iterations/neb0_image02_iter5.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.84801621967 0.306837624568 0.0632752699777} Si1 1 0.0 1
14 {} {0.848367482325 0.385072750728 0.444610585168} Si2 2 0.0 1
14 {} {0.0978418094376 0.306820966745 0.193130112433} Si3 3 0.0 1
14 {} {0.0982575774312 0.382995235539 0.318029574815} Si4 4 0.0 1
14 {} {0.85457166586 0.540962056581 0.435357308554} Si5 5 0.0 1
14 {} {0.103299992984 0.537163109929 0.308005921072} Si6 6 0.0 1
14 {} {0.84885735884 0.458051800664 0.0653760254415} Si7 7 0.0 1
14 {} {0.844341440522 0.228993734008 0.442028996912} Si8 8 0.0 1
14 {} {0.099040367977 0.4581832368 0.192944686723} Si9 9 0.0 1
14 {} {0.0943554311295 0.228348348473 0.314186589784} Si10 10 0.0 1
8 {} {0.355589053396 0.592380899991 0.520259467957} O1 11 0.0 1
14 {} {0.349441106817 0.656851125933 0.521384133589} Si11 12 0.0 1
8 {} {0.111838829167 0.589524140072 0.212243780477} O2 13 0.0 1
1 {} {0.0119381910843 0.593271424279 0.152079594027} H1 14 0.0 1
8 {} {0.333445849742 0.17767601792 0.541444274417} O3 15 0.0 1
1 {} {0.932702014857 0.174629256533 0.601912675965} H2 16 0.0 1
8 {} {0.0833222025576 0.176693715956 0.216053175675} O4 17 0.0 1
1 {} {0.182298015435 0.173187606956 0.155873178492} H3 18 0.0 1
14 {} {0.847950060266 0.307446337855 0.564286305789} Si12 19 0.0 1
14 {} {0.849145423084 0.383247637191 0.938947980395} Si13 20 0.0 1
14 {} {0.097953451772 0.307679803486 0.693356997656} Si14 21 0.0 1
14 {} {0.0991336414751 0.385705059879 0.812182776249} Si15 22 0.0 1
14 {} {0.85024653628 0.536701012456 0.949462763493} Si16 23 0.0 1
14 {} {0.098722729825 0.540729095547 0.822124795145} Si17 24 0.0 1
14 {} {0.849948308986 0.46395406478 0.562535799275} Si18 25 0.0 1
14 {} {0.844341161804 0.228253256041 0.942779519763} Si19 26 0.0 1
14 {} {0.0990990281694 0.464314338453 0.692599453891} Si20 27 0.0 1
14 {} {0.0943479903156 0.229074060713 0.815036706661} Si21 28 0.0 1
8 {} {0.360882907611 0.588728010676 0.046082341024} O5 29 0.0 1
1 {} {0.261405506015 0.593294529798 0.106323650983} H4 30 0.0 1
8 {} {0.113154215477 0.595441367311 0.749033338495} O6 31 0.0 1
1 {} {0.0262356256678 0.624021796793 0.733441930598} H5 32 0.0 1
8 {} {0.333319088085 0.176622499663 0.0411031462681} O7 33 0.0 1
1 {} {0.932405433863 0.173277485781 0.101431727495} H6 34 0.0 1
8 {} {0.0835349971276 0.17815137448 0.714849041188} O8 35 0.0 1
1 {} {0.182882507859 0.174738497515 0.654781694655} H7 36 0.0 1
14 {} {0.347799221194 0.306801446954 0.0633140056416} Si22 37 0.0 1
14 {} {0.348690356076 0.384745646445 0.444224150043} Si23 38 0.0 1
14 {} {0.597949213666 0.30676771426 0.192911573015} Si24 39 0.0 1
14 {} {0.598762721959 0.382963840671 0.317726465414} Si25 40 0.0 1
14 {} {0.354546779123 0.53894696822 0.433509566786} Si26 41 0.0 1
14 {} {0.605411347193 0.537763358065 0.308160441389} Si27 42 0.0 1
14 {} {0.349365485752 0.45793790577 0.0660253714442} Si28 43 0.0 1
14 {} {0.34446449278 0.228857509063 0.441986277514} Si29 44 0.0 1
14 {} {0.599831242206 0.458436550262 0.19357075605} Si30 45 0.0 1
14 {} {0.594427876274 0.228274938664 0.313953467209} Si31 46 0.0 1
8 {} {0.846533759762 0.595125972088 0.519812677372} O9 47 0.0 1
1 {} {0.941447044075 0.620973842556 0.521395176475} H8 48 0.0 1
8 {} {0.614529619868 0.5889511122 0.209578947421} O10 49 0.0 1
1 {} {0.512841373426 0.593194444405 0.151025560437} H9 50 0.0 1
8 {} {0.8334381487 0.177896546994 0.541712237377} O11 51 0.0 1
1 {} {0.432583259967 0.174398721545 0.601710300107} H10 52 0.0 1
8 {} {0.583557438922 0.176599178894 0.215871136698} O12 53 0.0 1
1 {} {0.682438886749 0.173157724594 0.15556856181} H11 54 0.0 1
14 {} {0.347943931858 0.307261008531 0.564312368619} Si32 55 0.0 1
14 {} {0.348824063707 0.383234994788 0.939159023196} Si33 56 0.0 1
14 {} {0.597953683281 0.307560237936 0.69331220342} Si34 57 0.0 1
14 {} {0.599011081419 0.385401205819 0.812502155209} Si35 58 0.0 1
14 {} {0.348381688308 0.536575823732 0.950556222655} Si36 59 0.0 1
14 {} {0.597621963458 0.539296218324 0.823484632134} Si37 60 0.0 1
14 {} {0.349475536084 0.463192518126 0.563202392487} Si38 61 0.0 1
14 {} {0.344243495139 0.228231796304 0.942849135043} Si39 62 0.0 1
14 {} {0.599845747091 0.463739325086 0.69232406942} Si40 63 0.0 1
14 {} {0.594271387357 0.229015963764 0.815090643143} Si41 64 0.0 1
8 {} {0.862001295848 0.589231751367 0.0442532710192} O13 65 0.0 1
1 {} {0.762227032289 0.593212676786 0.104869214008} H12 66 0.0 1
8 {} {0.592045566632 0.594371347557 0.742870494773} O14 67 0.0 1
14 {} {0.602125387297 0.658929997073 0.740428076313} Si42 68 0.0 1
8 {} {0.833556063519 0.176655118913 0.0410746321159} O15 69 0.0 1
1 {} {0.432353050232 0.173161764326 0.101263387351} H13 70 0.0 1
8 {} {0.583421234783 0.178086346976 0.714945782716} O16 71 0.0 1
1 {} {0.682737842799 0.174765258356 0.65480904059} H14 72 0.0 1
7 {} {0.4685644101 0.685795698958 0.633473801962} N 73 0.0 1
1 {} {0.456494741661 0.729747408077 0.641239776223} H16 74 0.0 1
9 {} {0.80550615723 0.673196799518 0.721269407725} F4 75 0.0 1
9 {} {0.375824969113 0.68075809654 0.387067421033} F5 76 0.0 1
9 {} {0.559149460648 0.680898151885 0.875308438338} F3 77 0.0 1
9 {} {0.145043026983 0.669413836451 0.543811138514} F1 78 0.0 1
9 {} {0.42482654657 0.792918027344 0.666356992497} F2 79 0.0 1
9 {} {0.57174182358 0.778966235302 0.553805618933} 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