iterations/neb0_image01_iter43.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.84790480596 0.306670579114 0.0634663163069} Si1 1 0.0 1
14 {} {0.848089418478 0.385069643873 0.44483731768} Si2 2 0.0 1
14 {} {0.0977428264591 0.306707191491 0.19318119744} Si3 3 0.0 1
14 {} {0.0979942949735 0.383003446852 0.318067213334} Si4 4 0.0 1
14 {} {0.853430402695 0.5407657519 0.435135030268} Si5 5 0.0 1
14 {} {0.10300723404 0.537218794569 0.308760833301} Si6 6 0.0 1
14 {} {0.849726107873 0.458250397567 0.0646067959718} Si7 7 0.0 1
14 {} {0.844327289615 0.228861612429 0.442010873173} Si8 8 0.0 1
14 {} {0.099130347977 0.458307688388 0.193194498931} Si9 9 0.0 1
14 {} {0.0943745739122 0.228206109821 0.314171833987} Si10 10 0.0 1
8 {} {0.362448570782 0.592743414989 0.517976546124} O1 11 0.0 1
14 {} {0.345393460612 0.656919828427 0.521624685546} Si11 12 0.0 1
8 {} {0.111402231787 0.589581465262 0.213094031986} O2 13 0.0 1
1 {} {0.011628874322 0.592996936075 0.152782815515} H1 14 0.0 1
8 {} {0.333569159041 0.177658136623 0.541540441307} O3 15 0.0 1
1 {} {0.932775067276 0.174519924467 0.601891875055} H2 16 0.0 1
8 {} {0.0833509548445 0.176554053045 0.216021890003} O4 17 0.0 1
1 {} {0.182339408467 0.173113360126 0.155816827143} H3 18 0.0 1
14 {} {0.847814058612 0.30733184999 0.564277312059} Si12 19 0.0 1
14 {} {0.849068005017 0.383092969164 0.939033774165} Si13 20 0.0 1
14 {} {0.0979875407177 0.307445183555 0.693061958662} Si14 21 0.0 1
14 {} {0.0989921444677 0.385386389995 0.812092186379} Si15 22 0.0 1
14 {} {0.850169966968 0.537019923553 0.948671803657} Si16 23 0.0 1
14 {} {0.0989828751089 0.541114347855 0.821840371011} Si17 24 0.0 1
14 {} {0.84976789148 0.463913529997 0.563409821957} Si18 25 0.0 1
14 {} {0.844285147494 0.228117434775 0.942747979281} Si19 26 0.0 1
14 {} {0.0986994590438 0.464162856329 0.69310570287} Si20 27 0.0 1
14 {} {0.0943179786597 0.228866851542 0.814932529245} Si21 28 0.0 1
8 {} {0.360955321348 0.588587416604 0.0461017586764} O5 29 0.0 1
1 {} {0.261477041876 0.593173750191 0.106090906244} H4 30 0.0 1
8 {} {0.113827710802 0.595621142277 0.742879473402} O6 31 0.0 1
1 {} {0.0131732294678 0.621617667688 0.741039581777} H5 32 0.0 1
8 {} {0.333297487067 0.176441305268 0.0410545305429} O7 33 0.0 1
1 {} {0.932447996001 0.173179610298 0.101311898939} H6 34 0.0 1
8 {} {0.0835410867593 0.177860434334 0.714956930376} O8 35 0.0 1
1 {} {0.182890652947 0.174542056464 0.654852864846} H7 36 0.0 1
14 {} {0.347736355426 0.306627854913 0.0635433746156} Si22 37 0.0 1
14 {} {0.348209640315 0.385056189359 0.444650635072} Si23 38 0.0 1
14 {} {0.597764138618 0.306580533971 0.192997521222} Si24 39 0.0 1
14 {} {0.598354378711 0.382862363483 0.317750170023} Si25 40 0.0 1
14 {} {0.355448494924 0.538809885745 0.432715812656} Si26 41 0.0 1
14 {} {0.605652587579 0.536880803308 0.307016336961} Si27 42 0.0 1
14 {} {0.348606082511 0.457905601001 0.0656739974855} Si28 43 0.0 1
14 {} {0.344485478291 0.228805247991 0.441980296307} Si29 44 0.0 1
14 {} {0.599935126473 0.458033252563 0.192205832854} Si30 45 0.0 1
14 {} {0.594413671473 0.228118222382 0.314033250342} Si31 46 0.0 1
8 {} {0.842871930752 0.595556101936 0.517574619522} O9 47 0.0 1
1 {} {0.93991047006 0.620932699253 0.51778337482} H8 48 0.0 1
8 {} {0.61352808577 0.588940355272 0.210852208721} O10 49 0.0 1
1 {} {0.512382953849 0.592856408117 0.151739548611} H9 50 0.0 1
8 {} {0.833470121548 0.177773303041 0.541721137629} O11 51 0.0 1
1 {} {0.432804910106 0.174391479404 0.601750227956} H10 52 0.0 1
8 {} {0.583479557183 0.176437497466 0.215966501377} O12 53 0.0 1
1 {} {0.682431121712 0.173051335066 0.155717938871} H11 54 0.0 1
14 {} {0.348096375612 0.307316412087 0.564184882864} Si32 55 0.0 1
14 {} {0.348511838114 0.383039606767 0.939279674316} Si33 56 0.0 1
14 {} {0.597925250581 0.307443154658 0.693319505196} Si34 57 0.0 1
14 {} {0.598717538893 0.385221450986 0.812619383718} Si35 58 0.0 1
14 {} {0.347297054021 0.53654274921 0.950426460786} Si36 59 0.0 1
14 {} {0.596889810645 0.538786810013 0.824858100435} Si37 60 0.0 1
14 {} {0.348981619689 0.463472002613 0.564098467442} Si38 61 0.0 1
14 {} {0.34415988424 0.228062601602 0.94283442708} Si39 62 0.0 1
14 {} {0.599442782244 0.463521452441 0.692444004748} Si40 63 0.0 1
14 {} {0.594238059516 0.228867128792 0.815042703745} Si41 64 0.0 1
8 {} {0.861625230573 0.589285460255 0.0443090583679} O13 65 0.0 1
1 {} {0.761894896612 0.59329321223 0.104721056059} H12 66 0.0 1
8 {} {0.592218402106 0.593471925411 0.743162699337} O14 67 0.0 1
14 {} {0.60360716334 0.65764309328 0.741051252454} Si42 68 0.0 1
8 {} {0.833519053884 0.176516620885 0.0410134554986} O15 69 0.0 1
1 {} {0.432306763157 0.173046431276 0.101262083423} H13 70 0.0 1
8 {} {0.583479754538 0.177877979196 0.715041746695} O16 71 0.0 1
1 {} {0.6828411165 0.174607033803 0.654924961544} H14 72 0.0 1
7 {} {0.467570415306 0.683687713577 0.634970039296} N 73 0.0 1
1 {} {0.457762087561 0.724831286899 0.640170456355} H16 74 0.0 1
9 {} {0.806821540706 0.672250683579 0.721644136307} F4 75 0.0 1
9 {} {0.390290456112 0.68049077364 0.387866200229} F5 76 0.0 1
9 {} {0.562454804944 0.681169614103 0.874694151687} F3 77 0.0 1
9 {} {0.140273081417 0.670551183289 0.535983195054} F1 78 0.0 1
9 {} {0.423620712873 0.793604577029 0.66603712963} F2 79 0.0 1
9 {} {0.579681289659 0.795591171515 0.562976890119} 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