iterations/neb0_image09_iter18.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 {} {0.849569971571 0.308073149657 0.0623545793186} Si1 1 0.0 1
14 {} {0.850258497561 0.385384284987 0.444269385967} Si2 2 0.0 1
14 {} {0.0995160931007 0.307726331418 0.192342360497} Si3 3 0.0 1
14 {} {0.0997253812355 0.383674388535 0.317577354927} Si4 4 0.0 1
14 {} {0.860726359668 0.543214386342 0.439612523873} Si5 5 0.0 1
14 {} {0.102901396001 0.537738781634 0.304606738443} Si6 6 0.0 1
14 {} {0.84683509458 0.45927239025 0.0667514673832} Si7 7 0.0 1
14 {} {0.845966181597 0.230119861881 0.442248474973} Si8 8 0.0 1
14 {} {0.0992937136301 0.458711047512 0.191960145708} Si9 9 0.0 1
14 {} {0.0956731272727 0.229317226491 0.313595550684} Si10 10 0.0 1
8 {} {0.326103162281 0.590652196741 0.527555527397} O1 11 0.0 1
14 {} {0.347222996714 0.657991412543 0.518549763483} Si11 12 0.0 1
8 {} {0.113239603799 0.589556264148 0.208393727827} O2 13 0.0 1
1 {} {0.0131963376949 0.594434374218 0.148774984592} H1 14 0.0 1
8 {} {0.334836457844 0.178091049163 0.540228175585} O3 15 0.0 1
1 {} {0.933725842517 0.175383029601 0.600929504257} H2 16 0.0 1
8 {} {0.0845569406901 0.1775546478 0.215928667506} O4 17 0.0 1
1 {} {0.183555612911 0.174015461663 0.155810038742} H3 18 0.0 1
14 {} {0.850289127288 0.308359909024 0.56511834687} Si12 19 0.0 1
14 {} {0.849325359495 0.384846972955 0.938983400058} Si13 20 0.0 1
14 {} {0.0998633634364 0.309759760345 0.694816958574} Si14 21 0.0 1
14 {} {0.100765047796 0.388425307605 0.813212348097} Si15 22 0.0 1
14 {} {0.852536909487 0.537670337365 0.950838330889} Si16 23 0.0 1
14 {} {0.104275924823 0.542796063329 0.820908526308} Si17 24 0.0 1
14 {} {0.85140358254 0.464513845002 0.559980451877} Si18 25 0.0 1
14 {} {0.845973926322 0.229369438638 0.942499947088} Si19 26 0.0 1
14 {} {0.101403388469 0.466545432673 0.69004549427} Si20 27 0.0 1
14 {} {0.0961392946162 0.230605201978 0.814924584361} Si21 28 0.0 1
8 {} {0.363590906014 0.589615933172 0.0466736233061} O5 29 0.0 1
1 {} {0.263429636874 0.594215528976 0.107091976255} H4 30 0.0 1
8 {} {0.109343803655 0.60401604116 0.781206449874} O6 31 0.0 1
1 {} {0.107694465477 0.626976028602 0.705624705508} H5 32 0.0 1
8 {} {0.334881017235 0.177895637415 0.0410512053914} O7 33 0.0 1
1 {} {0.933869334724 0.174222448708 0.10099327259} H6 34 0.0 1
8 {} {0.085052746783 0.180095048569 0.713807570946} O8 35 0.0 1
1 {} {0.184590738976 0.176210566465 0.654065887549} H7 36 0.0 1
14 {} {0.349671546622 0.308103325809 0.062510954199} Si22 37 0.0 1
14 {} {0.350337203439 0.384669643512 0.443319574999} Si23 38 0.0 1
14 {} {0.59969828796 0.308342881145 0.192345914998} Si24 39 0.0 1
14 {} {0.600808727801 0.384366270272 0.317897836043} Si25 40 0.0 1
14 {} {0.349231981525 0.540247123539 0.435522090962} Si26 41 0.0 1
14 {} {0.606825302689 0.542909403538 0.313545656607} Si27 42 0.0 1
14 {} {0.354540018606 0.45902506327 0.0692282664625} Si28 43 0.0 1
14 {} {0.34548695721 0.229719515352 0.442142027041} Si29 44 0.0 1
14 {} {0.602301073584 0.46186548719 0.200710330549} Si30 45 0.0 1
14 {} {0.595804133975 0.2298846041 0.313887440357} Si31 46 0.0 1
8 {} {0.874010560344 0.591027033755 0.540661798021} O9 47 0.0 1
1 {} {0.953646814025 0.621609605673 0.535718340187} H8 48 0.0 1
8 {} {0.617456068011 0.591404093848 0.208775802952} O10 49 0.0 1
1 {} {0.515425926974 0.595787271734 0.150505286665} H9 50 0.0 1
8 {} {0.834576001483 0.178642183993 0.540712761367} O11 51 0.0 1
1 {} {0.433809948429 0.174762975793 0.600524469133} H10 52 0.0 1
8 {} {0.585045043802 0.178223456752 0.21590144819} O12 53 0.0 1
1 {} {0.684031251727 0.17458016403 0.155792572749} H11 54 0.0 1
14 {} {0.349069520874 0.307878844493 0.564869569077} Si32 55 0.0 1
14 {} {0.351605294955 0.384995742994 0.93965142848} Si33 56 0.0 1
14 {} {0.59954011828 0.308813975848 0.693498016457} Si34 57 0.0 1
14 {} {0.600383557278 0.387001825624 0.811915000931} Si35 58 0.0 1
14 {} {0.354505540358 0.537206164218 0.95364067854} Si36 59 0.0 1
14 {} {0.601231612771 0.541630691355 0.818708310162} Si37 60 0.0 1
14 {} {0.351727124637 0.463153663823 0.56048637244} Si38 61 0.0 1
14 {} {0.346212912188 0.22938808724 0.942666995652} Si39 62 0.0 1
14 {} {0.601621781261 0.465102570174 0.690512835689} Si40 63 0.0 1
14 {} {0.595989923566 0.23010308732 0.814606970739} Si41 64 0.0 1
8 {} {0.861913356259 0.590264601676 0.0434939325119} O13 65 0.0 1
1 {} {0.763342329948 0.594373852129 0.105666268995} H12 66 0.0 1
8 {} {0.595647962069 0.596954355415 0.742820670381} O14 67 0.0 1
14 {} {0.593578614202 0.662495771871 0.74266722436} Si42 68 0.0 1
8 {} {0.834879934409 0.177875913245 0.0408758403451} O15 69 0.0 1
1 {} {0.433901989783 0.174389255815 0.101175514715} H13 70 0.0 1
8 {} {0.584745651186 0.17932101857 0.714256353475} O16 71 0.0 1
1 {} {0.684086283802 0.17578457374 0.65423971556} H14 72 0.0 1
7 {} {0.449657040937 0.688257739526 0.641442192593} N 73 0.0 1
1 {} {0.441905886666 0.751955451196 0.646668977682} H16 74 0.0 1
9 {} {0.790593132271 0.680806982618 0.721400663328} F4 75 0.0 1
9 {} {0.266473346874 0.682430527899 0.393023529214} F5 76 0.0 1
9 {} {0.540091199102 0.680258376724 0.878976527805} F3 77 0.0 1
9 {} {0.138805638109 0.663010979943 0.587719581885} F1 78 0.0 1
9 {} {0.436319363457 0.790644575549 0.66221708688} F2 79 0.0 1
9 {} {0.554175363424 0.658115787837 0.454016455994} F6 80 0.0 1
@end
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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}}}
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@data
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@Columns AsymmetricBond
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
IgtJ int 0
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Name string {{}}
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Type string atom
UseColor int 0
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@data
@end