iterations/neb0_image03_iter1.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.84823386619 0.307017167098 0.0631337298385} Si1 1 0.0 1
14 {} {0.848645581757 0.385116533126 0.444533877291} Si2 2 0.0 1
14 {} {0.0980756769431 0.306954764986 0.193012018966} Si3 3 0.0 1
14 {} {0.0984758403196 0.383084221239 0.317982397751} Si4 4 0.0 1
14 {} {0.855378266947 0.5413714299 0.436184053758} Si5 5 0.0 1
14 {} {0.103257903364 0.537261946963 0.307450057751} Si6 6 0.0 1
14 {} {0.848540536385 0.458215676245 0.0656021987388} Si7 7 0.0 1
14 {} {0.844570703482 0.229158621737 0.442056555459} Si8 8 0.0 1
14 {} {0.0990708561268 0.458254476663 0.192764443426} Si9 9 0.0 1
14 {} {0.094539030232 0.228492921449 0.314110411937} Si10 10 0.0 1
8 {} {0.349531287229 0.591733482549 0.521912688895} O1 11 0.0 1
14 {} {0.350573586268 0.656507747386 0.51861694926} Si11 12 0.0 1
8 {} {0.112018149249 0.589541503843 0.211668290035} O2 13 0.0 1
1 {} {0.0121256443041 0.593440149408 0.151584899468} H1 14 0.0 1
8 {} {0.333640443545 0.177737618484 0.541268051083} O3 15 0.0 1
1 {} {0.932844009238 0.174738425017 0.601772274484} H2 16 0.0 1
8 {} {0.0835023306704 0.176822192247 0.216041210853} O4 17 0.0 1
1 {} {0.182469203946 0.173308465558 0.155863603176} H3 18 0.0 1
14 {} {0.848284017683 0.307580911935 0.564405689001} Si12 19 0.0 1
14 {} {0.849203088495 0.383474611941 0.938926861911} Si13 20 0.0 1
14 {} {0.0982157299883 0.307977950545 0.693578518261} Si14 21 0.0 1
14 {} {0.0993689480978 0.3861035186 0.81234070037} Si15 22 0.0 1
14 {} {0.850655223647 0.536871953066 0.949731624219} Si16 23 0.0 1
14 {} {0.0997460097587 0.541218480566 0.821497778749} Si17 24 0.0 1
14 {} {0.850197703729 0.464036352779 0.562218392978} Si18 25 0.0 1
14 {} {0.844563091811 0.228414957649 0.942731914919} Si19 26 0.0 1
14 {} {0.0994445373184 0.464641776525 0.692252945478} Si20 27 0.0 1
14 {} {0.0945990562253 0.229295807189 0.815030994167} Si21 28 0.0 1
8 {} {0.361252264629 0.588858044792 0.0461337521261} O5 29 0.0 1
1 {} {0.261691796574 0.593430850942 0.106457793753} H4 30 0.0 1
8 {} {0.107058532975 0.598195191929 0.752520369839} O6 31 0.0 1
1 {} {0.0431264382977 0.622712160806 0.730862232125} H5 32 0.0 1
8 {} {0.33354447769 0.176808861286 0.0410939907519} O7 33 0.0 1
1 {} {0.932606648201 0.173417142577 0.101372790953} H6 34 0.0 1
8 {} {0.0837571631919 0.178431584423 0.714704656773} O8 35 0.0 1
1 {} {0.183122236919 0.174953714092 0.654674669065} H7 36 0.0 1
14 {} {0.348065285748 0.306990671889 0.0631879338583} Si22 37 0.0 1
14 {} {0.34893748613 0.384728589512 0.444095849577} Si23 38 0.0 1
14 {} {0.598207433273 0.306993783005 0.19283270521} Si24 39 0.0 1
14 {} {0.599059001484 0.383166346311 0.317749681056} Si25 40 0.0 1
14 {} {0.35377958696 0.539212368444 0.434142249902} Si26 41 0.0 1
14 {} {0.605479956872 0.53867389163 0.309020610263} Si27 42 0.0 1
14 {} {0.350137800453 0.45808145939 0.0665019987207} Si28 43 0.0 1
14 {} {0.344607133165 0.228983434181 0.442008301053} Si29 44 0.0 1
14 {} {0.600184951969 0.458954101968 0.194585454673} Si30 45 0.0 1
14 {} {0.594615192441 0.228508239484 0.313944800411} Si31 46 0.0 1
8 {} {0.850770184939 0.594508236771 0.522631371932} O9 47 0.0 1
1 {} {0.943008217154 0.620981624281 0.523663034946} H8 48 0.0 1
8 {} {0.615103106484 0.589225247929 0.209241671856} O10 49 0.0 1
1 {} {0.513259460129 0.593574294739 0.150953271663} H9 50 0.0 1
8 {} {0.833596607318 0.178006487466 0.541571328474} O11 51 0.0 1
1 {} {0.432745060775 0.17445204381 0.601542049182} H10 52 0.0 1
8 {} {0.583770801088 0.176834975346 0.215875619335} O12 53 0.0 1
1 {} {0.68266156579 0.173364411987 0.155600407005} H11 54 0.0 1
14 {} {0.348098827881 0.307347625164 0.564388928743} Si32 55 0.0 1
14 {} {0.349226137943 0.383485956917 0.939204069782} Si33 56 0.0 1
14 {} {0.59816826639 0.307741253336 0.693333193088} Si34 57 0.0 1
14 {} {0.599221607095 0.385627332084 0.812420408317} Si35 58 0.0 1
14 {} {0.349293380961 0.536672273918 0.951107822511} Si36 59 0.0 1
14 {} {0.598087517675 0.539628227101 0.822699131837} Si37 60 0.0 1
14 {} {0.349740987905 0.463181672597 0.562827225632} Si38 61 0.0 1
14 {} {0.344511890248 0.228403362792 0.942820880041} Si39 62 0.0 1
14 {} {0.600093523783 0.463933632346 0.692002776354} Si40 63 0.0 1
14 {} {0.594502813389 0.229175057557 0.815035003164} Si41 64 0.0 1
8 {} {0.862014313632 0.589380257353 0.0441142526737} O13 65 0.0 1
1 {} {0.762331407708 0.593371303588 0.105040727738} H12 66 0.0 1
8 {} {0.592547963687 0.594814123023 0.742867898502} O14 67 0.0 1
14 {} {0.600897552242 0.659387336639 0.740741264529} Si42 68 0.0 1
8 {} {0.833745267299 0.176830821623 0.041043844021} O15 69 0.0 1
1 {} {0.43257514677 0.173339771232 0.101249604266} H13 70 0.0 1
8 {} {0.583612494334 0.178269149179 0.714851239259} O16 71 0.0 1
1 {} {0.682923888895 0.174916882269 0.654723955752} H14 72 0.0 1
7 {} {0.466944087685 0.685352257316 0.633335523761} N 73 0.0 1
1 {} {0.454250964489 0.733885670253 0.642173940809} H16 74 0.0 1
9 {} {0.803166747192 0.674289762519 0.72135084312} F4 75 0.0 1
9 {} {0.361185060458 0.680831741945 0.390184404755} F5 76 0.0 1
9 {} {0.556448446798 0.680794604872 0.875544031777} F3 77 0.0 1
9 {} {0.144926348617 0.668524427737 0.549946780672} F1 78 0.0 1
9 {} {0.426484408717 0.792821634378 0.665863355336} F2 79 0.0 1
9 {} {0.567124914607 0.762006748587 0.540138496835} 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
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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