iterations/neb0_image08_iter18.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849351167467 0.307863511328 0.0625505704796} Si1 1 0.0 1
14 {} {0.849966101472 0.385312421823 0.444385167448} Si2 2 0.0 1
14 {} {0.0992736689468 0.307579504907 0.192437995363} Si3 3 0.0 1
14 {} {0.099436553707 0.383580712559 0.317564517854} Si4 4 0.0 1
14 {} {0.859882273016 0.542735252353 0.438377870634} Si5 5 0.0 1
14 {} {0.102881277225 0.537673940752 0.305439474731} Si6 6 0.0 1
14 {} {0.847131784105 0.459109338169 0.0665535765739} Si7 7 0.0 1
14 {} {0.845703663882 0.229934651738 0.442198575689} Si8 8 0.0 1
14 {} {0.0992912728903 0.45864885906 0.192086099391} Si9 9 0.0 1
14 {} {0.0954386843001 0.229158600626 0.313709162771} Si10 10 0.0 1
8 {} {0.33878641654 0.592513073904 0.523650050237} O1 11 0.0 1
14 {} {0.344394827437 0.659969178657 0.519322751788} Si11 12 0.0 1
8 {} {0.113026225119 0.589518087016 0.20914531134} O2 13 0.0 1
1 {} {0.0130358303324 0.5941837036 0.149416875566} H1 14 0.0 1
8 {} {0.33461899524 0.17803924061 0.540421705659} O3 15 0.0 1
1 {} {0.933553426388 0.175263588134 0.601086676542} H2 16 0.0 1
8 {} {0.0843396007337 0.177410141704 0.215951794865} O4 17 0.0 1
1 {} {0.183345798882 0.173885486491 0.155822069778} H3 18 0.0 1
14 {} {0.849919034702 0.308186966441 0.565044798908} Si12 19 0.0 1
14 {} {0.849331493347 0.384594461772 0.939035196523} Si13 20 0.0 1
14 {} {0.0995757496164 0.309413670291 0.694559830692} Si14 21 0.0 1
14 {} {0.100516292839 0.387948391718 0.813012850276} Si15 22 0.0 1
14 {} {0.851739621413 0.537427622942 0.950350102709} Si16 23 0.0 1
14 {} {0.102957025216 0.54205927447 0.822204435446} Si17 24 0.0 1
14 {} {0.85115270734 0.464393094156 0.560342765464} Si18 25 0.0 1
14 {} {0.845694856989 0.229174521665 0.942533722415} Si19 26 0.0 1
14 {} {0.100843278809 0.466017531513 0.69034247257} Si20 27 0.0 1
14 {} {0.0958596611551 0.230344775937 0.8149516993} Si21 28 0.0 1
8 {} {0.363314607448 0.58944069046 0.0465294982029} O5 29 0.0 1
1 {} {0.263108461632 0.594019153752 0.106830164252} H4 30 0.0 1
8 {} {0.111694298151 0.602894733758 0.779028784763} O6 31 0.0 1
1 {} {0.0940438106221 0.626889473841 0.706830653908} H5 32 0.0 1
8 {} {0.334613334561 0.177683320838 0.0410547141235} O7 33 0.0 1
1 {} {0.933628224586 0.174070350462 0.101061911626} H6 34 0.0 1
8 {} {0.0847861717679 0.179766021542 0.7139766812} O8 35 0.0 1
1 {} {0.18430385246 0.175969692221 0.654184718862} H7 36 0.0 1
14 {} {0.349388629396 0.307889974662 0.0626943327111} Si22 37 0.0 1
14 {} {0.35002295172 0.384705603024 0.443431736385} Si23 38 0.0 1
14 {} {0.599428548584 0.308098013489 0.192406987642} Si24 39 0.0 1
14 {} {0.600484589563 0.38414555524 0.317869095198} Si25 40 0.0 1
14 {} {0.350460506655 0.540199554487 0.434407996977} Si26 41 0.0 1
14 {} {0.606940765989 0.541604266301 0.312423662272} Si27 42 0.0 1
14 {} {0.353730451269 0.458916584781 0.0686912490697} Si28 43 0.0 1
14 {} {0.345332426786 0.229577742586 0.44205121616} Si29 44 0.0 1
14 {} {0.601862496648 0.461197717593 0.199419327998} Si30 45 0.0 1
14 {} {0.595603774018 0.229616158089 0.313953433066} Si31 46 0.0 1
8 {} {0.86867895778 0.59177673856 0.537409226174} O9 47 0.0 1
1 {} {0.951529570847 0.621457153587 0.532454354344} H8 48 0.0 1
8 {} {0.616336836521 0.591178903042 0.209827488075} O10 49 0.0 1
1 {} {0.514967213539 0.59526200633 0.150633670886} H9 50 0.0 1
8 {} {0.834381017917 0.178516314039 0.540868414058} O11 51 0.0 1
1 {} {0.433621664489 0.17470985992 0.600717694829} H10 52 0.0 1
8 {} {0.584792230504 0.177957358898 0.215908949707} O12 53 0.0 1
1 {} {0.683765138319 0.174351392718 0.15576328561} H11 54 0.0 1
14 {} {0.348882260069 0.307799062365 0.564841947517} Si32 55 0.0 1
14 {} {0.351204902735 0.384730357165 0.939655309984} Si33 56 0.0 1
14 {} {0.599305734688 0.308612231394 0.693427508741} Si34 57 0.0 1
14 {} {0.600157102986 0.386723592857 0.812069242484} Si35 58 0.0 1
14 {} {0.353319195076 0.537091627002 0.952738643551} Si36 59 0.0 1
14 {} {0.600732669487 0.541021648699 0.820387983386} Si37 60 0.0 1
14 {} {0.351410646319 0.463229025348 0.561138437147} Si38 61 0.0 1
14 {} {0.34585155964 0.229197335883 0.942690499678} Si39 62 0.0 1
14 {} {0.601351843177 0.46490200772 0.690844724098} Si40 63 0.0 1
14 {} {0.595673011179 0.229929418627 0.814692751947} Si41 64 0.0 1
8 {} {0.861999446672 0.590064995497 0.0435234761088} O13 65 0.0 1
1 {} {0.763296170891 0.594158308139 0.105343520246} H12 66 0.0 1
8 {} {0.594944997502 0.596234979884 0.742764277145} O14 67 0.0 1
14 {} {0.597615174954 0.661307985856 0.744202253841} Si42 68 0.0 1
8 {} {0.834644681271 0.177667510134 0.0409113493445} O15 69 0.0 1
1 {} {0.433641330853 0.174193416709 0.101186411009} H13 70 0.0 1
8 {} {0.584517933877 0.179111789415 0.714376992647} O16 71 0.0 1
1 {} {0.683863197191 0.175619197619 0.654338086569} H14 72 0.0 1
7 {} {0.448500007538 0.687623452883 0.645665114684} N 73 0.0 1
1 {} {0.442736207222 0.750272409629 0.647254731205} H16 74 0.0 1
9 {} {0.794058141145 0.679860534143 0.720778293243} F4 75 0.0 1
9 {} {0.276813328663 0.680764059411 0.386830106542} F5 76 0.0 1
9 {} {0.542603834764 0.680527610174 0.879040734565} F3 77 0.0 1
9 {} {0.137258436105 0.664355432981 0.581668054324} F1 78 0.0 1
9 {} {0.435245158135 0.789538790075 0.66201901509} F2 79 0.0 1
9 {} {0.564547892229 0.676063585348 0.468934518314} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
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