./iterations/neb0_image07_iter24.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 {} {0.849088448045 0.307650251507 0.0627630570387} Si1 1 0.0 1
14 {} {0.849666088373 0.385227038132 0.44459504885} Si2 2 0.0 1
14 {} {0.0990087621202 0.307387340903 0.192611683611} Si3 3 0.0 1
14 {} {0.0989527988126 0.383478945596 0.317463683053} Si4 4 0.0 1
14 {} {0.858499502619 0.54218552097 0.437813253103} Si5 5 0.0 1
14 {} {0.10305989598 0.537666653206 0.306259567541} Si6 6 0.0 1
14 {} {0.847474405408 0.458972305874 0.0662424761886} Si7 7 0.0 1
14 {} {0.845443777976 0.229733750771 0.442160097423} Si8 8 0.0 1
14 {} {0.0993543634226 0.45860022142 0.192232261056} Si9 9 0.0 1
14 {} {0.0952320848464 0.228985343426 0.313808006135} Si10 10 0.0 1
8 {} {0.360627738488 0.59659625489 0.514878083498} O1 11 0.0 1
14 {} {0.336801249073 0.661954895534 0.519638292829} Si11 12 0.0 1
8 {} {0.112284236391 0.589541443746 0.210170159539} O2 13 0.0 1
1 {} {0.0128699351999 0.593788205525 0.1500533439} H1 14 0.0 1
8 {} {0.334461242545 0.178011586823 0.540619375805} O3 15 0.0 1
1 {} {0.933408356354 0.175160313888 0.601232904284} H2 16 0.0 1
8 {} {0.0841337707988 0.177248053739 0.215974252385} O4 17 0.0 1
1 {} {0.183148695363 0.173764677678 0.155845736684} H3 18 0.0 1
14 {} {0.849594173773 0.307978593543 0.564879620832} Si12 19 0.0 1
14 {} {0.849362441831 0.384385481866 0.939309149506} Si13 20 0.0 1
14 {} {0.0992807922383 0.308997294532 0.694324554879} Si14 21 0.0 1
14 {} {0.100069111872 0.387340376281 0.812775932553} Si15 22 0.0 1
14 {} {0.85010387344 0.537146074638 0.949643204464} Si16 23 0.0 1
14 {} {0.100762190546 0.542771224804 0.823574431819} Si17 24 0.0 1
14 {} {0.85084498285 0.464216100535 0.560813449021} Si18 25 0.0 1
14 {} {0.845488969817 0.228983869681 0.942610487728} Si19 26 0.0 1
14 {} {0.10011357613 0.465360498639 0.690775238338} Si20 27 0.0 1
14 {} {0.095596229053 0.230079349123 0.814887480179} Si21 28 0.0 1
8 {} {0.363542277648 0.589088513279 0.0463291413183} O5 29 0.0 1
1 {} {0.263226266023 0.593740881816 0.105934003391} H4 30 0.0 1
8 {} {0.121986305522 0.602821023617 0.776316626194} O6 31 0.0 1
1 {} {0.0760981866439 0.624470123833 0.710618712901} H5 32 0.0 1
8 {} {0.334324843513 0.177417689519 0.0410594461635} O7 33 0.0 1
1 {} {0.933399403437 0.173912751665 0.101102851116} H6 34 0.0 1
8 {} {0.0845000830925 0.179393533074 0.714121274364} O8 35 0.0 1
1 {} {0.184018952609 0.175725410881 0.654316704444} H7 36 0.0 1
14 {} {0.349105586939 0.307641286314 0.0628663258438} Si22 37 0.0 1
14 {} {0.349660857341 0.38487339008 0.443574728585} Si23 38 0.0 1
14 {} {0.599161326418 0.307838142995 0.192578712815} Si24 39 0.0 1
14 {} {0.600282324419 0.383852837358 0.317947950241} Si25 40 0.0 1
14 {} {0.353224515831 0.541553617425 0.434356370096} Si26 41 0.0 1
14 {} {0.607103412433 0.539894709191 0.310161041895} Si27 42 0.0 1
14 {} {0.352887201984 0.458925996592 0.0680127978058} Si28 43 0.0 1
14 {} {0.345245732089 0.229456779044 0.441974292861} Si29 44 0.0 1
14 {} {0.601641817911 0.460156260272 0.197369393625} Si30 45 0.0 1
14 {} {0.595410220653 0.229354004255 0.31395151194} Si31 46 0.0 1
8 {} {0.862085787332 0.592472451218 0.533951689753} O9 47 0.0 1
1 {} {0.947925484313 0.621195955151 0.5268057706} H8 48 0.0 1
8 {} {0.613987832685 0.591136115127 0.212189202566} O10 49 0.0 1
1 {} {0.51457964233 0.594499904133 0.151245793652} H9 50 0.0 1
8 {} {0.83422874301 0.178372226413 0.541009875769} O11 51 0.0 1
1 {} {0.433497747917 0.17468039013 0.600880895574} H10 52 0.0 1
8 {} {0.584556074425 0.177681648009 0.215915944481} O12 53 0.0 1
1 {} {0.683504908387 0.174130959708 0.155742325831} H11 54 0.0 1
14 {} {0.348782913855 0.307738109124 0.564747822535} Si32 55 0.0 1
14 {} {0.350512802301 0.384483031477 0.939891652818} Si33 56 0.0 1
14 {} {0.599148973211 0.308390992274 0.693463722342} Si34 57 0.0 1
14 {} {0.599878693799 0.386482548495 0.812090238852} Si35 58 0.0 1
14 {} {0.351375460103 0.536970761806 0.951478587589} Si36 59 0.0 1
14 {} {0.599705420498 0.539880225572 0.823850681051} Si37 60 0.0 1
14 {} {0.350975432574 0.463700778172 0.561988329356} Si38 61 0.0 1
14 {} {0.345576177971 0.228976698364 0.942729183191} Si39 62 0.0 1
14 {} {0.601191046932 0.464757634852 0.691562133746} Si40 63 0.0 1
14 {} {0.595465636397 0.229713747627 0.814741126357} Si41 64 0.0 1
8 {} {0.862050629815 0.589747007739 0.0435632681279} O13 65 0.0 1
1 {} {0.763484284887 0.593950830816 0.104512111841} H12 66 0.0 1
8 {} {0.595180762682 0.595138506004 0.743677642938} O14 67 0.0 1
14 {} {0.601438604472 0.660029363603 0.745092334753} Si42 68 0.0 1
8 {} {0.83442030976 0.177427655589 0.040934121651} O15 69 0.0 1
1 {} {0.433358380861 0.174001448752 0.101199900527} H13 70 0.0 1
8 {} {0.584326971454 0.178850653097 0.714491994397} O16 71 0.0 1
1 {} {0.68366611886 0.17544122505 0.65444485595} H14 72 0.0 1
7 {} {0.449008738711 0.685502000593 0.645812354687} N 73 0.0 1
1 {} {0.439372637553 0.75024225779 0.651409419482} H16 74 0.0 1
9 {} {0.797577664446 0.679272142348 0.719634535141} F4 75 0.0 1
9 {} {0.289455573268 0.676702586797 0.379828683095} F5 76 0.0 1
9 {} {0.545732697907 0.68070277026 0.879072597942} F3 77 0.0 1
9 {} {0.128647846486 0.667142864636 0.576523582944} F1 78 0.0 1
9 {} {0.434832350497 0.788817611877 0.661433805146} F2 79 0.0 1
9 {} {0.57695939067 0.692872577957 0.487788414821} 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