iterations/neb0_image07_iter64.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.84922580148 0.307549859506 0.0630749267064} Si1 1 0.0 1
14 {} {0.849659980001 0.385242260312 0.444873909583} Si2 2 0.0 1
14 {} {0.0992947924985 0.307402011129 0.19312326871} Si3 3 0.0 1
14 {} {0.0996065807112 0.383588903609 0.318311079449} Si4 4 0.0 1
14 {} {0.857859142619 0.540810675299 0.438109210798} Si5 5 0.0 1
14 {} {0.104521633365 0.53818214475 0.307468912961} Si6 6 0.0 1
14 {} {0.852011799759 0.458994149358 0.0648688048456} Si7 7 0.0 1
14 {} {0.845395386364 0.229659403313 0.44224558198} Si8 8 0.0 1
14 {} {0.100561780058 0.458930254509 0.194227837462} Si9 9 0.0 1
14 {} {0.0952901730309 0.228924267565 0.313973870803} Si10 10 0.0 1
8 {} {0.36784019465 0.596266822238 0.514317396929} O1 11 0.0 1
14 {} {0.344995250331 0.661718552874 0.517102974683} Si11 12 0.0 1
8 {} {0.110705202203 0.589834984773 0.210785661172} O2 13 0.0 1
1 {} {0.0109258693206 0.593118774263 0.150197658186} H1 14 0.0 1
8 {} {0.334585277225 0.178426326522 0.540825005632} O3 15 0.0 1
1 {} {0.93345584166 0.175103959758 0.601321618002} H2 16 0.0 1
8 {} {0.0842888594637 0.177190850916 0.216097599703} O4 17 0.0 1
1 {} {0.183149238432 0.173716181897 0.15580273178} H3 18 0.0 1
14 {} {0.849455312861 0.307909695268 0.564877063645} Si12 19 0.0 1
14 {} {0.850440295166 0.384130620716 0.93891269504} Si13 20 0.0 1
14 {} {0.0996613724412 0.309053950458 0.694129390489} Si14 21 0.0 1
14 {} {0.100211561725 0.387595207227 0.811645739908} Si15 22 0.0 1
14 {} {0.850421614575 0.537892840739 0.948899431316} Si16 23 0.0 1
14 {} {0.104483953846 0.542576060059 0.827168405659} Si17 24 0.0 1
14 {} {0.850996822309 0.46389176366 0.562918172182} Si18 25 0.0 1
14 {} {0.845436549453 0.228901319174 0.942659086872} Si19 26 0.0 1
14 {} {0.10007346515 0.466795370399 0.69357932293} Si20 27 0.0 1
14 {} {0.0956693975618 0.230066323054 0.814788469652} Si21 28 0.0 1
8 {} {0.365074203822 0.588656607962 0.0477594643} O5 29 0.0 1
1 {} {0.263542598618 0.594078687604 0.105671790541} H4 30 0.0 1
8 {} {0.142930960998 0.600983774521 0.765445213498} O6 31 0.0 1
1 {} {0.0538906203509 0.620010044678 0.719910570745} H5 32 0.0 1
8 {} {0.33433076292 0.177265788117 0.0410178350962} O7 33 0.0 1
1 {} {0.933366527278 0.173814086217 0.101082713687} H6 34 0.0 1
8 {} {0.0845538514557 0.179251897107 0.714346740066} O8 35 0.0 1
1 {} {0.183940949278 0.175659258929 0.654378088279} H7 36 0.0 1
14 {} {0.349033587808 0.307437468458 0.0629530915044} Si22 37 0.0 1
14 {} {0.349285651133 0.386395136259 0.44510153296} Si23 38 0.0 1
14 {} {0.598893258167 0.30773022989 0.193204582217} Si24 39 0.0 1
14 {} {0.599546097124 0.383973791086 0.318505095034} Si25 40 0.0 1
14 {} {0.357719032772 0.541837552661 0.433756595171} Si26 41 0.0 1
14 {} {0.60946391497 0.538442995043 0.30743408934} Si27 42 0.0 1
14 {} {0.35175670042 0.458134838707 0.0680789315376} Si28 43 0.0 1
14 {} {0.345294331244 0.229848440452 0.442076584837} Si29 44 0.0 1
14 {} {0.603539127073 0.459130553227 0.19360856025} Si30 45 0.0 1
14 {} {0.595347856144 0.229168905819 0.313989358914} Si31 46 0.0 1
8 {} {0.863153346192 0.591828735983 0.533333780522} O9 47 0.0 1
1 {} {0.936782223385 0.622588378535 0.515986508511} H8 48 0.0 1
8 {} {0.615083731505 0.590732373754 0.212456425447} O10 49 0.0 1
1 {} {0.513529360728 0.594118793006 0.152986067596} H9 50 0.0 1
8 {} {0.834343284137 0.178247587108 0.541011668238} O11 51 0.0 1
1 {} {0.433746401942 0.174853662477 0.600928450727} H10 52 0.0 1
8 {} {0.584549720083 0.177488133239 0.215942408032} O12 53 0.0 1
1 {} {0.683453398737 0.174031552854 0.155662734695} H11 54 0.0 1
14 {} {0.348925914119 0.308495476848 0.563999938765} Si32 55 0.0 1
14 {} {0.349527482201 0.384051475705 0.939552349805} Si33 56 0.0 1
14 {} {0.59878896168 0.30825377289 0.693525070261} Si34 57 0.0 1
14 {} {0.599565174135 0.386231163212 0.812399624728} Si35 58 0.0 1
14 {} {0.351517198081 0.536231355865 0.953365317452} Si36 59 0.0 1
14 {} {0.59821891412 0.539684818883 0.824370348974} Si37 60 0.0 1
14 {} {0.349378303577 0.465141363745 0.563072421848} Si38 61 0.0 1
14 {} {0.345505327147 0.228852974331 0.942796910312} Si39 62 0.0 1
14 {} {0.599835365719 0.464504242363 0.692175332398} Si40 63 0.0 1
14 {} {0.595327616205 0.229568531227 0.814637783899} Si41 64 0.0 1
8 {} {0.8605852575 0.590009831509 0.0446053219682} O13 65 0.0 1
1 {} {0.760914430309 0.594379361997 0.105041701067} H12 66 0.0 1
8 {} {0.596998131206 0.595287888823 0.745312087955} O14 67 0.0 1
14 {} {0.596125932567 0.659980484263 0.744603673321} Si42 68 0.0 1
8 {} {0.834450134766 0.177281908066 0.0408368704135} O15 69 0.0 1
1 {} {0.433277119931 0.17387718651 0.101267187789} H13 70 0.0 1
8 {} {0.584571835998 0.178616472438 0.714615760479} O16 71 0.0 1
1 {} {0.683806977244 0.175263554297 0.654425610906} H14 72 0.0 1
7 {} {0.443529616352 0.687498069031 0.648864253843} N 73 0.0 1
1 {} {0.432219320073 0.755231909744 0.660479178914} H16 74 0.0 1
9 {} {0.790759430054 0.678869703207 0.715044935191} F4 75 0.0 1
9 {} {0.301696265357 0.680727240782 0.378647073037} F5 76 0.0 1
9 {} {0.545591966538 0.680497858147 0.879005136856} F3 77 0.0 1
9 {} {0.138438464001 0.667024799453 0.56469024433} F1 78 0.0 1
9 {} {0.429750318618 0.793549003634 0.664627276786} F2 79 0.0 1
9 {} {0.570362599667 0.686141061281 0.489355177316} F6 80 0.0 1
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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
Atom2 reference AsymmetricAtom
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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