iterations/neb0_image07_iter67.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.84924621347 0.307587952254 0.0631368901839} Si1 1 0.0 1
14 {} {0.849635762015 0.385254244828 0.444925990449} Si2 2 0.0 1
14 {} {0.099323099794 0.307435306424 0.193229000606} Si3 3 0.0 1
14 {} {0.0995890290875 0.383621463652 0.318503273947} Si4 4 0.0 1
14 {} {0.857914982501 0.540720371814 0.438438866203} Si5 5 0.0 1
14 {} {0.10500539505 0.538156430767 0.307434686457} Si6 6 0.0 1
14 {} {0.852441999766 0.459057187781 0.0644904711487} Si7 7 0.0 1
14 {} {0.845400140861 0.229648860649 0.442244141397} Si8 8 0.0 1
14 {} {0.100596223317 0.458871785109 0.194164651227} Si9 9 0.0 1
14 {} {0.0953073530561 0.228935714546 0.314007271608} Si10 10 0.0 1
8 {} {0.368317523493 0.596628715958 0.513198280855} O1 11 0.0 1
14 {} {0.345975165099 0.662081676599 0.517060461811} Si11 12 0.0 1
8 {} {0.110248210909 0.589862894153 0.210884801374} O2 13 0.0 1
1 {} {0.0106830603899 0.593105701152 0.150221295874} H1 14 0.0 1
8 {} {0.334579975997 0.178518196699 0.540898553438} O3 15 0.0 1
1 {} {0.933473383268 0.175091999619 0.601337614991} H2 16 0.0 1
8 {} {0.0843259577153 0.177210761471 0.216117167644} O4 17 0.0 1
1 {} {0.183157826432 0.173713673686 0.155821003239} H3 18 0.0 1
14 {} {0.849477890071 0.307908054654 0.564907961136} Si12 19 0.0 1
14 {} {0.850606377557 0.384134344683 0.938796153891} Si13 20 0.0 1
14 {} {0.0997134075798 0.309059802376 0.694062447152} Si14 21 0.0 1
14 {} {0.10016732499 0.38754644417 0.811564337021} Si15 22 0.0 1
14 {} {0.850696388371 0.538027916261 0.948745364815} Si16 23 0.0 1
14 {} {0.105353241145 0.542546530447 0.827336235687} Si17 24 0.0 1
14 {} {0.850939427266 0.463837506682 0.563144176859} Si18 25 0.0 1
14 {} {0.845454966401 0.228908204806 0.942673112813} Si19 26 0.0 1
14 {} {0.0999480063274 0.466758252774 0.694002358812} Si20 27 0.0 1
14 {} {0.0956868487511 0.230088010143 0.814761106775} Si21 28 0.0 1
8 {} {0.365281218856 0.588637580326 0.0482122471926} O5 29 0.0 1
1 {} {0.263531920189 0.594132427863 0.105701608622} H4 30 0.0 1
8 {} {0.144027367321 0.600141148762 0.763911878443} O6 31 0.0 1
1 {} {0.0504880945073 0.619739917242 0.721190532076} H5 32 0.0 1
8 {} {0.334332466282 0.177247139959 0.0410297442502} O7 33 0.0 1
1 {} {0.933359018263 0.173799385124 0.101077860029} H6 34 0.0 1
8 {} {0.0845722524923 0.179261843927 0.714375921989} O8 35 0.0 1
1 {} {0.183939984024 0.175665907262 0.654403815562} H7 36 0.0 1
14 {} {0.349052177429 0.307408847061 0.0630121875239} Si22 37 0.0 1
14 {} {0.349355021401 0.386389750203 0.445022383189} Si23 38 0.0 1
14 {} {0.598901957635 0.307773961302 0.193347518713} Si24 39 0.0 1
14 {} {0.599646934777 0.384015494655 0.318602361854} Si25 40 0.0 1
14 {} {0.357968793722 0.541998153102 0.434244644766} Si26 41 0.0 1
14 {} {0.609453132002 0.538305088755 0.307289384079} Si27 42 0.0 1
14 {} {0.351890086902 0.457998424138 0.0682194212892} Si28 43 0.0 1
14 {} {0.345294640367 0.22990575394 0.442080060694} Si29 44 0.0 1
14 {} {0.603984879685 0.459002238315 0.193239692266} Si30 45 0.0 1
14 {} {0.595344394674 0.229171272012 0.313994706034} Si31 46 0.0 1
8 {} {0.863233476078 0.591668590332 0.533204601315} O9 47 0.0 1
1 {} {0.935414589437 0.622838536529 0.514711943811} H8 48 0.0 1
8 {} {0.615045934677 0.590651258242 0.212542728123} O10 49 0.0 1
1 {} {0.51360745235 0.594083222149 0.153089696677} H9 50 0.0 1
8 {} {0.83437513617 0.178243770995 0.5410288181} O11 51 0.0 1
1 {} {0.433784987094 0.174896455701 0.600932685947} H10 52 0.0 1
8 {} {0.584569780751 0.177484926905 0.215958458294} O12 53 0.0 1
1 {} {0.683436734765 0.174013716053 0.155667212306} H11 54 0.0 1
14 {} {0.348937855692 0.308523491583 0.563993669577} Si32 55 0.0 1
14 {} {0.349420700326 0.384000004619 0.939430172292} Si33 56 0.0 1
14 {} {0.598770750291 0.30825205433 0.693472107792} Si34 57 0.0 1
14 {} {0.599653958323 0.386196452664 0.812509601162} Si35 58 0.0 1
14 {} {0.352219383424 0.536191767612 0.953711044082} Si36 59 0.0 1
14 {} {0.598496012539 0.539837659381 0.824251367712} Si37 60 0.0 1
14 {} {0.34925584763 0.46519368285 0.563272454341} Si38 61 0.0 1
14 {} {0.345495326823 0.228824879695 0.942794766736} Si39 62 0.0 1
14 {} {0.599795918655 0.464495883701 0.69242529352} Si40 63 0.0 1
14 {} {0.595317834119 0.229557005783 0.814636396063} Si41 64 0.0 1
8 {} {0.860380759583 0.590118957296 0.0447449349643} O13 65 0.0 1
1 {} {0.760743532189 0.594411895856 0.10508186355} H12 66 0.0 1
8 {} {0.596843318245 0.595424083383 0.745468164838} O14 67 0.0 1
14 {} {0.595233865118 0.660010036014 0.744386763543} Si42 68 0.0 1
8 {} {0.834479811383 0.177276160942 0.040820601649} O15 69 0.0 1
1 {} {0.433270348997 0.173857649347 0.101272598382} H13 70 0.0 1
8 {} {0.584618274384 0.17859708804 0.714631592716} O16 71 0.0 1
1 {} {0.683836626434 0.175239649053 0.654438436102} H14 72 0.0 1
7 {} {0.442398952209 0.687401287093 0.649371634377} N 73 0.0 1
1 {} {0.431294789952 0.75601859431 0.661173417215} H16 74 0.0 1
9 {} {0.789981883941 0.678729872249 0.714756746112} F4 75 0.0 1
9 {} {0.303086005458 0.680884888692 0.378402739713} F5 76 0.0 1
9 {} {0.545309992562 0.680549634202 0.878898051754} F3 77 0.0 1
9 {} {0.138260575994 0.667013220607 0.563464734458} F1 78 0.0 1
9 {} {0.428829116463 0.793957201449 0.66540170768} F2 79 0.0 1
9 {} {0.572953641278 0.685078398619 0.489240645481} 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
79 11 0 0
45 38 0 0
21 19 0 0
78 73 0 0
58 42 0 0
3 1 0 0
27 20 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 2
77 11 0 0
61 36 0 0
38 0 0 0
2 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
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
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 11 79 {0 0 0} 0
2 45 38 {0 0 0} 0
3 19 21 {1 0 0} 0
4 73 78 {0 0 0} 0
5 42 58 {0 0 -1} 0
6 3 1 {-1 0 0} 0
7 20 27 {0 0 0} 0
8 56 54 {0 0 0} 0
9 3 37 {0 0 0} 0
10 26 60 {0 0 0} 0
11 62 24 {0 0 0} 0
12 17 16 {0 0 0} 0
13 54 43 {0 0 0} 0
14 43 45 {0 0 0} 0
15 25 27 {1 0 0} 0
16 26 21 {0 0 0} 0
17 40 10 {0 0 0} 0
18 44 6 {0 0 0} 0
19 11 77 {0 0 0} 0
20 61 36 {0 0 1} 0
21 0 38 {0 0 0} 0
22 0 2 {1 0 0} 0
23 57 19 {0 0 0} 0
24 13 12 {0 0 0} 0
25 25 0 {0 0 1} 0
26 47 46 {0 0 0} 0
27 75 11 {0 0 0} 0
28 62 60 {0 0 0} 0
29 1 24 {0 0 0} 0
30 7 18 {0 0 0} 0
31 37 54 {0 0 0} 0
32 28 29 {0 0 0} 0
33 57 56 {0 0 0} 0
34 18 56 {0 0 0} 0
35 28 58 {0 0 -1} 0
36 8 42 {0 0 0} 0
37 38 39 {0 0 0} 0
38 67 66 {0 0 0} 0
39 59 66 {0 0 0} 0
40 3 2 {0 0 0} 0
41 57 55 {0 0 0} 0
42 0 19 {0 0 -1} 0
43 27 61 {0 0 0} 0
44 63 25 {0 0 0} 0
45 48 49 {0 0 0} 0
46 54 20 {0 0 0} 0
47 68 33 {0 0 0} 0
48 39 44 {0 0 0} 0
49 62 57 {0 0 0} 0
50 25 68 {0 0 1} 0
51 6 8 {1 0 0} 0
52 53 52 {0 0 0} 0
53 45 52 {0 0 0} 0
54 45 7 {0 0 0} 0
55 72 11 {0 0 0} 0
56 50 7 {0 0 0} 0
57 72 67 {0 0 0} 0
58 34 35 {0 0 0} 0
59 41 48 {0 0 0} 0
60 10 11 {0 0 0} 0
61 8 5 {0 0 0} 0
62 1 39 {0 0 0} 0
63 61 32 {0 0 1} 0
64 14 51 {0 0 0} 0
65 50 15 {0 0 0} 0
66 20 21 {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 70 71 {0 0 0} 0
84 16 9 {0 0 0} 0
85 2 9 {0 0 0} 0
86 69 32 {0 0 0} 0
87 39 37 {0 0 0} 0
88 22 64 {0 0 1} 0
89 27 34 {0 0 0} 0
90 20 18 {-1 0 0} 0
91 55 36 {0 0 1} 0
92 43 14 {0 0 0} 0
93 46 4 {0 0 0} 0
94 23 30 {0 0 0} 0
95 60 37 {0 0 0} 0
96 12 5 {0 0 0} 0
97 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