iterations/neb0_image06_iter57.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849238010977 0.307714036936 0.0632858711298} Si1 1 0.0 1
14 {} {0.849817465074 0.385195681636 0.444312113162} Si2 2 0.0 1
14 {} {0.0992449199338 0.307568332862 0.192514665271} Si3 3 0.0 1
14 {} {0.0992753753415 0.383631013413 0.318340715347} Si4 4 0.0 1
14 {} {0.856297694055 0.540098361753 0.437126458117} Si5 5 0.0 1
14 {} {0.101995335597 0.537335254674 0.307089089524} Si6 6 0.0 1
14 {} {0.850732141457 0.459045355859 0.0649783831873} Si7 7 0.0 1
14 {} {0.84537241412 0.229789419268 0.442077935765} Si8 8 0.0 1
14 {} {0.0995474649716 0.458613832065 0.192298019923} Si9 9 0.0 1
14 {} {0.0952444576658 0.229072454955 0.314062672915} Si10 10 0.0 1
8 {} {0.351615347599 0.593079777015 0.517755075479} O1 11 0.0 1
14 {} {0.319013349685 0.655294493773 0.521348773738} Si11 12 0.0 1
8 {} {0.110837823489 0.590214244848 0.211992296022} O2 13 0.0 1
1 {} {0.0119511837917 0.593136030475 0.150570525377} H1 14 0.0 1
8 {} {0.334722579925 0.178216224094 0.540591090943} O3 15 0.0 1
1 {} {0.93348853831 0.175284681884 0.601335982407} H2 16 0.0 1
8 {} {0.0843532953908 0.177202682579 0.216203418794} O4 17 0.0 1
1 {} {0.183159360621 0.173887714741 0.155794639441} H3 18 0.0 1
14 {} {0.849512932532 0.308034263481 0.565306032556} Si12 19 0.0 1
14 {} {0.849911724736 0.384224890442 0.938407805742} Si13 20 0.0 1
14 {} {0.0995614277574 0.309167164962 0.6937972135} Si14 21 0.0 1
14 {} {0.100147116051 0.387607106226 0.812637120398} Si15 22 0.0 1
14 {} {0.85145932446 0.538123414311 0.94775401137} Si16 23 0.0 1
14 {} {0.105670586428 0.542017903112 0.827325774507} Si17 24 0.0 1
14 {} {0.851109915158 0.463563035343 0.563607760253} Si18 25 0.0 1
14 {} {0.845393870194 0.229040262496 0.942469756475} Si19 26 0.0 1
14 {} {0.0998609825114 0.466647407674 0.692778767119} Si20 27 0.0 1
14 {} {0.0956145254563 0.230139724393 0.815017661537} Si21 28 0.0 1
8 {} {0.364904728402 0.589183461305 0.046889812225} O5 29 0.0 1
1 {} {0.263968658038 0.593797302507 0.105624173181} H4 30 0.0 1
8 {} {0.143333513549 0.601771702603 0.765335867489} O6 31 0.0 1
1 {} {0.047171931883 0.619129000051 0.723060388179} H5 32 0.0 1
8 {} {0.334482702981 0.177315652338 0.0408919940384} O7 33 0.0 1
1 {} {0.93340396219 0.1740033945 0.101111987845} H6 34 0.0 1
8 {} {0.0847086117967 0.179243839685 0.714452572674} O8 35 0.0 1
1 {} {0.183998829873 0.175803595386 0.654329241381} H7 36 0.0 1
14 {} {0.349147925864 0.307666913857 0.0632730018373} Si22 37 0.0 1
14 {} {0.349105662015 0.385725239108 0.444087532771} Si23 38 0.0 1
14 {} {0.599106087273 0.307865480533 0.19262039625} Si24 39 0.0 1
14 {} {0.59987359141 0.383998189992 0.318689800666} Si25 40 0.0 1
14 {} {0.35464869742 0.537815009737 0.429942209513} Si26 41 0.0 1
14 {} {0.608893395486 0.53845718787 0.308508219389} Si27 42 0.0 1
14 {} {0.351667621599 0.45814196544 0.0687873717315} Si28 43 0.0 1
14 {} {0.345259427633 0.229787831139 0.441912628358} Si29 44 0.0 1
14 {} {0.602892863036 0.459262155314 0.193189987234} Si30 45 0.0 1
14 {} {0.595343851905 0.229336331018 0.314168828059} Si31 46 0.0 1
8 {} {0.85760885759 0.591874562242 0.533443005152} O9 47 0.0 1
1 {} {0.936282812567 0.621529241887 0.516862026732} H8 48 0.0 1
8 {} {0.613556446793 0.591327993852 0.21367086233} O10 49 0.0 1
1 {} {0.51346766778 0.59371399147 0.152793562818} H9 50 0.0 1
8 {} {0.834465498895 0.178270438495 0.540882429802} O11 51 0.0 1
1 {} {0.433709147608 0.174951381743 0.600952675106} H10 52 0.0 1
8 {} {0.584689611686 0.177551768668 0.216074436546} O12 53 0.0 1
1 {} {0.683518103493 0.17423898575 0.15567523724} H11 54 0.0 1
14 {} {0.348925621901 0.308290450103 0.564627653306} Si32 55 0.0 1
14 {} {0.349720349153 0.384249443085 0.93927070978} Si33 56 0.0 1
14 {} {0.598932740051 0.30842764248 0.693098111859} Si34 57 0.0 1
14 {} {0.59933722313 0.386265860189 0.812920776009} Si35 58 0.0 1
14 {} {0.351720255324 0.536090864572 0.953028680577} Si36 59 0.0 1
14 {} {0.598143778738 0.539167919435 0.824368030714} Si37 60 0.0 1
14 {} {0.349167733434 0.463635306108 0.564242683121} Si38 61 0.0 1
14 {} {0.345537527572 0.229012945409 0.942622395441} Si39 62 0.0 1
14 {} {0.600164562905 0.464222097554 0.690977530449} Si40 63 0.0 1
14 {} {0.595342788883 0.229747966043 0.814816891335} Si41 64 0.0 1
8 {} {0.860297772416 0.590479426085 0.0442330110861} O13 65 0.0 1
1 {} {0.761412359732 0.594165584273 0.105286589766} H12 66 0.0 1
8 {} {0.593158398286 0.595484535598 0.742735647401} O14 67 0.0 1
14 {} {0.600754418193 0.658757047061 0.738192694712} Si42 68 0.0 1
8 {} {0.834568400656 0.177331617857 0.0407217772294} O15 69 0.0 1
1 {} {0.43331583851 0.174073955391 0.101303678274} H13 70 0.0 1
8 {} {0.58463293796 0.178685602148 0.714754500134} O16 71 0.0 1
1 {} {0.68378645108 0.175476431711 0.654430875493} H14 72 0.0 1
7 {} {0.474809054048 0.686651194931 0.615679572166} N 73 0.0 1
1 {} {0.429670856362 0.754736586011 0.65749489823} H16 74 0.0 1
9 {} {0.793840699252 0.679435348092 0.716036995766} F4 75 0.0 1
9 {} {0.315837361684 0.681440081551 0.388471263203} F5 76 0.0 1
9 {} {0.533718690382 0.683523998429 0.863913486612} F3 77 0.0 1
9 {} {0.127660044367 0.669288999392 0.57364361812} F1 78 0.0 1
9 {} {0.428019560068 0.793071488689 0.667708085449} F2 79 0.0 1
9 {} {0.610207922195 0.698014509095 0.521661262061} F6 80 0.0 1
@end
@Columns Cell
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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end