iterations/neb0_image09_iter3.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849604096627 0.308112208378 0.062212388366} Si1 1 0.0 1
14 {} {0.850340471095 0.38540045608 0.444192159027} Si2 2 0.0 1
14 {} {0.0995377992184 0.307772948757 0.192304024354} Si3 3 0.0 1
14 {} {0.0998293878218 0.383665054144 0.317595185435} Si4 4 0.0 1
14 {} {0.860674281242 0.543318459026 0.440230533864} Si5 5 0.0 1
14 {} {0.102977461702 0.53776823778 0.304197709735} Si6 6 0.0 1
14 {} {0.846648033748 0.459290327329 0.066807470965} Si7 7 0.0 1
14 {} {0.846007039452 0.230182819184 0.442273805971} Si8 8 0.0 1
14 {} {0.0992573261285 0.458693202582 0.191825475805} Si9 9 0.0 1
14 {} {0.0957270616125 0.229379899811 0.313584239736} Si10 10 0.0 1
8 {} {0.316281399251 0.588731303777 0.531649992841} O1 11 0.0 1
14 {} {0.347689118552 0.654996803428 0.518835706556} Si11 12 0.0 1
8 {} {0.113192720699 0.589681925198 0.208186281857} O2 13 0.0 1
1 {} {0.0131935526796 0.594486632539 0.148444012036} H1 14 0.0 1
8 {} {0.334879898141 0.178122546585 0.540171858018} O3 15 0.0 1
1 {} {0.933736369606 0.175411837216 0.600886371135} H2 16 0.0 1
8 {} {0.0846019372601 0.177609772298 0.215950577519} O4 17 0.0 1
1 {} {0.183558374589 0.174061711855 0.155810565908} H3 18 0.0 1
14 {} {0.85040413596 0.308416399918 0.565136404235} Si12 19 0.0 1
14 {} {0.849489687958 0.384903073038 0.938906899803} Si13 20 0.0 1
14 {} {0.0999264984732 0.30983440005 0.694995340552} Si14 21 0.0 1
14 {} {0.100852197772 0.38857705427 0.813238327049} Si15 22 0.0 1
14 {} {0.853052322233 0.537797997299 0.950882621537} Si16 23 0.0 1
14 {} {0.104631447839 0.54337515583 0.820098181192} Si17 24 0.0 1
14 {} {0.851680979229 0.464525450494 0.559993621204} Si18 25 0.0 1
14 {} {0.845978588314 0.229416618521 0.94247634262} Si19 26 0.0 1
14 {} {0.101550623924 0.466733496063 0.690213586367} Si20 27 0.0 1
14 {} {0.0961975549787 0.230678497346 0.814911671994} Si21 28 0.0 1
8 {} {0.363682810072 0.589705105032 0.0467501517122} O5 29 0.0 1
1 {} {0.263509324558 0.594258012801 0.10715203476} H4 30 0.0 1
8 {} {0.109431644463 0.603821532591 0.779478519808} O6 31 0.0 1
1 {} {0.109266006019 0.626879113226 0.708169585714} H5 32 0.0 1
8 {} {0.334956098322 0.177966933048 0.041034425473} O7 33 0.0 1
1 {} {0.933883960572 0.174279516212 0.100986911572} H6 34 0.0 1
8 {} {0.0851478999086 0.180167926043 0.713811059538} O8 35 0.0 1
1 {} {0.184620901508 0.176284142728 0.654021167047} H7 36 0.0 1
14 {} {0.349737383837 0.308155708277 0.0623894587444} Si22 37 0.0 1
14 {} {0.350454309292 0.384630243698 0.443386252037} Si23 38 0.0 1
14 {} {0.599775438978 0.308396442584 0.192375584348} Si24 39 0.0 1
14 {} {0.60083900581 0.384423497089 0.31780223033} Si25 40 0.0 1
14 {} {0.348837642265 0.540056969681 0.436471581745} Si26 41 0.0 1
14 {} {0.606155577286 0.543761270605 0.314391810821} Si27 42 0.0 1
14 {} {0.354807600491 0.459013019104 0.0692768789071} Si28 43 0.0 1
14 {} {0.345510508801 0.229762387196 0.442156568313} Si29 44 0.0 1
14 {} {0.602396992988 0.462172187721 0.201104214059} Si30 45 0.0 1
14 {} {0.595795097358 0.22997003305 0.313878026617} Si31 46 0.0 1
8 {} {0.875281131849 0.590938390838 0.541106429419} O9 47 0.0 1
1 {} {0.954529780298 0.62154177529 0.537392825139} H8 48 0.0 1
8 {} {0.618417091349 0.591250178908 0.207570850359} O10 49 0.0 1
1 {} {0.515603497534 0.59593152194 0.150285433413} H9 50 0.0 1
8 {} {0.834594095363 0.17868964843 0.540686425738} O11 51 0.0 1
1 {} {0.43379705767 0.174780664369 0.600490696882} H10 52 0.0 1
8 {} {0.585077681116 0.178302919586 0.215912772716} O12 53 0.0 1
1 {} {0.684070892887 0.174649066512 0.155822197677} H11 54 0.0 1
14 {} {0.349079663909 0.307889502326 0.564852293396} Si32 55 0.0 1
14 {} {0.351761262366 0.385062109027 0.939588148599} Si33 56 0.0 1
14 {} {0.599579916281 0.30887152881 0.693529590589} Si34 57 0.0 1
14 {} {0.600509450779 0.387028199901 0.811809586076} Si35 58 0.0 1
14 {} {0.354716499905 0.537259929136 0.9538419573} Si36 59 0.0 1
14 {} {0.60103426361 0.541830993838 0.818168450942} Si37 60 0.0 1
14 {} {0.351479581676 0.46307671975 0.5603472402} Si38 61 0.0 1
14 {} {0.346190175788 0.229461399625 0.942677007232} Si39 62 0.0 1
14 {} {0.601604917403 0.465152076704 0.690261219023} Si40 63 0.0 1
14 {} {0.596011475603 0.230170261357 0.814596475605} Si41 64 0.0 1
8 {} {0.862023753682 0.590354267382 0.0435658991109} O13 65 0.0 1
1 {} {0.763269066278 0.594375274478 0.105802474417} H12 66 0.0 1
8 {} {0.595716736257 0.597248989932 0.742837261995} O14 67 0.0 1
14 {} {0.591769024851 0.662951289022 0.74085614126} Si42 68 0.0 1
8 {} {0.834923594317 0.177929677061 0.0408534336821} O15 69 0.0 1
1 {} {0.433960364607 0.174443565631 0.101163787112} H13 70 0.0 1
8 {} {0.584803328193 0.179389504412 0.714264260355} O16 71 0.0 1
1 {} {0.684099171828 0.175851154788 0.654216750115} H14 72 0.0 1
7 {} {0.455262280741 0.68750379909 0.634480446414} N 73 0.0 1
1 {} {0.441550764643 0.751466444962 0.646236295547} H16 74 0.0 1
9 {} {0.789461486208 0.680983797726 0.722062622821} F4 75 0.0 1
9 {} {0.275515599261 0.682538158761 0.397330709128} F5 76 0.0 1
9 {} {0.539659257311 0.680168695807 0.87781797168} F3 77 0.0 1
9 {} {0.141182281555 0.662775375756 0.587555314343} F1 78 0.0 1
9 {} {0.436886627834 0.791593297019 0.662618925655} F2 79 0.0 1
9 {} {0.542312338561 0.658325802697 0.453001619835} 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