iterations/neb0_image02_iter50.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848218973885 0.306923413896 0.0632146859005} Si1 1 0.0 1
14 {} {0.848517556435 0.385150430978 0.444827672245} Si2 2 0.0 1
14 {} {0.0980804881566 0.306873368831 0.193052316427} Si3 3 0.0 1
14 {} {0.0983092992157 0.3831389458 0.317886198755} Si4 4 0.0 1
14 {} {0.854675552821 0.540937257723 0.435602368662} Si5 5 0.0 1
14 {} {0.103146116991 0.537338608784 0.308169602874} Si6 6 0.0 1
14 {} {0.849957106483 0.458508179227 0.0647668229159} Si7 7 0.0 1
14 {} {0.844671322607 0.229109311445 0.442049950786} Si8 8 0.0 1
14 {} {0.0994522902431 0.458408135622 0.193072846292} Si9 9 0.0 1
14 {} {0.0946140414232 0.228394993876 0.314149798125} Si10 10 0.0 1
8 {} {0.358210857437 0.59246634302 0.51955891399} O1 11 0.0 1
14 {} {0.337657280404 0.656410624149 0.525072681302} Si11 12 0.0 1
8 {} {0.111530270576 0.589692637604 0.212397009923} O2 13 0.0 1
1 {} {0.0117912974939 0.593160722266 0.151986118973} H1 14 0.0 1
8 {} {0.333828572229 0.177742504567 0.541320443807} O3 15 0.0 1
1 {} {0.932965497804 0.17468658517 0.601764287058} H2 16 0.0 1
8 {} {0.0835812603121 0.176714303765 0.216013550871} O4 17 0.0 1
1 {} {0.18257206009 0.173275525667 0.155828491708} H3 18 0.0 1
14 {} {0.848456834077 0.307531749663 0.564460565885} Si12 19 0.0 1
14 {} {0.849152014486 0.38345479147 0.93906792582} Si13 20 0.0 1
14 {} {0.0985344214943 0.307866168739 0.693511799806} Si14 21 0.0 1
14 {} {0.099299592803 0.385982085957 0.812165879115} Si15 22 0.0 1
14 {} {0.850208159573 0.53724858143 0.948654774766} Si16 23 0.0 1
14 {} {0.100062187752 0.541189998763 0.823195750287} Si17 24 0.0 1
14 {} {0.850075991539 0.464031702054 0.562838763417} Si18 25 0.0 1
14 {} {0.844721963003 0.228337583136 0.942643844976} Si19 26 0.0 1
14 {} {0.0988679033171 0.464838110286 0.693226690271} Si20 27 0.0 1
14 {} {0.0947886181331 0.229157257244 0.814986708908} Si21 28 0.0 1
8 {} {0.361901516547 0.588720912227 0.0463720676521} O5 29 0.0 1
1 {} {0.261998062101 0.593373733464 0.106069350752} H4 30 0.0 1
8 {} {0.121173209101 0.597750083205 0.747695528263} O6 31 0.0 1
1 {} {0.0229891279045 0.62209327761 0.737678388398} H5 32 0.0 1
8 {} {0.333669851213 0.176707616201 0.0410541454502} O7 33 0.0 1
1 {} {0.932726625965 0.173361376915 0.101294426776} H6 34 0.0 1
8 {} {0.0838554214496 0.178225767275 0.714759914489} O8 35 0.0 1
1 {} {0.183205578445 0.174828431847 0.654691959431} H7 36 0.0 1
14 {} {0.348040852775 0.306891400327 0.0632488339514} Si22 37 0.0 1
14 {} {0.348500302008 0.385117963907 0.444635012781} Si23 38 0.0 1
14 {} {0.598116263403 0.306850213372 0.192888448174} Si24 39 0.0 1
14 {} {0.59872648791 0.383087662059 0.317768440343} Si25 40 0.0 1
14 {} {0.354913938887 0.538836211565 0.432453339527} Si26 41 0.0 1
14 {} {0.606143487119 0.537642725293 0.307965515909} Si27 42 0.0 1
14 {} {0.349643326769 0.458157240086 0.0661330149538} Si28 43 0.0 1
14 {} {0.344717660022 0.228989903335 0.441973017775} Si29 44 0.0 1
14 {} {0.600589219427 0.458553891162 0.193181573359} Si30 45 0.0 1
14 {} {0.594684618393 0.228430685174 0.314074661506} Si31 46 0.0 1
8 {} {0.848109253799 0.594880335402 0.522088982808} O9 47 0.0 1
1 {} {0.941765627266 0.621166759552 0.51948648344} H8 48 0.0 1
8 {} {0.613886605332 0.589528340442 0.211210199649} O10 49 0.0 1
1 {} {0.512840717677 0.593313514507 0.15187028371} H9 50 0.0 1
8 {} {0.833697878303 0.177937649157 0.54158213375} O11 51 0.0 1
1 {} {0.433000715042 0.174459986625 0.601549177595} H10 52 0.0 1
8 {} {0.583782501845 0.176745296125 0.215960304239} O12 53 0.0 1
1 {} {0.682718343907 0.17333198168 0.155722316217} H11 54 0.0 1
14 {} {0.348367952956 0.30746717919 0.564272678479} Si32 55 0.0 1
14 {} {0.349027672203 0.383441625819 0.939413749951} Si33 56 0.0 1
14 {} {0.598357798134 0.307717333853 0.693413117087} Si34 57 0.0 1
14 {} {0.598992104286 0.385615148049 0.812284989074} Si35 58 0.0 1
14 {} {0.347898604208 0.536559484648 0.950775001033} Si36 59 0.0 1
14 {} {0.597060633957 0.538697324055 0.825109766091} Si37 60 0.0 1
14 {} {0.348988832019 0.463578170468 0.563561997044} Si38 61 0.0 1
14 {} {0.344697796179 0.228312363145 0.942734265101} Si39 62 0.0 1
14 {} {0.59963942439 0.463863533788 0.69218341152} Si40 63 0.0 1
14 {} {0.594690619308 0.22911086313 0.814964162129} Si41 64 0.0 1
8 {} {0.861672914373 0.589528180755 0.0444071525666} O13 65 0.0 1
1 {} {0.761920725173 0.593646082034 0.104885221207} H12 66 0.0 1
8 {} {0.59370180476 0.593714694618 0.743487685671} O14 67 0.0 1
14 {} {0.600639050579 0.657877728193 0.742818713221} Si42 68 0.0 1
8 {} {0.833806068063 0.176754189726 0.0410154843719} O15 69 0.0 1
1 {} {0.432639078274 0.173298917341 0.101272951587} H13 70 0.0 1
8 {} {0.583741865993 0.178133715372 0.714893352691} O16 71 0.0 1
1 {} {0.683068880181 0.174813356329 0.654778848243} H14 72 0.0 1
7 {} {0.460233787542 0.682906293917 0.638124068735} N 73 0.0 1
1 {} {0.454597051416 0.724052661999 0.640628352573} H16 74 0.0 1
9 {} {0.801858182933 0.67380442561 0.721260527506} F4 75 0.0 1
9 {} {0.375623308547 0.680338050685 0.391811352696} F5 76 0.0 1
9 {} {0.560656437264 0.680711397031 0.877096319734} F3 77 0.0 1
9 {} {0.131961144923 0.669114866754 0.543121786484} F1 78 0.0 1
9 {} {0.438006237106 0.792246947529 0.65620397246} F2 79 0.0 1
9 {} {0.572849928495 0.781576887036 0.540838459209} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
70 63 0 0
45 38 0 0
21 19 0 0
58 42 0 0
3 1 0 0
27 20 0 0
22 6 0 0
56 54 0 0
37 3 0 0
60 26 0 1
62 24 0 1
17 16 0 0
54 43 0 0
45 43 0 0
27 25 0 0
26 21 0 0
40 10 0 0
44 6 0 0
77 11 0 0
61 36 0 0
2 0 0 0
38 0 0 0
57 19 0 0
13 12 0 0
25 0 0 0
47 46 0 0
75 11 0 0
62 60 0 1
24 1 0 0
18 7 0 0
54 37 0 0
29 28 0 0
57 56 0 0
56 18 0 0
58 28 0 0
42 8 0 0
39 38 0 0
67 66 0 0
66 59 0 0
3 2 0 0
57 55 0 0
19 0 0 0
61 27 0 0
63 25 0 0
49 48 0 0
54 20 0 0
68 33 0 0
44 39 0 0
62 57 0 0
68 25 0 0
8 6 0 0
53 52 0 0
52 45 0 0
45 7 0 0
72 11 0 0
50 7 0 0
72 67 0 0
35 34 0 0
48 41 0 0
11 10 0 0
8 5 0 0
39 1 0 0
61 32 0 0
51 14 0 0
50 15 0 0
21 20 0 0
79 78 0 0
63 61 0 0
55 42 0 0
38 36 0 0
31 30 0 0
26 24 0 1
65 64 0 0
43 9 0 0
76 67 0 0
18 1 0 0
8 3 0 0
9 7 0 0
55 21 0 0
19 6 0 0
44 42 0 0
36 2 0 0
63 56 0 0
44 41 0 0
71 70 0 0
16 9 0 0
9 2 0 0
69 32 0 0
39 37 0 0
64 22 0 0
34 27 0 0
20 18 0 0
55 36 0 0
43 14 0 0
46 4 0 0
30 23 0 0
60 37 0 0
12 5 0 0
74 67 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 70 63 {0 0 0} 0
1 45 38 {0 0 0} 0
2 19 21 {1 0 0} 0
3 42 58 {0 0 -1} 0
4 3 1 {-1 0 0} 0
5 20 27 {0 0 0} 0
6 22 6 {0 0 1} 0
7 56 54 {0 0 0} 0
8 3 37 {0 0 0} 0
9 26 60 {0 0 0} 0
10 62 24 {0 0 0} 0
11 17 16 {0 0 0} 0
12 54 43 {0 0 0} 0
13 43 45 {0 0 0} 0
14 25 27 {1 0 0} 0
15 26 21 {0 0 0} 0
16 40 10 {0 0 0} 0
17 44 6 {0 0 0} 0
18 11 77 {0 0 0} 0
19 61 36 {0 0 1} 0
20 0 2 {1 0 0} 0
21 0 38 {0 0 0} 0
22 57 19 {0 0 0} 0
23 13 12 {0 0 0} 0
24 25 0 {0 0 1} 0
25 47 46 {0 0 0} 0
26 75 11 {0 0 0} 0
27 62 60 {0 0 0} 0
28 1 24 {0 0 0} 0
29 7 18 {0 0 0} 0
30 37 54 {0 0 0} 0
31 28 29 {0 0 0} 0
32 57 56 {0 0 0} 0
33 18 56 {0 0 0} 0
34 28 58 {0 0 -1} 0
35 8 42 {0 0 0} 0
36 38 39 {0 0 0} 0
37 67 66 {0 0 0} 0
38 59 66 {0 0 0} 0
39 3 2 {0 0 0} 0
40 57 55 {0 0 0} 0
41 0 19 {0 0 -1} 0
42 27 61 {0 0 0} 0
43 63 25 {0 0 0} 0
44 48 49 {0 0 0} 0
45 54 20 {0 0 0} 0
46 68 33 {0 0 0} 0
47 39 44 {0 0 0} 0
48 62 57 {0 0 0} 0
49 25 68 {0 0 1} 0
50 6 8 {1 0 0} 0
51 53 52 {0 0 0} 0
52 45 52 {0 0 0} 0
53 45 7 {0 0 0} 0
54 72 11 {0 0 0} 0
55 50 7 {0 0 0} 0
56 72 67 {0 0 0} 0
57 34 35 {0 0 0} 0
58 41 48 {0 0 0} 0
59 10 11 {0 0 0} 0
60 8 5 {0 0 0} 0
61 1 39 {0 0 0} 0
62 61 32 {0 0 1} 0
63 14 51 {0 0 0} 0
64 50 15 {0 0 0} 0
65 20 21 {0 0 0} 0
66 78 79 {0 0 0} 0
67 63 61 {0 0 0} 0
68 55 42 {0 0 1} 0
69 38 36 {0 0 0} 0
70 30 31 {0 0 0} 0
71 26 24 {-1 0 0} 0
72 64 65 {0 0 0} 0
73 9 43 {0 0 0} 0
74 76 67 {0 0 0} 0
75 1 18 {0 0 0} 0
76 8 3 {0 0 0} 0
77 7 9 {1 0 0} 0
78 55 21 {0 0 0} 0
79 19 6 {0 0 1} 0
80 44 42 {0 0 0} 0
81 36 2 {0 0 0} 0
82 56 63 {0 0 0} 0
83 41 44 {0 0 0} 0
84 70 71 {0 0 0} 0
85 16 9 {0 0 0} 0
86 2 9 {0 0 0} 0
87 69 32 {0 0 0} 0
88 39 37 {0 0 0} 0
89 22 64 {0 0 1} 0
90 27 34 {0 0 0} 0
91 20 18 {-1 0 0} 0
92 55 36 {0 0 1} 0
93 43 14 {0 0 0} 0
94 46 4 {0 0 0} 0
95 23 30 {0 0 0} 0
96 60 37 {0 0 0} 0
97 12 5 {0 0 0} 0
98 67 74 {0 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end