iterations/neb0_image05_iter23.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 {} {0.848627105183 0.307317295638 0.0631066350886} Si1 1 0.0 1
14 {} {0.849185868562 0.385169334885 0.444529074351} Si2 2 0.0 1
14 {} {0.0985677831624 0.307129837899 0.192647947166} Si3 3 0.0 1
14 {} {0.0986373626019 0.383303232266 0.317688217564} Si4 4 0.0 1
14 {} {0.856938996843 0.541574535646 0.436550621593} Si5 5 0.0 1
14 {} {0.102918172619 0.537352373773 0.307026027446} Si6 6 0.0 1
14 {} {0.847621310555 0.458630786824 0.0662395745268} Si7 7 0.0 1
14 {} {0.845094624742 0.229486618855 0.4419833298} Si8 8 0.0 1
14 {} {0.0992925448638 0.458428352316 0.191984804173} Si9 9 0.0 1
14 {} {0.0949391185089 0.228721391228 0.314087341675} Si10 10 0.0 1
8 {} {0.357353078188 0.594432836861 0.518365288159} O1 11 0.0 1
14 {} {0.325437805435 0.657482930232 0.521914410698} Si11 12 0.0 1
8 {} {0.11190410691 0.589760429471 0.211268766034} O2 13 0.0 1
1 {} {0.0125411126235 0.59353863378 0.150761958951} H1 14 0.0 1
8 {} {0.334047123374 0.177899716337 0.540963506339} O3 15 0.0 1
1 {} {0.93318968295 0.174936974847 0.601480723733} H2 16 0.0 1
8 {} {0.0837431552037 0.177016468473 0.215917814654} O4 17 0.0 1
1 {} {0.182875524053 0.17352567549 0.155833433419} H3 18 0.0 1
14 {} {0.849001274101 0.307807203018 0.564797623168} Si12 19 0.0 1
14 {} {0.849221650041 0.383970111413 0.939165237989} Si13 20 0.0 1
14 {} {0.0987656779036 0.308449960433 0.693941598402} Si14 21 0.0 1
14 {} {0.0997059239095 0.386593571428 0.812631521311} Si15 22 0.0 1
14 {} {0.848056353683 0.53709786687 0.948876459094} Si16 23 0.0 1
14 {} {0.0988261293617 0.542566369117 0.824313895693} Si17 24 0.0 1
14 {} {0.850445756598 0.463991648725 0.561957668443} Si18 25 0.0 1
14 {} {0.845142432629 0.22869476888 0.942478034057} Si19 26 0.0 1
14 {} {0.0992310438316 0.464568857306 0.690996028134} Si20 27 0.0 1
14 {} {0.0952212133966 0.229673825664 0.815035987136} Si21 28 0.0 1
8 {} {0.362884492095 0.588957723526 0.0463240263381} O5 29 0.0 1
1 {} {0.262643740642 0.593537635318 0.105726635795} H4 30 0.0 1
8 {} {0.131088758721 0.600912038567 0.762133724459} O6 31 0.0 1
1 {} {0.0476008972296 0.623515718971 0.723488616812} H5 32 0.0 1
8 {} {0.333880213881 0.177104680162 0.0411163422636} O7 33 0.0 1
1 {} {0.933060053023 0.173648887241 0.101197339278} H6 34 0.0 1
8 {} {0.0840820318291 0.178877232597 0.714347482314} O8 35 0.0 1
1 {} {0.183622622963 0.175318401758 0.654481469879} H7 36 0.0 1
14 {} {0.348656614629 0.307308048061 0.0631761482677} Si22 37 0.0 1
14 {} {0.349315615697 0.384817720561 0.44378959801} Si23 38 0.0 1
14 {} {0.598701563821 0.307438699289 0.192673622426} Si24 39 0.0 1
14 {} {0.59970895351 0.383545218828 0.318028126773} Si25 40 0.0 1
14 {} {0.353429788854 0.539551380088 0.432816223534} Si26 41 0.0 1
14 {} {0.60676157523 0.538874817291 0.309434398347} Si27 42 0.0 1
14 {} {0.351782450437 0.45860495678 0.067534940936} Si28 43 0.0 1
14 {} {0.345022779742 0.229237218642 0.44177812353} Si29 44 0.0 1
14 {} {0.600775936226 0.45937370664 0.195546998003} Si30 45 0.0 1
14 {} {0.595109830279 0.228958238125 0.314138187862} Si31 46 0.0 1
8 {} {0.854808868204 0.593901902914 0.529021262026} O9 47 0.0 1
1 {} {0.945192645247 0.620927078786 0.523504516483} H8 48 0.0 1
8 {} {0.613653342347 0.590519371264 0.211659616132} O10 49 0.0 1
1 {} {0.513854016968 0.593928072294 0.151020909412} H9 50 0.0 1
8 {} {0.833872018973 0.178211386021 0.541328462626} O11 51 0.0 1
1 {} {0.433213223689 0.17455497669 0.601179583} H10 52 0.0 1
8 {} {0.584095803814 0.177285239651 0.215867479041} O12 53 0.0 1
1 {} {0.683123464917 0.173746693331 0.155704460366} H11 54 0.0 1
14 {} {0.348430299666 0.307557920252 0.564747806382} Si32 55 0.0 1
14 {} {0.349930911845 0.384050719521 0.939649901103} Si33 56 0.0 1
14 {} {0.598725552718 0.308052708534 0.693224458783} Si34 57 0.0 1
14 {} {0.599504954397 0.386052594344 0.812226670611} Si35 58 0.0 1
14 {} {0.349760208361 0.536764092438 0.950330270679} Si36 59 0.0 1
14 {} {0.597438150893 0.539885697185 0.82472946925} Si37 60 0.0 1
14 {} {0.350328110391 0.463284817524 0.563280303164} Si38 61 0.0 1
14 {} {0.345116649868 0.228691764079 0.942617917493} Si39 62 0.0 1
14 {} {0.600716147572 0.464534751588 0.691519061758} Si40 63 0.0 1
14 {} {0.595065154474 0.229438509955 0.814988588769} Si41 64 0.0 1
8 {} {0.862358229605 0.589617055688 0.0440479352782} O13 65 0.0 1
1 {} {0.763137372713 0.59367037358 0.104380917482} H12 66 0.0 1
8 {} {0.591110449881 0.595916861699 0.742625157656} O14 67 0.0 1
14 {} {0.606816964877 0.659829128307 0.740788394646} Si42 68 0.0 1
8 {} {0.833994314155 0.177136689203 0.0410399451262} O15 69 0.0 1
1 {} {0.433007112946 0.173662720411 0.101213769083} H13 70 0.0 1
8 {} {0.583915210245 0.178545250695 0.714578935653} O16 71 0.0 1
1 {} {0.683377815791 0.175154582579 0.654571157862} H14 72 0.0 1
7 {} {0.476493918195 0.685634623649 0.62083100497} N 73 0.0 1
1 {} {0.435399134448 0.74979952385 0.651950474832} H16 74 0.0 1
9 {} {0.805679463788 0.677548190877 0.719824679075} F4 75 0.0 1
9 {} {0.343195720642 0.677097358585 0.383448265023} F5 76 0.0 1
9 {} {0.548778408575 0.681015214326 0.874231224714} F3 77 0.0 1
9 {} {0.123065493422 0.668757717458 0.566080881836} F1 78 0.0 1
9 {} {0.424031402595 0.788838038349 0.674182827499} F2 79 0.0 1
9 {} {0.580192267749 0.722118756688 0.519579463691} 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