iterations/neb0_image03_iter72.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848446674061 0.307288949694 0.0630893612189} Si1 1 0.0 1
14 {} {0.848734030428 0.385247206201 0.44489125427} Si2 2 0.0 1
14 {} {0.098433831681 0.307129450591 0.193171421595} Si3 3 0.0 1
14 {} {0.0984764620141 0.383329034076 0.31813049068} Si4 4 0.0 1
14 {} {0.855942303489 0.540927282592 0.436857404224} Si5 5 0.0 1
14 {} {0.103612828338 0.537482887688 0.307650152243} Si6 6 0.0 1
14 {} {0.8504823814 0.458895805339 0.0646239442466} Si7 7 0.0 1
14 {} {0.845254195319 0.229363077651 0.442150240105} Si8 8 0.0 1
14 {} {0.099613199321 0.458430382248 0.193101995901} Si9 9 0.0 1
14 {} {0.0951517009851 0.228632819318 0.314026564102} Si10 10 0.0 1
8 {} {0.354403551523 0.59314218777 0.52210380821} O1 11 0.0 1
14 {} {0.331296540696 0.657282162233 0.528682042132} Si11 12 0.0 1
8 {} {0.1107698921 0.58976428806 0.211865733008} O2 13 0.0 1
1 {} {0.0110883972139 0.593432830305 0.151319264506} H1 14 0.0 1
8 {} {0.334224077981 0.178035264815 0.541141490108} O3 15 0.0 1
1 {} {0.933323567297 0.174771147398 0.601515841939} H2 16 0.0 1
8 {} {0.0839727502554 0.176913217398 0.216063685516} O4 17 0.0 1
1 {} {0.18289008908 0.173354700298 0.155865732817} H3 18 0.0 1
14 {} {0.848994945872 0.30774784302 0.564632164055} Si12 19 0.0 1
14 {} {0.849476364508 0.383874838971 0.93907693016} Si13 20 0.0 1
14 {} {0.099046224304 0.308353851749 0.693812882601} Si14 21 0.0 1
14 {} {0.0994465253966 0.38652510698 0.812325165971} Si15 22 0.0 1
14 {} {0.851150458487 0.537805133257 0.949174517591} Si16 23 0.0 1
14 {} {0.102258250475 0.541557052968 0.824858411365} Si17 24 0.0 1
14 {} {0.849972356392 0.463946424067 0.562887066842} Si18 25 0.0 1
14 {} {0.845211003505 0.22857543014 0.942595034572} Si19 26 0.0 1
14 {} {0.0990509771692 0.465350578268 0.693559029688} Si20 27 0.0 1
14 {} {0.0953300288525 0.229507202854 0.814768698769} Si21 28 0.0 1
8 {} {0.363127006375 0.588793852028 0.047755239344} O5 29 0.0 1
1 {} {0.262313565979 0.593867567974 0.106459283387} H4 30 0.0 1
8 {} {0.1252019225 0.598770364984 0.754123185724} O6 31 0.0 1
1 {} {0.0264797623654 0.622261690609 0.73607846564} H5 32 0.0 1
8 {} {0.334086744432 0.176892838751 0.0410302574342} O7 33 0.0 1
1 {} {0.933039435215 0.173445111182 0.1011516837} H6 34 0.0 1
8 {} {0.0842843392758 0.178604337521 0.714543560766} O8 35 0.0 1
1 {} {0.183644101621 0.175048951041 0.654535835835} H7 36 0.0 1
14 {} {0.348370285767 0.307080040693 0.0630715665332} Si22 37 0.0 1
14 {} {0.348949987927 0.385357992919 0.444347945966} Si23 38 0.0 1
14 {} {0.598347767069 0.30729496797 0.193226371508} Si24 39 0.0 1
14 {} {0.599253932886 0.383630472205 0.317892347877} Si25 40 0.0 1
14 {} {0.354069858477 0.54014868402 0.434722011637} Si26 41 0.0 1
14 {} {0.606092261727 0.538397446211 0.309043357529} Si27 42 0.0 1
14 {} {0.350791326114 0.457993492471 0.0671950030946} Si28 43 0.0 1
14 {} {0.34520975827 0.229333491967 0.442002566364} Si29 44 0.0 1
14 {} {0.601928155336 0.459047534931 0.1936956971} Si30 45 0.0 1
14 {} {0.59523190727 0.228712232768 0.314032257576} Si31 46 0.0 1
8 {} {0.853805272888 0.593333482103 0.527597941045} O9 47 0.0 1
1 {} {0.938056865426 0.622391081584 0.518066237938} H8 48 0.0 1
8 {} {0.614442442654 0.590151291315 0.212120879144} O10 49 0.0 1
1 {} {0.513199321822 0.594094943467 0.152922323005} H9 50 0.0 1
8 {} {0.834096482192 0.178082615521 0.541337345874} O11 51 0.0 1
1 {} {0.433451744012 0.174549728099 0.601235225524} H10 52 0.0 1
8 {} {0.584253720269 0.177007050315 0.216008824569} O12 53 0.0 1
1 {} {0.683134751127 0.173513711847 0.155740576555} H11 54 0.0 1
14 {} {0.348657599979 0.307795616087 0.564247696828} Si32 55 0.0 1
14 {} {0.349220455611 0.383662347927 0.939395771884} Si33 56 0.0 1
14 {} {0.598660976636 0.307914659213 0.693418102604} Si34 57 0.0 1
14 {} {0.599255283283 0.385775241088 0.812518160999} Si35 58 0.0 1
14 {} {0.35088222463 0.536562979122 0.952280052542} Si36 59 0.0 1
14 {} {0.598725330076 0.539696563682 0.824149913873} Si37 60 0.0 1
14 {} {0.34898017877 0.463875389751 0.563274240359} Si38 61 0.0 1
14 {} {0.345172518617 0.228476434257 0.942697612792} Si39 62 0.0 1
14 {} {0.599564895434 0.464114914503 0.692711943037} Si40 63 0.0 1
14 {} {0.59512129347 0.229271373381 0.814755642644} Si41 64 0.0 1
8 {} {0.861758350854 0.590078140066 0.0448736567523} O13 65 0.0 1
1 {} {0.761574944876 0.594314487617 0.104805983107} H12 66 0.0 1
8 {} {0.593571214633 0.594397390732 0.743382645441} O14 67 0.0 1
14 {} {0.596801769233 0.658807416734 0.743205132507} Si42 68 0.0 1
8 {} {0.834144545886 0.176974539256 0.0409083621984} O15 69 0.0 1
1 {} {0.433029470385 0.173442502949 0.101258070711} H13 70 0.0 1
8 {} {0.584220217807 0.178290352659 0.714743760453} O16 71 0.0 1
1 {} {0.683522276967 0.17490771059 0.654624940262} H14 72 0.0 1
7 {} {0.44802874638 0.683380796487 0.644510414983} N 73 0.0 1
1 {} {0.438556520779 0.725598840845 0.64996090482} H16 74 0.0 1
9 {} {0.797191902775 0.674824580462 0.718013623026} F4 75 0.0 1
9 {} {0.36671758086 0.679628535537 0.393107518835} F5 76 0.0 1
9 {} {0.560432912995 0.679369888664 0.880290627041} F3 77 0.0 1
9 {} {0.123882070822 0.667918837954 0.546278974996} F1 78 0.0 1
9 {} {0.456557916204 0.78623078301 0.637164291609} F2 79 0.0 1
9 {} {0.580895040259 0.764652864133 0.513797005319} 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