iterations/neb0_image07_iter39.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 {} {0.849065552323 0.307611859678 0.0628864170558} Si1 1 0.0 1
14 {} {0.849693500799 0.385206603648 0.444498960866} Si2 2 0.0 1
14 {} {0.0990195486409 0.307357722683 0.192639636392} Si3 3 0.0 1
14 {} {0.0990301747927 0.383475897502 0.317592944745} Si4 4 0.0 1
14 {} {0.85721594678 0.541560002228 0.437220173029} Si5 5 0.0 1
14 {} {0.104430341185 0.53799208779 0.307641803457} Si6 6 0.0 1
14 {} {0.848830824335 0.458801187406 0.0660507930308} Si7 7 0.0 1
14 {} {0.845409378147 0.229692895879 0.44206883147} Si8 8 0.0 1
14 {} {0.0998707391859 0.458695134719 0.192821963083} Si9 9 0.0 1
14 {} {0.0952357080819 0.228951990544 0.31389472357} Si10 10 0.0 1
8 {} {0.36512653706 0.596257066957 0.51476300642} O1 11 0.0 1
14 {} {0.338321443006 0.661419073865 0.519098725543} Si11 12 0.0 1
8 {} {0.111984472783 0.589582830055 0.21014290088} O2 13 0.0 1
1 {} {0.0122766529483 0.593630099288 0.149958154618} H1 14 0.0 1
8 {} {0.334481405728 0.178061105985 0.540660794663} O3 15 0.0 1
1 {} {0.933435147346 0.175140617472 0.601270582913} H2 16 0.0 1
8 {} {0.0841508656867 0.177211850775 0.215992626114} O4 17 0.0 1
1 {} {0.183149392814 0.173740404171 0.155808029706} H3 18 0.0 1
14 {} {0.849490905591 0.307956843631 0.564959064862} Si12 19 0.0 1
14 {} {0.84946177704 0.384225766421 0.939148487361} Si13 20 0.0 1
14 {} {0.0993261001353 0.308922314071 0.694129591324} Si14 21 0.0 1
14 {} {0.100060450768 0.38735786148 0.812984982968} Si15 22 0.0 1
14 {} {0.850528245621 0.537154564983 0.949396976697} Si16 23 0.0 1
14 {} {0.100952437402 0.542012062169 0.8244529122} Si17 24 0.0 1
14 {} {0.850939873773 0.464105491939 0.561401018502} Si18 25 0.0 1
14 {} {0.845426291282 0.228958223738 0.942545952218} Si19 26 0.0 1
14 {} {0.100127219622 0.466223605197 0.691995972648} Si20 27 0.0 1
14 {} {0.0955817881688 0.230003276913 0.815021237585} Si21 28 0.0 1
8 {} {0.364215390194 0.588996359629 0.046562953319} O5 29 0.0 1
1 {} {0.263513310936 0.593790044612 0.105721322884} H4 30 0.0 1
8 {} {0.13052482912 0.603255604424 0.775472657532} O6 31 0.0 1
1 {} {0.070014936446 0.623338645316 0.711189727588} H5 32 0.0 1
8 {} {0.334314089361 0.177380379931 0.0410235886668} O7 33 0.0 1
1 {} {0.933384960907 0.173874950862 0.101106749866} H6 34 0.0 1
8 {} {0.0844826223662 0.179335341079 0.714159328507} O8 35 0.0 1
1 {} {0.183998606815 0.175678464943 0.654298740974} H7 36 0.0 1
14 {} {0.349088918153 0.307620228109 0.0629380835746} Si22 37 0.0 1
14 {} {0.349447596419 0.385460123026 0.443895484443} Si23 38 0.0 1
14 {} {0.59911342386 0.307724388695 0.192600646822} Si24 39 0.0 1
14 {} {0.600068775158 0.383695402137 0.318143247343} Si25 40 0.0 1
14 {} {0.35564792023 0.541479704431 0.433094263603} Si26 41 0.0 1
14 {} {0.606625503689 0.539583773363 0.310062251645} Si27 42 0.0 1
14 {} {0.352144621351 0.458733915407 0.0678324427228} Si28 43 0.0 1
14 {} {0.345264064318 0.22949361178 0.441866772543} Si29 44 0.0 1
14 {} {0.601792069872 0.459773428566 0.196135463631} Si30 45 0.0 1
14 {} {0.595400138886 0.2293136986 0.3139810581} Si31 46 0.0 1
8 {} {0.862362781083 0.592413097675 0.533850840096} O9 47 0.0 1
1 {} {0.944991933139 0.621615250273 0.5239131479} H8 48 0.0 1
8 {} {0.614526868931 0.591061499636 0.212234928248} O10 49 0.0 1
1 {} {0.514053659811 0.594345687947 0.152065220198} H9 50 0.0 1
8 {} {0.834230750113 0.178328445297 0.541013244409} O11 51 0.0 1
1 {} {0.43358515459 0.174696302805 0.600912787981} H10 52 0.0 1
8 {} {0.584533582925 0.177632506759 0.215917783125} O12 53 0.0 1
1 {} {0.683493881173 0.174103915492 0.155717804721} H11 54 0.0 1
14 {} {0.348879945618 0.307924658047 0.564702245432} Si32 55 0.0 1
14 {} {0.350340626664 0.38441905363 0.939768770415} Si33 56 0.0 1
14 {} {0.599093355206 0.308341721802 0.693520849039} Si34 57 0.0 1
14 {} {0.59977146188 0.386372112768 0.812402094513} Si35 58 0.0 1
14 {} {0.349687891305 0.5367495913 0.951516659049} Si36 59 0.0 1
14 {} {0.598746860664 0.539922281428 0.823696430724} Si37 60 0.0 1
14 {} {0.350519067707 0.464909972955 0.561828657255} Si38 61 0.0 1
14 {} {0.345574580075 0.228939645081 0.942664268354} Si39 62 0.0 1
14 {} {0.600826139251 0.464592967697 0.691620367218} Si40 63 0.0 1
14 {} {0.595431094096 0.229656195905 0.814803411712} Si41 64 0.0 1
8 {} {0.861636905686 0.589753280829 0.0439428556828} O13 65 0.0 1
1 {} {0.762584356829 0.594174901733 0.104748783928} H12 66 0.0 1
8 {} {0.597472169994 0.595443000911 0.745274135855} O14 67 0.0 1
14 {} {0.59854193553 0.659576970069 0.744540432481} Si42 68 0.0 1
8 {} {0.83443213082 0.177399197215 0.0408879583434} O15 69 0.0 1
1 {} {0.433318696279 0.173963093961 0.10122365032} H13 70 0.0 1
8 {} {0.584348951105 0.178776591301 0.714514219005} O16 71 0.0 1
1 {} {0.683699191974 0.17538402259 0.654418001893} H14 72 0.0 1
7 {} {0.449384041427 0.687071196297 0.644867081678} N 73 0.0 1
1 {} {0.437196562813 0.7518348229 0.654921350017} H16 74 0.0 1
9 {} {0.793322338831 0.678976646713 0.719159837451} F4 75 0.0 1
9 {} {0.292803639581 0.67809437876 0.380027681743} F5 76 0.0 1
9 {} {0.548154293829 0.680263343872 0.878704387949} F3 77 0.0 1
9 {} {0.136252746296 0.667385715344 0.571855970043} F1 78 0.0 1
9 {} {0.43398814653 0.789753908731 0.661517884801} F2 79 0.0 1
9 {} {0.566592490356 0.690721815999 0.490365530114} F6 80 0.0 1
@end
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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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end