./iterations/neb0_image05_iter55.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848734265356 0.307455046999 0.0634772039789} Si1 1 0.0 1
14 {} {0.849420557043 0.385196697861 0.444229414197} Si2 2 0.0 1
14 {} {0.098696006839 0.307322222728 0.192578062871} Si3 3 0.0 1
14 {} {0.0987290976133 0.38353122533 0.318094871346} Si4 4 0.0 1
14 {} {0.855121353803 0.540149972235 0.436531323996} Si5 5 0.0 1
14 {} {0.101820695744 0.537118138541 0.3075204638} Si6 6 0.0 1
14 {} {0.849981878994 0.459196467824 0.064012868731} Si7 7 0.0 1
14 {} {0.845139491551 0.229578951957 0.442017056815} Si8 8 0.0 1
14 {} {0.0988765037049 0.458592836273 0.191608894089} Si9 9 0.0 1
14 {} {0.0950129771442 0.228831510575 0.314119988151} Si10 10 0.0 1
8 {} {0.348842161045 0.591964897437 0.518880897554} O1 11 0.0 1
14 {} {0.32998790289 0.654820356329 0.516519578219} Si11 12 0.0 1
8 {} {0.110912877163 0.590212063664 0.212815229561} O2 13 0.0 1
1 {} {0.0121886734846 0.593113807356 0.151416029231} H1 14 0.0 1
8 {} {0.334411978439 0.178012896049 0.540780212411} O3 15 0.0 1
1 {} {0.933270743925 0.175109225879 0.601538411229} H2 16 0.0 1
8 {} {0.0841050162692 0.176982168962 0.216200844635} O4 17 0.0 1
1 {} {0.182886779049 0.173693604492 0.155775592333} H3 18 0.0 1
14 {} {0.849152111848 0.307894660118 0.565118961536} Si12 19 0.0 1
14 {} {0.849420724335 0.383970198534 0.938436535606} Si13 20 0.0 1
14 {} {0.0992356478913 0.30870046078 0.693513641735} Si14 21 0.0 1
14 {} {0.0996659591218 0.386951467628 0.812848769767} Si15 22 0.0 1
14 {} {0.850952634401 0.538369564598 0.946585489595} Si16 23 0.0 1
14 {} {0.104974648966 0.541583752815 0.82550052404} Si17 24 0.0 1
14 {} {0.850503112957 0.463666341377 0.56376355882} Si18 25 0.0 1
14 {} {0.845065622363 0.22880632817 0.942510221906} Si19 26 0.0 1
14 {} {0.0990423820799 0.465772672423 0.692912335546} Si20 27 0.0 1
14 {} {0.0952654883436 0.229745458235 0.815070129241} Si21 28 0.0 1
8 {} {0.363537377241 0.589224963177 0.0465633329365} O5 29 0.0 1
1 {} {0.263214341975 0.593587530244 0.105912879676} H4 30 0.0 1
8 {} {0.13674218296 0.600310765675 0.757680900062} O6 31 0.0 1
1 {} {0.0338355782842 0.619873827787 0.73154903833} H5 32 0.0 1
8 {} {0.334245997401 0.177059194527 0.0408803014962} O7 33 0.0 1
1 {} {0.93305628719 0.173799342714 0.101198756944} H6 34 0.0 1
8 {} {0.084495197138 0.178761676177 0.714710750722} O8 35 0.0 1
1 {} {0.183657542372 0.175448866032 0.654441390855} H7 36 0.0 1
14 {} {0.348727825581 0.307431265664 0.0634881563029} Si22 37 0.0 1
14 {} {0.348779082666 0.38539176928 0.443799295141} Si23 38 0.0 1
14 {} {0.598721202759 0.307501940805 0.192679373731} Si24 39 0.0 1
14 {} {0.599531519491 0.383754394004 0.318485180264} Si25 40 0.0 1
14 {} {0.353766374048 0.537181101266 0.430830996581} Si26 41 0.0 1
14 {} {0.607536088862 0.538000052051 0.308629427833} Si27 42 0.0 1
14 {} {0.350895602847 0.458166448349 0.0678427491203} Si28 43 0.0 1
14 {} {0.345030069819 0.229508638851 0.441872125869} Si29 44 0.0 1
14 {} {0.60207969949 0.459016996692 0.192531096334} Si30 45 0.0 1
14 {} {0.595074316441 0.229016970556 0.314272355607} Si31 46 0.0 1
8 {} {0.851457374766 0.593524763358 0.528875462848} O9 47 0.0 1
1 {} {0.939083780307 0.620860830527 0.516967231855} H8 48 0.0 1
8 {} {0.613043010994 0.590815283381 0.213413705932} O10 49 0.0 1
1 {} {0.513137251604 0.593336506222 0.152527904683} H9 50 0.0 1
8 {} {0.834255465701 0.178154830578 0.541099440781} O11 51 0.0 1
1 {} {0.433377474639 0.17483073243 0.60118173494} H10 52 0.0 1
8 {} {0.584384672301 0.177229875628 0.216175788815} O12 53 0.0 1
1 {} {0.683143599901 0.17395141464 0.155731009592} H11 54 0.0 1
14 {} {0.348679101395 0.307971669259 0.564537749397} Si32 55 0.0 1
14 {} {0.349451607735 0.383961086528 0.938974901067} Si33 56 0.0 1
14 {} {0.598668274443 0.308286238425 0.69295977237} Si34 57 0.0 1
14 {} {0.599191376906 0.386177879223 0.812916406157} Si35 58 0.0 1
14 {} {0.350960686124 0.536295603127 0.951962637651} Si36 59 0.0 1
14 {} {0.597032496902 0.539628551623 0.823714217259} Si37 60 0.0 1
14 {} {0.348631630007 0.463097324442 0.564809889576} Si38 61 0.0 1
14 {} {0.345162554847 0.228782706971 0.94263492405} Si39 62 0.0 1
14 {} {0.599767566238 0.46437579758 0.69135250291} Si40 63 0.0 1
14 {} {0.595020980512 0.229567034232 0.814901176298} Si41 64 0.0 1
8 {} {0.860504115946 0.590483040868 0.0441048928715} O13 65 0.0 1
1 {} {0.761586446305 0.593864369052 0.105309717793} H12 66 0.0 1
8 {} {0.590139997577 0.595587850928 0.740972888954} O14 67 0.0 1
14 {} {0.608379841938 0.658471304576 0.736143389244} Si42 68 0.0 1
8 {} {0.834266890573 0.177080544143 0.0407615561444} O15 69 0.0 1
1 {} {0.433018291405 0.173828568122 0.101328264957} H13 70 0.0 1
8 {} {0.58434372371 0.178469554844 0.714902912956} O16 71 0.0 1
1 {} {0.683456535172 0.175283510965 0.654555114776} H14 72 0.0 1
7 {} {0.483151616708 0.685826014819 0.613852848016} N 73 0.0 1
1 {} {0.419530043533 0.756009053618 0.665233630157} H16 74 0.0 1
9 {} {0.804767361912 0.677995599096 0.716917937283} F4 75 0.0 1
9 {} {0.343681514359 0.680390212547 0.382833838694} F5 76 0.0 1
9 {} {0.541044685189 0.684814962271 0.860419028288} F3 77 0.0 1
9 {} {0.137578369115 0.671234764282 0.56132862898} F1 78 0.0 1
9 {} {0.412472038232 0.79236083288 0.683447743655} F2 79 0.0 1
9 {} {0.60932860884 0.712507260194 0.535657257207} 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