iterations/neb0_image04_iter11.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 {} {0.848457897523 0.307188807014 0.0629486602127} Si1 1 0.0 1
14 {} {0.848907078405 0.38517053319 0.444563615201} Si2 2 0.0 1
14 {} {0.0983368643969 0.307076884428 0.192918379078} Si3 3 0.0 1
14 {} {0.0986468075655 0.383190055488 0.317840014854} Si4 4 0.0 1
14 {} {0.85651483148 0.541287576217 0.435928267761} Si5 5 0.0 1
14 {} {0.10314110924 0.537316108272 0.307074582332} Si6 6 0.0 1
14 {} {0.848146383331 0.458445376886 0.0657426064966} Si7 7 0.0 1
14 {} {0.84482857281 0.229323880013 0.442122719521} Si8 8 0.0 1
14 {} {0.0991391940433 0.4583317206 0.192637124662} Si9 9 0.0 1
14 {} {0.0947584741779 0.228617738042 0.313981308388} Si10 10 0.0 1
8 {} {0.348690480845 0.59220978976 0.522902517918} O1 11 0.0 1
14 {} {0.340134336672 0.657230312518 0.52458437049} Si11 12 0.0 1
8 {} {0.11226143749 0.589555530515 0.211165919629} O2 13 0.0 1
1 {} {0.0122706916971 0.59362013523 0.151050057866} H1 14 0.0 1
8 {} {0.333880773696 0.177844274665 0.541077813385} O3 15 0.0 1
1 {} {0.93299759359 0.174832680888 0.601604094799} H2 16 0.0 1
8 {} {0.0836887710143 0.17698541693 0.216016248432} O4 17 0.0 1
1 {} {0.182660288283 0.173418583609 0.155865683398} H3 18 0.0 1
14 {} {0.848677386024 0.307726821152 0.564516865437} Si12 19 0.0 1
14 {} {0.84919699472 0.383745223438 0.939002358588} Si13 20 0.0 1
14 {} {0.0985439901341 0.308288587305 0.693879062698} Si14 21 0.0 1
14 {} {0.0996185096002 0.38652064064 0.812416791764} Si15 22 0.0 1
14 {} {0.850749144693 0.536913192824 0.949771571912} Si16 23 0.0 1
14 {} {0.0988682660405 0.53855558483 0.825682066485} Si17 24 0.0 1
14 {} {0.850425920019 0.46406535122 0.561775419655} Si18 25 0.0 1
14 {} {0.844865314131 0.228558757033 0.94271029834} Si19 26 0.0 1
14 {} {0.0996429610096 0.464888711517 0.691971381715} Si20 27 0.0 1
14 {} {0.094907699844 0.229507238987 0.814931778593} Si21 28 0.0 1
8 {} {0.36183588158 0.588996468274 0.0463072568792} O5 29 0.0 1
1 {} {0.261996496295 0.593572050862 0.106486455616} H4 30 0.0 1
8 {} {0.118800054686 0.599380171523 0.756798811303} O6 31 0.0 1
1 {} {0.045154851864 0.626578743743 0.723485257719} H5 32 0.0 1
8 {} {0.33379137078 0.177036586057 0.0410843810275} O7 33 0.0 1
1 {} {0.932828298883 0.173541636067 0.101279422008} H6 34 0.0 1
8 {} {0.0840004135809 0.178751555412 0.714542885257} O8 35 0.0 1
1 {} {0.18337176874 0.175156468451 0.654581317477} H7 36 0.0 1
14 {} {0.348354758374 0.307178512203 0.0630391272219} Si22 37 0.0 1
14 {} {0.349220905287 0.384726602305 0.443995256619} Si23 38 0.0 1
14 {} {0.598448141229 0.307233637676 0.192796892821} Si24 39 0.0 1
14 {} {0.599340271026 0.383391731756 0.317714038815} Si25 40 0.0 1
14 {} {0.352975808181 0.538805297305 0.433144926336} Si26 41 0.0 1
14 {} {0.605891865053 0.53910654426 0.309846181167} Si27 42 0.0 1
14 {} {0.35096809209 0.458294682919 0.0669145346911} Si28 43 0.0 1
14 {} {0.344803092694 0.229091752034 0.442031023865} Si29 44 0.0 1
14 {} {0.600519191381 0.45943942318 0.195727940413} Si30 45 0.0 1
14 {} {0.594851743769 0.228734242452 0.313913181742} Si31 46 0.0 1
8 {} {0.853905344589 0.594240660225 0.526746683236} O9 47 0.0 1
1 {} {0.945625531682 0.621311011339 0.525236177527} H8 48 0.0 1
8 {} {0.615325529029 0.589781628697 0.209532958221} O10 49 0.0 1
1 {} {0.513494251136 0.593971829641 0.150719859516} H9 50 0.0 1
8 {} {0.833783762991 0.178160580151 0.541410276448} O11 51 0.0 1
1 {} {0.432945276889 0.174487203588 0.601345847334} H10 52 0.0 1
8 {} {0.583993879565 0.177120941589 0.215885234106} O12 53 0.0 1
1 {} {0.682901836198 0.173564688564 0.155658723586} H11 54 0.0 1
14 {} {0.348281822097 0.307454016554 0.564464582052} Si32 55 0.0 1
14 {} {0.349686181604 0.383776929827 0.939360608328} Si33 56 0.0 1
14 {} {0.598449791532 0.307933826873 0.693407734957} Si34 57 0.0 1
14 {} {0.599391381733 0.385859124907 0.812258149048} Si35 58 0.0 1
14 {} {0.350033547373 0.53667653854 0.951321376038} Si36 59 0.0 1
14 {} {0.598449789321 0.539914321105 0.822539488455} Si37 60 0.0 1
14 {} {0.350075887583 0.463136434632 0.562495416673} Si38 61 0.0 1
14 {} {0.344836352474 0.228554744971 0.942814762058} Si39 62 0.0 1
14 {} {0.600325977853 0.464168712051 0.691810873521} Si40 63 0.0 1
14 {} {0.594797095 0.229319942821 0.814903202512} Si41 64 0.0 1
8 {} {0.862092225849 0.589537025637 0.0440609943729} O13 65 0.0 1
1 {} {0.762612577205 0.593573704085 0.104999448971} H12 66 0.0 1
8 {} {0.592769038342 0.595339324532 0.742505906098} O14 67 0.0 1
14 {} {0.601889996776 0.659975969863 0.741902442114} Si42 68 0.0 1
8 {} {0.833944579584 0.177054107433 0.0410143995324} O15 69 0.0 1
1 {} {0.432800034511 0.173508791395 0.101218746149} H13 70 0.0 1
8 {} {0.583821454298 0.178483499229 0.714742596087} O16 71 0.0 1
1 {} {0.683129745508 0.175050033206 0.654655226056} H14 72 0.0 1
7 {} {0.464231751152 0.686445359843 0.635613236377} N 73 0.0 1
1 {} {0.449185969829 0.738309915841 0.644064879065} H16 74 0.0 1
9 {} {0.801948079847 0.675414935706 0.721177949742} F4 75 0.0 1
9 {} {0.351334560484 0.680803532671 0.386038044575} F5 76 0.0 1
9 {} {0.553052604038 0.68067692629 0.876066422704} F3 77 0.0 1
9 {} {0.139923640143 0.667515637343 0.55733986152} F1 78 0.0 1
9 {} {0.428038857898 0.788941064769 0.665879932128} F2 79 0.0 1
9 {} {0.568853550165 0.744939727937 0.520688812696} 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