iterations/neb0_image05_iter24.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848615123255 0.307311818908 0.0631372331844} Si1 1 0.0 1
14 {} {0.849169894486 0.385163317455 0.444477180934} Si2 2 0.0 1
14 {} {0.0985650799074 0.307119769488 0.192630965496} Si3 3 0.0 1
14 {} {0.0986092962068 0.383304937239 0.31772628883} Si4 4 0.0 1
14 {} {0.856752108984 0.541502363083 0.436503367545} Si5 5 0.0 1
14 {} {0.102940509491 0.537374319294 0.307130659894} Si6 6 0.0 1
14 {} {0.847700659881 0.458617484969 0.0662456206487} Si7 7 0.0 1
14 {} {0.845104529202 0.22948152081 0.441998334471} Si8 8 0.0 1
14 {} {0.0993207316753 0.458435600587 0.191898140022} Si9 9 0.0 1
14 {} {0.0949399434703 0.228713016608 0.314074984769} Si10 10 0.0 1
8 {} {0.358411473288 0.594638310166 0.517758597533} O1 11 0.0 1
14 {} {0.323593932126 0.657372479738 0.52114252512} Si11 12 0.0 1
8 {} {0.111879106437 0.589781122831 0.211394821855} O2 13 0.0 1
1 {} {0.0124919457144 0.593504015212 0.150766378768} H1 14 0.0 1
8 {} {0.334050959978 0.17790278225 0.540958147529} O3 15 0.0 1
1 {} {0.933194447372 0.174938867799 0.60148256632} H2 16 0.0 1
8 {} {0.0837382353848 0.177008466169 0.215924491897} O4 17 0.0 1
1 {} {0.18287647975 0.173526224557 0.155832167682} H3 18 0.0 1
14 {} {0.849004001283 0.307798937294 0.564824026143} Si12 19 0.0 1
14 {} {0.849219773431 0.383960907873 0.939128024977} Si13 20 0.0 1
14 {} {0.0987679229901 0.308424604426 0.693908695934} Si14 21 0.0 1
14 {} {0.099682755367 0.386553329651 0.812729337774} Si15 22 0.0 1
14 {} {0.847944484231 0.537157219152 0.94876306045} Si16 23 0.0 1
14 {} {0.0989014141683 0.542860976132 0.824124712832} Si17 24 0.0 1
14 {} {0.850412672141 0.463985011307 0.562026407962} Si18 25 0.0 1
14 {} {0.845149832311 0.228687478139 0.94248764113} Si19 26 0.0 1
14 {} {0.0991428292478 0.464643761419 0.691115398305} Si20 27 0.0 1
14 {} {0.0952263369403 0.229657816311 0.815020603444} Si21 28 0.0 1
8 {} {0.36306949752 0.588932546044 0.0462648845586} O5 29 0.0 1
1 {} {0.262653800429 0.593517896924 0.105653677318} H4 30 0.0 1
8 {} {0.133232121058 0.600935699085 0.761999895329} O6 31 0.0 1
1 {} {0.0457986344973 0.623062202675 0.7241985975} H5 32 0.0 1
8 {} {0.333872418085 0.177094565779 0.0411050736115} O7 33 0.0 1
1 {} {0.933060313054 0.173646863822 0.101193728935} H6 34 0.0 1
8 {} {0.0840745501942 0.178859778158 0.714358865531} O8 35 0.0 1
1 {} {0.183621529191 0.175313143438 0.654482440927} H7 36 0.0 1
14 {} {0.348664673293 0.307300815253 0.0632012726274} Si22 37 0.0 1
14 {} {0.349303425818 0.384847874604 0.443742038918} Si23 38 0.0 1
14 {} {0.598695541634 0.307431207195 0.192676937036} Si24 39 0.0 1
14 {} {0.599716621398 0.383514480436 0.318118219106} Si25 40 0.0 1
14 {} {0.353689227024 0.539656270317 0.43282747829} Si26 41 0.0 1
14 {} {0.606786002959 0.538795190213 0.309341661295} Si27 42 0.0 1
14 {} {0.351725794273 0.458615119633 0.0675366421648} Si28 43 0.0 1
14 {} {0.345028303979 0.229237873256 0.441791745401} Si29 44 0.0 1
14 {} {0.600772371572 0.459299476764 0.195294599439} Si30 45 0.0 1
14 {} {0.595119311959 0.228954720926 0.314123055753} Si31 46 0.0 1
8 {} {0.854277025282 0.593876656263 0.528970539871} O9 47 0.0 1
1 {} {0.944979631737 0.620941245095 0.522952427647} H8 48 0.0 1
8 {} {0.613499840914 0.590541239653 0.211965526814} O10 49 0.0 1
1 {} {0.513784508837 0.593873138991 0.151102326221} H9 50 0.0 1
8 {} {0.833872454978 0.178207312737 0.54132348246} O11 51 0.0 1
1 {} {0.433226509358 0.17456058769 0.601178827194} H10 52 0.0 1
8 {} {0.584090439611 0.177279602593 0.215881906947} O12 53 0.0 1
1 {} {0.683120837345 0.173746948041 0.155709258258} H11 54 0.0 1
14 {} {0.348435505567 0.307559867742 0.564764566972} Si32 55 0.0 1
14 {} {0.34991116285 0.384052158928 0.939634836572} Si33 56 0.0 1
14 {} {0.598730540185 0.308047503777 0.693204477298} Si34 57 0.0 1
14 {} {0.599491370632 0.386053084576 0.812283120054} Si35 58 0.0 1
14 {} {0.349339502501 0.536766512255 0.950284088733} Si36 59 0.0 1
14 {} {0.597149888673 0.539869008717 0.824811652983} Si37 60 0.0 1
14 {} {0.35025839362 0.463357631113 0.563405750833} Si38 61 0.0 1
14 {} {0.345120517505 0.228683810798 0.942632982284} Si39 62 0.0 1
14 {} {0.600719807762 0.464554085376 0.691556478896} Si40 63 0.0 1
14 {} {0.595070287222 0.229428076806 0.814974991461} Si41 64 0.0 1
8 {} {0.862354456823 0.589604378244 0.0440152403203} O13 65 0.0 1
1 {} {0.763062386474 0.593688590584 0.104388681437} H12 66 0.0 1
8 {} {0.591055047871 0.596020153602 0.742707399437} O14 67 0.0 1
14 {} {0.607491020212 0.659793108856 0.740588549718} Si42 68 0.0 1
8 {} {0.833987048268 0.177129806174 0.0410298019621} O15 69 0.0 1
1 {} {0.433002344087 0.173662005137 0.101215437819} H13 70 0.0 1
8 {} {0.58391262313 0.178533064756 0.714588642984} O16 71 0.0 1
1 {} {0.683382758829 0.17515035155 0.654572952129} H14 72 0.0 1
7 {} {0.478211709752 0.685856071788 0.619295576281} N 73 0.0 1
1 {} {0.433785429477 0.751748932547 0.653454735327} H16 74 0.0 1
9 {} {0.805668672526 0.677595040573 0.719779917854} F4 75 0.0 1
9 {} {0.343739578202 0.676751367144 0.383705880653} F5 76 0.0 1
9 {} {0.548848855124 0.681036271751 0.873245355679} F3 77 0.0 1
9 {} {0.122676414925 0.669011437044 0.565840711877} F1 78 0.0 1
9 {} {0.423397839582 0.787664706655 0.67468258393} F2 79 0.0 1
9 {} {0.582097623418 0.721348371857 0.521381398634} 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
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@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