443 1.75727848089900 10.5719493715219
9.47303282843353 3.88954660098271 11.6396775659859
4.52269547765886 6.16759281994084 4.03696501786455
9.51460657368784 8.08335195238421 4.87953760200072
5.02536829783090 6.68048748316085 10.4484838956664
9.33209499509378 7.53360956415621 11.4342909800450
==================================================
Total energy (eV)
--------------------------------------------------
-810.159887588303
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.267553648417416 -2.24380970123188 1.26354872097911
0.194993943972025 -1.48433516863843 -1.25161554569477
-0.176183575660294 1.56125129333053 -1.54901293068355
6.327432082746162E-002 1.72421763234622 0.698567645765490
3.753744330446170E-002 1.37976286131174 0.406928547276561
-0.363556477805134 1.35438455193405 2.01958432920397
-0.490427438239042 0.179982790762602 -1.57488980894156
0.547256095767317 3.596156154616085E-002 0.530912059901267
0.641311311085007 1.37590983768924 -2.01731709128700
-1.09406714109080 2.28800306819678 1.55683925499621
0.384735347915596 0.219193931211715 -0.426204553797503
3.05273608336220 2.94080082384570 -1.49981173444275
-1.30407190734607 -0.862170012388316 0.583802437175967
-1.43942443082445 -0.365052627182114 0.945361551345788
0.903468616318388 -0.404865241057309 0.781219516874004
2.71203164631330 1.43947643650710 1.446214273386560E-002
-0.619381058241550 -3.11119332985591 -0.313123133662545
0.341824463279251 1.64732569963857 -0.623184473370538
0.953046285232958 1.17984562467739 -1.06542422337665
3.029154259544527E-002 -1.69456716987901 -1.74616797332971
-2.41081386618773 -0.376829413331600 2.15880271900039
-0.967180119375548 -3.78197971004760 1.23840635052697
1.29053847751839 -0.656902333341147 -2.05996336659913
-2.73025933115949 -2.04261946329779 0.557880050061464
5.902744707783217E-002 -1.51968981962416 0.717062016174275
0.555341200573888 2.46251999352831 1.55448718123052
-0.249824570780749 0.807556863714940 1.27396019321257
-0.340757648304266 -0.475570706673303 -0.536016768849571
-1.21187098743846 -1.14169617777212 -1.34316509706430
-1.28647383510390 -1.26569966931022 0.595239957084049
0.631944468122359 3.81307561104170 1.67500046786170
0.609553911508368 -0.873215322096658 0.518778152606528
0.525656584351616 -1.97161928246989 0.816959629661396
0.221708124993128 -0.510921548547223 1.19912720578449
-0.247856393788931 3.12060646135436 0.606177612614389
-1.72362136536064 -1.85581539436416 -1.56853380888356
1.45379490765310 -1.35505609943347 4.751588709711599E-002
-7.468543582427807E-002 -0.200610398061455 0.168253072682052
0.183069945140464 0.828080879277687 0.242330323921047
1.17571833969877 -0.180896977272523 -5.392983558160467E-002
-0.833057857359047 0.499488765242014 -1.49187188148621
-0.342860113311962 1.13198225804389 0.279055300402490
0.207415087328551 -0.102648791616221 -0.952080549156430
-0.970199587011966 1.05326837689335 0.953992066545262
3.83879948685153 0.135278180375954 -2.30708376694221
3.50049716461294 6.422506217146687E-002 0.913130671049341
-0.437596445516367 -0.734357733794332 -0.698623873149831
0.292411466066097 -1.38697843750311 0.915446776259312
1.486835121022866E-002 -0.543642566051097 0.300239459471803
-1.42896381182890 -0.759097009362257 0.556561146054855
-1.07190245054653 -0.546906245541966 0.648774256496628
0.359970405414176 0.579734169369916 -9.526505364605500E-002
0.441441614563400 -1.05561964351036 6.259880985028290E-002
-0.383278417583692 -0.263609393981487 -0.236900609546714
0.159579392015162 -1.04683630127207 -1.00988239546506
0.366046659253554 -0.765997552689215 -0.451795485544061
0.107198841732271 -2.10265892149736 -1.06115020752158
-2.34108031904508 -0.172684377525334 1.38489214430469
0.249714844272721 -3.445884095895265E-002 -7.413020060767272E-003
0.224648649898327 -0.586722267129479 0.690947204865052
0.675551820067928 -0.205124284122598 -0.122219674660787
-1.35815545159194 -0.274483426753272 -0.716953592816533
-4.422096283853949E-002 1.88229659031861 1.19606006863681
-0.239357679778966 -2.33155076147600 -1.60941722989632
-3.68049669235745 -0.206558343316529 1.69924171909768
0.919296958825103 0.144973106864920 -1.68745472042476
1.17780860144797 -0.200627828243745 0.130459392094989
0.266160977478498 -0.728253789024053 3.681279473876933E-002
-0.328060836402166 5.49458440204474 -2.89384328303249
-0.639248016936250 2.24395426951820 0.974108112859107
0.517271940486246 0.942354456351358 0.721534824889335
8.234880016208743E-002 0.433948143605280 1.08535253918746
0.447486891578370 -0.962643044908619 -0.177093377862449
0.165962064873132 0.228329714529041 0.338787043877475
-7.147304895057378E-002 -0.309862540220546 2.944991865072350E-002
8.573367042174576E-002 9.526928273377160E-002 -0.674931834468079
0.345411069535379 1.42303289502649 -1.02812746689861
0.268931035312231 -0.566551168169483 0.942181109418847
0.938219954564181 1.05467854524685 -0.641269699866121
-1.97922512428026 -0.992379728204585 1.14523055681874
2.75601636365041 -0.297732964230121 0.262703107221262
-1.58079738746877 -2.62245653258230 -0.924785500245801
1.26724552999540 1.49522997606945 -0.997528313751298
0.933070730141687 -0.492485281218953 -2.35641841000819
-0.280601481519037 -0.309686721316821 -0.392074743731001
-0.244793716612379 0.475182106324539 0.297543105777233
-1.91112968857529 -0.317636844130276 1.31507082392334
-0.813409726544786 -0.884443889976789 0.334738026175087
-0.251027820657539 1.74181427817112 1.56422532157629
0.843214174869669 -5.925180433778859E-002 2.82856281538912
-0.822204776100052 1.91229268073240 2.12890280132021
-2.57788188929510 1.54593513139751 -1.23741614695633
0.533501884077665 -2.24620171111412 -1.24813541970637
0.375321029866675 0.276374273892320 0.812529755667740
-2.38420323595273 2.57073679889014 -0.324269190910308
-1.79925005716116 4.22034567482079 2.84286681182584
0.673649277474406 2.57338429914936 7.999427527988026E-002
-0.162366498412514 -1.46164172049244 -1.05164234482927
-0.195059673920778 -0.316423575669212 7.102137533881295E-002
1.24660630499183 -0.994880244264063 -1.59033205775715
-0.223673392541433 -3.42978897136056 0.464625075353550
0.899703000592624 -1.24472415460091 -1.09628486188736
1.03850283073868 -5.03778543617103 -0.929698532908412
-0.304616513003467 -0.239928280603388 0.291642521076884
1.50998419326420 1.29371147459093 -0.494596000436596
-0.747358726202777 0.263945571966949 0.652785895230159
0.247338699824625 1.65924235239269 0.415289887166455
1.18349056162618 -0.655919753682550 -0.856408320604507
0.383113080470313 0.749716087236198 -0.205516756033615
-0.205220761610328 0.185363366718468 -0.508484952989869
0.210742408984657 -1.31629889079623 0.266427020945698
1.35055022946156 0.442383846790045 -2.11390196508443
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.77621476932977 -5.04457388426066 -8.84275203376725
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.70033813962961 8.14349135892961 5.66909335577553
**************************************************
Configuration num. 235
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.106686573891650E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2262826211891 0.178298557665984 -2.016527164524351E-002
-0.471179478246705 9.69159232892832 -0.396084122527423
0.330584164224885 0.538254029271389 13.2548613179771
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.54773600190796 0.524853847283368 1.04823797488419
2.37443827184829 0.818576333367299 5.94404919368353
3.82076066732554 3.08534307427345 2.48232117471554
1.53493280093060 3.12094277324498 4.09393677254254
4.84137731295314 0.843105848285959 7.54338948209729
2.36158894635410 1.04082311705174 12.4717650351306
3.98249335529660 3.25495212042423 9.16537263751594
1.61365981785914 3.38637121158169 10.9295498699678
4.53871311624647 5.38223505426515 0.788238710182207
2.00331869026928 5.57695049464930 5.77942851219397
3.80620055741726 7.82627338239290 2.22960521228678
1.42716451432799 7.97674538701437 3.96869751609213
4.55662750896608 5.70396283940560 7.34059638267225
2.32038811687439 5.83076817507876 12.3986428183986
3.98279331519789 8.14398794224544 8.90860375429027
1.43462126156536 8.17863434703257 10.5668929079414
9.83161683669031 0.586177851053322 0.996404142374328
7.43854801359598 0.787483304192452 5.91713889234899
9.09934892182705 3.07265766002006 2.48249395681235
6.66166460435046 3.11346491159477 4.12855136588339
9.93715425160656 1.02832769463951 7.65886390646213
7.49209769290245 1.13562398689072 12.7391050717338
9.18154949712082 3.38995190358344 9.28962082543387
6.71315266613622 3.40476621750957 10.7742763799310
9.55411098715212 5.49902907908661 0.682675996836180
7.19995165464342 5.58328935118746 5.77841926094178
8.86532523105748 7.96163083774791 2.48161346868209
6.51721204215380 7.88805344658835 4.08332054458700
9.63473243888260 5.82896410489547 7.41977722979290
7.35173496908697 5.94632199970613 12.2537365259956
8.96626903414384 8.39760550196426 9.04160649182212
6.54037203001463 8.42897902079039 10.6771286975574
4.20751696528480 4.67042594344844 2.25360026871774
2.33820512497155 2.32231699329626 5.31627482939261
4.06649661253130 2.07295690661344 1.28809455974689
1.72879100654837 4.70009383479832 4.32934612679958
2.22456376376020 2.96321969717747 2.63698949439083
0.607207324888039 9.71802256659014 3.259496319904174E-002
3.91308296023034 5.43311512333037 12.8085712402262
4.17896032640794 4.85833849023820 8.70777017869588
2.30686559181387 2.57310913092574 12.1779523672722
4.54161780186037 2.40481792902261 7.90125947062929
2.06617642169619 4.85398324096578 11.0368744843051
2.40992515636797 2.83962578979322 9.50058117072793
1.36524400074047 0.646853943342243 7.29843238822814
3.58902312046362 5.23499558803981 6.16585996119865
3.87713342220268 9.40721787393236 2.03970761209869
1.91163024401107 7.07527868670530 5.25999700906278
4.18335049286286 7.04625238248371 0.872086247679419
1.58811349583733 9.53376106935569 4.32187555614074
2.22299540466703 7.61819800341387 2.59683798961021
0.892995328085060 4.99248485718300 0.242271506192436
3.89019518022985 0.712225856652452 13.0129082956304
4.20087946147570 9.75394025148186 8.58752322736196
2.27162802276597 7.45804836285885 11.8875594607056
4.40695189675366 7.33394879114107 7.55719690593415
1.47271802549498 9.80765774190175 10.7432899704793
2.36319439636915 7.91112058298324 9.27686390042282
1.00127881894205 5.35653082970426 6.97220392303237
3.90414454309413 0.433605040370270 6.30668417471049
9.00920760610501 4.62796307389075 1.86721337205376
7.39917542138361 2.30133021284975 5.36664955902120
9.73110529879214 2.26200067753541 1.24522058288004
6.84512401764711 4.66972417828030 4.47749488096151
7.45354407161238 2.85450053695718 2.81262866322551
6.08881892928607 0.315567036124089 0.689312586661966
9.02334977116925 5.66273518578482 12.5860986251494
9.42947795798155 5.03867262018949 8.86123569344442
7.20686708894943 2.83080103010175 12.2439762424630
9.70819138586610 2.47743810649958 8.15115366516219
7.05740064210608 4.98205018674042 11.0458920871630
7.60219937002900 2.98991849958392 9.49170639658340
6.43672032476068 0.646901822624066 7.08254350608922
8.67857396420704 5.19055358117252 6.31499881573127
8.93901807617576 9.62035806980110 2.03215839234948
7.16169693505674 7.19369387534044 5.39347739113792
9.39176750146867 6.97481647743017 1.23587909584461
6.58715176645257 9.49897969181494 4.22356295867895
7.36605495096393 7.46797804430202 2.77735667788457
6.07349747209754 5.18241315672894 0.407592194831235
8.91534353292701 0.799090663078750 13.2248653816073
9.30805796669588 9.86822275027517 8.62883574572103
7.14660755135521 7.46490979372986 11.8512001645030
9.32143797129480 7.45871675707329 7.70331598500077
6.58711098441147 10.0135465109884 11.0117952984568
7.37730567382519 8.23131706619004 9.28471755862260
6.12414415302781 5.42617297353447 6.95389972691104
8.95727500750638 0.465735857237007 6.43662921658506
4.92002865117419 2.66813527147062 4.04233959360337
5.04764054901468 2.93083635838041 10.6199558294274
4.68296615993074 7.39600454641157 3.81015881594901
4.84361723538521 7.85070127584524 10.4624190074468
9.99369245252449 2.66227231418731 4.00703789115555
10.1202432760350 3.19032476814928 10.8777270033965
9.92822021915337 7.66974566470810 3.94915403255029
10.0457012841844 7.47289090539823 10.3417143496280
10.0612452891945 1.53182394535980 4.16232699827753
4.26998401597637 2.65834447481828 4.97733681101458
9.90116974151450 2.29431318930632 11.2670724981733
4.66279179608518 3.28968471055986 11.5583014915719
9.97327782459765 6.61626241871228 4.18712235769778
3.96000986708769 7.89216727634085 4.67930978953341
6.056426477810765E-002 6.40220111324689 10.0650581730008
4.16774442171446 8.27048448256295 11.2180121156288
5.07918388754907 1.55857652866900 3.85786127601824
9.45761719106188 3.03712950038914 4.85727043795001
5.33654731521974 1.76350637571928 10.5446687250413
9.62708297316669 4.00063644036592 11.5350413130621
4.62568786196706 6.24406953583951 3.81481133351918
9.59587280395250 8.05970055565928 4.98565335517427
4.71555936852767 6.80704232006676 10.5587281833114
9.61849583126803 7.40594101821296 11.4551765590367
==================================================
Total energy (eV)
--------------------------------------------------
-810.509716191063
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.72796784051722 0.995671958586551 -1.01482282251323
-1.27629898634368 0.450701001661216 1.25498498007662
1.95135211553722 0.456844670605077 2.43688706830106
-1.11772133530169 -0.907477019571065 0.505184094788118
1.75298726063581 0.516766488684135 1.35272486178415
1.87060748513961 -2.70966532391209 -4.939094055286125E-002
-0.311657775216083 0.945646892888366 0.304519546338080
1.45636973321451 -3.49134572977494 -2.37428847461306
-0.987149707546479 1.44781127614451 0.417034671502358
2.03206967106369 -1.00149957472813 -2.70307009233434
-0.146198024084115 -0.623911833430051 1.96728149356576
0.169620259431688 -1.22386177659183 -1.989108845587286E-002
0.872135949197986 -0.354814271407209 1.34042679468153
1.82913993879722 1.38156492326482 -2.50771922621189
-1.50099812809715 1.16167086947053 0.446590637851781
1.02703902277878 -1.09023428337722 0.938613868490966
-0.384349541236366 1.94130360804840 0.444831177989178
1.28820766020634 6.232267627773136E-002 -2.75329768005248
-2.07150458763584 1.22782030798802 -0.251955102206380
-1.34205519897631 -0.170642438062140 2.00524493541688
2.37319469565201 -2.82493345657812 -1.58923813328526
-3.87363138607564 3.99074415650240 -1.09094908920714
-0.126277529287959 3.24088335592397 1.84385307405120
1.12661389574845 0.620669519425429 1.25835679507011
0.810999080916220 -0.523321395879360 -1.38465836753392
-0.559449176188420 0.614333166325570 -0.797361835920807
1.30065220397503 0.176452239863659 -0.837831525258430
-2.85009993765645 -0.222529830651623 -0.329890029219999
1.31930580348739 1.09905307232825 2.16002432493463
1.33721026971140 -0.783438033906804 2.86614830443659
0.885305832823714 -4.12395486631668 -6.151527394817521E-002
-0.777545000804075 -1.16756455101190 -0.729601920433422
0.166142819984385 0.520424705020744 -2.01529854103825
-0.693312864078292 0.185356058132283 0.153249657551780
1.42804476299518 -0.580970130348754 -1.03292972449897
-0.248468358425901 1.45903668271683 2.54179879995606
-0.728689262226489 -0.626830163885309 0.257477742292510
-1.93430193186615 -7.629147807719158E-002 1.08742742831034
-1.62917940784932 8.282471483603149E-002 5.410901323495890E-002
-2.765615301348023E-002 8.172361661885560E-002 -0.283945992737336
-0.419827524166032 1.51534552740248 -0.245137334104925
9.337490158670891E-002 -0.386336316920525 -0.711234157699430
0.738101312025222 4.45193996418301 1.71724081721870
-2.169870222129244E-002 0.787534772127734 0.749431584776837
-0.634740595936995 0.341607439955561 -1.77656564749220
-1.76875483728071 -0.162490312607014 -0.885915224922905
0.158981736340233 1.59949126348923 -0.916304749378349
0.592060754906851 1.47622816885970 7.635865429941742E-002
0.623279205571991 -1.62274842880885 3.664110092692739E-002
-0.436163639542680 0.185381240145908 -0.459835896074081
-0.815959214316474 -0.483362003165007 7.933238952317204E-002
-1.04343091732933 -2.199241721007410E-002 1.22045211335384
0.248847690469517 -0.697225324931577 0.187829326168932
-0.154422935838106 -0.172153163681687 -1.26973522867937
-0.901270776460809 -1.37393397982582 2.908122297409383E-002
-0.132552651951310 -0.660485825540544 0.357531578135516
6.604987772608914E-002 0.796878121287164 1.44915243888638
1.06430647164490 -0.350658871332817 -1.49756234307606
-2.08043529112000 -0.158425669135106 1.30254013022732
5.977060905876317E-002 -0.418619447293450 0.370841801075392
0.436354383336798 -2.13666956653550 2.28141816699767
-0.103318024464301 0.332424648516277 5.709360381287371E-004
0.275214297865427 -2.35672990593403 -0.946173657628394
0.462518399207830 1.98886783469605 0.953660066623311
2.26020646430139 -0.984526259192279 -2.80049972756616
1.13599710763891 -4.725038098262099E-003 -0.613210671890452
-2.02678917190902 0.876410227796958 0.294095870173684
-0.336430746545790 -1.53767714179493 -0.552304948621229
1.22364415163246 -3.34566744336788 0.922893693258555
0.388908528735987 1.05418229526716 -2.25155344831460
-0.801827392206177 0.248940515070999 -1.08204747964882
0.716087794290205 -6.372854152437299E-002 -0.603477814088772
-3.08733693975215 -0.459569668080663 2.52619406930112
-0.226598863570225 -0.152741012276425 -0.782248983182400
0.494959233464826 -2.14151087611180 -7.057662117627259E-002
0.349702228399869 -0.895396538612868 0.355020084115010
-9.248787440070672E-002 2.66052876428609 0.271786475855477
0.619877763151911 1.03210287843163 1.18976659601906
-0.355292080696852 -3.774381809649173E-002 -0.810489479759750
1.83251343980816 -0.246018170438252 -1.71649541242428
2.99275439715050 -0.648000360953383 0.375274015191271
0.223856191866154 1.24679238575187 0.184013845524528
0.506606912921811 1.54366800070134 6.205404761402184E-002
0.418044290734393 -1.64531551567955 -0.728410713602008
0.462776135266860 -0.107340926208290 0.311552375602837
-0.371291944786709 6.091202651492479E-002 0.472387413492679
-0.777168509393008 -0.445742413073404 0.655999099133815
0.968503833287768 0.524462218101296 0.953694750250117
-1.87387787754867 -1.79735014336405 -0.867340409159557
-0.342416411327549 -2.30289718482803 -1.41295643936712
-0.192432785225476 -0.207142368600344 1.33250598223955
-0.160139381534890 0.901558880981652 -0.320546050508427
1.77210330670301 -0.551036061978803 0.148949485076273
-1.63120490400648 4.44933476010602 -1.30061736808187
-1.21202125823930 0.860836308755301 1.09933930033478
-2.09352508910606 7.36047732080372 3.84527491861281
-0.214273992704515 1.18446009063782 -0.491977380445923
1.21736354456276 0.512927759912477 -0.972543346255654
-0.791149627406825 -3.61166839105249 1.59961940370233
-0.681822379326034 -0.447417448494160 0.734859667385459
-0.170785904943820 -0.857848296464713 -0.469793988728031
2.06009507451126 -1.38596287379611 -1.86521545728121
1.07521871151884 -5.27425021201706 -1.80970615166042
0.218847387010131 0.187199321624741 0.167373976177681
-0.333985421196479 0.441031945951809 0.236721634974235
-0.328005774100714 0.389356262697116 0.706611292393940
-1.28183560292406 1.97600872891057 0.672740921808861
0.580937370732274 -1.03897141991034 -0.518214938436859
-7.200072303850359E-002 1.42618995675517 0.514059670013741
-2.228722545440553E-002 2.346097566666126E-002 -1.56452899816620
0.302864578968543 -1.71248675153893 0.485452766873287
0.647245387092946 0.275110449752980 -2.44822527895422
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.07621594678279 18.2897916888529 5.52312102316868
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.8672935588424 13.9716101916316 -6.56974718486643
**************************************************
Configuration num. 236
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.106686573891650E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2092335948550 0.188793603797096 -2.609068979115281E-002
-0.472094321038822 9.71104452157998 -0.395730214434488
0.330369097791440 0.537903860125711 13.2462381712630
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.41661283267366 0.532468114721086 1.04257651954076
2.37188871517368 0.872463857104648 5.88846404890979
3.84654772498379 3.07278627035533 2.50276384975998
1.53110429826390 3.11924727852569 4.10178291429543
4.89965515480130 0.957199918542872 7.46431270564617
2.38544764419140 0.945842149565209 12.6062496580817
4.01094998914584 3.32126068267584 9.13251616130498
1.73336818074694 3.30239100758397 10.7960113247008
4.53773048497616 5.50906722408156 0.681478500012967
2.04446258236114 5.56094401751325 5.76584101804903
3.77539337152354 7.79794513497049 2.31894292111865
1.50771918318500 7.97477187762242 3.91419537816504
4.55129352279950 5.72320168839565 7.40352723493921
2.38862747203933 5.81014830177226 12.3320942803772
3.85418717281112 8.18940144362467 8.90032611492104
1.58467767812726 8.08867527674815 10.5946457374933
9.72041190718201 0.647849336575644 0.996427024967272
7.49114500587402 0.800514860575276 5.97635046017020
9.10410612812811 3.12384414443766 2.44960447339704
6.61241876689179 3.11218928457614 4.04692515152712
10.1070245514926 0.968556796152028 7.65133292661026
7.39035576145188 1.15003167059257 12.7292274988951
9.22799307323978 3.45456307261865 9.38041023510859
6.66401615882755 3.37778493985504 10.8496859322137
9.53880968685171 5.55616805520104 0.651363976369767
7.16110871234604 5.57076389147539 5.81933852563577
8.90141106288829 7.99275428633360 2.42128972800053
6.39219047453077 7.89430521708324 4.09019675006561
9.67864329713878 5.79563078104077 7.50815889507067
7.37579054066331 5.91514026319240 12.2942757558893
8.97943658942500 8.28276189645701 8.99361073924058
6.57372848319302 8.35000434017560 10.6808591342669
4.23490547053067 4.51299758319467 1.95568683061156
2.24080501497907 2.31648657593772 5.26758325688081
4.20917351985674 2.13722055465793 1.26259967142888
1.52647532939462 4.74774250892284 4.44634772753122
2.24514489234387 2.80000150987488 2.71469926714070
0.574217428608632 9.72044564875572 8.890861971369163E-002
3.82418688756046 5.42374003512398 12.8654769881939
4.32816250553525 4.87128849593577 8.78806608051038
2.22866723920226 2.63420540139178 12.2055592873980
4.49171662217910 2.54417139729312 7.79568121350665
2.13283782197022 5.00512053563565 10.9450404817301
2.37972981388547 2.93593966760432 9.42286315650194
1.41052818944640 0.619119562366132 7.13298092059497
3.61093725409318 5.18723169468390 6.11291999982827
3.76079689841522 9.35967267238129 1.98188046530215
2.05066129337073 7.08733955625508 5.24850260653199
4.16747075168498 7.04914944681113 0.829756333267824
1.35026524066692 9.65033718054587 4.23644362547554
2.19192538589986 7.48604309051173 2.44962621673038
0.874283582908095 5.02860381310615 0.235408540547375
3.85990724568391 0.617692070893881 13.0496649943370
4.14240540764164 9.64736354007265 8.35076752113253
2.23147264757678 7.32867747687823 11.7971793376090
4.38619030688332 7.29614698558601 7.62605868182600
1.59614164673471 9.69518378999784 10.9378915993649
2.31644862278855 7.82614466737428 9.16479290036364
0.996897835768725 5.37447073080184 6.94233338400425
3.87019526466396 0.339778094002468 6.16337773402120
9.07338684732490 4.64797390981513 1.89526923405436
7.25341558419645 2.28489302331647 5.31627268546935
9.71681211681254 2.24609154293573 1.31500998836582
6.83966585194656 4.71623122246773 4.43307759443354
7.46309987908354 2.67508032122819 2.68332666946716
5.88036405160014 0.369836760545556 0.546823947674996
8.93990600265770 5.75163568841551 12.6272728226670
9.49638746672835 4.97984961748714 8.84474165294610
7.22536481176686 2.66211897532345 12.1295926723127
9.77599233320873 2.54981706487794 8.03388018040476
7.05880796075729 5.01104703827315 11.0228529361287
7.54103307533161 3.15851020616017 9.44716285890125
6.42808410613890 0.557626299781102 7.15798536346152
8.66624385165224 5.24392389085549 6.33001462922237
8.97978209408363 9.56525696054476 2.08560741979704
7.14680655458078 7.08304542187254 5.33449275198966
9.42666869688831 7.15430298243776 1.05746436610675
6.62987971045930 9.51471554500718 4.34850358216700
7.24609145673500 7.56752283206362 2.67483576130576
6.05926894997193 5.10487122294231 0.309862532944770
8.99911867479066 0.831702557644601 12.9950676085675
9.24534128807785 9.77096767609672 8.54726773079261
7.19885713691174 7.52214035924159 11.9826814372066
9.26094087753400 7.31533656878306 7.71811971302229
6.43890319883848 9.99414993621357 11.0110961972509
7.41215836944771 8.19801788496395 9.30980109908949
6.02951758557827 5.33354595397686 6.88575674450466
8.99692559985706 0.536075923237408 6.50708032695167
4.90887073563833 2.57698245656203 3.87405326877092
4.93616710614175 2.85070862374626 10.6379292427842
4.67321913259906 7.40755888749633 3.76832268655031
4.80826615947060 7.74944133277856 10.5280446487154
9.98677053557045 2.73887357841863 4.00648603422437
10.1378819188321 3.32505107814223 10.9525328967183
-0.240553368046130 7.59137430762918 3.87375308817916
10.0762243852517 7.74344311309676 10.3340056616326
6.720009217471222E-002 1.57588250380365 4.06589003082487
4.54562582016044 3.02185598422637 4.70279678120063
10.1412175040411 2.21427546504122 11.2659233663714
4.37563177436667 3.17060158415109 11.6686834909413
-0.173641821902056 6.51936892428840 4.21528165396145
4.09845849127607 7.95129365973136 4.48203621038485
9.785314709039426E-003 6.38936213867933 9.99292355889714
4.42171040539035 8.34404081861410 11.4560146816711
4.87478276234118 1.42839000186475 3.85435831357993
9.48256036054144 2.94586852838042 4.98161554734908
5.02503233717007 1.80630273021224 10.4567233005338
9.82090450560598 3.99549873688682 11.8538009563116
4.48890376156896 6.37834437222069 4.07352306473124
9.40226624514122 8.06363681732675 4.71462769193836
4.61471083231618 6.56957254200375 10.7733920935769
9.57441226790617 7.85776353542814 11.2953296354493
==================================================
Total energy (eV)
--------------------------------------------------
-810.212849723826
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.394389780555238 1.69344923530546 0.897884459195699
-0.231504248592567 -2.18275777564255 -1.92279968544486
0.555909188221291 -0.118720647419140 -0.721226012952683
-2.96574614606584 1.94842403533952 0.230631613878915
-1.84232666157758 -1.78164999363705 -0.111231804741030
-0.588142697029895 2.05014549547223 -2.66656312762735
-0.640514853920584 0.407057312878368 1.01257322834474
-1.22046844929770 3.62119006030797 2.88833901522568
0.116857486738452 -2.56193682327988 0.863008287410519
0.515855772187693 0.271443845450116 -1.36837386894333
-0.152167000795575 -0.745290482263560 -3.44615320996563
-1.58762228869536 0.648668909514554 0.926574956296125
-3.451709908812300E-002 -1.52279251063129 -0.885383010353884
-2.57039335254193 -0.108900633787963 -0.308181331112650
1.90802388148596 -1.20992121712346 1.18724036980418
-2.13798936589540 1.35104770746527 -1.34580688979560
1.09940623017621 -1.22446365163167 0.797065691415275
0.311930153342295 0.742606517983409 -1.58874569260824
-2.88945957558375 0.732017754638956 2.56787894491751
1.59918567640755 -1.868235398583853E-002 -0.694130062275590
-1.80047839281733 1.08610276109607 0.433509717814635
-0.496230681289977 -8.013669192078143E-002 -1.85422526124463
-1.49679242307062 -0.744723743809904 -1.70875924110008
0.530682099447369 1.94346567498916 -2.56717665847554
1.41459334592220 1.11912163008355 0.360047646941718
1.21469281533117 -1.10578587887590 -1.66001749843796
-1.53603561924982 -1.97271371700617 -0.730574745843786
2.38788503641271 7.683576644509676E-002 -1.07658310629903
0.249675217276078 -0.721825085895001 -2.55062534301173
-0.282414158811164 1.57390074935777 0.261288645509174
1.06147963957016 -0.972987501399885 0.249403252003481
-1.66951682823988 6.347202016309574E-002 0.728648400276834
1.410620657985751E-002 2.51578321725017 0.602322652098289
1.05790147477932 1.03102500384160 1.66025729373890
4.062081784465076E-002 -1.97161579681676 -1.08708598821293
0.800036071422458 -1.07182627086992 -3.706495207737382E-002
0.640404103345600 0.363412630386110 -0.628162086808675
-3.16850057717561 0.342597133122882 2.39986215025123
0.694165608321210 -0.130376777951459 -0.583192345621643
-0.678661969483532 0.894572013122975 -0.567538330820390
0.921844307840733 -2.82978328808614 0.378904019501611
0.633338407474862 -2.51712951486925 -1.05374313199409
-0.481150747926051 -2.54318814378744 6.798355681791572E-003
2.23748686445550 -0.646021203780538 -2.51442934719833
-0.687894294622722 -5.706294413084011E-002 1.27083555627288
-0.441279011420902 0.206779156912921 1.27139113764276
0.337936105047104 1.56636341711279 8.812687365600270E-002
0.196400757723926 2.13331520834672 -1.06384279732902
0.307410595961537 1.13040817960990 1.87503768541489
1.55563283557863 -1.65162757948377 -0.134970105892910
-1.02519917592182 0.152761725979600 2.20309177406140
0.455570511830886 3.524562558843719E-002 -0.360266460166757
0.473398759283562 -0.611006696166415 -0.167083229374300
-0.277874190531264 2.84515385714131 -0.437026194056637
1.13916626273873 -0.234998211180899 2.13034343106461
-0.111982863004399 -0.259162170601116 9.285122468879410E-002
0.269830832413858 0.639252258201849 -0.494370398021742
-0.494198315211295 9.076929385087742E-002 -0.374685012057151
-0.891387160751057 5.929732672213987E-002 1.50939477953754
2.17219123215947 1.58155437376563 2.31243171103451
0.303265936474526 0.153422166099580 0.607780402095616
0.244833245536583 -0.299655614982353 0.960269698645609
0.842743273391576 -2.22648100861640 -2.49311706247240
-0.185669616472531 -0.880644597463331 0.176904875534157
1.06305803691423 0.921989442040413 0.192493916705989
3.73677946581592 -0.598702818198000 -2.053917063467030E-002
0.102420551071068 -0.453031364715011 9.158738002569332E-002
-0.137415902655004 -0.498041445790376 1.17155131929070
1.29252721505000 -0.660662574129907 2.26134340367463
0.117250258844612 -0.295214371453223 1.31398362130847
-1.14608217660990 -0.907026551006564 -0.183502297751767
1.43033855300771 -0.458564748013424 0.399684250166424
-0.407079271569618 0.682707304973610 0.448862774254906
3.898744031175221E-002 -0.350130477265386 0.299745429966892
9.780479093836678E-002 2.07650991255070 -2.83518770694908
-0.857347821196069 2.22744773245961 -0.887435959996836
-0.493235139747553 -0.278152237757168 0.580787991562505
-0.256733637037295 -1.03808352873587 0.178262415848396
1.25485510743848 0.542251350399763 0.543541039591470
0.212821116116058 9.881465742676115E-002 -0.154353997557289
-0.633360325980012 0.278547497684562 1.48251155081800
1.16325106267817 2.29135499761069 -0.805910557824041
6.992554601034629E-003 0.580737293963316 -0.937516467655525
0.296192026310999 0.638494799746526 -0.404868660757682
0.994668423608264 -1.46011034062942 0.250978829178048
-0.784407258817309 -0.446786201305616 0.304655124788696
-0.468933257074047 -0.293333179184112 1.31679160057928
0.357025724270096 0.184882826053673 -0.247818803021257
0.660752812533130 -2.20756559919252 -2.41926737092793
-1.08835863576715 2.19170403681059 1.61167383816217
1.00109858205020 -0.612858903411504 0.972696451905148
-0.673495458769724 -0.703938837654529 0.622841819218085
-6.782331833185503E-003 3.43585647608025 0.606951043764858
-0.396553227741664 -1.39852114654526 0.799321256041501
-0.607079915262189 -2.81076712512451 0.420731862242103
0.140154554184433 -2.43290577474324 -0.849910160809452
7.698273426688509E-002 -3.68971641877924 -0.264165445081782
-1.73943148703273 0.926441244359405 3.53046368292594
-0.546539789907181 1.28711842671419 -0.196982692805021
1.13800411432429 -1.07109456590598 -2.32414295104798
-0.344160444715214 3.312762154417571E-002 -1.01239408453191
-0.616823706339546 0.812433204879611 1.19711453506906
-0.498998551719757 2.37350657303384 1.66419551297560
0.101857181774418 -0.945410822553256 -1.47851005080622
2.917660783535381E-003 1.43914036894157 0.561833514641929
0.229604625782944 0.229683779474013 -0.737231349979747
-3.494557989870801E-002 -1.59964344909685 0.667347614345643
0.319156647482151 -1.16882031174853 -1.67342556705917
0.167515295706453 -0.446720790293860 -0.123262988419138
-0.137874723614122 1.21247794273252 0.775542970379970
0.663285956359044 2.74743564241760 -0.736563797205675
-0.124476028785965 -0.464912894645000 0.265610257508778
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
22.7080087695994 0.969479874991690 19.4132858624052
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.80962376621387 4.714933191382470E-002 -4.03980233108891
**************************************************
Configuration num. 237
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
6.106686573891650E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2123237068979 0.173827580275243 -1.364202508751669E-002
-0.473333554471469 9.73326390259711 -0.402555101905863
0.329870523114316 0.537092085522151 13.2262476849751
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.40565672293068 0.517129680251252 1.09069516362214
2.33844922312335 0.759035680952744 5.86512689514979
3.88556648139452 3.02061139820015 2.42473243503110
1.46189179714477 3.13303134199086 4.13201330913882
4.79804665663906 0.839527622267378 7.50124226435012
2.45664928515569 0.846021415003893 12.6083140826756
4.02581939643341 3.31292818677872 9.12978580671679
1.70647856756759 3.32815815102500 10.8117892326882
4.61483359806226 5.43676102883036 0.619146481784373
2.05063774640496 5.62295648308886 5.70080735849433
3.70102211730067 7.71754636868164 2.18895238746236
1.44211598326345 7.90108292308429 4.00266666067467
4.58222450832268 5.65460771507531 7.38622854322617
2.27208868216021 5.82571509972262 12.3008236978353
3.89156760782416 8.18098586102453 8.89279049373921
1.52347625616283 8.15540838245956 10.5348811299194
9.75522482193521 0.711892252449564 0.990947211608925
7.48658933287109 0.831672061370483 6.03510207512620
9.12052814536361 3.14717329008319 2.58251421222767
6.65245922234220 3.05099867762938 3.99436523441638
10.0614474359903 1.00737779111104 7.64234066072628
7.39248734705758 1.08380790886940 12.6920852134132
9.07531992631042 3.46858929783142 9.23430154761820
6.69572441131228 3.26437537977945 10.7809768381668
9.62347829805971 5.57701928992801 0.722350854648314
7.17084060757278 5.59651633103854 5.68703496935386
8.88205759543457 7.92076347926148 2.33317252004010
6.44395521303947 7.85721648234529 3.99030469234635
9.73883980104218 5.71492936970521 7.36247772140593
7.44273851076298 5.97265432786257 12.2188592708823
9.04259077984557 8.16277153621766 8.88534901676072
6.51455500987309 8.33156460831378 10.6818984588868
4.25788977594828 4.59715214119937 2.02721694570630
2.35649863812978 2.42886993644091 5.44507621893453
4.22800914288035 2.19733736262957 1.13376405596577
1.45202382047290 4.79688338597479 4.36100705114269
2.27187780528278 2.85782824979858 2.67176920456992
1.09690677660719 5.341455289695039E-002 0.581787612366984
3.79664924438488 5.47844497081255 12.8163731334122
4.36094266865783 4.85943915140990 8.85160322980444
2.25782021479177 2.41555494849811 12.0251458057119
4.61804685651527 2.49036361632600 7.73253329473282
2.07058223858455 4.99244141307429 10.9671014580400
2.39994039657004 2.95803765557078 9.21127677130120
1.39957705960100 0.501663215379495 7.20432868257024
3.47770211035893 5.07565578952077 6.17432234714472
3.72771821707353 9.44671229992029 2.03218737858758
2.17269697015141 7.15491991055145 5.29487476381875
4.23632227747557 7.00916504630550 0.850069595322520
1.46971718222002 9.48931495814811 4.21783276785680
2.11007026637973 7.47664007781289 2.62113305553961
0.835592789381993 4.93771922847459 0.223432830258801
3.45109001876412 10.0564101399063 12.6175220755874
4.11760339266686 9.73123088241639 8.47385395416261
2.20918726249973 7.43270592373706 11.9494831195923
4.31820528000259 7.24304947891881 7.67139891024418
1.60494401921216 9.75732400549019 10.8811180670328
2.24572197966948 7.89430643195456 9.07366868225995
1.14181301829531 5.51963149176791 7.04611000384620
3.94157957165081 0.325239953125902 6.28834870809005
9.16194698501516 4.73800651758808 2.05922200814111
7.28068620439200 2.44442942497501 5.37695543776682
9.75820057255250 2.32258013413942 1.25733977518496
6.83819852785598 4.68808007740592 4.35914597190477
7.59970852699233 2.81657397485362 2.64215231628423
6.02560977310678 0.287946498166271 0.695098968214034
8.92178751924533 5.69760027412219 12.7077020188151
9.37851447316921 5.06105724579022 8.89752394537672
7.25736347184908 2.64385349477417 12.1927254212939
9.70306369700243 2.49638600282959 8.06426105558218
6.98758517114994 4.84941913894713 11.0282859698150
7.51307903579665 3.04059916239177 9.37951885880590
6.46710705553678 0.690446057797030 7.25541758917642
8.69036547153029 5.13494380355465 6.23546606461668
9.01039450704228 9.45221087799974 1.90411639029764
7.05709414137122 7.12215561710565 5.36028437696335
9.44928479300077 7.16570474255120 0.924857427201180
6.67119736819555 9.42818628547120 4.35040890146084
7.32229063491433 7.53487138103764 2.66291636257902
6.15878491622464 5.01939896490439 0.185846137669104
9.02079638538637 1.00183929863274 13.0227005268375
9.38668726911894 9.64871880728820 8.44333897173859
7.20499898782337 7.55422839952718 11.9569547136002
9.28623521396593 7.23226628445631 7.55217020161365
6.47075640145613 9.87989004434785 11.0617864392465
7.36219838789302 8.10707263902486 9.29878561658394
6.07827096339014 5.23646504751004 6.85879883035772
8.57624264344489 10.1184882286860 6.08715473410564
4.82558895273225 2.63272796395681 3.96589035325709
4.88666830246652 2.72730385864694 10.7783890193038
4.68457236728823 7.31921182307818 3.77325790976165
4.76174826186450 7.89501351719015 10.5185665530681
10.0362601642323 2.64923798464293 4.07885941614428
10.0543900679454 3.29816887988754 10.7780123993698
9.81794610253285 7.49006182455692 3.86332986084803
9.93834210200707 7.87167508417501 10.4517397127409
9.44141477136957 1.58850586614712 4.06802996752052
4.62836372517157 3.47145971923851 4.69578647278123
9.88830819581050 2.32511577148658 11.3460878483404
4.35719332826748 3.13559400616047 11.6104638710606
9.56117084393767 6.43951766250864 4.19749102050659
4.14599021685357 7.69933913190130 4.68441204139583
9.59356550168713 6.87586682008473 10.8159645109095
4.23419505870497 8.53460643012261 11.2635150269071
4.81233430413080 1.59592714110112 4.26805078154738
9.55351660132565 3.24307180324252 4.90058754190603
4.79163520229524 1.71166786002717 10.5977064904744
9.65789969448116 4.04755254644194 11.5801389614612
4.79905929133783 6.19758772870157 3.78942524312510
9.23817485705762 8.02285713424578 4.68770085878810
4.63217472519486 6.85020257892940 10.7586507215104
9.47316175464267 8.67825903732030 11.1310222963349
==================================================
Total energy (eV)
--------------------------------------------------
-810.557214767952
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.57248776642175 0.676099464719010 -2.75280496500306
0.918501904495132 1.28142524022687 0.331068573211883
-0.261534656736275 2.75083942246741 1.75372622188764
2.93957467725516 -0.567505943678566 0.134798334144157
2.89583895067627 2.25652376683324 1.90417818551093
-1.26290007695555 1.23903353718166 -1.64262106553945
0.441762533558345 -2.09867625413801 -0.425310398990739
-0.826999702873777 0.697154448793592 -2.59538456501949
-0.146448178979751 -2.16886362617161 1.03619115831368
-0.486174782345897 -1.16420564437386 -0.126706929040525
-6.354016437173370E-002 1.99208594182563 2.58824645397569
-2.97387005664241 -1.88180091054006 0.889379932881908
-0.641882992917491 -1.52762691658272 -0.418097311029507
0.996227979672010 1.55203782451394 1.13432862292201
-0.745348978546745 0.172297906558980 1.51815032621429
-0.632687151655606 -0.838274172806094 1.13454812870561
1.36763404805797 -0.899408708272620 0.604881408167492
0.451853709085524 -0.491581471413039 -2.57387814448481
2.76684350168024 1.87550603978063 -2.91534933196244
-0.295693286368078 1.41779090038700 9.581901698269996E-002
9.627874056029087E-002 -2.72019287911159 0.339578563924370
0.196102377803252 1.44063431884335 0.400573328445115
1.37254082532018 0.425199350615379 0.667594812909183
-1.13497923379271 0.614004270269375 1.05305864239743
-1.92148157337893 -0.964588375421630 -1.298506529078027E-002
0.476316030409075 -3.02550617053867 0.842190004428628
0.685679401233015 -1.40089255214824 -0.398690717365343
-0.315929060024353 0.490871119846967 0.527449739482557
-0.534416750290504 -0.558321668685900 1.42673813564882
-0.661501182170992 -1.67029404454626 -1.68652164127045
-1.99252820212680 -0.289744121137075 0.459311294361376
8.100297873021628E-002 -0.843411989627579 -1.38817335355247
0.382010025102740 0.352073746231422 -0.350768650557712
-1.27276491029025 -1.74040471558512 -0.921455802361322
0.335498216772681 -3.77313420530949 -1.80277994428034
0.472215296653930 -0.953939445699574 1.25960822850927
-0.721682703395446 0.269272898643358 1.52228377842390
-1.35214188948013 0.599524147308242 0.551614598616210
-0.234344421306651 -0.191759304162683 -0.603320553122017
0.131491019693819 1.62985748173736 -1.57364110853090
0.819380321951250 -0.596295390339358 1.04973884579272
-0.791247935303447 -0.772907415315501 1.54739193974777
-0.509870796648884 -2.50501563939143 -0.907643967963681
-0.188789381330918 0.667141563945533 2.55004440007247
0.273466186558113 0.911699106149560 -1.23869721392546
2.47345201245313 0.553894911097472 1.54254868527154
-0.379777228261267 -1.73843513015208 0.792109576295624
-0.440216547363728 1.60976992503517 -0.840443512172172
0.476443227314362 0.203054264504626 8.152948152503788E-002
0.344648409234110 1.79586696204035 0.829003486295601
1.55193872922710 -0.435856770618775 -1.83611750686354
1.62482615942763 -0.231740681937117 -0.304930709669690
0.879357913374123 1.71948510367517 1.70098199417112
-0.301157627434046 0.496691318318067 -0.288512749403930
-0.704801459103422 -5.860258484675947E-002 -1.53041040394722
0.872619529462911 -1.40871123098070 -1.33954554452116
-9.746726993753922E-002 -0.779695501428363 -0.861110769330915
0.694620868292230 0.117357625341718 0.911969958428536
-1.86970321337067 -0.839985974541961 -3.426736432956465E-002
-2.52491938164775 -0.111408790395801 -1.75672762133402
0.787252561315166 -0.137072777347559 0.172383944854308
0.888280253894369 -3.33478227854832 0.993656418464043
-0.300443755630048 -0.542297724104489 1.19197808517993
-5.660982017528466E-002 -0.172789738133174 -0.199062932861592
-3.49127560918344 -1.14451447456068 1.28615440716450
-0.244649112184217 0.128068905257556 0.288318430723885
1.46185179761086 -0.107127521537230 0.337661270476636
0.253765189183296 -0.410336919554796 -2.28836189412582
0.297885944498635 -0.810508384727560 -0.215617173977417
2.325487706881304E-002 0.617792660946092 -0.393354987780572
0.447636053647106 2.61047564245637 0.631306098036407
-0.231958571253859 -0.674182273398473 -4.851028734225764E-002
-1.27364781828908 -0.272749739695316 -5.145106241066977E-002
-7.126717773541973E-002 2.288558324368552E-002 -0.337940551553803
-0.170633886781528 2.64837425622781 -0.797727253630067
-0.125901580070650 1.63828392591497 -1.01960841665497
-0.450508853225729 0.309404767064705 1.38834884785721
0.146078724571929 2.46007060693591 1.51888997781022
-3.727384187876307E-002 -0.232471940178785 -0.635707996978778
-3.15139318589162 0.530153659940827 2.27185141024089
-0.986537478730089 -1.07622365509511 6.672360149471725E-002
0.229990385860695 2.12144557855000 -7.168003515910465E-002
4.093923206745904E-002 -0.228062625387467 -0.606649691882954
-0.170697374939056 1.43062462505894 0.666735082551236
0.750444091369169 1.27664282948642 0.157047405334187
1.34637311171108 -0.257612331664705 -0.302844264292815
-0.599332245925242 0.533701170208366 0.293516684331126
-1.47959788066108 1.70223264975865 -0.824371979607956
1.68381921579621 1.52770914943078 -0.952588528071411
1.02599604161127 2.96138674036173 -3.07637226755644
0.417316532047249 -4.786296958784589E-002 -0.535211482034427
-0.556962522893555 0.356255712542522 -0.754562515413848
-3.37980817643613 -0.963181989659209 0.286182974817914
-0.102916330984199 -0.414107659053422 2.24693023856910
7.751520630186594E-002 0.519728474015703 1.47132261930192
-0.431735656847018 0.343659942866681 0.583930167814091
2.37293856224666 1.73673806579348 0.444840131090689
-0.562993319842128 -1.22366804234086 4.883362286924483E-002
8.063702270637449E-002 0.693394044140363 -0.892044629169974
-0.181686984408210 0.116689850485146 0.818085905812561
0.777096589492894 0.639602185265735 -0.804258001388136
0.333506794921725 -0.469287722760885 -0.751304440500571
0.727269685524039 0.525072931286622 2.015250563607108E-002
0.280725621677834 -0.501047742484980 -0.186800934303913
-0.566358272900896 -0.286811263645262 0.621027396259535
-1.240488036694067E-003 -0.409016673628590 -0.223274207559369
-0.128935266881783 -2.47124864492365 0.338053780684165
0.612926660245285 -0.846598215145961 -1.32459078852924
-0.433564968127754 0.667505516539215 0.192914084212131
0.672290532329335 5.880379308740331E-002 -0.707605527587365
-0.274849837114300 -0.616723066147652 0.228015098191623
0.453372321734074 -1.07061887452418 -0.626662753917567
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.3912444816065 -28.4201549023757 -27.3316540971582
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.32459002541722 7.32719542344757 -6.49939543509090
**************************************************
Configuration num. 238
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
5.845540866414563E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.2124618696180 0.167859196648369 -1.124106322567481E-002
-0.474060302908795 9.74404052914012 -0.410543558454427
0.329179824384823 0.535967496342154 13.1985539329365
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.47799499582707 0.497980151812853 1.07243257378914
2.34065652852504 0.807640939145647 5.81487517817718
3.95911398229918 3.07803126122570 2.43805129850883
1.50950259878779 3.16654703965268 4.19807352023162
4.82509773499872 0.861504912451090 7.55514132644107
2.50285490223787 0.819052324962037 12.4641288201974
4.02076963153843 3.21021481331117 9.04615936288917
1.63087405005093 3.34189131720193 10.7202075968182
4.56210551154749 5.37270289215213 0.644149929325602
2.05662342955777 5.57731430486428 5.71668526120059
3.77888083801836 7.88808523897098 2.26722067357618
1.30571400827199 7.86376152378575 3.99866998237275
4.57085864314733 5.53982708074831 7.35471398568462
2.24941219671073 5.88910309895665 12.3306109650575
3.90420771415881 8.09026414357321 8.85847304735879
1.43563314584608 8.11218503709896 10.5899018553008
9.83256553489103 0.621533322447806 0.933306424298366
7.41631053781807 0.765507382125015 5.96996802625485
9.23367171005952 3.18531563141969 2.48827753619858
6.65776913140994 3.13786052158032 4.01646393611580
10.1017388268041 0.943457688386493 7.61143316910317
7.36227813467712 1.20080357663814 12.7283356170765
9.09798054789725 3.48263096621375 9.13217765783057
6.72496278695309 3.26157197954454 10.7301910632588
9.62935960206670 5.50200705854506 0.669153296666163
7.21967001832870 5.53248430292782 5.69632606568282
8.97078541855813 7.89350904436619 2.31074452207515
6.46608038504946 7.87706537550714 3.94174074732378
9.77417329541078 5.76512490889481 7.35085152463478
7.39840846840913 5.93265279774705 12.1281627487670
9.00330573350510 8.20295381474945 8.84497150649979
6.50770836964128 8.32130245327550 10.5644482140671
4.27404555119894 4.67843936850560 2.12527823151725
2.32420086890928 2.33285305549282 5.34052812524835
4.14419087374487 2.10587223348838 1.01871905854646
1.52962669690050 4.77937540850560 4.40619151235496
2.36975741990723 2.90001428256659 2.79798997456475
0.653594888079238 9.77939332557044 0.216059432928520
3.82206954032808 5.64327465343909 12.6691750830265
4.29648566910722 4.75231211820203 8.69472388056535
2.28656478859620 2.33076009829281 11.9061827475613
4.59222203616632 2.42279557825955 7.77862300943528
2.09155435499879 4.86179494703668 11.0653327722521
2.34264597831545 3.02557093207176 9.34271359571746
1.38554477343876 0.584950549838985 7.06414443773813
3.54496408541905 5.05047228845654 6.27356467069382
3.72705476481138 9.51598340497015 2.08705996217254
2.07481161705149 7.26368939726388 5.31124920414130
4.37399801822579 6.95257062914268 0.914314834628175
1.40549541376930 9.50659253023709 4.21175821982871
2.13927602900276 7.54205043041784 2.62628628454412
0.892348217331038 4.81876604223120 0.313798128906481
3.43759982854411 10.0936125711072 12.7066578721560
4.07262434597168 9.73223805663717 8.47464603089871
2.20109388989810 7.43112543727476 11.8699306362886
4.33523116305806 7.12202364263315 7.61832524902170
1.60945614087486 9.77759952714658 10.6961223106718
2.35616220677343 7.94639946961605 9.11661961908503
1.16923310024068 5.43264255848839 7.03548505946153
3.36034090638639 10.0542563252987 5.87992712932679
9.44331207583278 4.82700003080007 2.16703065210411
7.36089497237224 2.42638826596374 5.42227997188301
9.79238631146536 2.21848893622452 1.28194691548543
6.95334264866277 4.75621690435151 4.35050483646201
7.49924625232690 2.96759937176500 2.67428482587671
6.10835958438215 0.310133931497111 0.781509465564263
8.88539927944130 5.70446548776862 12.7691693639784
9.35535307625934 5.05468043536311 8.66486316178542
7.33556009627992 2.67628381240077 12.1683936513919
9.59565359266358 2.44099303484689 7.94373915977431
7.00769056482080 4.95253856110461 10.9069238811446
7.59029146309617 2.86756863721210 9.41996432118638
6.36965465069606 0.735802702073980 7.23043174280170
8.74891191452219 5.13992055084828 6.16276199560506
9.05843541309659 9.48319857378782 1.87250257084639
7.04496301960473 7.23006532419276 5.36136518758543
9.38698335337270 7.11731588969848 0.922657436674450
6.68863054055054 9.51409666778205 4.29161685956464
7.37925738188812 7.62322313458856 2.56250307942267
6.04671440448419 5.07792138874367 0.210875308482062
8.94401898686478 0.951748957663406 13.0918141552514
9.53537607727835 9.75843136436993 8.50403447481503
7.22395178613161 7.54575608506735 11.8031467566593
9.38697056971420 7.32305627712168 7.54929476043997
6.46695135377646 9.91543854490004 11.0239621348428
7.41215304616693 8.03727159346233 9.24212230649303
6.10953424003963 5.21918221175959 6.81309516802593
8.97504380434042 0.468526147315308 6.29087939699683
4.86804290133660 2.59500391309310 4.01746838839874
4.99756508726786 2.73805502573836 10.4509089332420
4.69073089847152 7.30548933589674 3.65076987497920
4.68623156578318 7.83381052258953 10.5366192971220
9.94744272209932 2.64715408120731 4.09527856206002
10.0592182750644 3.27841492910206 10.6807643101231
9.88406098274325 7.39859354325531 3.85734860106658
9.88260933674422 7.97859284600966 10.4038587103543
10.1233798744869 1.51436844865951 4.17637646738797
4.48305132261868 3.01212715735427 4.84190701550968
9.78788020091901 2.16005342884283 10.7297666272974
4.47532574080496 3.02432043828951 11.4197241445682
9.83446111356160 6.28761555282622 4.06155020174935
4.33067305800838 7.78034088102674 4.59321684412608
9.66470615575631 7.07903589811951 11.1216648367606
4.23817293230472 8.54614645293616 11.2214442364275
4.66948766582994 1.56241797989904 4.05614166100395
9.37785751567020 2.95278187773405 5.00849616453911
4.82839469314408 1.55060415581612 10.6420731464789
9.58875462764187 3.98920325903262 11.4318955688717
4.63806199197787 6.22853885081846 3.64114663300242
9.33101784082842 7.80853128883388 4.72420735159552
4.46821176566792 6.73922186992419 10.6208835616122
9.42259740254246 8.91206383363754 10.8022071525325
==================================================
Total energy (eV)
--------------------------------------------------
-810.245171165847
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.49172215159017 0.718328383862997 -2.133095770421807E-002
1.03358333935963 -2.38992233948774 -0.924455295027385
-0.549383893718310 -1.944023425184863E-002 -9.431148147997559E-002
-0.807103815132569 -1.54044063745206 -1.65298999244920
-1.45484263185192 -1.82749321116718 -1.10375564803042
-2.52661824036410 0.886330141268964 1.02282886532105
-1.98432536711645 0.398349316298584 0.594879076281516
0.291728506921369 -0.837544747914865 2.13822828870626
-0.855866788335680 1.27293227262817 1.34307296104839
2.04703557425048 2.92471669798836 -0.176284511985968
-1.90506684889468 -2.10278543930147 -1.36478754014290
1.82300736076527 1.24768898960575 -0.345711925054102
2.43913708400308 1.14918564132048 -0.383348742289798
1.18390473271059 -2.07757479815855 -5.069798153010036E-003
1.07907435911862 1.83241916039232 0.506153392645669
1.92938785228721 1.83991905487354 -3.21087973418585
-0.892916857803709 -8.122506351521944E-002 1.86814937443671
0.361575714029677 2.16192879850666 -1.33357321881183
-2.10539018274493 -0.195784626319484 0.338644249163989
0.691364044837575 -0.318683810347907 2.58151641623806
-2.21733979763171 -0.431043180868517 -2.43872827891265
1.56520606833782 -3.05487701190253 -1.33232399074764
1.02332532832733 -0.592707848962563 -0.433058995571342
-0.124175143037030 1.18043818063081 0.775603477885687
-0.154576955234683 1.58083686970670 3.06230682709531
0.352166849539658 2.80282376938788 0.422513506391854
-0.441193190244152 0.748558787354512 -0.296599469920430
0.620447265505707 0.477747369611693 -0.426948829655329
-0.366184424259131 0.616073215411445 -3.06541986382139
-1.21577049930027 1.04019758984179 1.89545646814560
0.136699000677723 0.878826882954099 -3.269065984949204E-002
-1.66146901288207 0.607277131666169 1.01940525454045
-7.569011809646238E-002 -1.32446177835456 -1.09545333549523
-4.177055553034892E-002 0.882592387593989 0.296294799360229
0.236434630384803 0.765126048132951 2.09715438518253
0.442658233693679 0.154916066083771 0.897725460716446
-0.656824452786526 0.182674514784339 0.291705020988408
1.80475177429365 5.523900045796484E-002 -2.95432206248656
-0.316713011595962 -1.06917187604595 0.436437970183105
-1.262813250511503E-002 0.367395290870216 1.37954234949555
0.148249751982172 0.957270365896431 0.231340095465906
-0.840795280857170 0.219700059468904 -0.675227652062019
-0.739335729072228 0.957443912525586 0.149474401621488
2.50154786568408 -0.602537806680003 -2.24038551560563
-1.09376634394091 0.399666451946418 1.09749661027127
-2.39506647315757 -0.171754739632379 -2.86740013700086
0.511722105049291 0.165559578048149 -0.643009061388511
0.270941607549876 -3.02875559295442 0.993994290931307
-1.17495337128054 2.96469952098016 2.05379651975877
-0.119871007563188 0.652688282335242 0.315306731723603
1.38882417027038 -0.120025076732096 -0.941327301391935
1.30261486352231 1.07455522211092 -1.41888311954091
0.147263870120609 8.560283681450749E-002 -0.975214985723185
0.115666917589753 -0.958074154497057 -8.471985046488648E-002
-1.30739487073227 0.155746057956180 -0.133614919173002
0.546531139690566 0.464799590827348 0.176594919038149
0.188785949729273 -1.39684692999700 1.11899892431661
-3.72729384001366 -1.22423005651457 1.99755414334390
-2.17570727481976 -0.448852027873222 0.709898363461982
0.958010011510923 1.05045808157782 0.880810586092486
-0.471346515208420 -1.89403583301351 -0.405954439244830
-0.933865197945081 -1.65868857653051 -0.757762745566880
-0.340296114327947 1.04653342545370 0.456743928010905
-1.12498869415612 -1.19964881267418 -1.30633583919466
2.06830047676010 -0.545189920404046 -1.60855766344539
-1.43111099393137 0.147455541263065 0.518354888815316
-1.04324556650986 -1.20953707011589 -2.01483175881220
-0.953752590615619 -2.23099754695956 2.44932189470524
-0.950704794949905 1.78241649817960 -1.26131325336096
0.548384999188927 0.865863112654463 0.232961355806398
-0.124142017695919 -1.14379758033303 -0.362262873695302
0.509981286957632 0.722411137344176 -0.345458133320954
1.95391518255538 -0.889711288734967 -1.22686344060386
0.815515606984782 0.941635001196836 0.654590954609930
9.062897675569073E-002 -3.622241855384523E-002 0.446942915940540
0.297680531292446 -2.23868483444634 -0.229175626192936
0.841221376889373 -0.922074419865609 -4.331160341344380E-002
-1.33673962508897 -0.516274449031402 -0.157865752030048
-0.920835232272846 -0.286785087262934 1.12787973693237
1.66412455281723 -0.596270120671718 -1.23545006962547
-0.206132801931589 -0.640442893823383 -0.612391612068170
-1.22257238881887 -1.01706356906718 0.402672174569282
0.723325008815678 -1.75576613966835 0.383975237164679
8.131497733569860E-002 0.200945513444017 -0.345099583027210
0.743980300071908 0.698816693325607 0.684134000312739
0.211597361721988 0.440581269556273 -1.04152419351892
-1.07806380777210 1.536279257171076E-002 1.13663616044675
2.09103743755297 0.380047076884805 2.92513955085378
2.47653884662390 0.313407553301897 -4.70962569561284
-0.690748021794009 -2.42368950407983 3.55128507696771
2.38875872399987 1.72223724554954 2.02751809338616
1.75621219711011 -0.552689345526789 -2.53280836721439
1.87300447757536 -0.204819043167390 0.494713413459240
-1.30855148289323 -0.642609430528025 -0.193329604581698
-1.72623715551189 -0.687162049142607 0.182514368920797
-5.158239955024463E-002 -1.82735151032100 1.88513946265864
-0.513014779766550 1.26146041143375 -0.468364437550755
-1.80768365267945 1.92064714383474 3.09916150443260
0.445663493705188 1.25812123994227 1.03389351140609
0.297980633640591 0.380692921910776 -0.805686876112319
0.121177813091137 0.963911150617947 -0.705698477160359
-0.534563853395298 -0.583535278334953 -0.262935904691145
-0.150656043543573 1.58054731288108 -1.47154099071028
-0.284767475504503 -0.332601543789851 0.390852080084974
0.334841877775204 -1.77956290477005 0.284648413456060
0.345358214404590 2.507488299888433E-002 -0.673511952803072
0.935795287544524 2.27591604945664 -0.877379976902934
0.328549600503233 -1.29149771458330 -0.326320293235018
1.882913399520959E-002 -0.535116862573814 0.321156769514297
-8.680658220469741E-002 0.272554297663468 -0.215966549514007
0.341964503402527 0.743305684612920 0.716647164270877
0.269867661728706 -0.398606881345542 0.762715956317648
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.87364656280404 -34.9067763288178 6.15585117986376
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.29196800707754 6.86281501149440 -3.45549495953851
**************************************************
Configuration num. 239
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
5.845540866414563E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1886272324540 0.113134949421269 -1.539259893739886E-002
-0.474031795738473 9.75833725105274 -0.384199347218974
0.327435892111614 0.533128042204876 13.1286304976033
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64023375438836 0.483654065369223 0.937723061180372
2.33647832527371 0.664575388359237 5.69523247963544
4.05069350318087 2.97728225722098 2.41127204681644
1.60903970006953 3.26410507103120 4.10320272867223
4.78057907506661 0.761412619446974 7.41353268364646
2.47580157668961 0.774070842613616 12.4131142013060
3.97692670556316 3.19587316908114 8.96083610046477
1.65623063854893 3.12209802042005 10.6503029940348
4.57783626660924 5.54296818122744 0.754056086274641
2.04791083868295 5.68884321273836 5.92342381115761
3.73413161043438 7.95823140669250 2.36875521671566
1.39001439174926 7.87227669965726 4.04960457316509
4.62395043784005 5.57114747353086 7.27003883596429
2.29663920811116 5.80901471092390 12.1502101780692
4.04159388677936 8.07512354146672 8.75156215410464
1.40590810522194 8.06807060954010 10.3469220139630
9.77094164978490 0.538360650924709 1.02297374102402
7.50694759595141 0.768926283490532 5.83730748134823
9.18211733453591 2.99569381943513 2.51106620159934
6.69567768756707 3.13892472111958 4.07615196023957
10.0969817637550 0.917503100759718 7.46551634702476
7.51920986522571 1.07544443887899 12.4438900758402
9.22250891404552 3.20740270482991 9.06517141942251
6.73980421375092 3.40610444558369 10.6148608909475
9.67677248115410 5.36256440038726 0.766309915023334
7.13859300743831 5.54525600253909 5.58092579838448
8.80483862473722 7.78497273251118 2.24522808885614
6.38160618355917 8.01236169652785 3.85029347335519
9.57309702685731 5.66128843095557 7.31603977603821
7.42235704106258 6.01234672831959 12.1655663163501
9.00125183676468 8.24341098816773 8.81700037109605
6.53457477762747 8.24826998165003 10.4614627250581
4.32332297163447 4.51990439234015 2.01182788255243
2.19536150303319 2.24030209199656 5.29655429424270
4.14219068207353 2.07861886069549 1.08018960376358
1.66019055466257 4.81126217499890 4.53315930931086
2.37134896665153 3.07163690968070 2.71193668150410
0.577887956309286 9.77658112502967 5.292855540352458E-002
3.87117611481719 5.73641629321621 12.5545256179116
4.17172269813024 4.72724290701004 8.59723616029155
2.34560801169854 2.42745641522263 12.0296185686313
4.40149484789236 2.26118084935844 7.67678431503959
1.87220336723528 4.73839375029160 10.9682495205213
2.39713845766633 2.79950619716708 9.23644740660307
1.39658855817996 0.504139494116765 6.98021511931827
3.51742156846581 5.21851208031937 6.10862659151139
3.84081540225036 9.57592647510996 1.98271342853540
2.19609287843151 7.18137312495526 5.38321305621114
4.35580923496490 7.10125770569745 1.20012001395375
1.39098088484998 9.47937323006051 4.07571896073420
2.20594470049851 7.48240317489437 2.64353645921682
0.975296927313940 4.90278633603587 0.295258827826733
3.54435705854181 10.2280200567161 12.4535710890445
4.21408543846319 9.59987862867126 8.40548662965177
1.97219251082312 7.24257641190572 11.6480314622453
4.52841412646937 7.11322301140550 7.58084190957064
1.49103736003928 9.61001670298178 10.7170116180105
2.35222393695228 7.84093496972721 8.94209911040506
1.01743500496334 5.30418930263507 7.09121112546435
3.41240409478321 10.0323974042942 5.76351474186037
9.27798648535589 4.59353695389457 2.21854356300395
7.34305474892677 2.24913801027482 5.30162062436166
9.63005234123085 2.21645238487698 1.14295264584897
6.63393375082740 4.76426136923669 4.31382486887830
7.58651026450441 2.67164911132044 2.81032113254726
6.32619053207412 0.442943161752651 0.644738382548646
8.88042804237156 5.42951563528949 12.7568786217087
9.09895237748257 4.79224903196740 8.66137708817127
7.28066817320485 2.64693286287736 12.0600334537480
9.84759871055482 2.51091604229679 7.75509175015607
6.85306399007930 5.09935465911351 10.8405518703494
7.54928390237223 2.79573667866348 9.33210879846349
6.44567260084832 0.496100289035250 7.01087316505167
8.66782297634009 5.22618061476075 6.01437372001278
9.07365360103680 9.35719896291293 1.86588193006092
7.19179381701974 7.14825061952689 5.06195739803795
9.46785997222146 6.90881974049800 1.03900612707059
6.55212270028468 9.60210035422907 4.19405341654657
7.21165795055312 7.61331850364027 2.45195508146294
6.03819794952052 5.25327944003437 0.201121681413514
9.02459131105452 0.822000431040711 12.9057827020690
9.36506860129233 9.83893357503637 8.48697518400513
7.28456229437693 7.53679137573602 11.7785320917720
9.42967424738174 7.26156467308955 7.46421105082629
6.61022483431706 9.83681173891300 10.7666480902866
7.39552567684998 8.06997916328684 8.96786185851272
6.13125527863238 5.11412779826125 6.86311433389004
8.52470040708138 10.1063940666864 5.97648560131181
5.09216708946282 2.44841252849242 3.89675285097485
4.92907086372642 2.89234463997971 10.5184341789874
4.68626783424808 7.44703896375035 3.75657689311569
4.87576648314097 7.44731006096063 10.3485315136493
10.1709075596560 2.46744829561890 3.97458018249908
10.0386920512388 2.84101627438219 10.6659823069314
9.83525686285515 7.33035573153337 3.73428872090037
9.86534789244625 7.67371065076152 10.3077844938179
0.535426888351982 1.48694412923494 3.65176856756386
4.48877293447691 2.54775486515946 4.83451887896289
10.0704025081209 1.79982040124583 10.8933730269713
4.33352154302340 3.44363564060019 11.2174972490762
-9.808377897361971E-002 6.12799144052163 3.72278496241877
4.23172371756921 7.77226110845692 4.70083208635142
9.63979247063564 6.71382741008588 10.6195970268124
4.33900393135457 7.89928036515271 11.2683939369262
5.37037623864820 1.40667993405768 3.72379510723712
9.49801726809702 2.24548383331097 4.83849915223518
4.92846546188238 1.85469988895847 10.6585241446435
9.82257354577218 3.59692414138701 11.4490810227835
4.77411332341155 6.42301826951530 3.44957094855492
9.31710409466796 7.59885867131606 4.71168406756829
4.85654569205881 6.41189432977983 10.1982411003040
9.63452785630894 8.34175639502685 11.2299798700271
==================================================
Total energy (eV)
--------------------------------------------------
-811.158363196966
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.27953909316738 2.06100068330221 -0.761083190108292
0.942273803055035 1.58005773504693 -0.137684982645297
-1.69715266474405 0.530675259796779 1.01196844061290
-1.29526564303204 -1.19928892494505 1.55600550839686
3.47286403972732 -2.19283970698074 -0.350163215984280
-1.17696812743985 1.78714545230086 -1.50841807737715
0.321685263782465 -1.49082400552449 0.947984860939810
0.168342895662976 0.653776502187882 1.77656483068649
-1.77078916178151 -0.942381970137950 -1.03557148609235
-1.85367613916801 -1.49308979509529 -2.50527677510793
-0.983181447648081 1.27694701247081 0.437395463427904
-1.07897734140458 -2.27881556015814 -1.51595928718153
-0.133789322370375 -1.88570285138013 -0.163917221097736
-0.100994728526972 -2.97635494055826 0.787346596758175
-2.44890275994515 -1.51948733522087 2.92438454559684
1.72277695392896 -1.83666116266037 -1.60309269848101
9.585948038369614E-002 1.96765056098003 -3.37253713848129
-0.585880542786526 -1.25742454495021 0.249992307180717
-0.518205441728561 -0.223679091882828 0.340052928822030
0.554836752453911 -0.584106458840559 2.572225244906884E-003
-1.22925016368133 -0.904924935299142 0.472495290101820
-6.066406542330501E-002 0.885113737057495 -1.72309246066846
-2.68658570887761 0.436564321463994 1.22927537536027
-0.816950032631224 3.498101203585666E-002 1.73525026099141
-1.23187599754870 -1.87088083964938 0.532422365493382
0.190677443407273 2.91350557186895 1.48575760605721
1.76546031839331 7.929879394864925E-002 0.948558462223097
1.65553820879187 -0.743857035841314 0.662637180516252
0.380382245278124 -0.665112479107649 0.554331435291550
0.507420064543258 -3.11178825744690 -0.685860595364853
-9.324976148504804E-003 -0.274157333924941 -1.69268721031827
1.03406487046243 -1.07136922921336 -1.20008465902781
0.618509050847614 1.57920208366656 -0.670531487322659
1.14341681882197 0.137709360646111 -9.290512418046397E-002
1.05792723817709 -1.56978703021667 -0.381421867507072
-0.338182564040714 0.591652806180850 0.918240303975594
1.60507697706112 -0.680464990349926 -0.387469322352123
1.096205726969714E-002 -0.157145605916128 0.776981783882434
0.568820279462967 -2.274554011630870E-002 1.75613909247774
0.254219970522483 1.61332451553688 -0.759686901557769
-5.889340818382285E-002 -1.75893245644927 -1.11591997038040
-5.454136723510587E-002 1.49615136742671 0.399688747165506
0.462077000517668 0.129065237884977 -2.222465801023802E-002
0.200808366324573 -6.470363821658619E-003 -9.494661793325374E-002
-0.178744941222368 -0.529487440554362 0.593430805878689
3.26934815158976 -0.931247713666378 1.45412859522299
-9.632116710743291E-002 -1.16386384481396 8.081770058423715E-002
-1.73990381414821 2.48199818829673 -1.07790158543527
0.656691132686965 -1.52497605442986 -2.47796418686894
0.520325057569367 1.01723411786693 0.813825315737302
-0.350648943318007 0.357769640631409 0.455965924203483
0.555285480434714 0.135532104442426 -0.110356318521606
0.351246702583145 -0.639459424479621 0.180970421125422
9.498717833058709E-002 2.29037711987506 -1.20281391717531
6.684361099134632E-002 2.31921276625863 -0.670377413206660
0.453853902937559 0.882680644175165 -0.922394401188865
1.04676644188647 2.56624837947750 1.40994046752781
8.789886957344525E-002 1.075762320944575E-002 1.27479108196789
-0.979818689784379 8.030595804272376E-003 0.226006720212713
-0.806228661924852 -0.271831145368114 -0.309597859677618
0.781017412672503 0.821216202463790 -1.49890825244059
0.567746781272334 2.11034188626323 0.472246565085994
0.389607565632671 -1.74425282390614 0.642778229346455
7.617790721301014E-002 -1.81878891488733 -1.31110400812582
0.451372968453577 0.555923730757204 -0.736092080293382
-3.93096126822836 -1.32509888615969 1.64435598490624
-0.494570209028861 0.841710039659411 -0.729791082023509
0.925885325674990 1.08548397057921 -0.929908134797045
-0.123966845765598 0.679293240338829 -2.01572627618663
0.180451999352944 -1.13423831988224 -0.557889674412809
1.23032261191019 -0.988971389102109 0.841017993485029
1.63562265174944 0.625705173030378 -0.419757510644972
-2.61377500656277 0.491936666504560 1.18785877739605
0.467048674437594 -0.495849484093605 0.521598900296129
-0.547948948349233 -0.187240316753195 1.33472905746705
-1.20979014542557 -0.683018797188473 0.549465163242416
-0.552278568332555 1.40519545493775 -0.232400181050937
0.417549117614467 -0.731587646228841 -0.488887252311338
-0.629041119181754 0.119103018083419 0.344055527834268
-0.208417170780813 -0.228331754528237 1.25302463623489
1.22043903890039 -0.951356590907916 0.374807384782571
0.206044309003591 -0.515180240660050 -0.425426278845256
0.565580165620981 1.64214541651032 -1.08937164875123
-0.554864707232498 1.38668223468374 1.73682991552018
1.528947125501231E-002 1.21241649153358 1.41951701579620
-1.40668669948443 -3.257824042972007E-002 1.83758251675482
0.534117615698323 0.836578663085930 -1.05156990666037
0.330335136387247 0.730767596452567 2.862276140490854E-002
-2.52923178400615 6.584243304562741E-002 -0.825007211113222
1.12728876230192 1.72746282821372 -2.01566448305249
0.876300617280206 1.58914371025550 1.00418910492157
-0.577611555611907 4.47444214103425 -0.246359688075845
-0.440229290430096 1.10868601085479 -0.791452735962590
1.66429511753782 1.88086904597131 -1.17736811903001
0.773815822680246 0.465538058440767 1.62619775677032
0.128026032974396 3.45099668984247 0.421246237829635
-0.334693662714274 -1.05846560901844 -7.907139930007766E-003
0.377425980376916 -0.100670289140218 -0.600222380611355
-0.682359194759917 -0.880874100809033 0.574955121821571
-0.142167337757834 0.166589553055850 1.08548365748189
-0.735427907586767 0.417613618251754 0.132339812412661
-2.412594609773329E-002 -0.787658275366031 0.101805001846228
-0.194828100105210 -2.29439808659240 0.278017578719787
0.520566578004650 -1.07229500433627 -1.27983255704073
-0.328718604916846 -0.402920042215128 0.204981231814368
0.999247253534248 0.409167704328908 -0.477059010669988
-0.177334664241569 -1.82355795754994 0.698970738140819
-0.710022202659414 -0.799675329479130 8.534835417099031E-002
-0.267267997191497 -1.24341145429805 0.889845185250578
0.267522347934741 -0.570388607452173 -0.985573487513735
0.114064487680525 -1.74354376527941 0.439938782645511
-0.247303999417968 -0.723371753160542 -1.28279499400052
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.89624537598230 14.3471640963306 -6.55205325207594
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.69129852356083 7.26403905841750 -10.0375661421518
**************************************************
Configuration num. 240
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
5.845540866414563E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1611066643667 9.118648350165041E-002 -2.326969834858547E-002
-0.473395157224707 9.76342074037339 -0.351516305626443
0.327108830093340 0.532595522900551 13.1155168576781
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.59078263077281 0.628780066974550 0.989796245268263
2.32099000454870 0.740855058822035 5.74495346716787
3.84557262114574 3.10827060929714 2.56558855776463
1.45043315156645 3.10925934842193 4.04142656320756
4.83107208323110 0.549407968339365 7.30162592313787
2.46964924113926 0.840894819273398 12.3505197143952
4.08759091957882 3.00167885446036 9.00038894441242
1.67173709263264 3.18450574144919 10.5769070236945
4.44315208298961 5.46530956454241 0.845619620697077
2.01448693672439 5.52341178196892 5.76805964355172
3.77449137633074 7.90308610029493 2.48121205062080
1.26700338722443 7.90431737866307 3.96955779142624
4.59559022972300 5.48413207566837 7.26450012333992
2.28206712768107 5.73146446820849 12.1876757417020
3.89859644415946 7.95530511711908 8.71710298963794
1.48132355859596 8.12499363941603 10.3282460923160
9.75208397860255 0.393532033710531 0.899832618802613
7.53735618862172 0.793627259738738 5.88246979762660
9.06810104114676 2.99236621014829 2.47754440942256
6.67928972423102 2.96109184532774 4.02117658938628
10.0633362073189 0.852394240981406 7.57352125467779
7.52505078055705 1.05849847787053 12.5073398721649
8.95906399864580 3.33164100693173 9.11911680463525
6.70089261043920 3.42286453549587 10.8285160442717
9.49087581378197 5.34925261302383 0.775985299918005
7.08203910995947 5.52823596221022 5.53352209482940
8.80538304899409 7.71652064921379 2.27777680550553
6.54888411257408 8.05223565720258 3.94939112323687
9.54150348930711 5.67229703348586 7.26475251994652
7.33501799435014 5.90336586614086 12.3095276828751
8.94171108855501 8.15243237834864 8.76522521838488
6.49019492652339 8.23435598811574 10.4613783800307
4.07610035518214 4.65978008332094 2.17367661017618
2.22774369264710 2.36342442293005 5.32022997650753
4.28285136083718 2.24793307832198 1.16722170731376
1.49060024716203 4.67815711426419 4.52018389517958
2.17295122275848 2.80369867369524 2.66987212271808
1.14573408056423 0.117296013077246 0.504976760468448
3.87227596514188 5.53290767351495 12.5972628869613
4.38314507315194 4.53645459800899 8.55381527729132
2.22917700362231 2.33055244022299 11.8514266267806
4.61143719396887 2.12108066712602 7.77781115191058
2.08723066609991 4.78653625222940 10.8902866182396
2.48740594900201 2.74024176562356 9.23796694890164
1.44726359710186 0.552007567284037 7.14709462116903
3.55394436720255 5.13930219273075 6.03895239557180
3.75212018299205 9.52077003245357 2.02954396964891
1.86891250111946 7.08636465180401 5.37170417945445
4.06476565289940 7.00952169000381 1.06427903642559
1.28410457078663 9.54446984009899 4.09348115048033
2.17792350043943 7.49595396514824 2.75166737365037
0.827974812452727 4.87531601553064 0.113983708105352
3.59053274253281 10.2682017924576 12.5216793441859
3.92023040687186 9.48590300579970 8.19696867608604
2.08058603472917 7.19628012355731 11.5919447117750
4.48158917941385 7.09353925957621 7.53078946823163
1.64121368380931 9.63957967080546 10.8006878903237
2.30059362493508 7.77260551014239 8.96463112376020
1.04064503465833 5.23361121633064 7.06842499203151
3.38705920465170 9.96346088627344 5.66949164434344
9.43919491499468 4.58621671132168 2.16478762853718
7.40290488307771 2.38829553358016 5.41050950488954
9.51233044688714 2.02584080828863 1.23670322092002
6.58463794134333 4.61159639211978 4.22022637881552
7.50004762367664 2.64428126850134 2.59631235793880
6.18187169534094 0.350830230665367 0.570732784963441
8.87023001065454 5.42937830413198 12.6948513676216
9.35673517930602 4.86547553052330 8.67418884096977
7.36733720435895 2.72328752312495 12.2004069342873
9.55580725837217 2.39367200549986 7.95799465002073
7.09086576289011 4.94489268067194 11.0533831702062
7.47754954027038 2.81006245782510 9.47208441712198
6.42921575202799 0.516860852296872 7.02711035240600
8.62336736564186 5.31444104224138 5.99457426503836
9.04961887836113 9.35710513678186 1.96159999916113
7.12402760009442 7.14547725583498 5.10382250039840
9.54150385162600 6.94486045838425 1.09079381964035
6.62844413361547 9.68020884743008 4.15479990418390
7.19351457284766 7.58890327148774 2.54799246326355
6.06235922971437 5.28125299607676 0.469264700363152
9.09205121447437 0.629803173604054 12.8203396331603
9.37887133854958 9.68426329809399 8.48161817924361
7.07574667265864 7.41385571130760 11.8202780370976
9.33972266443297 7.27310767660624 7.48057040845245
6.61673047752082 9.87496077121703 10.8899345466368
7.24754854105412 8.09370511001150 9.00233687937867
6.10342253758621 5.29398847962973 6.84115820444146
8.93277318902393 0.452756683520255 6.44339176714241
4.87870905278596 2.50317880596904 3.98520390775589
4.98989847043653 2.94178665028194 10.7140484300226
4.70562985213783 7.48753559113588 3.91232082312196
4.64363974539800 7.58648914361752 10.3897692435303
9.83543384465438 2.57034239430343 4.16110554620784
10.0674684840659 2.95878791842422 10.5979617559043
9.71368115130590 7.27766380360737 3.85692563074715
9.82906908906353 7.69426548665504 10.2179174270831
9.78858830939838 1.47944323353086 4.44361052680361
4.52936685760308 2.84431203153033 5.02860413505746
9.67972138501588 2.03400035398275 11.0082932804581
4.39588108118153 3.47632312931365 11.5014707380630
9.63884602289072 6.16973472656171 4.11044406194257
4.42848794340453 7.68939899218668 4.94771530606656
9.82398275015950 6.62928875690924 10.5069529375090
4.20854738325435 8.12077174425057 11.1710713215547
4.86039678779491 1.45878728250508 4.01597366577566
9.50049369426431 3.09028156965960 5.05006744448578
4.96588893498950 1.82344097546512 10.8088207015132
9.87681320895255 3.53712398271100 11.4705102140193
4.63274113266989 6.36445725754271 4.28370761774498
9.08636983599714 7.73104072195952 4.68065717757618
4.68251044131063 6.47486155091104 10.6520662757332
9.32606760812897 8.07929406070411 11.1436540527955
==================================================
Total energy (eV)
--------------------------------------------------
-810.769496802630
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.591239124220235 -0.791126704031870 0.273943325015694
-0.555773475107744 0.229358600606614 -1.16343200692582
-0.207218812639379 -1.75873360707884 -1.39114739681201
-2.04765896967494 -0.592559452918816 3.17164039641993
0.442929882409813 2.50086777493861 -0.578041335992424
1.43695603418960 0.155478713418786 1.94932782952222
0.402495776391991 1.11486911583901 1.91655387958280
0.511489164306144 0.974832320273817 0.584751112430718
0.290389657968342 0.155819013648108 -2.58039687653311
-1.34533292857990 1.03631786860269 0.681374369670611
-2.31144358307117 0.276145822245373 -2.50843790203919
-1.18120762021955 -1.53908264053362 2.57072260550957
-1.25220285646811 -0.151440699682666 0.348163909689475
1.03512144400997 -1.512084028605781E-004 -1.50244453669823
-0.877031313497153 0.421079374566738 2.48080243776689
-0.771272532236291 -2.74926238770330 1.06083667614293
1.48353353874447 2.19836070094272 2.42229839959547
-2.96063462337130 1.08906045592346 -1.88766229642278
1.12579080132700 -1.25647081676750 0.735484192755017
-0.575902766273411 0.429442395285522 -0.351033517433918
-0.980020780887951 2.05427538018643 -3.961771593528263E-002
0.408255847678777 1.43354767683986 -1.89092340620980
2.70688117872671 -0.209721603575052 1.42712829686350
0.806731321635018 -2.49138329908007 0.287690857644719
4.04642157749211 0.242433790109669 -1.75826715993814
-0.637565442451339 0.726631319107684 -0.616924809149095
0.957478345275667 2.26523429455616 1.96807754876571
-3.53117240521992 -0.108819495773273 -1.03556824120414
3.07247997090001 -0.208146975384464 0.799235158709630
0.640102822430995 0.234121708382385 -0.303661527549470
-1.87129999594016 0.326511507678072 0.298293661456825
-1.22947345340212 0.445809791993873 1.10633505002255
-5.991351599370376E-002 -0.330706193930512 0.772262241993580
0.446574965872394 -2.02231859468641 0.334707213598499
2.071420302131048E-002 -0.733519168795625 1.10262200756672
-0.103056691713772 -0.943127648495325 -1.54047257648147
2.25054437678758 0.363419516981603 -1.10942632882424
-5.641990182102399E-002 -0.609220725761374 4.281931381368158E-003
0.450088571110279 1.058518237506110E-002 1.92164446319299
-0.380395706126669 1.37049428658157 -0.524569017259905
0.801259264110734 0.600429510506868 0.255539487721023
3.922568327112772E-002 -0.946112975737027 -0.933735069916499
-0.538905627317778 -2.11051397390060 -0.988008109271111
0.128436618825269 -0.103813355775053 -0.430275385274050
5.074713921175491E-002 0.250457862227452 -1.24902137511441
0.989491409153172 -0.242755175846656 0.713925705957355
0.938383463110838 -6.251497362208294E-002 -0.531579670239170
-4.498099603425562E-002 1.53643194930862 -0.949169489845008
0.445266514262405 1.35252867470778 1.51404385119003
0.496765491309007 1.02846861011892 2.16970968810204
1.26649584099066 -0.131941510378895 -1.43203842691391
-1.61310250586440 -5.144102909988440E-002 2.33400160814976
-1.86216234337900 0.829565270204666 -0.576770355290696
0.414538817945224 -0.621981218891651 1.49631676987960
-0.339052483177435 1.97821674818929 -0.599668308431290
0.193369761230827 -1.29759688103563 -0.905673174629004
7.459713823784454E-002 3.679585994699906E-002 -1.06644065924351
-1.15325242992524 -0.257109938155885 2.974432453577558E-003
-1.27256083704358 0.414490116999618 -0.652822682466602
-0.149502313820109 0.672259427761356 0.169338031895973
-0.938619634560186 -1.55202318748645 0.977370537615563
-0.557743548126903 -0.795544269209573 -0.450674113069504
0.627170928017287 -0.401252648878028 0.131935063863968
1.29624978495919 0.948719334734071 1.50465885649160
-2.15372355005308 0.570589570288987 1.36653649898020
-1.99039219838203 -0.492708157051604 2.47746214257988
-1.56666587815692 0.735389367230869 7.002923533614649E-002
-1.69752061531567 0.140087958774232 -0.449235231664164
0.399710817770022 -1.74045609955450 -0.828432498929893
1.00438037785382 -1.62012914380407 -1.58056793786994
-0.744796099620942 0.988109254748505 -1.03509236755142
-1.02434688076038 1.06857146672280 0.206214575247338
-0.391129573093717 -0.797566474958426 -0.234839266421932
-0.173627888839203 -1.30350643693713 -0.111650287722459
-0.309928169989602 -0.927355939679683 -0.576222929567553
0.404948138561338 -1.76449820094728 2.18152650124625
-0.759864814585063 -0.795692599222701 -1.42563105301631
0.902499059110453 3.386068272631238E-004 1.18119456780410
0.579000110783274 -0.265146324497077 -1.37474358883919
-1.79409779523327 -0.840276361964517 1.37318628115666
-1.67540648957695 -0.554368730426609 -1.01708244941383
-0.222673263963701 -0.166801999653617 0.742079370074381
0.727478240144923 1.20026402427981 -1.37154543061849
-8.938432009480547E-002 -0.483893278316676 -0.534419744996117
-6.341387627127096E-002 -0.952365370560409 -0.327027491731075
1.19043016244850 -0.283128173196097 0.438098255759467
2.38726092194530 -0.365487650828656 -1.81622217834652
2.83650770008888 -1.00271742047192 0.306056690520469
0.150276396145335 2.10556905958152 1.04991166332086
-1.76046843526068 -0.847848256619800 -1.39650927000612
2.40627867540159 -1.85429687066287 2.18875135348104
3.37220631228473 -0.672033735569058 -2.22989467268539
1.49183514980389 -4.879170210682100E-002 -1.47118582849772
-1.19163503850745 0.423446053009343 -1.18248075663674
-1.00124243859621 0.335304157198175 0.238532085107213
0.959715050504569 -0.406714966753984 2.30241679452270
0.227705198848183 0.828945327877910 -0.847671356661643
0.267010109766664 -0.198072335215239 -1.44551835727250
0.615148844335731 -0.961501975326178 -0.331088619353235
0.248325796305524 -0.664532043903026 -0.551918355697213
0.484555236232300 1.24817987104610 -0.662405398712599
-0.868499285711678 1.57834955501557 -4.090748570726698E-003
0.104128455248851 -0.116035464526061 -0.678499369179640
-1.05028146416188 0.939872991351264 1.49241805936282
-0.416646215778626 -2.07750611670316 -0.123195850419534
-0.385898542001935 0.555107878801634 -1.065326577194566E-002
0.123800453352903 0.548398264461765 0.744616567486405
-0.635534743869130 1.34872755084777 0.934206633625946
0.440092785467907 1.26288681869168 -1.97835350798032
0.914579116099307 -7.860458509958122E-002 -0.513803935813240
-0.136071722690995 1.32428563407950 -0.537685332653014
0.411280731545022 0.440895434483077 -0.563739206482760
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.04144801097308 -14.4780821001764 13.8570302603576
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.314148840442882 9.92016675679707 -12.1594167607115
**************************************************
Configuration num. 241
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
5.845540866414563E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1750364743878 8.419174059108822E-002 -3.793955362097909E-002
-0.473062340518532 9.76196750836776 -0.341700237225052
0.327598789791791 0.533393270676784 13.1351619240702
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.53561577596823 0.554642304353378 0.912842150400546
2.28177742189884 0.751510867344009 5.84997642655092
3.88850823254815 3.04121222244471 2.50616195636758
1.48125356575893 2.99662173987909 4.10856055889524
4.86826794354930 0.663327957565945 7.28824814927396
2.49847487008577 0.887933774473895 12.1923569306366
4.09079202078360 3.01003214820344 9.06543759854685
1.61495035400151 3.24414011356499 10.5053493290999
4.49842023998696 5.52388776210434 0.874231891860755
1.94901971919800 5.51958545016096 5.82347057956833
3.66986867025102 7.86923229160898 2.31716860082854
1.27637050986318 7.92425543885260 4.13804030157586
4.73496798259238 5.34042899563042 7.19767566078382
2.40123204994430 5.75454401782460 12.1107084625041
3.81283525496080 7.95737156334137 8.69727570310317
1.41659664232772 8.01650321352168 10.2965030282464
9.87964066083213 0.606505847845458 0.893662144551747
7.50673969889422 0.716554992444015 5.88087039404196
9.04099202343600 2.98786635297110 2.43766963961122
6.60891220473690 2.94314205528883 3.97222850121300
10.0403452657720 0.888202494552438 7.57964865181024
7.52813776094579 0.975812705040008 12.5438550988908
8.86380968925612 3.22296685893835 9.15970024443374
6.57905155151631 3.28493499385553 10.8320381487023
9.66183563598426 5.37805147670530 0.709770801815159
7.15028998312741 5.49558041177592 5.45963284109442
8.91456072074751 7.90132637476788 2.30896523341871
6.44473530339708 8.03007158634811 3.89712878899812
9.50810594937413 5.68718873199666 7.34432337420777
7.30952593168634 5.83321875266382 12.2818048840367
8.89264178453883 8.17701860455134 8.85761181803838
6.51413111292648 8.26468216464629 10.5297742845250
4.03649999860118 4.60258824057736 2.21303064595534
2.20967568148679 2.27759159679726 5.32595296891248
4.35884415207484 2.07343612425143 1.22584071182754
1.48785647286956 4.60281103110125 4.53610615991590
2.26332156625699 2.93031559335309 2.67298372691090
1.19503562667537 0.210138395496596 0.426514832566091
3.96905706997904 5.60840340593712 12.6819642597990
4.39372917402889 4.55793544009985 8.59559477728996
2.17822217771256 2.43925558252294 11.8776477686046
4.60143316553600 2.14005501704514 7.78084468378283
2.24366608339287 4.78777833586631 10.8653032497937
2.39807380818944 2.75868571095151 9.26247295537455
1.38778716037335 0.649641085929199 7.18656194641742
3.45975997762425 5.03998102155436 6.17048374621901
3.68749001189344 9.42714713788122 1.94197505570671
1.93862086713890 7.08057442558003 5.39490376083863
4.10700761291915 7.10193914989503 0.989571219880453
1.34052967663896 9.53599344688773 4.24121124355708
2.04377140905076 7.49236773524902 2.72336526320482
0.913678725272148 4.81198574048607 6.784372274433693E-002
3.49470374558199 10.2938166371218 12.4531437145182
3.92031795104664 9.54179248943703 8.20230675781535
2.14973602214542 7.25984063305711 11.7122364055892
4.50471937640259 6.97690280191876 7.54968366493500
1.65843292106832 9.58726028848286 10.6484674768448
2.27798761647383 7.60241401845396 9.01944823622839
0.975286713860289 5.30619319551593 7.17513489322648
3.94740416681872 0.335127260646933 5.93564885633004
9.21419470068088 4.53373690755872 2.04799347326794
7.29380089423246 2.22623517547160 5.26746473207154
9.69811745898012 2.18012792977777 1.23187138436879
6.72407164484637 4.58984915852130 4.17890315609933
7.50860950914775 2.68293611807267 2.66439345019446
6.15102962472606 0.454459887861483 0.695500340824076
8.83978638980308 5.51871630790625 12.6852565971283
8.84989721244357 4.83020428469926 8.59716891195264
7.40921518607502 2.58689576762626 12.1067882849856
9.34453107505321 2.19310411568660 8.01161867888829
6.93019690922590 4.87802612955197 11.0413679065938
7.30580015871253 2.88876694596585 9.41591302581712
6.42301691757301 0.355548191125236 7.02344851514212
8.64057840337378 5.23421164464615 6.05826107826026
9.11358146304031 9.49621742995758 1.82559943902543
6.90722817329350 7.06883474016808 5.19837866408213
9.35506498187544 6.90785197383414 1.08140279974598
6.68270050007450 9.58374271661746 4.27357963403454
7.23089706996520 7.67015038184529 2.53959759433322
5.96986459065526 5.11384810061738 0.417226924947261
9.08914573601873 0.739170699788009 12.9173446981650
9.51445065077910 9.61741218481856 8.50046410526330
7.26230077977343 7.34919266394233 11.7065457603265
9.30946793592972 7.24512743327256 7.52981690059666
6.60574174300740 9.76034417886787 11.1124399742855
7.32306702527509 8.01605374876483 9.14171096691578
6.16361191762467 5.02619663101819 6.68042937850407
8.64254435054286 10.0377408774686 5.94624135458125
4.83672070522862 2.36907268263815 3.89173584845791
4.88529996570790 2.78611247084243 10.7245846007996
4.56685475108314 7.67478959438698 3.82655157404060
4.73325700943644 7.68912463767580 10.3363115444665
9.93986131146159 2.56117054158937 3.99211286104656
10.0311126337674 3.10241684548075 10.5962027317856
9.73626489574363 7.53270393835196 3.83801846683192
9.85184277917989 7.63540147576650 10.2681823816174
9.62868914646307 1.66083836733989 4.25951545846540
4.41703666763363 2.84380678344004 4.79985482579431
9.89003341965136 2.10507160284357 11.1064958806429
4.15246326833987 3.46971710575376 11.4284435787126
9.71966009768135 6.27719279636007 3.82999502315751
4.20836005175812 8.09375408678177 4.77062966449123
9.76156791030112 6.62815560218014 10.1165351466265
4.22513338211873 8.07951735472447 11.2821628682298
4.91723076642090 1.34446391191573 3.91410341468906
9.44165601480457 3.26137208407955 4.75806264276040
4.72348660384554 1.75232957488057 11.1540534130031
10.0440167957354 3.91488160120989 11.5403462784155
4.35889598951073 6.59676130268216 4.05026436923811
9.07455962764091 7.77989674660296 4.57552377595978
4.83620386957764 6.67878047601854 10.6072233301408
9.52208832196105 8.04235990423090 11.2538371175028
==================================================
Total energy (eV)
--------------------------------------------------
-810.877975592684
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.821793784397109 -2.26606892304609 1.23741402242748
1.95959225484541 -0.699174779625124 -1.94364074097943
-0.350878928718190 -1.93606406606558 -1.22874464287845
-0.932657441504683 1.69376714510735 -0.947146864805012
-0.802056084753813 -1.30512633375009 -0.456140787107290
-1.88860520087889 -0.618298408833034 1.98120802581619
-0.880867931368749 0.666072668095761 -9.371555326215072E-002
0.805416321714930 1.51166751544218 3.66070233405000
-1.60557094329102 -1.72841749840056 -0.471211821082529
-0.397505590665505 -1.10622647501567 0.276990666521406
-3.37115471117185 1.50458087071413 1.32791785557747
0.525846137891163 -1.26527936168252 -1.65848848134518
-4.01765932965923 1.97497407095328 1.67821550156994
0.820490508817066 -0.311590718295122 1.72846241123178
2.48507246684738 -0.268660536388134 0.333142125668331
0.891265793682522 -0.674564613713315 3.06340758287613
0.501001424023849 0.675670873646733 -1.08634202797726
1.86354531984635 0.422929571502531 -3.314515181320433E-002
1.91536251102775 8.194873820296701E-002 0.877241054327019
-0.914953052327081 0.550160221475720 0.108036183595044
-1.05983444289935 -3.97332231809485 -1.10452437080098
0.176362130273981 4.04865040601491 3.41021098917630
0.504810934458729 2.77567367285470 0.198533562792186
1.89624378737243 0.358405629396723 1.39100451700010
-1.03910701247310 -1.56423198586975 -0.933432465085324
-3.171984886969145E-002 -0.229867522577902 0.430355927464213
-1.25549586048503 1.05024628917812 -1.60754376333542
-2.00955940640350 -1.35401960260980 0.770851335668980
0.946161203621760 -1.86218572413312 0.322561105295087
0.475374839841458 0.388184735147988 4.406997854570652E-002
1.41611065010769 -0.393001355499776 -1.29156716553819
-1.42363581220910 -2.08697793361548 0.775654029494637
1.42386853522677 2.65028382572008 -1.57071324509093
0.938946253890037 -0.915421869966144 1.30725808615309
-1.33526442284556 2.97800586855020 0.581449885479623
-6.222118639591797E-002 0.431650364000017 0.516899797085120
-0.162594159677786 -0.767429831883804 0.607771624750404
0.627662606126550 -0.729719582814891 -1.18029395098988
-1.69400743957729 -0.452452744403531 -0.101927327755600
0.142242848810411 -0.356130342415004 5.739712372859278E-002
0.347797461922391 -0.103568478718383 -1.25258937577262
-0.275523689566238 1.51991180332556 0.318648686702082
-0.994990902795811 -1.74883412057402 -1.65958871643738
2.96673649636137 -0.770722695975991 -3.14940138894797
1.41054019423396 0.253237601914223 -0.452030750764715
1.13007355551126 -0.156885136613251 0.210525589885559
0.277353893549427 1.87521227423663 -1.63084297556870
-0.233230767239634 0.890542201533731 -4.368402195296051E-002
1.04294419172085 -1.31348592108876 -4.567502852028301E-002
0.217540380894729 1.08412069827681 1.78939346354200
1.16577689843959 0.156996399059101 5.427232880108958E-002
-0.750397918940632 0.512979330243901 1.20483002460929
0.540219096006280 0.284288704169415 -0.422012517824916
-0.271936877836394 -1.69516097281509 0.722032893773003
-1.17355728046495 2.25003908072850 -2.05729749114392
-9.014957010963705E-002 -0.232289680863519 0.225837664740882
0.153869016779736 1.32922838232698 0.468442176024488
-0.674963780317418 -0.339658780930750 -1.18484166085835
-0.844684056795810 -4.224263705002124E-002 -0.866549168582662
-1.27324571817622 0.620441716564030 1.55829791764354
0.855786446973223 1.46925748144066 -0.473893211822404
0.431408265455623 -0.364203380030809 1.37923915056830
0.211635821680439 -0.812590961640891 -1.13274174445109
0.317096555980087 -2.399690144519862E-003 0.320622325836465
-1.85558945519751 -0.869171555772708 -0.507200772899750
0.573857740778006 -1.45238470032427 -0.856252768941469
0.897464139944702 4.920468619290408E-002 0.668321734032535
1.14160651720098 -0.911537455000935 -4.208278580690471E-002
-0.447045049276326 -0.787536937215817 -1.15833232469608
-0.353481974307633 2.47114489436550 3.296168447964406E-003
-0.866272690958678 -0.504925032448162 -0.342448953323408
-0.173899212001097 -0.549383048145463 4.339284944995916E-002
0.675267890985503 0.233012823988707 0.212223459533388
-4.557434142489974E-002 -0.348090534824628 -1.37130229969013
-0.525057330471385 -2.36771733104549 2.26804867561049
0.268064916650333 0.668213165208552 -0.789212700121851
0.499208903747825 1.03866582617603 1.947508837027517E-002
-1.744697347472073E-002 -0.922135175523779 -1.09699244226336
1.55059411928343 1.851155896872014E-002 -0.592464682441432
1.21976590377271 0.268163191413909 0.321822244686376
-0.435865703394516 -0.457161885336026 -0.591254171780731
-0.724094619981302 1.07494554719689 -0.122870865200245
-0.609196927978290 0.716332649351394 -0.206014133732037
-0.615217593126993 1.57526616505726 1.09450623867926
-0.745581185127060 -1.17802967381347 -2.70344907505975
-0.586639000046247 0.662073359021579 -0.440063988391138
1.20255992918379 -0.398368050700804 -0.543298865356720
-1.43798147452400 1.44699368447835 0.714560131504060
1.16700251017009 3.92878055902656 0.403469420048796
-3.23920163127090 0.341244687884840 1.33085230765382
2.14809574630404 -1.57149748735554 1.10565478192328
0.499485049095768 2.66577276483001 0.422963459944243
-0.278447336642141 5.38511465635475 -0.563188795983494
-0.833955020453685 1.02623348888468 2.00164518324938
1.23541815524445 -4.36816298945567 -1.24671180978761
0.594349902180027 2.70216388677179 0.921253568888830
-0.816420730649525 -4.43545669837278 1.13576106234356
0.113419227573311 -0.552628647451105 6.882834311558517E-002
0.126319568103205 0.746594906476944 -0.435985831208068
1.98675537695114 -1.35802118342085 -1.45701528858911
0.111788146067719 2.93956846700609 3.524598290983678E-003
-0.388319505051850 0.625596390982538 -0.301140393784639
-0.237196849372586 -3.25112312454203 0.631784330858893
0.303883644735327 4.484949548185182E-002 -1.27215086868284
-0.397581119341796 -2.60759449638278 0.168674422448174
0.674169466874481 -0.699055163488289 -0.691902677730261
0.392280553228952 0.809213006419878 -0.619281197686596
-1.10488398774306 -1.71781985274851 -2.18099453687099
0.660240306701817 0.107209909463931 -0.133100713256150
-1.55348715530283 0.873582535760919 2.54437488163800
-4.172007695654775E-002 -2.00321557897978 -0.186564468653394
-0.165816243290425 -0.660240470957410 -0.486361021060925
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.56676947541292 24.3952594759994 14.3170331526991
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.15622979297137 8.72555362886287 -8.34826992924489
**************************************************
Configuration num. 242
==================================================
System name
--------------------------------------------------
4*(Si4O7-CH2) VASP MD PT continue on-the
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
112
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 56
C 8
H 16
==================================================
CTIFOR
--------------------------------------------------
5.845540866414563E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1985432873712 8.197586868980770E-002 -4.714102037182055E-002
-0.472409742226267 9.76395549970742 -0.313897527097550
0.328049806705352 0.534127612176655 13.1532455689880
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.51564155610301 0.597157123971998 0.891758929331386
2.35412180664318 0.847406209437626 5.82233035597168
3.84573532805139 3.12576189955462 2.46945298205099
1.44633262376173 3.08351108652899 4.08291985192342
4.91094377561997 0.643997173660041 7.34384768949986
2.39821064328112 0.913180193706470 12.2185792066072
3.97270207515238 2.98501054406328 9.10453375402961
1.67745468101480 3.26717407245220 10.5839457355396
4.48438640236197 5.45461786396734 0.868495798132752
1.88968686525971 5.53426324011561 5.84767818791541
3.59503140607274 7.96206827292515 2.31780933263717
1.26934645994696 7.94093093748715 4.08547937940188
4.71902008720995 5.36316082518507 7.29302459999219
2.39819880913397 5.77347649528142 12.2161855774622
3.84112859124558 7.99154069112778 8.68207662914312
1.48603590115775 7.99293453554077 10.5194445068560
9.89413007780470 0.624841686180176 0.848861807867166
7.58578888533535 0.634133254842206 5.90362170321790
9.07169187424228 3.03360429721886 2.45949871446045
6.63928248545463 2.90255224753837 4.00066670090796
10.0607331475209 0.812203739030384 7.50334464108045
7.49818924665527 1.01856827146212 12.6876382534335
8.84034745324385 3.25653941657452 9.15245836770971
6.58057095744642 3.28987573949491 10.8733724818209
9.62036541044797 5.33268238386229 0.634111916062201
7.14538499480018 5.49590874436669 5.48417350703016
8.97157691157399 7.93643027116503 2.29749828837656
6.42293064558555 8.04908292871271 3.91544729598913
9.55167551987077 5.59400633184539 7.32933177060653
7.35653107461115 5.81332379428277 12.3640582431316
8.92731600490860 8.18151837699343 8.91154716796864
6.46592742033524 8.17150926863038 10.6225866061201
4.11540030371145 4.78241654211282 2.25959828939326
2.31880353230775 2.35832034282282 5.31060145473488
4.31494798321066 2.32491647310606 1.18746147288599
1.41721921081997 4.70995963755709 4.55096545761159
2.18568995103508 2.86641913133694 2.69545594624281
1.27131575792702 0.199369610269046 0.466102387095329
3.92411615514230 5.67859838204659 12.7202406196981
4.40624309087995 4.46865425621405 8.54080694298520
2.23800944653812 2.49574035527689 11.8567187012443
4.53247803678126 2.15002786392234 7.81083482524267
2.26477030385843 4.76996206839586 10.9001499283134
2.40872688628803 2.79770401775105 9.16314106015003
1.43723430315223 0.634035901299370 7.15422230278199
3.42276250376454 5.04667936902948 6.25475758618659
3.62562356617337 9.54060937901816 1.88353183453606
1.87598367330877 7.16760443972877 5.48097576497926
4.16409409701617 7.09240020226561 1.04211693142947
1.38284860798551 9.53996676984512 4.41501116804272
2.14772829190866 7.59292427879085 2.71360538114528
0.956142297574400 4.94688912260966 0.162212817836081
3.99240505033494 0.562401088835952 12.6983945833979
3.92886267203763 9.48528846071081 8.23241653503404
2.06451808541947 7.32630713618591 11.7997072436369
4.51682021080383 6.92659430050358 7.61090399354917
1.64191133119005 9.65039461065846 10.7053823867354
2.21845018622733 7.68163848155796 9.04986993702395
0.964820663020896 5.25061178009306 7.17119300690695
3.83187987381462 0.318187164474556 6.18111010511172
9.27433050794660 4.60893322654489 2.04526185813287
7.37240836804002 2.19348625588063 5.41372080153404
9.71934773588830 2.20678208105375 1.22991355654305
6.83843715617830 4.54746018820695 4.22832077877687
7.48637304420027 2.54798625560485 2.58820355202685
6.05845376670592 0.153144710439463 0.676015460093457
8.90615114607218 5.43353294962771 12.6097599190272
8.79253668192252 4.77870421002245 8.56018663734338
7.33459494227359 2.52455142046060 12.1462041354401
9.37244182427138 2.24866186526086 7.98574665524237
6.74827394390259 4.88380910508659 11.0955482651613
7.27016353966142 2.76924834983622 9.46006423098524
5.92055165870429 10.0319947168545 6.61355369226785
8.79451220985437 5.20803226365319 5.84199285037570
9.28717485754863 9.39405199668959 1.87724564377018
6.91381102877701 7.05292906155495 5.15496423990729
9.43859444175266 6.85481795016722 1.11325459222189
6.81479791697744 9.58938912553979 4.23159809191506
7.37547580644906 7.75773231212409 2.65293354138741
6.01976180063382 5.16810234125364 0.449745485022944
9.11452503967514 0.717487444130728 12.9395331414888
9.42331932647883 9.76714069882783 8.54228129369457
7.37386667915726 7.30299097861152 11.7559953476485
9.25326159528209 7.21433044445474 7.61552597954441
6.62019694940857 9.70627089492130 11.1561635374448
7.28464860354516 8.00504014841916 9.10163794856811
6.21027657609835 4.85582585881434 6.72156463822818
9.09231527304298 0.341693770309570 6.28535043002040
4.81747438656665 2.47493069977622 3.94426227706342
4.79805642483148 2.73399799090099 10.7816767330603
4.64736276247179 7.68594066206483 3.78001998205249
4.74032746417734 7.71024654744707 10.2747072110254
9.82326575601854 2.65602662006353 4.03041443867342
9.94234187691643 3.22007603535561 10.5749751722500
9.71626826913567 7.49805367410604 3.90428510103659
9.90180355366073 7.59481915008837 10.3876213074756
9.84380952464371 1.57333345102280 4.07652353710868
4.40807101800996 2.79168299386579 4.96576100886338
9.78825543510490 2.39079639038417 11.2150698351635
4.41030183488803 3.48350836664458 11.5446796368741
9.57229898116341 6.42374830139549 4.12805426954162
4.17191558827517 8.30630116058141 4.60293477136749
9.81272568216711 6.45417982018269 10.3518919225891
4.16840398904399 8.34913282805791 11.0584074508225
4.72040736077798 1.36528929940327 4.02895026555701
9.31707900166313 3.04022884531202 4.91606187407974
4.70706797199805 1.70867911204852 11.1089356515660
9.51960773157589 4.01198288666891 11.1365768931861
4.62989778266388 6.69430659703683 4.28414293306021
9.41773030010290 8.03135366818049 4.73609240076288
4.48160708475905 6.68369467500316 10.2955367210064
9.38636464939891 7.91041920357036 11.3943288711931
==================================================
Total energy (eV)
--------------------------------------------------
-811.624911357972
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.909588985622380 0.983587367712536 -0.900342438904756
-3.138155635425946E-002 -1.37586402960831 0.776176706814900
-0.551086468711643 0.582520931159715 2.35933014829735
-1.88565988924906 1.51920422003189 2.65402483640100
-1.66845980617071 0.826797090088096 0.486359893329280
2.08183404235276 -0.392274367914230 1.27875701745296
3.57471850679041 1.05884955050605 -0.785154263572778
-2.00795905060187 1.47089805891415 -1.37194273291710
0.255721109054226 3.22659107072592 -0.573331254311037
1.98067881617706 1.04766427730869 0.531823619186872
3.40977255505370 5.071533611427231E-003 -0.923492086911689
0.322778054355843 -1.29121301703383 1.03293371077882
-0.964228162358508 -0.611358919937045 -2.02956224689396
-0.187795308293199 0.155212802979088 -1.49559886585389
-0.195818337244578 -2.21223225020884 1.20227802964439
-1.64573404360899 1.64929702391811 -3.42261798569791
1.84249310647671 -0.714113114939204 2.08637332923901
-1.53823969572837 1.83547340812741 -1.78028765405713
-1.07055725384625 0.586030886964635 9.611573004723735E-003
0.608970922176175 -0.150155351251763 1.20653653778067
-0.186473539629285 1.82436114282795 0.856504897751108
-0.181142660890589 -1.79403697028768 -1.95520537981381
-0.289041990679047 -1.26877884596625 -1.60563551099256
-1.00919708837738 -1.64948013856634 -0.794162043968884
0.838994768679030 0.342647872686323 0.880482712560534
1.48034400076021 -1.01926161872337 1.49895963674647
-1.06851185721137 -3.49489938546604 1.20558458568904
0.373343165404354 -0.537853222654492 -1.148413745857105E-002
-1.41638463674733 0.833286474230050 -0.916125695544520
-0.988775505268475 -0.147563381206831 -2.25177001842939
0.147094049810342 0.238737718916625 -0.180008013530329
1.69152050388136 -0.317640273540938 -1.37175099389378
-0.585611637049164 -2.29852502170689 0.716189618086203
-0.763907681289371 0.482740298542501 -0.655529000512516
0.643666698370003 -3.30856438901799 -2.26361276686127
9.519882809089571E-002 -1.32579245132614 -0.929922412997636
1.82257152762300 0.272025629271587 -1.30521486355281
-1.94379931615418 0.157186184162998 -0.169743150733648
-0.539972987910038 -1.22418541413641 -0.318829686227874
-0.308098510617875 -0.393222195339006 2.43496879237720
4.803568936492075E-002 -1.92333722063495 0.843828144171970
0.729012807270787 -0.622525982750586 0.108266226720404
-0.301168125154115 1.20768787912248 0.501240038065577
-2.74093611747538 -0.105152225951727 1.10481492107166
-0.850301579314269 0.676694374275337 -7.563814244379641E-002
0.381000892555794 0.396031759689090 -0.350581870826018
-0.448419669980114 0.315418487114049 0.569073686971127
-0.154572231226816 -0.569847322335556 -0.888242485405115
0.266215416637119 -0.772440741298400 0.224678457207321
-0.461113317877195 -0.200011938649064 -1.14931639144639
-3.61702636164070 -0.626578688445484 1.28342436603208
-1.34177854242660 -0.648100166882693 1.15989580859596
-0.248383833312764 1.39193014348295 0.977542726433741
0.397565636638892 1.00578586848462 0.143837094846249
1.76311122572776 -1.48925922798911 1.83491589186151
-5.182433108744790E-002 1.27809936061314 0.302576938828251
-0.403990479646191 -3.998240992474149E-002 6.043833631623214E-002
0.898502737452337 -9.095322639805578E-002 0.503693757914990
-1.09714760384907 -0.130281747061129 0.222489115060360
0.810664614104846 0.132692920511510 -0.899963028477778
-9.202715639048691E-002 -1.14953041970403 1.790816072394476E-002
-0.915284264257460 0.660954375419817 -1.23651241655458
0.390947471508129 -1.32845305311882 -0.799962928311055
-0.292709762758163 -1.07915653231556 -1.13789949213546
-0.557251572448035 0.455284596052553 0.751599177389513
1.03490141913171 0.828638757802103 0.118327205696739
0.183093982012244 -0.314689355562203 0.585414672971299
1.03712098066625 0.622761450082811 -0.745737385733693
-4.259949545117789E-002 0.555522607236280 3.406267363035057E-002
0.882670937155249 -0.108325060358512 -1.14265189653580
0.693846946813102 0.464270579749389 1.06351018596301
1.11964474939478 0.841301055819143 0.609378325864440
0.854057152505438 -0.117304809893269 0.633177531997969
-0.866413362448312 0.719702344893636 1.63584501448176
0.436786498938855 3.59506906130255 -1.73028179183975
-7.203792752315497E-002 0.168530471647238 0.260427716506941
-0.273746158161198 1.64022023787956 -0.233566814083954
-0.306812347908631 -0.323971048499310 -4.353765062070591E-002
-0.281699961490841 -0.628934812995862 -1.74885205034799
0.271270169247940 -0.325477329281826 0.811337916975258
-1.42645331799473 1.629613386985987E-002 -0.336175367995012
-0.866572342603281 -3.01989479068376 1.41008509935042
-1.25272780644596 0.907903148567401 -0.523216496661375
0.512119266222962 -0.877159110317941 -0.214148902396947
0.187613636116394 0.769531507324004 0.355483457361797
8.237253306925403E-002 0.752984038896868 1.81556415673724
-0.869724015410564 1.85580519782875 -0.335908784586546
1.10945814017609 -0.648158740875337 0.483140292278008
0.223945313719490 0.190537100801936 0.957049650776048
0.661779996471183 1.96639233084605 -0.355233822703842
-7.914893390707529E-002 0.536508542419195 1.55394739316148
-0.692862713138983 2.45979929415071 1.00835481899236
2.48925560586809 4.270199786321454E-002 0.259958977334404
2.16248208286328 0.161975324686663 -0.723752163735075
2.12005933454534 -1.10682499821699 -1.93365503673283
-0.816774666901958 -0.250995607199844 1.00731684534641
-0.187124167344802 -0.669876087957233 9.589815269030467E-002
0.532735463963447 0.170961932042972 -1.29359648138865
-0.334974726998704 -1.37562664623662 0.520976416909588
-0.204648522377949 -1.06373122557254 -0.704320414641004
0.276931395011382 0.339184640824055 -0.245149956253329
0.428002181371214 -0.199440813084845 -0.569392388517798
0.150876204659139 1.19617486435400 9.760021225810542E-002
0.615873434508045 -1.25207866725591 -0.823231398080015
5.537345369377667E-002 0.449627744350918 -0.491266444633639
9.673761477412464E-002 0.228613441379038 1.319304694681446E-002
1.750794533170693E-002 -0.296073521491371 0.261660252395159
6.185832009039142E-002 1.37160623467666 1.07858687312181
-0.489259292528426 1.448905158642216E-002 -0.801504740837096
-1.55978903831768 1.37711098876075 1.85137442075371
4.199346612501009E-002 -1.55020987624038 0.938618699566766
0.960288842310073 -0.408847924842660 -1.74897190358848
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.0239014970153 -11.7017462721425 12.5487611133553
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.2579846962548 -13.5336364111447 -1.95958948256898