iterations/neb0_image09_iter29.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 {} {0.84954540806 0.308033289307 0.0624285447109} Si1 1 0.0 1
14 {} {0.850210984143 0.385356858372 0.444312088352} Si2 2 0.0 1
14 {} {0.0995066162548 0.307695259731 0.192447726445} Si3 3 0.0 1
14 {} {0.09962481424 0.383653540385 0.317615917524} Si4 4 0.0 1
14 {} {0.860245574672 0.543017873218 0.439740869198} Si5 5 0.0 1
14 {} {0.103118538112 0.537755819069 0.304691939488} Si6 6 0.0 1
14 {} {0.847065256369 0.459171793296 0.0666787619784} Si7 7 0.0 1
14 {} {0.845933658064 0.230067989268 0.442247444557} Si8 8 0.0 1
14 {} {0.0993005740914 0.458711326927 0.19218854829} Si9 9 0.0 1
14 {} {0.0956661124149 0.229266430225 0.31360398332} Si10 10 0.0 1
8 {} {0.333197644135 0.592438072025 0.523722468893} O1 11 0.0 1
14 {} {0.351016645053 0.658710014412 0.517736259101} Si11 12 0.0 1
8 {} {0.113171367397 0.589499683384 0.208416113217} O2 13 0.0 1
1 {} {0.0131408012506 0.594395896523 0.148987387515} H1 14 0.0 1
8 {} {0.334848533981 0.178091550139 0.54026779284} O3 15 0.0 1
1 {} {0.933727840557 0.175356985004 0.600957252603} H2 16 0.0 1
8 {} {0.0845568431226 0.177516212957 0.215912007996} O4 17 0.0 1
1 {} {0.183557704751 0.173970350015 0.155806504412} H3 18 0.0 1
14 {} {0.850207890939 0.308307378122 0.565091444042} Si12 19 0.0 1
14 {} {0.849364960115 0.384784355718 0.938997083122} Si13 20 0.0 1
14 {} {0.0998322732915 0.309680984439 0.694776138125} Si14 21 0.0 1
14 {} {0.100610915596 0.388307520437 0.813200943169} Si15 22 0.0 1
14 {} {0.852445807213 0.537574614093 0.950950691913} Si16 23 0.0 1
14 {} {0.10396898021 0.543122165907 0.820700550053} Si17 24 0.0 1
14 {} {0.851258904234 0.464502112492 0.55991687043} Si18 25 0.0 1
14 {} {0.84596009256 0.229341479569 0.942548721232} Si19 26 0.0 1
14 {} {0.101317356143 0.466522124589 0.690114488914} Si20 27 0.0 1
14 {} {0.0961502386474 0.230558615228 0.814893171463} Si21 28 0.0 1
8 {} {0.363690671154 0.589546029677 0.046706314962} O5 29 0.0 1
1 {} {0.263493597375 0.594169574066 0.106953149584} H4 30 0.0 1
8 {} {0.109236257328 0.604224170378 0.781309900031} O6 31 0.0 1
1 {} {0.107944142503 0.626391144303 0.704886319288} H5 32 0.0 1
8 {} {0.334865443739 0.177845583915 0.0410594218176} O7 33 0.0 1
1 {} {0.933864746606 0.174169191428 0.10098934384} H6 34 0.0 1
8 {} {0.0850021763642 0.180036852748 0.713804414468} O8 35 0.0 1
1 {} {0.184558424589 0.176147621501 0.654106553679} H7 36 0.0 1
14 {} {0.349637033509 0.308046351426 0.0625517840702} Si22 37 0.0 1
14 {} {0.350232432247 0.384787423022 0.443332375454} Si23 38 0.0 1
14 {} {0.59966231373 0.308288961654 0.192430442224} Si24 39 0.0 1
14 {} {0.600772192047 0.384225753016 0.318036059931} Si25 40 0.0 1
14 {} {0.350735942527 0.541163559673 0.436038110549} Si26 41 0.0 1
14 {} {0.606934778511 0.542319974816 0.312515246091} Si27 42 0.0 1
14 {} {0.354287955952 0.458994245075 0.0691097605706} Si28 43 0.0 1
14 {} {0.345494560313 0.229689640944 0.44212881408} Si29 44 0.0 1
14 {} {0.602467397591 0.461465687523 0.199995732181} Si30 45 0.0 1
14 {} {0.595786034608 0.229828581197 0.313863406396} Si31 46 0.0 1
8 {} {0.873908236168 0.591018821486 0.540241682725} O9 47 0.0 1
1 {} {0.952653986421 0.621799373194 0.534202924713} H8 48 0.0 1
8 {} {0.616839880134 0.591470293075 0.209597076517} O10 49 0.0 1
1 {} {0.515306916186 0.59565860805 0.150980358433} H9 50 0.0 1
8 {} {0.834595787039 0.178601249596 0.540729531582} O11 51 0.0 1
1 {} {0.433829936232 0.174743237336 0.600540207608} H10 52 0.0 1
8 {} {0.585043805216 0.178167145434 0.21589075687} O12 53 0.0 1
1 {} {0.684007488843 0.174522277339 0.155770720973} H11 54 0.0 1
14 {} {0.349087893013 0.307894435122 0.564808008745} Si32 55 0.0 1
14 {} {0.351387713632 0.384949163528 0.939741129456} Si33 56 0.0 1
14 {} {0.599501915885 0.308784976495 0.693542686512} Si34 57 0.0 1
14 {} {0.600282402848 0.386940190048 0.812031020872} Si35 58 0.0 1
14 {} {0.354290614266 0.537157830885 0.95357366675} Si36 59 0.0 1
14 {} {0.60110902111 0.541477305032 0.818937187515} Si37 60 0.0 1
14 {} {0.351706833642 0.463582042612 0.560419197513} Si38 61 0.0 1
14 {} {0.346194100617 0.229345787191 0.942689907242} Si39 62 0.0 1
14 {} {0.601626697224 0.465048710878 0.690710608343} Si40 63 0.0 1
14 {} {0.595996486084 0.230056515254 0.814589718682} Si41 64 0.0 1
8 {} {0.861584086326 0.590186082611 0.0436637628913} O13 65 0.0 1
1 {} {0.7632785891 0.594444538888 0.105571321197} H12 66 0.0 1
8 {} {0.596143557944 0.596972557587 0.743183881551} O14 67 0.0 1
14 {} {0.591625994816 0.662822718765 0.743203927948} Si42 68 0.0 1
8 {} {0.834874823664 0.177838304116 0.040892477856} O15 69 0.0 1
1 {} {0.433863302463 0.174337730055 0.101191512577} H13 70 0.0 1
8 {} {0.584744569022 0.179266804646 0.714253335194} O16 71 0.0 1
1 {} {0.684081887636 0.17571862486 0.654255730608} H14 72 0.0 1
7 {} {0.445808100153 0.688534417395 0.643918279183} N 73 0.0 1
1 {} {0.441354131165 0.752588629312 0.648621392267} H16 74 0.0 1
9 {} {0.789105304776 0.680538376007 0.720941318315} F4 75 0.0 1
9 {} {0.264360213454 0.682046770018 0.392680501086} F5 76 0.0 1
9 {} {0.542130352617 0.679977089091 0.880735125023} F3 77 0.0 1
9 {} {0.139313742607 0.662978073535 0.586974808298} F1 78 0.0 1
9 {} {0.436189371241 0.790173344907 0.661250192253} F2 79 0.0 1
9 {} {0.552996503132 0.658041635336 0.455148523799} F6 80 0.0 1
@end
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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}}}
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@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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