./iterations/neb0_image07_iter40.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 {} {0.849060709683 0.30759098904 0.0629528863549} Si1 1 0.0 1
14 {} {0.84972657847 0.385197975752 0.444522301913} Si2 2 0.0 1
14 {} {0.0990301083458 0.307350757048 0.19264162967} Si3 3 0.0 1
14 {} {0.0990674949294 0.383475128055 0.317604758245} Si4 4 0.0 1
14 {} {0.85709817529 0.541473780043 0.437100473675} Si5 5 0.0 1
14 {} {0.104635568913 0.538092143195 0.307931551869} Si6 6 0.0 1
14 {} {0.84922870773 0.458775961238 0.0660138095175} Si7 7 0.0 1
14 {} {0.845389606149 0.229676082761 0.442052578084} Si8 8 0.0 1
14 {} {0.100040538145 0.458738411673 0.193040166174} Si9 9 0.0 1
14 {} {0.0952265054774 0.228935529795 0.313915694581} Si10 10 0.0 1
8 {} {0.367431521738 0.596273538309 0.514617452391} O1 11 0.0 1
14 {} {0.33874538244 0.661679767663 0.518501165804} Si11 12 0.0 1
8 {} {0.111843146565 0.589576751364 0.210211839863} O2 13 0.0 1
1 {} {0.0121504912972 0.593555977363 0.149998197432} H1 14 0.0 1
8 {} {0.334492881939 0.178082894297 0.540672633627} O3 15 0.0 1
1 {} {0.933433942888 0.175135384679 0.601278510943} H2 16 0.0 1
8 {} {0.0841578956497 0.17719931259 0.216001860416} O4 17 0.0 1
1 {} {0.183142648552 0.173733592117 0.155801165208} H3 18 0.0 1
14 {} {0.84946393344 0.307946640807 0.564986301783} Si12 19 0.0 1
14 {} {0.849496677345 0.384183137476 0.939129375361} Si13 20 0.0 1
14 {} {0.0993437313097 0.308912277319 0.694058729559} Si14 21 0.0 1
14 {} {0.10007594938 0.387371539413 0.812932731716} Si15 22 0.0 1
14 {} {0.850285566969 0.537189049894 0.949257895889} Si16 23 0.0 1
14 {} {0.101098905326 0.542160740571 0.824808445592} Si17 24 0.0 1
14 {} {0.850959486932 0.464052314052 0.561678685974} Si18 25 0.0 1
14 {} {0.845406089985 0.228943231189 0.94253768086} Si19 26 0.0 1
14 {} {0.100111831327 0.466330905835 0.692119818648} Si20 27 0.0 1
14 {} {0.0955731895631 0.229978470331 0.815049400686} Si21 28 0.0 1
8 {} {0.364306449271 0.588924244402 0.0465983612789} O5 29 0.0 1
1 {} {0.263614614837 0.593806373625 0.10563559602} H4 30 0.0 1
8 {} {0.132992950584 0.603350187932 0.774758555083} O6 31 0.0 1
1 {} {0.0680677303266 0.62271903148 0.711995149561} H5 32 0.0 1
8 {} {0.33431031191 0.177364330253 0.0410144511022} O7 33 0.0 1
1 {} {0.933374926848 0.173863789718 0.101103529968} H6 34 0.0 1
8 {} {0.084477530041 0.179312552782 0.714174000179} O8 35 0.0 1
1 {} {0.183985412319 0.175663551413 0.654300213416} H7 36 0.0 1
14 {} {0.349076343611 0.307609901002 0.0629845302624} Si22 37 0.0 1
14 {} {0.349343018189 0.385648475186 0.444071401101} Si23 38 0.0 1
14 {} {0.599091236638 0.307689596942 0.192583938316} Si24 39 0.0 1
14 {} {0.599987925888 0.38368375153 0.31816259211} Si25 40 0.0 1
14 {} {0.35614716818 0.541362029808 0.432521528747} Si26 41 0.0 1
14 {} {0.606801964899 0.539392123768 0.309746092717} Si27 42 0.0 1
14 {} {0.351957891991 0.458678316205 0.0678116747744} Si28 43 0.0 1
14 {} {0.345276309575 0.22950506918 0.44183892494} Si29 44 0.0 1
14 {} {0.601842649093 0.459657613522 0.195777167319} Si30 45 0.0 1
14 {} {0.595399087875 0.22928492798 0.314001367197} Si31 46 0.0 1
8 {} {0.862333135344 0.592382711194 0.533704823769} O9 47 0.0 1
1 {} {0.943897931615 0.621672865064 0.522803061102} H8 48 0.0 1
8 {} {0.61448459497 0.591047466702 0.212394456185} O10 49 0.0 1
1 {} {0.513957496866 0.594281465258 0.152311468409} H9 50 0.0 1
8 {} {0.834234991844 0.178315735295 0.54101060799} O11 51 0.0 1
1 {} {0.433605271254 0.174704405153 0.600919508586} H10 52 0.0 1
8 {} {0.584525792275 0.177612716568 0.215917425264} O12 53 0.0 1
1 {} {0.683482374569 0.174094001525 0.155712409263} H11 54 0.0 1
14 {} {0.348903876902 0.30799982238 0.564685835748} Si32 55 0.0 1
14 {} {0.350279357558 0.384386636495 0.939755715612} Si33 56 0.0 1
14 {} {0.599069106111 0.308322230051 0.693508449709} Si34 57 0.0 1
14 {} {0.599707044658 0.386337743183 0.812486480734} Si35 58 0.0 1
14 {} {0.349481751615 0.536707419674 0.951469877307} Si36 59 0.0 1
14 {} {0.598523134737 0.539821335936 0.824063773365} Si37 60 0.0 1
14 {} {0.350421656438 0.465160894317 0.561925021961} Si38 61 0.0 1
14 {} {0.345576381834 0.228920453286 0.942651900698} Si39 62 0.0 1
14 {} {0.600676600848 0.464578488432 0.691573067696} Si40 63 0.0 1
14 {} {0.595417239035 0.229632436575 0.814820271238} Si41 64 0.0 1
8 {} {0.861530632413 0.589737837199 0.0440438207031} O13 65 0.0 1
1 {} {0.762395296712 0.594213024975 0.10473535128} H12 66 0.0 1
8 {} {0.597778974762 0.595309194192 0.745473776509} O14 67 0.0 1
14 {} {0.598429236292 0.659403371617 0.744784758288} Si42 68 0.0 1
8 {} {0.834432939153 0.177385204676 0.0408766243501} O15 69 0.0 1
1 {} {0.433299197996 0.173950828142 0.101227121696} H13 70 0.0 1
8 {} {0.584360393109 0.178752982106 0.714524234813} O16 71 0.0 1
1 {} {0.683703407641 0.17536521432 0.654414766227} H14 72 0.0 1
7 {} {0.448936658441 0.687452306688 0.645540381161} N 73 0.0 1
1 {} {0.436392107694 0.752146136953 0.65595343953} H16 74 0.0 1
9 {} {0.79306867466 0.679015068932 0.718639650132} F4 75 0.0 1
9 {} {0.293153624495 0.678341357814 0.379072794271} F5 76 0.0 1
9 {} {0.548256964812 0.680262115532 0.878954071264} F3 77 0.0 1
9 {} {0.136494927884 0.66751431365 0.571089508307} F1 78 0.0 1
9 {} {0.433697305154 0.790261775666 0.661638643204} F2 79 0.0 1
9 {} {0.565763861165 0.690216591075 0.491071405406} F6 80 0.0 1
@end
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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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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
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