iterations/neb0_image03_iter52.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 {} {0.848389499658 0.307109415371 0.0630301334267} Si1 1 0.0 1
14 {} {0.848894628348 0.385180380782 0.44480249568} Si2 2 0.0 1
14 {} {0.0983643205428 0.307023674918 0.192963963208} Si3 3 0.0 1
14 {} {0.0986597846308 0.383215572962 0.31789088571} Si4 4 0.0 1
14 {} {0.855780412809 0.541121132084 0.436521494112} Si5 5 0.0 1
14 {} {0.103572692518 0.537562858496 0.307721913132} Si6 6 0.0 1
14 {} {0.849967664806 0.458780780133 0.0647461956989} Si7 7 0.0 1
14 {} {0.845062507872 0.229340076042 0.442146069285} Si8 8 0.0 1
14 {} {0.0997064735934 0.458526803548 0.193195207976} Si9 9 0.0 1
14 {} {0.0949349769694 0.228581224524 0.313960094278} Si10 10 0.0 1
8 {} {0.355302825832 0.592830095973 0.521865151329} O1 11 0.0 1
14 {} {0.332762583083 0.657181219254 0.52890491764} Si11 12 0.0 1
8 {} {0.111472570962 0.589719522563 0.211714753145} O2 13 0.0 1
1 {} {0.0117255445301 0.593339068419 0.151256164874} H1 14 0.0 1
8 {} {0.334066877415 0.177865432341 0.541118419055} O3 15 0.0 1
1 {} {0.933150121757 0.174781259701 0.601547653542} H2 16 0.0 1
8 {} {0.0837527344608 0.176873894549 0.215989302353} O4 17 0.0 1
1 {} {0.182759360335 0.17336227159 0.155842262988} H3 18 0.0 1
14 {} {0.848803526809 0.307682594424 0.564579164337} Si12 19 0.0 1
14 {} {0.849165560102 0.383697189749 0.939095010237} Si13 20 0.0 1
14 {} {0.09887573515 0.308213180022 0.69380413528} Si14 21 0.0 1
14 {} {0.0995286332463 0.386495291927 0.812330302608} Si15 22 0.0 1
14 {} {0.850045958131 0.537612870418 0.948615013343} Si16 23 0.0 1
14 {} {0.101168104725 0.541646686694 0.823811597482} Si17 24 0.0 1
14 {} {0.850182185633 0.464051417521 0.562604861694} Si18 25 0.0 1
14 {} {0.845037814745 0.228518277195 0.942671932994} Si19 26 0.0 1
14 {} {0.0991643416605 0.465431542672 0.693358736737} Si20 27 0.0 1
14 {} {0.0951401194784 0.229390494629 0.814883574275} Si21 28 0.0 1
8 {} {0.362684780275 0.588733027097 0.0468219457135} O5 29 0.0 1
1 {} {0.262483038799 0.593672671178 0.106135134419} H4 30 0.0 1
8 {} {0.128342074241 0.599103122189 0.753330436179} O6 31 0.0 1
1 {} {0.0312242151414 0.62243052956 0.734131245883} H5 32 0.0 1
8 {} {0.333882424752 0.176914436027 0.0410656368422} O7 33 0.0 1
1 {} {0.932954112637 0.173463059402 0.101197240561} H6 34 0.0 1
8 {} {0.0840911395465 0.178543330492 0.714516437923} O8 35 0.0 1
1 {} {0.183496822268 0.175027248774 0.654529430922} H7 36 0.0 1
14 {} {0.348359940639 0.307079344803 0.0630484865829} Si22 37 0.0 1
14 {} {0.348790492129 0.385364162453 0.444693585865} Si23 38 0.0 1
14 {} {0.59835011138 0.307073617561 0.19289676645} Si24 39 0.0 1
14 {} {0.599009823164 0.383276495109 0.317868730847} Si25 40 0.0 1
14 {} {0.354435071703 0.540049695041 0.433973947997} Si26 41 0.0 1
14 {} {0.60621932316 0.53842139018 0.308694876193} Si27 42 0.0 1
14 {} {0.350331104612 0.458314140626 0.0664523886224} Si28 43 0.0 1
14 {} {0.345032383751 0.229169437204 0.44201199134} Si29 44 0.0 1
14 {} {0.60099803254 0.458999221537 0.194132172678} Si30 45 0.0 1
14 {} {0.595064444293 0.228682258785 0.313986692622} Si31 46 0.0 1
8 {} {0.853465480606 0.593849702079 0.526515049937} O9 47 0.0 1
1 {} {0.941568732802 0.621847925902 0.520245563192} H8 48 0.0 1
8 {} {0.614297175109 0.590045871163 0.21153296386} O10 49 0.0 1
1 {} {0.513194173169 0.593876156395 0.152176764518} H9 50 0.0 1
8 {} {0.833887911597 0.178097083768 0.541391989567} O11 51 0.0 1
1 {} {0.433233963437 0.174472474059 0.601302612226} H10 52 0.0 1
8 {} {0.584058729206 0.177016987654 0.215927408246} O12 53 0.0 1
1 {} {0.683009081103 0.173523439875 0.155726093808} H11 54 0.0 1
14 {} {0.348602613153 0.30767925267 0.564251705332} Si32 55 0.0 1
14 {} {0.349435523666 0.383701733145 0.939524558263} Si33 56 0.0 1
14 {} {0.598567505973 0.307929790533 0.693537904152} Si34 57 0.0 1
14 {} {0.599090784228 0.385884868388 0.812203844534} Si35 58 0.0 1
14 {} {0.348767346524 0.536635271437 0.951348208252} Si36 59 0.0 1
14 {} {0.597057495731 0.539554697867 0.8240975936} Si37 60 0.0 1
14 {} {0.349079715971 0.464053378151 0.562941547718} Si38 61 0.0 1
14 {} {0.345086045612 0.228485382926 0.942742407918} Si39 62 0.0 1
14 {} {0.599584000157 0.464261521493 0.692315231173} Si40 63 0.0 1
14 {} {0.595044614856 0.229276496448 0.814796035229} Si41 64 0.0 1
8 {} {0.86167972414 0.589644678482 0.0447456944652} O13 65 0.0 1
1 {} {0.761866624603 0.594107150719 0.104998275586} H12 66 0.0 1
8 {} {0.594731072033 0.59427897739 0.743499994583} O14 67 0.0 1
14 {} {0.596971637918 0.658927171555 0.743139048895} Si42 68 0.0 1
8 {} {0.833990207617 0.176950090093 0.0409884059585} O15 69 0.0 1
1 {} {0.43288044889 0.173455208984 0.101239063554} H13 70 0.0 1
8 {} {0.583979425475 0.17832859168 0.71474295192} O16 71 0.0 1
1 {} {0.683303181978 0.174929018835 0.654651741498} H14 72 0.0 1
7 {} {0.452213776838 0.683791796987 0.642364963389} N 73 0.0 1
1 {} {0.441522968755 0.726612168983 0.649487493553} H16 74 0.0 1
9 {} {0.797795261153 0.674994624733 0.720145163484} F4 75 0.0 1
9 {} {0.362421059785 0.679858881771 0.393158228905} F5 76 0.0 1
9 {} {0.560083773639 0.68004088111 0.879717216894} F3 77 0.0 1
9 {} {0.125816949226 0.668176836521 0.548659587361} F1 78 0.0 1
9 {} {0.450322568172 0.78439717858 0.644373876285} F2 79 0.0 1
9 {} {0.57824615064 0.766297605304 0.515303629301} 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