iterations/neb0_image07_iter10.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 {} {0.849130697576 0.307723093786 0.0626898950833} Si1 1 0.0 1
14 {} {0.849727881863 0.385306915015 0.444361885492} Si2 2 0.0 1
14 {} {0.099042740564 0.307479738496 0.19244449335} Si3 3 0.0 1
14 {} {0.0992908842481 0.383474705074 0.317685203121} Si4 4 0.0 1
14 {} {0.859063189975 0.542140609332 0.437364773105} Si5 5 0.0 1
14 {} {0.102914596037 0.537522832594 0.305948171673} Si6 6 0.0 1
14 {} {0.847331984496 0.458989990182 0.0664090676315} Si7 7 0.0 1
14 {} {0.845491502211 0.229812251977 0.442089246321} Si8 8 0.0 1
14 {} {0.0992563780403 0.458545720478 0.192103712304} Si9 9 0.0 1
14 {} {0.0952946100508 0.229058492851 0.313876144247} Si10 10 0.0 1
8 {} {0.335461714202 0.59173516389 0.526863916489} O1 11 0.0 1
14 {} {0.339755802922 0.657287854105 0.522252914499} Si11 12 0.0 1
8 {} {0.112916925776 0.589686736765 0.209530033825} O2 13 0.0 1
1 {} {0.012742198548 0.594071285186 0.149562583031} H1 14 0.0 1
8 {} {0.334444532437 0.177992087137 0.540575193941} O3 15 0.0 1
1 {} {0.93343334838 0.175174935707 0.601201140343} H2 16 0.0 1
8 {} {0.0841961303446 0.177323517219 0.215964982413} O4 17 0.0 1
1 {} {0.183191436713 0.173794667738 0.155826706769} H3 18 0.0 1
14 {} {0.849675166223 0.308103945572 0.564990067239} Si12 19 0.0 1
14 {} {0.84933177448 0.384412428075 0.938950059515} Si13 20 0.0 1
14 {} {0.099342292611 0.309179158122 0.694356518569} Si14 21 0.0 1
14 {} {0.100324846224 0.387682353119 0.812911075709} Si15 22 0.0 1
14 {} {0.851968637792 0.537306674633 0.94972605718} Si16 23 0.0 1
14 {} {0.102115681334 0.539909363453 0.824002340964} Si17 24 0.0 1
14 {} {0.851114316046 0.464303484696 0.560822642662} Si18 25 0.0 1
14 {} {0.845503805101 0.229048204547 0.942493028929} Si19 26 0.0 1
14 {} {0.100671264403 0.46596740406 0.690820284478} Si20 27 0.0 1
14 {} {0.0956347434339 0.230173336254 0.815028507732} Si21 28 0.0 1
8 {} {0.363137091762 0.589493563373 0.046673707798} O5 29 0.0 1
1 {} {0.262776742199 0.593924107023 0.106810870313} H4 30 0.0 1
8 {} {0.113103511503 0.602263351723 0.77403712451} O6 31 0.0 1
1 {} {0.0828490035752 0.627816843135 0.709535209913} H5 32 0.0 1
8 {} {0.334435536107 0.177545561743 0.0410703116284} O7 33 0.0 1
1 {} {0.933447236883 0.173970384172 0.101117915527} H6 34 0.0 1
8 {} {0.0846319579926 0.17954719536 0.714100134993} O8 35 0.0 1
1 {} {0.184098349895 0.175807857553 0.654258260338} H7 36 0.0 1
14 {} {0.349162243778 0.307744311946 0.062831431182} Si22 37 0.0 1
14 {} {0.349905794355 0.384695761552 0.443547033374} Si23 38 0.0 1
14 {} {0.599220164663 0.307917048232 0.192393925472} Si24 39 0.0 1
14 {} {0.600245189318 0.384005287633 0.317809673842} Si25 40 0.0 1
14 {} {0.350750189712 0.538940072296 0.433273976676} Si26 41 0.0 1
14 {} {0.606448206792 0.541315689342 0.312625283584} Si27 42 0.0 1
14 {} {0.353154269617 0.458760591464 0.0683370650703} Si28 43 0.0 1
14 {} {0.345210868932 0.229479159651 0.441953623051} Si29 44 0.0 1
14 {} {0.601490609552 0.460948673955 0.198767235218} Si30 45 0.0 1
14 {} {0.595406616379 0.229435948375 0.314036470332} Si31 46 0.0 1
8 {} {0.865484267036 0.592571768426 0.535540270342} O9 47 0.0 1
1 {} {0.950859958694 0.62147392835 0.531698539639} H8 48 0.0 1
8 {} {0.616757321633 0.590891835817 0.208960576702} O10 49 0.0 1
1 {} {0.514483435944 0.595023385394 0.150334270837} H9 50 0.0 1
8 {} {0.834237031334 0.178442959315 0.541007108992} O11 51 0.0 1
1 {} {0.433460268704 0.174665249644 0.600864086336} H10 52 0.0 1
8 {} {0.584603403753 0.177780030345 0.21588731002} O12 53 0.0 1
1 {} {0.683582429086 0.174192669015 0.155740862048} H11 54 0.0 1
14 {} {0.348741500309 0.307718794749 0.564860496748} Si32 55 0.0 1
14 {} {0.350865239284 0.384512133092 0.939484320048} Si33 56 0.0 1
14 {} {0.599121445711 0.30846835023 0.69332586573} Si34 57 0.0 1
14 {} {0.60001050578 0.386546369552 0.812117260915} Si35 58 0.0 1
14 {} {0.352443602447 0.536934734626 0.952039127353} Si36 59 0.0 1
14 {} {0.600183438136 0.540692753932 0.821134763437} Si37 60 0.0 1
14 {} {0.351017978024 0.463097091136 0.561480412738} Si38 61 0.0 1
14 {} {0.345611840744 0.229068241517 0.942642763329} Si39 62 0.0 1
14 {} {0.601059431881 0.464753047481 0.690830731332} Si40 63 0.0 1
14 {} {0.595482832462 0.229807107618 0.814836776162} Si41 64 0.0 1
8 {} {0.862118260964 0.59008328558 0.0438756418496} O13 65 0.0 1
1 {} {0.763108045509 0.594002236402 0.105313962478} H12 66 0.0 1
8 {} {0.593791645553 0.59667407822 0.742160988792} O14 67 0.0 1
14 {} {0.60057326238 0.660571576894 0.744265263752} Si42 68 0.0 1
8 {} {0.834488950692 0.177534386776 0.040934388399} O15 69 0.0 1
1 {} {0.433469047534 0.174053631883 0.10119457209} H13 70 0.0 1
8 {} {0.584368389402 0.178982096458 0.714451017273} O16 71 0.0 1
1 {} {0.68370251854 0.175513079524 0.654395185642} H14 72 0.0 1
7 {} {0.455260462708 0.687426279489 0.640761003464} N 73 0.0 1
1 {} {0.443141088609 0.750623027479 0.647735768062} H16 74 0.0 1
9 {} {0.794836570729 0.678906227806 0.721047186212} F4 75 0.0 1
9 {} {0.297875332371 0.681098561266 0.386027666234} F5 76 0.0 1
9 {} {0.544479112801 0.680603048857 0.877109493444} F3 77 0.0 1
9 {} {0.14081821443 0.664866054884 0.575506068747} F1 78 0.0 1
9 {} {0.435117399565 0.786154034744 0.661314918063} F2 79 0.0 1
9 {} {0.563045788546 0.693883896594 0.481342763121} 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
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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
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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