iterations/neb0_image04_iter49.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848334501387 0.307072188082 0.0630081347515} Si1 1 0.0 1
14 {} {0.848826351464 0.385136578418 0.44473753465} Si2 2 0.0 1
14 {} {0.0983080994838 0.307006976779 0.193024366466} Si3 3 0.0 1
14 {} {0.0985809042075 0.383157198433 0.317901207301} Si4 4 0.0 1
14 {} {0.85576371335 0.541180553408 0.43675010687} Si5 5 0.0 1
14 {} {0.103845038036 0.537501129435 0.307478176289} Si6 6 0.0 1
14 {} {0.849693916825 0.458692907729 0.0645220319344} Si7 7 0.0 1
14 {} {0.845019370222 0.229288372695 0.442199895915} Si8 8 0.0 1
14 {} {0.0996134529898 0.458448192989 0.193150563372} Si9 9 0.0 1
14 {} {0.0948789696648 0.228541262966 0.313901533128} Si10 10 0.0 1
8 {} {0.354194649717 0.593143271702 0.520531301324} O1 11 0.0 1
14 {} {0.336806414457 0.65835439215 0.522959558403} Si11 12 0.0 1
8 {} {0.111428382136 0.589581883481 0.211643395763} O2 13 0.0 1
1 {} {0.0116865111322 0.593487407818 0.151306622737} H1 14 0.0 1
8 {} {0.333977154138 0.177889785215 0.541204734409} O3 15 0.0 1
1 {} {0.93310596152 0.174695350065 0.601565106155} H2 16 0.0 1
8 {} {0.0836641387036 0.176898749483 0.215937940311} O4 17 0.0 1
1 {} {0.182700051449 0.173275110271 0.155863541607} H3 18 0.0 1
14 {} {0.848744467886 0.307665672539 0.564501660824} Si12 19 0.0 1
14 {} {0.849080122278 0.383569247026 0.938994229689} Si13 20 0.0 1
14 {} {0.098798232887 0.308155311007 0.693794514188} Si14 21 0.0 1
14 {} {0.0994676768348 0.386415937422 0.812297276748} Si15 22 0.0 1
14 {} {0.849753498849 0.53768674037 0.948546425385} Si16 23 0.0 1
14 {} {0.101201391115 0.541684145011 0.823311477408} Si17 24 0.0 1
14 {} {0.850073455349 0.46402096327 0.562630833755} Si18 25 0.0 1
14 {} {0.844980731269 0.22847394655 0.942737059518} Si19 26 0.0 1
14 {} {0.099199588489 0.465366038872 0.693453915175} Si20 27 0.0 1
14 {} {0.0950792454292 0.229333501841 0.814859804598} Si21 28 0.0 1
8 {} {0.36245096995 0.588636872027 0.0469187570705} O5 29 0.0 1
1 {} {0.262411545485 0.593813275939 0.106225629375} H4 30 0.0 1
8 {} {0.127600075614 0.59883206964 0.752650854491} O6 31 0.0 1
1 {} {0.0304919942657 0.622552464845 0.734550229722} H5 32 0.0 1
8 {} {0.333787024183 0.176936183034 0.0411135529209} O7 33 0.0 1
1 {} {0.932894234815 0.173374628223 0.10118545495} H6 34 0.0 1
8 {} {0.0839867830843 0.178549139425 0.714490035439} O8 35 0.0 1
1 {} {0.183426971248 0.17492299794 0.654574853722} H7 36 0.0 1
14 {} {0.348316887358 0.307058441899 0.0630200869154} Si22 37 0.0 1
14 {} {0.34869726324 0.385359587523 0.444637335536} Si23 38 0.0 1
14 {} {0.5983060969 0.307020792339 0.1929348594} Si24 39 0.0 1
14 {} {0.598920486645 0.38316495773 0.317907344245} Si25 40 0.0 1
14 {} {0.354265763121 0.539876230887 0.433936119664} Si26 41 0.0 1
14 {} {0.605736798427 0.538320664924 0.308391726691} Si27 42 0.0 1
14 {} {0.350192206559 0.458221014516 0.0662377601357} Si28 43 0.0 1
14 {} {0.344999901794 0.229107184066 0.44203059036} Si29 44 0.0 1
14 {} {0.600701335182 0.458832607727 0.194098730639} Si30 45 0.0 1
14 {} {0.595053275054 0.228627299471 0.313925869249} Si31 46 0.0 1
8 {} {0.853945534699 0.593833586786 0.526324810555} O9 47 0.0 1
1 {} {0.940736738721 0.622189557219 0.519809302833} H8 48 0.0 1
8 {} {0.614342071988 0.589781447412 0.211153913911} O10 49 0.0 1
1 {} {0.513125733239 0.593958468445 0.152122314781} H9 50 0.0 1
8 {} {0.833805478236 0.178121940416 0.541480312154} O11 51 0.0 1
1 {} {0.433177100735 0.174395120732 0.601327221373} H10 52 0.0 1
8 {} {0.583965126598 0.177025175457 0.215876357678} O12 53 0.0 1
1 {} {0.682931084853 0.173417249397 0.155739881765} H11 54 0.0 1
14 {} {0.34852528162 0.307649234862 0.56418875635} Si32 55 0.0 1
14 {} {0.349370087873 0.383612474748 0.939424505902} Si33 56 0.0 1
14 {} {0.598507182599 0.307914155404 0.693556101261} Si34 57 0.0 1
14 {} {0.599018251345 0.385890004901 0.812253648436} Si35 58 0.0 1
14 {} {0.348957250481 0.536711297373 0.951397793549} Si36 59 0.0 1
14 {} {0.596584642881 0.539999088485 0.823365338764} Si37 60 0.0 1
14 {} {0.349075629939 0.464187325403 0.562803572962} Si38 61 0.0 1
14 {} {0.345031053159 0.228441854358 0.942801267664} Si39 62 0.0 1
14 {} {0.599477145348 0.464448878416 0.692493693063} Si40 63 0.0 1
14 {} {0.594993821693 0.229223537181 0.814778138738} Si41 64 0.0 1
8 {} {0.861635818793 0.589525754251 0.0448760090232} O13 65 0.0 1
1 {} {0.761826029043 0.59418591922 0.105080824347} H12 66 0.0 1
8 {} {0.595221465549 0.595004799385 0.743469483515} O14 67 0.0 1
14 {} {0.602841817791 0.660071868749 0.740135272716} Si42 68 0.0 1
8 {} {0.833901917689 0.176973545203 0.041048719163} O15 69 0.0 1
1 {} {0.432814821837 0.173353228479 0.10120747488} H13 70 0.0 1
8 {} {0.583885367431 0.178348379059 0.7146971238} O16 71 0.0 1
1 {} {0.683250385014 0.174835418293 0.654680922081} H14 72 0.0 1
7 {} {0.466854114961 0.685018578758 0.631596576435} N 73 0.0 1
1 {} {0.436537387192 0.745771553496 0.654320037757} H16 74 0.0 1
9 {} {0.804431290848 0.674668523343 0.720563257917} F4 75 0.0 1
9 {} {0.361144360827 0.679141826968 0.385785979253} F5 76 0.0 1
9 {} {0.557128122097 0.680201021507 0.876076975886} F3 77 0.0 1
9 {} {0.130633954169 0.668517326787 0.549834369675} F1 78 0.0 1
9 {} {0.415215221262 0.783514218657 0.677621539019} F2 79 0.0 1
9 {} {0.594105774832 0.745572722565 0.510717110239} 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