iterations/neb0_image06_iter61.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849323820826 0.307793963624 0.0632271861975} Si1 1 0.0 1
14 {} {0.849724653921 0.385182805266 0.444569685313} Si2 2 0.0 1
14 {} {0.0993677721245 0.307634909229 0.19277095496} Si3 3 0.0 1
14 {} {0.0993127575924 0.383652585487 0.318487881033} Si4 4 0.0 1
14 {} {0.856500905323 0.539765162834 0.437161485297} Si5 5 0.0 1
14 {} {0.101651277501 0.537120471631 0.30698259145} Si6 6 0.0 1
14 {} {0.851201734573 0.459205321147 0.0640564615949} Si7 7 0.0 1
14 {} {0.845419649445 0.229843824781 0.442098784386} Si8 8 0.0 1
14 {} {0.0992046745594 0.458525033941 0.192310024775} Si9 9 0.0 1
14 {} {0.0953162291639 0.22916883564 0.314121083179} Si10 10 0.0 1
8 {} {0.34806095666 0.593239559791 0.515670086024} O1 11 0.0 1
14 {} {0.31933166305 0.655979836722 0.522248730521} Si11 12 0.0 1
8 {} {0.110417342543 0.590135597184 0.212381670094} O2 13 0.0 1
1 {} {0.0116395101258 0.593213642638 0.150787771334} H1 14 0.0 1
8 {} {0.334764498143 0.178375091528 0.540622423303} O3 15 0.0 1
1 {} {0.933573201454 0.175300308445 0.601351343595} H2 16 0.0 1
8 {} {0.0844243039167 0.177297768783 0.216233094382} O4 17 0.0 1
1 {} {0.183233533192 0.173921941357 0.155803423126} H3 18 0.0 1
14 {} {0.849641025801 0.308043603609 0.565223892577} Si12 19 0.0 1
14 {} {0.85025692466 0.38426638815 0.938336776782} Si13 20 0.0 1
14 {} {0.0997358524191 0.309291969414 0.693950563754} Si14 21 0.0 1
14 {} {0.100119181274 0.387658628076 0.812043577791} Si15 22 0.0 1
14 {} {0.852166257527 0.538399249398 0.947544021911} Si16 23 0.0 1
14 {} {0.107106493697 0.541743174524 0.828455584671} Si17 24 0.0 1
14 {} {0.851131152448 0.463372911986 0.563724132623} Si18 25 0.0 1
14 {} {0.845484633342 0.229115392718 0.942467995831} Si19 26 0.0 1
14 {} {0.0998075291071 0.466453538847 0.693429432104} Si20 27 0.0 1
14 {} {0.0957090950645 0.230290768973 0.814924493172} Si21 28 0.0 1
8 {} {0.365372898264 0.589133287166 0.0474692933714} O5 29 0.0 1
1 {} {0.263908164844 0.593934202419 0.10582445329} H4 30 0.0 1
8 {} {0.142177301776 0.600696225156 0.762925296759} O6 31 0.0 1
1 {} {0.044062948629 0.618705041351 0.724867407256} H5 32 0.0 1
8 {} {0.334545071955 0.177367291594 0.0408907618677} O7 33 0.0 1
1 {} {0.933473944666 0.174028710966 0.101103706814} H6 34 0.0 1
8 {} {0.0847739837877 0.179342444987 0.714497862244} O8 35 0.0 1
1 {} {0.184075445722 0.175854887334 0.654349338507} H7 36 0.0 1
14 {} {0.349184014165 0.30764533088 0.0631907314076} Si22 37 0.0 1
14 {} {0.349288307186 0.385614558014 0.444256196593} Si23 38 0.0 1
14 {} {0.599118142189 0.307982838811 0.19294804938} Si24 39 0.0 1
14 {} {0.599972180371 0.38415154048 0.318650300887} Si25 40 0.0 1
14 {} {0.354184837867 0.53807171061 0.430394810665} Si26 41 0.0 1
14 {} {0.609230591696 0.538133416265 0.30847679589} Si27 42 0.0 1
14 {} {0.35199233862 0.457869043787 0.0690550749545} Si28 43 0.0 1
14 {} {0.345266942096 0.2299470074 0.441951581438} Si29 44 0.0 1
14 {} {0.603844279122 0.459094601048 0.192681293201} Si30 45 0.0 1
14 {} {0.595345297844 0.229390107787 0.314212785344} Si31 46 0.0 1
8 {} {0.85837958561 0.591621538212 0.533535279057} O9 47 0.0 1
1 {} {0.932429393124 0.621752853548 0.514878313047} H8 48 0.0 1
8 {} {0.613573217958 0.591172163238 0.214005026299} O10 49 0.0 1
1 {} {0.513314218808 0.593789952232 0.152978993237} H9 50 0.0 1
8 {} {0.834543202701 0.178303741032 0.540866259349} O11 51 0.0 1
1 {} {0.433821325884 0.175029905343 0.600946819035} H10 52 0.0 1
8 {} {0.584739729764 0.177601714454 0.216087876357} O12 53 0.0 1
1 {} {0.683592903359 0.174266061554 0.155656062387} H11 54 0.0 1
14 {} {0.348910353445 0.308348586925 0.564414886667} Si32 55 0.0 1
14 {} {0.349433480413 0.384144824895 0.939233203223} Si33 56 0.0 1
14 {} {0.598856410645 0.308441592418 0.693137707569} Si34 57 0.0 1
14 {} {0.599358147491 0.386221848248 0.812786723825} Si35 58 0.0 1
14 {} {0.35403642545 0.535996426237 0.953730527766} Si36 59 0.0 1
14 {} {0.599460369267 0.53951728345 0.823819054822} Si37 60 0.0 1
14 {} {0.348910224461 0.463193818719 0.564432932563} Si38 61 0.0 1
14 {} {0.345551363696 0.229068198715 0.942625021501} Si39 62 0.0 1
14 {} {0.600016807851 0.464131916624 0.691493445007} Si40 63 0.0 1
14 {} {0.595364178249 0.229809024057 0.814805614762} Si41 64 0.0 1
8 {} {0.859973517879 0.590615129011 0.0442592962968} O13 65 0.0 1
1 {} {0.760906073566 0.594258057527 0.105470781542} H12 66 0.0 1
8 {} {0.592261899618 0.595374993966 0.742804775764} O14 67 0.0 1
14 {} {0.599577037912 0.65896259747 0.738296613064} Si42 68 0.0 1
8 {} {0.834610615553 0.177383795291 0.0406975980392} O15 69 0.0 1
1 {} {0.433399170429 0.17409640169 0.101328279751} H13 70 0.0 1
8 {} {0.58472627758 0.178726788383 0.714785258239} O16 71 0.0 1
1 {} {0.683899456858 0.175483541943 0.654433310029} H14 72 0.0 1
7 {} {0.479703757503 0.685993509417 0.614162656164} N 73 0.0 1
1 {} {0.428673838526 0.755849575167 0.657652070679} H16 74 0.0 1
9 {} {0.793340681347 0.679030426289 0.716243174696} F4 75 0.0 1
9 {} {0.319954072475 0.682193639456 0.389841730119} F5 76 0.0 1
9 {} {0.528738854204 0.684115298151 0.862031084834} F3 77 0.0 1
9 {} {0.128364223415 0.668792143357 0.574188754669} F1 78 0.0 1
9 {} {0.42649586097 0.793651249724 0.66863564057} F2 79 0.0 1
9 {} {0.613682717503 0.69654114421 0.521255618509} 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
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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