iterations/neb0_image07_iter18.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 {} {0.849114861569 0.307694176185 0.0627472990877} Si1 1 0.0 1
14 {} {0.849721525955 0.385275473489 0.444487482446} Si2 2 0.0 1
14 {} {0.099032370273 0.307448056466 0.192482966803} Si3 3 0.0 1
14 {} {0.0991586416351 0.383477596481 0.3175724592} Si4 4 0.0 1
14 {} {0.859087643157 0.542289521898 0.43762719303} Si5 5 0.0 1
14 {} {0.102826373599 0.537592602606 0.305949064896} Si6 6 0.0 1
14 {} {0.847299096569 0.459007572035 0.0663945437475} Si7 7 0.0 1
14 {} {0.84546839791 0.229781574093 0.442105653612} Si8 8 0.0 1
14 {} {0.0992899086051 0.458557967112 0.19211365098} Si9 9 0.0 1
14 {} {0.0952617822246 0.229028862683 0.313861384639} Si10 10 0.0 1
8 {} {0.345621465844 0.593272139061 0.522105648543} O1 11 0.0 1
14 {} {0.33781469626 0.659815630427 0.520837743585} Si11 12 0.0 1
8 {} {0.112670931633 0.589594280262 0.209856930665} O2 13 0.0 1
1 {} {0.0128487072903 0.593963520911 0.149784855225} H1 14 0.0 1
8 {} {0.334441349162 0.177998706872 0.540585987716} O3 15 0.0 1
1 {} {0.933427202413 0.175170566718 0.601215148764} H2 16 0.0 1
8 {} {0.0841633567059 0.177295309112 0.215971499368} O4 17 0.0 1
1 {} {0.183179818289 0.173784518165 0.155833064726} H3 18 0.0 1
14 {} {0.849651152835 0.308056878673 0.564963053603} Si12 19 0.0 1
14 {} {0.849325898756 0.384412005474 0.939105561134} Si13 20 0.0 1
14 {} {0.0993170243931 0.309120005044 0.694322760144} Si14 21 0.0 1
14 {} {0.100237971185 0.387554885983 0.812798791008} Si15 22 0.0 1
14 {} {0.851031561638 0.537275403202 0.949627307681} Si16 23 0.0 1
14 {} {0.101605605824 0.541447370506 0.823746101092} Si17 24 0.0 1
14 {} {0.8509991795 0.464259486568 0.560861681087} Si18 25 0.0 1
14 {} {0.845499890563 0.22902061009 0.942529318391} Si19 26 0.0 1
14 {} {0.100435168059 0.465579400563 0.690541491135} Si20 27 0.0 1
14 {} {0.0956175142307 0.230138163161 0.814981875112} Si21 28 0.0 1
8 {} {0.363227289219 0.589306040487 0.046462246542} O5 29 0.0 1
1 {} {0.262903738164 0.593853839032 0.106495721679} H4 30 0.0 1
8 {} {0.116381137017 0.60187146913 0.775925198933} O6 31 0.0 1
1 {} {0.0801245119645 0.626837500752 0.709247920307} H5 32 0.0 1
8 {} {0.334383553482 0.177496499113 0.041065223399} O7 33 0.0 1
1 {} {0.933433969786 0.173950460587 0.101114226522} H6 34 0.0 1
8 {} {0.084570418638 0.179489310366 0.714111419123} O8 35 0.0 1
1 {} {0.184076313479 0.175777888701 0.654278367438} H7 36 0.0 1
14 {} {0.34913928396 0.307706900192 0.0628768593632} Si22 37 0.0 1
14 {} {0.349795216013 0.384731374107 0.443554016245} Si23 38 0.0 1
14 {} {0.599195511314 0.307892713173 0.192427457271} Si24 39 0.0 1
14 {} {0.600268771541 0.383977966544 0.317823631636} Si25 40 0.0 1
14 {} {0.351382128406 0.539868207729 0.433603195219} Si26 41 0.0 1
14 {} {0.606861873521 0.540754384634 0.311556954634} Si27 42 0.0 1
14 {} {0.353106843566 0.45883489871 0.068268490034} Si28 43 0.0 1
14 {} {0.345226888615 0.229463899363 0.441942996596} Si29 44 0.0 1
14 {} {0.601505438715 0.46066486279 0.198327606044} Si30 45 0.0 1
14 {} {0.595411703943 0.229398012666 0.314027360598} Si31 46 0.0 1
8 {} {0.86412808257 0.592526145736 0.534813642285} O9 47 0.0 1
1 {} {0.94980762206 0.621287404916 0.529911333217} H8 48 0.0 1
8 {} {0.615574909193 0.590984313826 0.210343552913} O10 49 0.0 1
1 {} {0.514545004516 0.594825282654 0.150603997985} H9 50 0.0 1
8 {} {0.834223718686 0.178418065594 0.541003131081} O11 51 0.0 1
1 {} {0.433476019106 0.174670619684 0.600873469969} H10 52 0.0 1
8 {} {0.584576207707 0.177742632332 0.215900098778} O12 53 0.0 1
1 {} {0.683556963048 0.174169534627 0.155739101624} H11 54 0.0 1
14 {} {0.348747614001 0.307724391465 0.564853383777} Si32 55 0.0 1
14 {} {0.350748713012 0.384500036074 0.939650158553} Si33 56 0.0 1
14 {} {0.599136195593 0.308438160594 0.693336348746} Si34 57 0.0 1
14 {} {0.599946756239 0.386528130113 0.812107199571} Si35 58 0.0 1
14 {} {0.352266467475 0.537004904756 0.951725019286} Si36 59 0.0 1
14 {} {0.600102508125 0.540500468604 0.822253583789} Si37 60 0.0 1
14 {} {0.351071162077 0.463215011444 0.561797596764} Si38 61 0.0 1
14 {} {0.345600835047 0.229029800861 0.942664280002} Si39 62 0.0 1
14 {} {0.601105299305 0.464774157889 0.69101653289} Si40 63 0.0 1
14 {} {0.59547534583 0.229772891421 0.814820241961} Si41 64 0.0 1
8 {} {0.862274056628 0.589925760936 0.0436232754651} O13 65 0.0 1
1 {} {0.76323606701 0.593958631131 0.105011142325} H12 66 0.0 1
8 {} {0.593940687116 0.59570937696 0.742697067585} O14 67 0.0 1
14 {} {0.601357740403 0.660274070778 0.744803079777} Si42 68 0.0 1
8 {} {0.834453044704 0.177492853683 0.0409347626163} O15 69 0.0 1
1 {} {0.433433196735 0.174035493479 0.101197892207} H13 70 0.0 1
8 {} {0.584341728292 0.178934604865 0.714467169008} O16 71 0.0 1
1 {} {0.683693434812 0.175487934204 0.654411598417} H14 72 0.0 1
7 {} {0.452609572222 0.686493161164 0.643249662323} N 73 0.0 1
1 {} {0.441925820369 0.749392954913 0.648511329678} H16 74 0.0 1
9 {} {0.797158173441 0.679199922628 0.720274859826} F4 75 0.0 1
9 {} {0.294043076082 0.679166861957 0.383194866104} F5 76 0.0 1
9 {} {0.544367144999 0.680789479926 0.878277317822} F3 77 0.0 1
9 {} {0.134628142321 0.665747120454 0.576552688539} F1 78 0.0 1
9 {} {0.434863724614 0.788182373815 0.661765348472} F2 79 0.0 1
9 {} {0.570483992675 0.693743241392 0.483747183334} 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