iterations/neb0_image07_iter68.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 {} {0.849260892978 0.307593665091 0.0631550452368} Si1 1 0.0 1
14 {} {0.849624487995 0.385259583939 0.444957083348} Si2 2 0.0 1
14 {} {0.0993441973898 0.307444936194 0.193276969456} Si3 3 0.0 1
14 {} {0.0996169494087 0.383635068034 0.318582329542} Si4 4 0.0 1
14 {} {0.857977401153 0.540660304714 0.438553060819} Si5 5 0.0 1
14 {} {0.105081166773 0.538155584043 0.307389491004} Si6 6 0.0 1
14 {} {0.852676308431 0.459084329846 0.0643511906973} Si7 7 0.0 1
14 {} {0.84540226378 0.229646396518 0.442255381463} Si8 8 0.0 1
14 {} {0.100627940374 0.458869529081 0.194213237015} Si9 9 0.0 1
14 {} {0.0953147062116 0.228937642124 0.314017336358} Si10 10 0.0 1
8 {} {0.368377584785 0.59666658005 0.512953805769} O1 11 0.0 1
14 {} {0.346405242256 0.662192468363 0.516982819308} Si11 12 0.0 1
8 {} {0.110106449192 0.589881442108 0.210946742552} O2 13 0.0 1
1 {} {0.0105604605869 0.593080014545 0.15023276065} H1 14 0.0 1
8 {} {0.334581544115 0.178555748309 0.540919782103} O3 15 0.0 1
1 {} {0.933480179025 0.175087943527 0.601344197341} H2 16 0.0 1
8 {} {0.0843385127249 0.177214707992 0.216127855341} O4 17 0.0 1
1 {} {0.183162250413 0.173712313973 0.155823684944} H3 18 0.0 1
14 {} {0.849482928726 0.307905842492 0.56490706843} Si12 19 0.0 1
14 {} {0.850694222639 0.384133831616 0.938761380962} Si13 20 0.0 1
14 {} {0.0997417812382 0.309069676028 0.694055484629} Si14 21 0.0 1
14 {} {0.100166665131 0.387550344874 0.811471849593} Si15 22 0.0 1
14 {} {0.850768071516 0.538097375125 0.948701980021} Si16 23 0.0 1
14 {} {0.105707498483 0.542527591438 0.827535870255} Si17 24 0.0 1
14 {} {0.850929003311 0.46381964317 0.563250047713} Si18 25 0.0 1
14 {} {0.845461400163 0.228907181343 0.942682355871} Si19 26 0.0 1
14 {} {0.0999206337646 0.466772640914 0.694164373811} Si20 27 0.0 1
14 {} {0.0956966469881 0.230098471031 0.814739728381} Si21 28 0.0 1
8 {} {0.365374895352 0.588618399811 0.0483565645318} O5 29 0.0 1
1 {} {0.263510160823 0.594158717816 0.10571843043} H4 30 0.0 1
8 {} {0.144586184219 0.599892175186 0.762984337968} O6 31 0.0 1
1 {} {0.0492116513947 0.619525146814 0.72194209204} H5 32 0.0 1
8 {} {0.334332052057 0.177238381326 0.0410310857437} O7 33 0.0 1
1 {} {0.933359549601 0.17379392277 0.101076951701} H6 34 0.0 1
8 {} {0.0845780709546 0.179261040668 0.71439300093} O8 35 0.0 1
1 {} {0.183939799796 0.175667399719 0.654412285618} H7 36 0.0 1
14 {} {0.349054372176 0.307393167477 0.0630213439977} Si22 37 0.0 1
14 {} {0.349369951787 0.386425319757 0.445058462393} Si23 38 0.0 1
14 {} {0.598892395593 0.307786412936 0.19341191735} Si24 39 0.0 1
14 {} {0.59964343948 0.38404213171 0.318641286117} Si25 40 0.0 1
14 {} {0.358089586981 0.542060921723 0.434429207321} Si26 41 0.0 1
14 {} {0.609607359662 0.538229506188 0.307136409165} Si27 42 0.0 1
14 {} {0.351912885995 0.457942494073 0.0682658473588} Si28 43 0.0 1
14 {} {0.345295348429 0.229936936874 0.442094443955} Si29 44 0.0 1
14 {} {0.604168815883 0.458949719105 0.193053134475} Si30 45 0.0 1
14 {} {0.5953407615 0.229165524624 0.313995223126} Si31 46 0.0 1
8 {} {0.863345978853 0.591633030216 0.533164539933} O9 47 0.0 1
1 {} {0.93472272702 0.622919883973 0.514110428024} H8 48 0.0 1
8 {} {0.615083150365 0.590616369364 0.212571813795} O10 49 0.0 1
1 {} {0.513589372871 0.594069440625 0.153132642047} H9 50 0.0 1
8 {} {0.834385349893 0.178239434677 0.541030851362} O11 51 0.0 1
1 {} {0.433802537444 0.174913199859 0.600935289714} H10 52 0.0 1
8 {} {0.58457301687 0.177477662636 0.215964698675} O12 53 0.0 1
1 {} {0.683434444988 0.17400678123 0.15566399925} H11 54 0.0 1
14 {} {0.348940597964 0.308555899714 0.563953811394} Si32 55 0.0 1
14 {} {0.349357143884 0.383971089287 0.939394828305} Si33 56 0.0 1
14 {} {0.598751717571 0.308248474358 0.693461645993} Si34 57 0.0 1
14 {} {0.599663786874 0.386184786936 0.812521939994} Si35 58 0.0 1
14 {} {0.352481358809 0.536158338822 0.953894670347} Si36 59 0.0 1
14 {} {0.598542292289 0.539877460827 0.824219436337} Si37 60 0.0 1
14 {} {0.349173518256 0.465191031106 0.563381529784} Si38 61 0.0 1
14 {} {0.345488615925 0.228816005762 0.942802971223} Si39 62 0.0 1
14 {} {0.599743562097 0.464489080465 0.692508286165} Si40 63 0.0 1
14 {} {0.595310550104 0.229551880078 0.814626062836} Si41 64 0.0 1
8 {} {0.860308935699 0.59015373378 0.0447829286555} O13 65 0.0 1
1 {} {0.760611890863 0.594427097045 0.105118095382} H12 66 0.0 1
8 {} {0.596744194444 0.595432837507 0.745494464085} O14 67 0.0 1
14 {} {0.59494253579 0.660056139747 0.744340092961} Si42 68 0.0 1
8 {} {0.834484210847 0.177269525341 0.0408140698786} O15 69 0.0 1
1 {} {0.433270475008 0.173849844234 0.101277055663} H13 70 0.0 1
8 {} {0.584637108874 0.178586057166 0.714641017722} O16 71 0.0 1
1 {} {0.683850670497 0.175229575065 0.654440417347} H14 72 0.0 1
7 {} {0.441871548553 0.687364105549 0.649681758741} N 73 0.0 1
1 {} {0.430895369376 0.756303249045 0.661529325206} H16 74 0.0 1
9 {} {0.78972928904 0.678696302057 0.7144996446} F4 75 0.0 1
9 {} {0.303837201907 0.681038477847 0.37835880233} F5 76 0.0 1
9 {} {0.545079011618 0.680577048974 0.878868497204} F3 77 0.0 1
9 {} {0.138330759582 0.666972787945 0.562881384111} F1 78 0.0 1
9 {} {0.428425541056 0.794253176233 0.665731360798} F2 79 0.0 1
9 {} {0.573859555431 0.684656332475 0.489077999088} 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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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
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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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