iterations/neb0_image09_iter23.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.84954490128 0.308041580684 0.0624308778328} Si1 1 0.0 1
14 {} {0.850214597664 0.385363159797 0.444331817008} Si2 2 0.0 1
14 {} {0.0995038110405 0.307695600798 0.192416789176} Si3 3 0.0 1
14 {} {0.09963425035 0.383670284684 0.317569518271} Si4 4 0.0 1
14 {} {0.860566415862 0.543178809871 0.439634923169} Si5 5 0.0 1
14 {} {0.102882847595 0.537745940167 0.304672882078} Si6 6 0.0 1
14 {} {0.846959017551 0.459222597741 0.0666997452296} Si7 7 0.0 1
14 {} {0.845940671362 0.230072861523 0.442252212966} Si8 8 0.0 1
14 {} {0.0992985705278 0.458723437699 0.192124007969} Si9 9 0.0 1
14 {} {0.0956510338785 0.229270462819 0.31359072344} Si10 10 0.0 1
8 {} {0.33346294277 0.592347811034 0.523838330372} O1 11 0.0 1
14 {} {0.350908637005 0.659557059205 0.51689963667} Si11 12 0.0 1
8 {} {0.113202131165 0.589457559442 0.208500499738} O2 13 0.0 1
1 {} {0.0132289805934 0.594392699186 0.149039767586} H1 14 0.0 1
8 {} {0.334826605668 0.178077146467 0.540260669788} O3 15 0.0 1
1 {} {0.933722822757 0.175361931273 0.600957366956} H2 16 0.0 1
8 {} {0.084538192003 0.177516791551 0.215914840376} O4 17 0.0 1
1 {} {0.183556867513 0.173978862567 0.15580838262} H3 18 0.0 1
14 {} {0.850212501831 0.308316029899 0.565084065807} Si12 19 0.0 1
14 {} {0.849280790071 0.384805720584 0.939032777469} Si13 20 0.0 1
14 {} {0.0998257943587 0.309699497265 0.694745842925} Si14 21 0.0 1
14 {} {0.100647029233 0.388308808649 0.813185255067} Si15 22 0.0 1
14 {} {0.852208943659 0.537571899445 0.950904417761} Si16 23 0.0 1
14 {} {0.104049482234 0.543182507899 0.820842545311} Si17 24 0.0 1
14 {} {0.851218185158 0.464517173455 0.559917123883} Si18 25 0.0 1
14 {} {0.845967214259 0.229339737543 0.942544893051} Si19 26 0.0 1
14 {} {0.101308285269 0.466395305818 0.689930346502} Si20 27 0.0 1
14 {} {0.0961286173106 0.230558009478 0.814901593134} Si21 28 0.0 1
8 {} {0.363516803938 0.589540780037 0.0466554134687} O5 29 0.0 1
1 {} {0.263469285379 0.59417697517 0.106984672002} H4 30 0.0 1
8 {} {0.109242576099 0.604143003284 0.781418898731} O6 31 0.0 1
1 {} {0.107220039595 0.626394174178 0.70522963252} H5 32 0.0 1
8 {} {0.334846004962 0.177847126296 0.0410569638332} O7 33 0.0 1
1 {} {0.933862518983 0.174177849092 0.100993087951} H6 34 0.0 1
8 {} {0.0849905818564 0.180042770776 0.713805515249} O8 35 0.0 1
1 {} {0.184567482537 0.176156174847 0.654100879144} H7 36 0.0 1
14 {} {0.349630560463 0.308057311378 0.0625631063032} Si22 37 0.0 1
14 {} {0.350237937542 0.384718347781 0.443302495935} Si23 38 0.0 1
14 {} {0.599653521546 0.308302506027 0.192390601027} Si24 39 0.0 1
14 {} {0.600785461965 0.384284738147 0.317987608599} Si25 40 0.0 1
14 {} {0.350065301698 0.540917470264 0.435676354418} Si26 41 0.0 1
14 {} {0.607143792592 0.542355720918 0.31263684872} Si27 42 0.0 1
14 {} {0.354359451196 0.459021348533 0.0691627942189} Si28 43 0.0 1
14 {} {0.34548141797 0.229687126367 0.44214781765} Si29 44 0.0 1
14 {} {0.602359056967 0.461569198165 0.200242697761} Si30 45 0.0 1
14 {} {0.595797615195 0.229830761671 0.313867709818} Si31 46 0.0 1
8 {} {0.873523882961 0.591001669043 0.540187028722} O9 47 0.0 1
1 {} {0.952700310737 0.621657324861 0.534342310348} H8 48 0.0 1
8 {} {0.616707751813 0.591467795719 0.209667898908} O10 49 0.0 1
1 {} {0.515396001601 0.595666931183 0.150857443531} H9 50 0.0 1
8 {} {0.834578678932 0.178607271812 0.540724201475} O11 51 0.0 1
1 {} {0.433821653688 0.174748420071 0.600541144083} H10 52 0.0 1
8 {} {0.585032887455 0.178168751865 0.215895543352} O12 53 0.0 1
1 {} {0.684007448833 0.174529270188 0.155770099642} H11 54 0.0 1
14 {} {0.349075876197 0.307879293836 0.564832045931} Si32 55 0.0 1
14 {} {0.351452311859 0.384954199806 0.939735014381} Si33 56 0.0 1
14 {} {0.599510224702 0.308780571164 0.693514836063} Si34 57 0.0 1
14 {} {0.600291637538 0.386964277089 0.811994315944} Si35 58 0.0 1
14 {} {0.354424521872 0.537170047301 0.953574274366} Si36 59 0.0 1
14 {} {0.60125727013 0.541438699978 0.819070921031} Si37 60 0.0 1
14 {} {0.351822231334 0.463353132902 0.560523057305} Si38 61 0.0 1
14 {} {0.346209713522 0.229341970522 0.942687460037} Si39 62 0.0 1
14 {} {0.601647604812 0.46507163139 0.690709107436} Si40 63 0.0 1
14 {} {0.595989129457 0.230056006731 0.81458800536} Si41 64 0.0 1
8 {} {0.861685401578 0.590194171668 0.0435441379636} O13 65 0.0 1
1 {} {0.763396377539 0.594397638454 0.105545706506} H12 66 0.0 1
8 {} {0.595916862456 0.596773128608 0.742965156044} O14 67 0.0 1
14 {} {0.593244035116 0.662527242592 0.743499377946} Si42 68 0.0 1
8 {} {0.834861536796 0.177840218653 0.0408885951188} O15 69 0.0 1
1 {} {0.433862646478 0.174346996184 0.101187558178} H13 70 0.0 1
8 {} {0.584722672183 0.179272198619 0.714253995753} O16 71 0.0 1
1 {} {0.684079647365 0.175731036878 0.654255538059} H14 72 0.0 1
7 {} {0.445377122047 0.688547950412 0.644986722214} N 73 0.0 1
1 {} {0.441919303873 0.752007309751 0.647474129318} H16 74 0.0 1
9 {} {0.790704369583 0.680635729746 0.720930670134} F4 75 0.0 1
9 {} {0.262097495507 0.682018404975 0.391814132167} F5 76 0.0 1
9 {} {0.541099097973 0.680184461257 0.880316112659} F3 77 0.0 1
9 {} {0.137573085294 0.66316724143 0.587641901689} F1 78 0.0 1
9 {} {0.435954267418 0.790544046781 0.661851961693} F2 79 0.0 1
9 {} {0.556380057722 0.657796591244 0.455625986499} 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
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@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