iterations/neb0_image09_iter52.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 {} {0.849613470626 0.307934116231 0.0625750200173} Si1 1 0.0 1
14 {} {0.850228832368 0.385255659465 0.444373698854} Si2 2 0.0 1
14 {} {0.0995446030035 0.307636602463 0.192587939683} Si3 3 0.0 1
14 {} {0.0997722492184 0.383588031793 0.317856724138} Si4 4 0.0 1
14 {} {0.860350467037 0.542702123642 0.439551839057} Si5 5 0.0 1
14 {} {0.104195721437 0.537922099535 0.30507339299} Si6 6 0.0 1
14 {} {0.848431557691 0.458940157689 0.0662547596308} Si7 7 0.0 1
14 {} {0.845903947103 0.229976186811 0.442258459012} Si8 8 0.0 1
14 {} {0.099679456078 0.458727123569 0.192783254738} Si9 9 0.0 1
14 {} {0.0956485336476 0.229195696363 0.31364066016} Si10 10 0.0 1
8 {} {0.337044535915 0.591951094906 0.524355561312} O1 11 0.0 1
14 {} {0.351587196916 0.659099689297 0.517479585609} Si11 12 0.0 1
8 {} {0.112974846565 0.589499060966 0.20837862362} O2 13 0.0 1
1 {} {0.0125978574552 0.594311182347 0.149012620829} H1 14 0.0 1
8 {} {0.334885495024 0.17819002435 0.540367188812} O3 15 0.0 1
1 {} {0.933771227446 0.175297579987 0.601001567915} H2 16 0.0 1
8 {} {0.0845902489168 0.177459342003 0.215919653307} O4 17 0.0 1
1 {} {0.183588229272 0.173891764616 0.155798727872} H3 18 0.0 1
14 {} {0.850110373191 0.30819787527 0.565173558577} Si12 19 0.0 1
14 {} {0.84968116888 0.384563226568 0.938768823798} Si13 20 0.0 1
14 {} {0.0999303852353 0.309591325492 0.694626704193} Si14 21 0.0 1
14 {} {0.10070841648 0.388284608679 0.812874076545} Si15 22 0.0 1
14 {} {0.852242420091 0.53763954099 0.95110866152} Si16 23 0.0 1
14 {} {0.103438170788 0.543384732607 0.820674020689} Si17 24 0.0 1
14 {} {0.851204925413 0.464307080239 0.560499973285} Si18 25 0.0 1
14 {} {0.845974632179 0.229280705501 0.942579445389} Si19 26 0.0 1
14 {} {0.101334650709 0.466842149972 0.69051649115} Si20 27 0.0 1
14 {} {0.0961928247172 0.230474129517 0.814949227077} Si21 28 0.0 1
8 {} {0.364039170552 0.589347740728 0.0468625837838} O5 29 0.0 1
1 {} {0.263604935519 0.594176737916 0.106794293985} H4 30 0.0 1
8 {} {0.109771375454 0.604395909993 0.780473215401} O6 31 0.0 1
1 {} {0.110867905775 0.625938480022 0.702597278424} H5 32 0.0 1
8 {} {0.334861897477 0.177777704122 0.0410663839972} O7 33 0.0 1
1 {} {0.933886455251 0.174078503788 0.100977026536} H6 34 0.0 1
8 {} {0.0849659283928 0.179953244165 0.713873348232} O8 35 0.0 1
1 {} {0.184528690057 0.176048100725 0.654164164862} H7 36 0.0 1
14 {} {0.34954697781 0.307967894995 0.062660035464} Si22 37 0.0 1
14 {} {0.350030533948 0.385357907852 0.443988765392} Si23 38 0.0 1
14 {} {0.599601404261 0.308115922349 0.19250628493} Si24 39 0.0 1
14 {} {0.60047290535 0.384015174766 0.318312975741} Si25 40 0.0 1
14 {} {0.35296267351 0.541171995992 0.434766400444} Si26 41 0.0 1
14 {} {0.608158756826 0.541592504168 0.311039620189} Si27 42 0.0 1
14 {} {0.353539257802 0.458828985438 0.0687139956462} Si28 43 0.0 1
14 {} {0.345540661627 0.229748507915 0.442101572411} Si29 44 0.0 1
14 {} {0.602717548544 0.460790463378 0.19856122763} Si30 45 0.0 1
14 {} {0.595806103138 0.22968778403 0.313873387316} Si31 46 0.0 1
8 {} {0.875111560565 0.590878346637 0.539539694082} O9 47 0.0 1
1 {} {0.950262946675 0.622344209 0.531450780941} H8 48 0.0 1
8 {} {0.616911524823 0.591360583962 0.209821089781} O10 49 0.0 1
1 {} {0.514802574349 0.595627901668 0.151726732823} H9 50 0.0 1
8 {} {0.834625174923 0.178518276943 0.540761408973} O11 51 0.0 1
1 {} {0.433936573424 0.174732595965 0.600564693007} H10 52 0.0 1
8 {} {0.585016257227 0.178051088652 0.215852794163} O12 53 0.0 1
1 {} {0.68401241124 0.174421900034 0.155738884079} H11 54 0.0 1
14 {} {0.349131310142 0.308113397923 0.564601643811} Si32 55 0.0 1
14 {} {0.350922664558 0.384792120135 0.93968918386} Si33 56 0.0 1
14 {} {0.599362530157 0.308721868059 0.693567718452} Si34 57 0.0 1
14 {} {0.60002574497 0.386824833835 0.812303243048} Si35 58 0.0 1
14 {} {0.353776059277 0.537090823266 0.953451688334} Si36 59 0.0 1
14 {} {0.600804916061 0.541654736355 0.818874255655} Si37 60 0.0 1
14 {} {0.351466721591 0.464313848059 0.560293032461} Si38 61 0.0 1
14 {} {0.346222354687 0.229276756724 0.942720781997} Si39 62 0.0 1
14 {} {0.601171725216 0.465068166024 0.690886387959} Si40 63 0.0 1
14 {} {0.595996191731 0.229985937917 0.814601043333} Si41 64 0.0 1
8 {} {0.861342754643 0.590062371145 0.0442246185981} O13 65 0.0 1
1 {} {0.762378223241 0.594667597446 0.105702488421} H12 66 0.0 1
8 {} {0.594687296653 0.597204164882 0.744214310581} O14 67 0.0 1
14 {} {0.588387898495 0.662964783189 0.745217187139} Si42 68 0.0 1
8 {} {0.8348738209 0.177773758109 0.0408948779821} O15 69 0.0 1
1 {} {0.43385660537 0.174241732002 0.101213346353} H13 70 0.0 1
8 {} {0.584803043691 0.179183636516 0.714310133005} O16 71 0.0 1
1 {} {0.684127139393 0.175595827125 0.654291569662} H14 72 0.0 1
7 {} {0.443194209129 0.688999472286 0.645695947314} N 73 0.0 1
1 {} {0.43778667759 0.752789059084 0.653214747752} H16 74 0.0 1
9 {} {0.7845484572 0.680782639421 0.719338723161} F4 75 0.0 1
9 {} {0.266314878674 0.682927457452 0.392564853301} F5 76 0.0 1
9 {} {0.545936562907 0.679198566418 0.884586769464} F3 77 0.0 1
9 {} {0.140987046583 0.661882157485 0.58558643969} F1 78 0.0 1
9 {} {0.436718614892 0.791763778512 0.659678777938} F2 79 0.0 1
9 {} {0.552410586059 0.65948343165 0.45269871534} 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
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@data
@end