./iterations/neb0_image04_iter2.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 {} {0.848463161166 0.307200121613 0.0629779090007} Si1 1 0.0 1
14 {} {0.848929709835 0.385164206491 0.44447808145} Si2 2 0.0 1
14 {} {0.0983205178904 0.307091642157 0.192894071107} Si3 3 0.0 1
14 {} {0.0987017924987 0.383181296314 0.317916065031} Si4 4 0.0 1
14 {} {0.8562674566 0.541688062529 0.436846404695} Si5 5 0.0 1
14 {} {0.103209119257 0.53734585928 0.306906279763} Si6 6 0.0 1
14 {} {0.848221604485 0.458396147676 0.0658023027018} Si7 7 0.0 1
14 {} {0.84481131441 0.22932982447 0.442094340781} Si8 8 0.0 1
14 {} {0.0991020691624 0.45832780886 0.192608044943} Si9 9 0.0 1
14 {} {0.0947382998241 0.22864084639 0.314021081515} Si10 10 0.0 1
8 {} {0.343993396024 0.591250044452 0.523559830773} O1 11 0.0 1
14 {} {0.349941332617 0.656228577923 0.518893992354} Si11 12 0.0 1
8 {} {0.112217019198 0.589565790316 0.211087010637} O2 13 0.0 1
1 {} {0.0123021765219 0.593615526309 0.151056710603} H1 14 0.0 1
8 {} {0.333848273343 0.177803224318 0.541083500057} O3 15 0.0 1
1 {} {0.932993443055 0.174850823461 0.601623692461} H2 16 0.0 1
8 {} {0.0836861272867 0.176955043045 0.216026905342} O4 17 0.0 1
1 {} {0.182651655387 0.173434374771 0.155854729124} H3 18 0.0 1
14 {} {0.848639548537 0.307721041717 0.564527488353} Si12 19 0.0 1
14 {} {0.849251573982 0.383714414612 0.93892458847} Si13 20 0.0 1
14 {} {0.0985027749413 0.30828876426 0.693817149249} Si14 21 0.0 1
14 {} {0.0996168555238 0.386518408112 0.81249102709} Si15 22 0.0 1
14 {} {0.851060833132 0.537025621227 0.949916878436} Si16 23 0.0 1
14 {} {0.100538215666 0.541589173727 0.821274605993} Si17 24 0.0 1
14 {} {0.850447279071 0.464117638003 0.561844441805} Si18 25 0.0 1
14 {} {0.844800437725 0.228581967284 0.942690374956} Si19 26 0.0 1
14 {} {0.0997961932489 0.464992311053 0.6919117934} Si20 27 0.0 1
14 {} {0.0948673976439 0.229526658469 0.815009217787} Si21 28 0.0 1
8 {} {0.36166055001 0.589000393481 0.046241261861} O5 29 0.0 1
1 {} {0.261997321733 0.593569199426 0.106571280896} H4 30 0.0 1
8 {} {0.108587762159 0.598693532096 0.757467641954} O6 31 0.0 1
1 {} {0.0530967994397 0.623843494167 0.726635552408} H5 32 0.0 1
8 {} {0.33378083752 0.177003873664 0.0410829241129} O7 33 0.0 1
1 {} {0.932820604985 0.173561300422 0.101307957446} H6 34 0.0 1
8 {} {0.0839900309932 0.178723274298 0.714556144869} O8 35 0.0 1
1 {} {0.183373304013 0.175176187698 0.654565114581} H7 36 0.0 1
14 {} {0.348345096221 0.307185515057 0.0630533703975} Si22 37 0.0 1
14 {} {0.349191968066 0.384712138524 0.443978492685} Si23 38 0.0 1
14 {} {0.598469665265 0.307228652059 0.192757740937} Si24 39 0.0 1
14 {} {0.599355656254 0.38337681081 0.317756659597} Si25 40 0.0 1
14 {} {0.352954891277 0.539337690605 0.434506503888} Si26 41 0.0 1
14 {} {0.605591116189 0.539522491884 0.309924135164} Si27 42 0.0 1
14 {} {0.350918186685 0.458237488157 0.066964065941} Si28 43 0.0 1
14 {} {0.344758893387 0.229113078709 0.442033701868} Si29 44 0.0 1
14 {} {0.600556127208 0.459493368406 0.195677507512} Si30 45 0.0 1
14 {} {0.594812645122 0.228752612003 0.313932479581} Si31 46 0.0 1
8 {} {0.854847444347 0.593915708143 0.525739429398} O9 47 0.0 1
1 {} {0.94496044198 0.621081837139 0.525959505695} H8 48 0.0 1
8 {} {0.615657712632 0.589566831637 0.208963168566} O10 49 0.0 1
1 {} {0.513650085689 0.593968992588 0.150838039303} H9 50 0.0 1
8 {} {0.83376355146 0.178121963663 0.541422238388} O11 51 0.0 1
1 {} {0.432921358956 0.174506724501 0.601365915949} H10 52 0.0 1
8 {} {0.583989056568 0.177081839823 0.215882831711} O12 53 0.0 1
1 {} {0.682897833737 0.173579299409 0.155637782842} H11 54 0.0 1
14 {} {0.348263428031 0.307438679331 0.564465842351} Si32 55 0.0 1
14 {} {0.349651768906 0.383750492843 0.93926967935} Si33 56 0.0 1
14 {} {0.59840492789 0.307930695841 0.693367319333} Si34 57 0.0 1
14 {} {0.599436834279 0.385861262739 0.812316210759} Si35 58 0.0 1
14 {} {0.350199089165 0.536771605621 0.951555002606} Si36 59 0.0 1
14 {} {0.598576575098 0.539995345686 0.821951097859} Si37 60 0.0 1
14 {} {0.350030433926 0.463163867142 0.562412171818} Si38 61 0.0 1
14 {} {0.344792551267 0.228580008615 0.942798078226} Si39 62 0.0 1
14 {} {0.60034527505 0.464138209232 0.691711879854} Si40 63 0.0 1
14 {} {0.594755918044 0.229341163716 0.81495964381} Si41 64 0.0 1
8 {} {0.862015185562 0.589543771876 0.0440268642077} O13 65 0.0 1
1 {} {0.762491888193 0.593539615308 0.105164510531} H12 66 0.0 1
8 {} {0.593070858665 0.595222872166 0.742856298305} O14 67 0.0 1
14 {} {0.599439160544 0.65998882164 0.740775288641} Si42 68 0.0 1
8 {} {0.833942305781 0.177015861636 0.0410109594918} O15 69 0.0 1
1 {} {0.432807229252 0.17352430137 0.10123512532} H13 70 0.0 1
8 {} {0.583811774428 0.178457639104 0.714753977345} O16 71 0.0 1
1 {} {0.683120792091 0.175073059449 0.654639120437} H14 72 0.0 1
7 {} {0.464996429894 0.685703350151 0.633452260181} N 73 0.0 1
1 {} {0.45208398344 0.736783486125 0.64284121369} H16 74 0.0 1
9 {} {0.800860908484 0.675408841065 0.721470455601} F4 75 0.0 1
9 {} {0.347097400799 0.681129759917 0.391200996521} F5 76 0.0 1
9 {} {0.553628966131 0.680687976099 0.875920647469} F3 77 0.0 1
9 {} {0.144299044925 0.667556490349 0.556242274079} F1 78 0.0 1
9 {} {0.428215609193 0.792629542127 0.665359518893} F2 79 0.0 1
9 {} {0.562835820779 0.744698073606 0.525534927623} F6 80 0.0 1
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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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Atom1 reference AsymmetricAtom
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Key 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
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Name string {{}}
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Type string atom
UseColor int 0
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@data
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