./iterations/neb0_image02_iter33.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848111523798 0.306895327417 0.0632368205591} Si1 1 0.0 1
14 {} {0.848395891513 0.385098289668 0.444660334687} Si2 2 0.0 1
14 {} {0.0979967149282 0.306844585764 0.192989596777} Si3 3 0.0 1
14 {} {0.0982210052549 0.383035437276 0.31794232016} Si4 4 0.0 1
14 {} {0.854605438587 0.54099785039 0.435502465541} Si5 5 0.0 1
14 {} {0.103729218708 0.5373650704 0.308480832927} Si6 6 0.0 1
14 {} {0.849117247372 0.458246063075 0.0651488734352} Si7 7 0.0 1
14 {} {0.844591020317 0.229084926 0.442025197366} Si8 8 0.0 1
14 {} {0.0994460189856 0.458299777234 0.192927724618} Si9 9 0.0 1
14 {} {0.0945207250432 0.22838930893 0.314157263055} Si10 10 0.0 1
8 {} {0.361450382146 0.593327873078 0.518781715648} O1 11 0.0 1
14 {} {0.33730271408 0.657005496576 0.524385707443} Si11 12 0.0 1
8 {} {0.111637609216 0.589617752564 0.21227490837} O2 13 0.0 1
1 {} {0.0118164893 0.593241423824 0.15181729158} H1 14 0.0 1
8 {} {0.333679299942 0.177712341312 0.541358846744} O3 15 0.0 1
1 {} {0.932886604549 0.174665119417 0.601804976558} H2 16 0.0 1
8 {} {0.0834441154154 0.176717560137 0.215997492619} O4 17 0.0 1
1 {} {0.182498823674 0.173247998452 0.15584345739} H3 18 0.0 1
14 {} {0.848368401942 0.307505697851 0.564457424145} Si12 19 0.0 1
14 {} {0.849147319997 0.383341137893 0.938983913096} Si13 20 0.0 1
14 {} {0.098336454033 0.307775845772 0.693462466025} Si14 21 0.0 1
14 {} {0.0992445310824 0.385803708079 0.812299161999} Si15 22 0.0 1
14 {} {0.848964839025 0.537114828941 0.948530500625} Si16 23 0.0 1
14 {} {0.0990663485068 0.54122133093 0.823081257015} Si17 24 0.0 1
14 {} {0.84995070146 0.463986218249 0.56251522224} Si18 25 0.0 1
14 {} {0.844651655405 0.228324522748 0.94264878178} Si19 26 0.0 1
14 {} {0.0988334784444 0.464699965145 0.693160454582} Si20 27 0.0 1
14 {} {0.09466540199 0.229141423082 0.815005282884} Si21 28 0.0 1
8 {} {0.361875765907 0.588676924315 0.0463042456437} O5 29 0.0 1
1 {} {0.261773422908 0.593316197343 0.106034627038} H4 30 0.0 1
8 {} {0.121796231121 0.597525989128 0.747185957976} O6 31 0.0 1
1 {} {0.0239203475352 0.62259428082 0.736483169892} H5 32 0.0 1
8 {} {0.333507598929 0.176697682599 0.0410790543598} O7 33 0.0 1
1 {} {0.93264336003 0.173332516058 0.10133119488} H6 34 0.0 1
8 {} {0.083697405701 0.17822106222 0.71476011692} O8 35 0.0 1
1 {} {0.183105692864 0.174808879515 0.654718159679} H7 36 0.0 1
14 {} {0.347995822969 0.306872672698 0.0632773545099} Si22 37 0.0 1
14 {} {0.348683435291 0.384924339839 0.444275679999} Si23 38 0.0 1
14 {} {0.598061629354 0.306849256787 0.192850773984} Si24 39 0.0 1
14 {} {0.598837059634 0.382973743927 0.317827139855} Si25 40 0.0 1
14 {} {0.355147026965 0.539579815159 0.433514000137} Si26 41 0.0 1
14 {} {0.605392419104 0.537756730295 0.308360027381} Si27 42 0.0 1
14 {} {0.349841593989 0.458142281506 0.0660256789034} Si28 43 0.0 1
14 {} {0.344644894264 0.228928473706 0.441926951908} Si29 44 0.0 1
14 {} {0.600100654785 0.458444385861 0.193558610367} Si30 45 0.0 1
14 {} {0.594621010057 0.228416978568 0.314038293347} Si31 46 0.0 1
8 {} {0.847679046713 0.595075106394 0.521686238867} O9 47 0.0 1
1 {} {0.942545245757 0.621086231614 0.520320088049} H8 48 0.0 1
8 {} {0.613928283817 0.589370113244 0.210869076184} O10 49 0.0 1
1 {} {0.512896934763 0.593312276387 0.151419563576} H9 50 0.0 1
8 {} {0.833574526081 0.177937983953 0.541629297633} O11 51 0.0 1
1 {} {0.432885868539 0.174423068288 0.601596137674} H10 52 0.0 1
8 {} {0.583663019972 0.176728696726 0.215912812526} O12 53 0.0 1
1 {} {0.682644615498 0.173278833928 0.155682316488} H11 54 0.0 1
14 {} {0.348197051843 0.307332319825 0.56442383595} Si32 55 0.0 1
14 {} {0.34901529939 0.383397280003 0.93938114673} Si33 56 0.0 1
14 {} {0.598273877506 0.307664828278 0.693296350065} Si34 57 0.0 1
14 {} {0.599027239305 0.385609614019 0.812398985114} Si35 58 0.0 1
14 {} {0.347832424042 0.536685443806 0.95007335967} Si36 59 0.0 1
14 {} {0.59670818763 0.539294560823 0.824173775014} Si37 60 0.0 1
14 {} {0.349347698046 0.463699571548 0.563253234622} Si38 61 0.0 1
14 {} {0.344571153317 0.22830089353 0.942746015141} Si39 62 0.0 1
14 {} {0.59988021789 0.464117253014 0.692559587149} Si40 63 0.0 1
14 {} {0.59458717851 0.229082307169 0.815041900208} Si41 64 0.0 1
8 {} {0.862078177282 0.589332793278 0.0444647818964} O13 65 0.0 1
1 {} {0.762108956337 0.593535677347 0.104826302346} H12 66 0.0 1
8 {} {0.592609984528 0.594242202338 0.742562702071} O14 67 0.0 1
14 {} {0.601940451148 0.658461612414 0.74230991907} Si42 68 0.0 1
8 {} {0.833689643096 0.176748877993 0.0410510527809} O15 69 0.0 1
1 {} {0.432549633211 0.173254145236 0.101264351256} H13 70 0.0 1
8 {} {0.583584465602 0.1781329878 0.714882411429} O16 71 0.0 1
1 {} {0.682974822732 0.174797887133 0.65478628655} H14 72 0.0 1
7 {} {0.462059402641 0.682712655448 0.636798075121} N 73 0.0 1
1 {} {0.456171497133 0.723852622256 0.639740919956} H16 74 0.0 1
9 {} {0.804548147642 0.673729924262 0.721548323464} F4 75 0.0 1
9 {} {0.377088151926 0.679787391831 0.390324036234} F5 76 0.0 1
9 {} {0.559525648579 0.681028610662 0.876744156377} F3 77 0.0 1
9 {} {0.131968768068 0.669610447971 0.545169158137} F1 78 0.0 1
9 {} {0.434602418068 0.792327645204 0.659011600102} F2 79 0.0 1
9 {} {0.570959267588 0.779713350101 0.545272218178} 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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@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