iterations/neb0_image08_iter51.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 {} {0.849359093308 0.307680426909 0.062783107106} Si1 1 0.0 1
14 {} {0.849945868244 0.385173688484 0.44444468187} Si2 2 0.0 1
14 {} {0.0992938959014 0.307455368615 0.192718953031} Si3 3 0.0 1
14 {} {0.0994817406206 0.383457280999 0.317854045285} Si4 4 0.0 1
14 {} {0.858760687553 0.54202617749 0.438464770387} Si5 5 0.0 1
14 {} {0.104998554258 0.53821477466 0.306677144181} Si6 6 0.0 1
14 {} {0.849624192706 0.458691209091 0.0661238554847} Si7 7 0.0 1
14 {} {0.845588313346 0.229768598504 0.442199699804} Si8 8 0.0 1
14 {} {0.100161373147 0.458801628033 0.193637756334} Si9 9 0.0 1
14 {} {0.0954048597979 0.229026694815 0.313742142268} Si10 10 0.0 1
8 {} {0.360656283645 0.59496085044 0.517575668825} O1 11 0.0 1
14 {} {0.350783661004 0.661864916579 0.51685939123} Si11 12 0.0 1
8 {} {0.112373077762 0.589441826097 0.20905316476} O2 13 0.0 1
1 {} {0.0120487509376 0.593893226763 0.149526268864} H1 14 0.0 1
8 {} {0.33464604113 0.178198164853 0.540586624898} O3 15 0.0 1
1 {} {0.933547680047 0.175152619047 0.601170410058} H2 16 0.0 1
8 {} {0.0843035574484 0.177308035951 0.215949785696} O4 17 0.0 1
1 {} {0.183294577419 0.173757183256 0.155799539162} H3 18 0.0 1
14 {} {0.849737853654 0.308013924209 0.564977432369} Si12 19 0.0 1
14 {} {0.849765457903 0.3842668973 0.938877047556} Si13 20 0.0 1
14 {} {0.099649770937 0.309201495062 0.694286242148} Si14 21 0.0 1
14 {} {0.100379515302 0.38775890969 0.812706452408} Si15 22 0.0 1
14 {} {0.851156875214 0.537290567659 0.950865341717} Si16 23 0.0 1
14 {} {0.101874043431 0.542767185427 0.822513117445} Si17 24 0.0 1
14 {} {0.850898968966 0.464125006419 0.561198523142} Si18 25 0.0 1
14 {} {0.845605572912 0.229039452634 0.942612620836} Si19 26 0.0 1
14 {} {0.10055738564 0.466600068568 0.691494598281} Si20 27 0.0 1
14 {} {0.095776856573 0.230160702157 0.81492095837} Si21 28 0.0 1
8 {} {0.364127233172 0.588980125164 0.0468452462825} O5 29 0.0 1
1 {} {0.263555441505 0.594068689019 0.106281518186} H4 30 0.0 1
8 {} {0.12010702674 0.603728758862 0.778711468835} O6 31 0.0 1
1 {} {0.0914808114404 0.62446343081 0.70468130544} H5 32 0.0 1
8 {} {0.334498869319 0.177524832053 0.0410743241238} O7 33 0.0 1
1 {} {0.933555872214 0.173904864718 0.101053441134} H6 34 0.0 1
8 {} {0.0846374518702 0.179555818007 0.714030116619} O8 35 0.0 1
1 {} {0.184176711502 0.175775688065 0.654245587207} H7 36 0.0 1
14 {} {0.349229833512 0.307722312973 0.0627933722465} Si22 37 0.0 1
14 {} {0.349487028835 0.385850477827 0.444371193825} Si23 38 0.0 1
14 {} {0.599267389352 0.307837925248 0.192638593792} Si24 39 0.0 1
14 {} {0.599980923207 0.383776645611 0.318387289164} Si25 40 0.0 1
14 {} {0.356113360594 0.542066487863 0.434122158095} Si26 41 0.0 1
14 {} {0.608188416256 0.53994059248 0.309151059334} Si27 42 0.0 1
14 {} {0.352324107252 0.458587825825 0.0680357282478} Si28 43 0.0 1
14 {} {0.34539711396 0.229661548811 0.442017682249} Si29 44 0.0 1
14 {} {0.602458488138 0.459859443173 0.19641975073} Si30 45 0.0 1
14 {} {0.595549448496 0.229411364422 0.313873658614} Si31 46 0.0 1
8 {} {0.868929137814 0.591673441709 0.535930111713} O9 47 0.0 1
1 {} {0.945939647649 0.622428946191 0.525274856897} H8 48 0.0 1
8 {} {0.615593214907 0.59103651355 0.211339225724} O10 49 0.0 1
1 {} {0.514192794903 0.594980571908 0.152402829574} H9 50 0.0 1
8 {} {0.834381152498 0.178384582957 0.540923177321} O11 51 0.0 1
1 {} {0.433737767741 0.174706529645 0.600776503218} H10 52 0.0 1
8 {} {0.584691035013 0.177768069329 0.215864113729} O12 53 0.0 1
1 {} {0.683676694543 0.17417571216 0.155720749162} H11 54 0.0 1
14 {} {0.349034256344 0.30820136475 0.564435726342} Si32 55 0.0 1
14 {} {0.350397070619 0.384449780521 0.939592209723} Si33 56 0.0 1
14 {} {0.599181640562 0.308470796285 0.693570414477} Si34 57 0.0 1
14 {} {0.599796143359 0.386500909239 0.812464112357} Si35 58 0.0 1
14 {} {0.351721679781 0.536816918793 0.952800421318} Si36 59 0.0 1
14 {} {0.599775586695 0.540699447461 0.821205438268} Si37 60 0.0 1
14 {} {0.350705945032 0.465176613864 0.560916542863} Si38 61 0.0 1
14 {} {0.345786725897 0.229033219087 0.942736315823} Si39 62 0.0 1
14 {} {0.600539899863 0.464776346401 0.691415416655} Si40 63 0.0 1
14 {} {0.595596167023 0.229757200269 0.814665560036} Si41 64 0.0 1
8 {} {0.861165423018 0.589756351141 0.0443755922914} O13 65 0.0 1
1 {} {0.76205241982 0.594549660571 0.105253963899} H12 66 0.0 1
8 {} {0.596963742991 0.596258987476 0.745585705777} O14 67 0.0 1
14 {} {0.590497572264 0.661662732948 0.747312989045} Si42 68 0.0 1
8 {} {0.834570590731 0.177521299589 0.0409082140513} O15 69 0.0 1
1 {} {0.43350932232 0.174022556134 0.101230014049} H13 70 0.0 1
8 {} {0.58451974775 0.178921404464 0.714441418622} O16 71 0.0 1
1 {} {0.683845121509 0.175410010497 0.654388810147} H14 72 0.0 1
7 {} {0.438569738396 0.68841876284 0.652486915216} N 73 0.0 1
1 {} {0.436419908052 0.751899132152 0.657570722486} H16 74 0.0 1
9 {} {0.786041974672 0.679560737896 0.718450421561} F4 75 0.0 1
9 {} {0.275218774605 0.680670068529 0.383711472136} F5 76 0.0 1
9 {} {0.55096205987 0.678917351567 0.886235402085} F3 77 0.0 1
9 {} {0.141069190794 0.663951619735 0.575998883109} F1 78 0.0 1
9 {} {0.436092280141 0.79148381655 0.658800188516} F2 79 0.0 1
9 {} {0.557058260732 0.675579140353 0.467114086006} F6 80 0.0 1
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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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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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UseColor int 0
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@data
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