./iterations/neb0_image03_iter48.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 {} {0.84837581963 0.307106053335 0.0630068019136} Si1 1 0.0 1
14 {} {0.848883810471 0.385158583265 0.444800186486} Si2 2 0.0 1
14 {} {0.0983525302435 0.307016848113 0.192950447108} Si3 3 0.0 1
14 {} {0.0986422049366 0.383195547789 0.31784125516} Si4 4 0.0 1
14 {} {0.855730642071 0.541195725063 0.436601079682} Si5 5 0.0 1
14 {} {0.103734559111 0.537596207915 0.307736911202} Si6 6 0.0 1
14 {} {0.84983231997 0.458752608657 0.0647635852259} Si7 7 0.0 1
14 {} {0.845049525738 0.229342743759 0.442165276696} Si8 8 0.0 1
14 {} {0.0997630441821 0.458523406428 0.193232580545} Si9 9 0.0 1
14 {} {0.0949169200793 0.228583466486 0.31392824104} Si10 10 0.0 1
8 {} {0.355930914621 0.592971354296 0.521750702009} O1 11 0.0 1
14 {} {0.33257791986 0.657404562826 0.529262999457} Si11 12 0.0 1
8 {} {0.111489111019 0.589690969359 0.211696466134} O2 13 0.0 1
1 {} {0.0118145921859 0.593351300793 0.151239505593} H1 14 0.0 1
8 {} {0.334045255754 0.177849492822 0.541125854722} O3 15 0.0 1
1 {} {0.933139468726 0.174781907592 0.601546704322} H2 16 0.0 1
8 {} {0.0837356761045 0.176876175904 0.215975358144} O4 17 0.0 1
1 {} {0.182753754176 0.173364935734 0.155846164684} H3 18 0.0 1
14 {} {0.848800971732 0.307684698119 0.564558627868} Si12 19 0.0 1
14 {} {0.849117844699 0.383658812544 0.939125255638} Si13 20 0.0 1
14 {} {0.0988490076791 0.308191896064 0.693809934028} Si14 21 0.0 1
14 {} {0.0995468155639 0.38647025533 0.812342496572} Si15 22 0.0 1
14 {} {0.84980594096 0.537586400152 0.9486159846} Si16 23 0.0 1
14 {} {0.101039228786 0.541829050351 0.823516054794} Si17 24 0.0 1
14 {} {0.850179494569 0.464062644673 0.562527746196} Si18 25 0.0 1
14 {} {0.845035101415 0.228526685955 0.942702408607} Si19 26 0.0 1
14 {} {0.0991457603076 0.465432694522 0.693381990964} Si20 27 0.0 1
14 {} {0.0951308468754 0.229385137619 0.814880704926} Si21 28 0.0 1
8 {} {0.362641000541 0.588699711324 0.046734057108} O5 29 0.0 1
1 {} {0.262551793653 0.593646709431 0.106067469625} H4 30 0.0 1
8 {} {0.129072789895 0.599073240623 0.753452528047} O6 31 0.0 1
1 {} {0.0316721584579 0.622460797198 0.733866770461} H5 32 0.0 1
8 {} {0.333861013462 0.176920007734 0.0410749046319} O7 33 0.0 1
1 {} {0.932948283447 0.17346664492 0.101193456157} H6 34 0.0 1
8 {} {0.0840657773344 0.178546636908 0.714497785337} O8 35 0.0 1
1 {} {0.183493554378 0.17503075573 0.654531887699} H7 36 0.0 1
14 {} {0.348382730301 0.307088580805 0.0630346745471} Si22 37 0.0 1
14 {} {0.348815510769 0.385340258675 0.444685065065} Si23 38 0.0 1
14 {} {0.598370151066 0.307071539313 0.192881840318} Si24 39 0.0 1
14 {} {0.599035545278 0.38322792319 0.317850564886} Si25 40 0.0 1
14 {} {0.354542039281 0.539932121932 0.433746330715} Si26 41 0.0 1
14 {} {0.606062578898 0.538454215073 0.308690228145} Si27 42 0.0 1
14 {} {0.350349683206 0.458367352568 0.0663280664282} Si28 43 0.0 1
14 {} {0.345030697792 0.22915211264 0.442019422338} Si29 44 0.0 1
14 {} {0.600848390767 0.458995123049 0.194320213083} Si30 45 0.0 1
14 {} {0.595063040747 0.228696868902 0.313952727843} Si31 46 0.0 1
8 {} {0.853509283721 0.593875515308 0.526414033291} O9 47 0.0 1
1 {} {0.941960838263 0.621781230475 0.520497856318} H8 48 0.0 1
8 {} {0.614233721615 0.590028214059 0.211500484233} O10 49 0.0 1
1 {} {0.513266786054 0.5938657588 0.152126086148} H9 50 0.0 1
8 {} {0.833872476658 0.178102312132 0.54140220395} O11 51 0.0 1
1 {} {0.433222043085 0.17446622777 0.601302564383} H10 52 0.0 1
8 {} {0.584043318787 0.177028812143 0.215918159647} O12 53 0.0 1
1 {} {0.682997238002 0.173527060598 0.155733517371} H11 54 0.0 1
14 {} {0.348595507219 0.307657686187 0.564263147783} Si32 55 0.0 1
14 {} {0.3494827017 0.383704570334 0.939570816191} Si33 56 0.0 1
14 {} {0.598585320171 0.307935153615 0.693559734732} Si34 57 0.0 1
14 {} {0.599088364258 0.385903381176 0.812158852641} Si35 58 0.0 1
14 {} {0.348517306799 0.536680345128 0.951251767854} Si36 59 0.0 1
14 {} {0.596848276936 0.539574205434 0.824065304117} Si37 60 0.0 1
14 {} {0.34913884431 0.46412939525 0.562838877977} Si38 61 0.0 1
14 {} {0.345084802944 0.228492511709 0.942772364787} Si39 62 0.0 1
14 {} {0.59965206271 0.464299341582 0.692319473977} Si40 63 0.0 1
14 {} {0.595052018824 0.22927811547 0.814791714466} Si41 64 0.0 1
8 {} {0.861638363828 0.58958306276 0.0447316017314} O13 65 0.0 1
1 {} {0.761962644822 0.594099935713 0.105000330236} H12 66 0.0 1
8 {} {0.594899692048 0.594370923645 0.74338740062} O14 67 0.0 1
14 {} {0.596837621621 0.659009530978 0.743052347791} Si42 68 0.0 1
8 {} {0.833982354788 0.176958213625 0.0409959779413} O15 69 0.0 1
1 {} {0.432870286055 0.173459180837 0.10122909064} H13 70 0.0 1
8 {} {0.583950715404 0.178334725074 0.714728705685} O16 71 0.0 1
1 {} {0.683290182266 0.174932439908 0.654656962806} H14 72 0.0 1
7 {} {0.45250426633 0.683840452982 0.642444562883} N 73 0.0 1
1 {} {0.441945081262 0.726418356757 0.649228116638} H16 74 0.0 1
9 {} {0.797550602059 0.674990614344 0.720468048323} F4 75 0.0 1
9 {} {0.362127680763 0.679706177761 0.393262247315} F5 76 0.0 1
9 {} {0.560124505342 0.680107609104 0.879533664414} F3 77 0.0 1
9 {} {0.125108980967 0.668240933578 0.549161895933} F1 78 0.0 1
9 {} {0.450060108146 0.784000217697 0.64476595659} F2 79 0.0 1
9 {} {0.577812808095 0.766291334793 0.515258181513} 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
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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