iterations/neb0_image09_iter42.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 {} {0.84962152537 0.307901151226 0.0626810463734} Si1 1 0.0 1
14 {} {0.850240044784 0.38521842467 0.444369617311} Si2 2 0.0 1
14 {} {0.0995361778836 0.30761292232 0.192608491978} Si3 3 0.0 1
14 {} {0.09971997859 0.383557160693 0.317918676623} Si4 4 0.0 1
14 {} {0.860030234877 0.542738078159 0.439722802092} Si5 5 0.0 1
14 {} {0.105006938539 0.538033031712 0.305608049775} Si6 6 0.0 1
14 {} {0.848963620644 0.458829629599 0.0661664875144} Si7 7 0.0 1
14 {} {0.845873820227 0.229925401456 0.442230326695} Si8 8 0.0 1
14 {} {0.0997907600846 0.458713458571 0.192969800237} Si9 9 0.0 1
14 {} {0.0956192686043 0.229156968709 0.313658428132} Si10 10 0.0 1
8 {} {0.34019010952 0.591893896217 0.523837922035} O1 11 0.0 1
14 {} {0.350251093288 0.660154575825 0.51802180983} Si11 12 0.0 1
8 {} {0.11285615817 0.589435831345 0.208415252338} O2 13 0.0 1
1 {} {0.0124272473466 0.594305536375 0.1490499458} H1 14 0.0 1
8 {} {0.334910716131 0.178202335295 0.540413993238} O3 15 0.0 1
1 {} {0.933772952399 0.175275754908 0.601018136475} H2 16 0.0 1
8 {} {0.0846131126679 0.177435903551 0.21591337929} O4 17 0.0 1
1 {} {0.183583985768 0.173852777602 0.155796377541} H3 18 0.0 1
14 {} {0.85003546805 0.308144090613 0.565241208883} Si12 19 0.0 1
14 {} {0.849682286077 0.38446278424 0.938759489555} Si13 20 0.0 1
14 {} {0.0999195973781 0.309521888777 0.694521572736} Si14 21 0.0 1
14 {} {0.100695089154 0.388239656496 0.81288339251} Si15 22 0.0 1
14 {} {0.852165352891 0.537598482862 0.951106745626} Si16 23 0.0 1
14 {} {0.103149919839 0.543892326568 0.82041145306} Si17 24 0.0 1
14 {} {0.851134097572 0.464167900042 0.560768912105} Si18 25 0.0 1
14 {} {0.845963463679 0.229252336903 0.942582773387} Si19 26 0.0 1
14 {} {0.101257713659 0.466901058184 0.690613011061} Si20 27 0.0 1
14 {} {0.0961565419292 0.230421639706 0.815007025451} Si21 28 0.0 1
8 {} {0.364187575624 0.589251819791 0.0469033086389} O5 29 0.0 1
1 {} {0.263747481518 0.594152825458 0.106655306485} H4 30 0.0 1
8 {} {0.109749968498 0.604116102593 0.780880935947} O6 31 0.0 1
1 {} {0.111449182881 0.625731568908 0.701497769241} H5 32 0.0 1
8 {} {0.334862206454 0.177749936153 0.0410727094126} O7 33 0.0 1
1 {} {0.933880450179 0.174035693451 0.100972179121} H6 34 0.0 1
8 {} {0.0849472111996 0.179917362931 0.713885806152} O8 35 0.0 1
1 {} {0.184500862148 0.175990902494 0.654189051955} H7 36 0.0 1
14 {} {0.349509955432 0.307948546828 0.0627627359113} Si22 37 0.0 1
14 {} {0.349888671855 0.385637627799 0.444112602625} Si23 38 0.0 1
14 {} {0.599571748016 0.308030480783 0.192480283151} Si24 39 0.0 1
14 {} {0.600434238975 0.383898002324 0.31841666102} Si25 40 0.0 1
14 {} {0.354118299663 0.540954806246 0.433402251884} Si26 41 0.0 1
14 {} {0.608286283234 0.541186628805 0.310273421509} Si27 42 0.0 1
14 {} {0.35318002177 0.458770608355 0.0686303118507} Si28 43 0.0 1
14 {} {0.345549387416 0.22972979619 0.442038645605} Si29 44 0.0 1
14 {} {0.602624548622 0.460416991186 0.197961946558} Si30 45 0.0 1
14 {} {0.595834153007 0.229630699919 0.313877311252} Si31 46 0.0 1
8 {} {0.8752818289 0.590699471972 0.538939901653} O9 47 0.0 1
1 {} {0.949646894183 0.622610990127 0.530264523302} H8 48 0.0 1
8 {} {0.616538573847 0.591361974874 0.210331066342} O10 49 0.0 1
1 {} {0.514659369196 0.59555357912 0.152149668346} H9 50 0.0 1
8 {} {0.834645238604 0.178496098024 0.540777998957} O11 51 0.0 1
1 {} {0.4339669108 0.174709692205 0.600584547035} H10 52 0.0 1
8 {} {0.585015571271 0.178016334921 0.215832859879} O12 53 0.0 1
1 {} {0.683992390441 0.17437861767 0.155732754272} H11 54 0.0 1
14 {} {0.349127665589 0.308171712617 0.564613105815} Si32 55 0.0 1
14 {} {0.350741039344 0.384745042037 0.939699413119} Si33 56 0.0 1
14 {} {0.599337393151 0.308684065209 0.693578616313} Si34 57 0.0 1
14 {} {0.599934221694 0.386734211886 0.8125219675} Si35 58 0.0 1
14 {} {0.353490369074 0.537095653471 0.953309695561} Si36 59 0.0 1
14 {} {0.600812805011 0.5418708564 0.818687427913} Si37 60 0.0 1
14 {} {0.351414091872 0.46484668542 0.560148041641} Si38 61 0.0 1
14 {} {0.34625144473 0.229233159338 0.942708336118} Si39 62 0.0 1
14 {} {0.601050610248 0.465025408832 0.690953241953} Si40 63 0.0 1
14 {} {0.595990025871 0.229940346215 0.814614459295} Si41 64 0.0 1
8 {} {0.861185754943 0.589988308924 0.0444487499812} O13 65 0.0 1
1 {} {0.762134856794 0.59476044401 0.105675527983} H12 66 0.0 1
8 {} {0.59470028159 0.597398628568 0.744714241546} O14 67 0.0 1
14 {} {0.587052355459 0.662693220104 0.746388430086} Si42 68 0.0 1
8 {} {0.834881695297 0.177753414562 0.0409045021208} O15 69 0.0 1
1 {} {0.433821613618 0.174199957647 0.101219443199} H13 70 0.0 1
8 {} {0.584821376077 0.179151137642 0.714313859835} O16 71 0.0 1
1 {} {0.684116229824 0.175539506321 0.65430564576} H14 72 0.0 1
7 {} {0.441680075744 0.689616863689 0.64773480733} N 73 0.0 1
1 {} {0.436895213323 0.753287572938 0.655065154505} H16 74 0.0 1
9 {} {0.782507404688 0.680657025794 0.718750633406} F4 75 0.0 1
9 {} {0.265835747296 0.683161883464 0.391079713429} F5 76 0.0 1
9 {} {0.547753359413 0.67895180451 0.8863333639} F3 77 0.0 1
9 {} {0.141945356813 0.661535979003 0.585177912635} F1 78 0.0 1
9 {} {0.436786508644 0.791541909442 0.658880795651} F2 79 0.0 1
9 {} {0.554538886025 0.660027331615 0.451501619871} 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
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
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@data
@end