iterations/neb0_image02_iter66.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 {} {0.848318525422 0.30703637108 0.0632393911324} Si1 1 0.0 1
14 {} {0.84843293158 0.385200432375 0.444819702337} Si2 2 0.0 1
14 {} {0.0982048409225 0.306948423562 0.193168700608} Si3 3 0.0 1
14 {} {0.0981837201193 0.383167907384 0.318114970323} Si4 4 0.0 1
14 {} {0.854785114041 0.540844916072 0.435789521704} Si5 5 0.0 1
14 {} {0.102930832361 0.537174375352 0.307913981433} Si6 6 0.0 1
14 {} {0.850533291256 0.458459144677 0.0647756669037} Si7 7 0.0 1
14 {} {0.844822845057 0.22915340367 0.442088108583} Si8 8 0.0 1
14 {} {0.0992959927118 0.458244335958 0.193014018702} Si9 9 0.0 1
14 {} {0.0947449849202 0.228436450105 0.314181713934} Si10 10 0.0 1
8 {} {0.356500180844 0.592394066567 0.519864692839} O1 11 0.0 1
14 {} {0.336215075725 0.656228449533 0.525368164299} Si11 12 0.0 1
8 {} {0.111196167252 0.589661869036 0.212455064392} O2 13 0.0 1
1 {} {0.0115314444548 0.593301185109 0.15203827705} H1 14 0.0 1
8 {} {0.333982357604 0.177816479725 0.541333994878} O3 15 0.0 1
1 {} {0.933113314731 0.174696645592 0.60173958365} H2 16 0.0 1
8 {} {0.0837613746347 0.176754096819 0.216039425671} O4 17 0.0 1
1 {} {0.182710855381 0.173296584977 0.155825724224} H3 18 0.0 1
14 {} {0.848629410371 0.307596374133 0.564527258597} Si12 19 0.0 1
14 {} {0.849361697911 0.383559307892 0.938986183012} Si13 20 0.0 1
14 {} {0.0987140457373 0.307956293687 0.693494453972} Si14 21 0.0 1
14 {} {0.0992266145717 0.385988664836 0.812193722277} Si15 22 0.0 1
14 {} {0.850940811184 0.537248938323 0.949176200537} Si16 23 0.0 1
14 {} {0.100756347361 0.541174694127 0.823845228828} Si17 24 0.0 1
14 {} {0.850014043657 0.463961986432 0.56288253355} Si18 25 0.0 1
14 {} {0.844854405918 0.228394856378 0.942603460575} Si19 26 0.0 1
14 {} {0.0987871917606 0.464748454312 0.693280992755} Si20 27 0.0 1
14 {} {0.0949517408512 0.229234633328 0.814928998199} Si21 28 0.0 1
8 {} {0.362008701834 0.588736960225 0.0467103760719} O5 29 0.0 1
1 {} {0.261985747764 0.593514641275 0.106258957194} H4 30 0.0 1
8 {} {0.119590206964 0.597896343902 0.748702418724} O6 31 0.0 1
1 {} {0.0209610823852 0.621865186672 0.738656541952} H5 32 0.0 1
8 {} {0.333863979907 0.176728256353 0.0410538583013} O7 33 0.0 1
1 {} {0.932841883833 0.173379394017 0.101261556349} H6 34 0.0 1
8 {} {0.0840389622582 0.178279507028 0.714762764158} O8 35 0.0 1
1 {} {0.183362854922 0.174852450184 0.654684703143} H7 36 0.0 1
14 {} {0.348131632991 0.306915328913 0.063260936136} Si22 37 0.0 1
14 {} {0.348588060626 0.384973360726 0.444304843471} Si23 38 0.0 1
14 {} {0.598216622575 0.306978301081 0.193059432659} Si24 39 0.0 1
14 {} {0.598848885617 0.383297397719 0.31778028425} Si25 40 0.0 1
14 {} {0.354478771157 0.538819376505 0.432770766308} Si26 41 0.0 1
14 {} {0.606211138416 0.537560626388 0.307991109937} Si27 42 0.0 1
14 {} {0.349734283452 0.457948183288 0.0667115542891} Si28 43 0.0 1
14 {} {0.344830077852 0.229061788413 0.442000613206} Si29 44 0.0 1
14 {} {0.601313813099 0.458510387438 0.192672092328} Si30 45 0.0 1
14 {} {0.59480009089 0.22846937337 0.314137745676} Si31 46 0.0 1
8 {} {0.848091087898 0.594639402153 0.522482559179} O9 47 0.0 1
1 {} {0.940681435681 0.621381310534 0.518410080679} H8 48 0.0 1
8 {} {0.613952495508 0.589616231069 0.211595274115} O10 49 0.0 1
1 {} {0.512839039405 0.593430925342 0.152334140979} H9 50 0.0 1
8 {} {0.833865112256 0.177955053931 0.541552934412} O11 51 0.0 1
1 {} {0.433181436935 0.174506722392 0.601522891566} H10 52 0.0 1
8 {} {0.583938645525 0.176776930482 0.216012051386} O12 53 0.0 1
1 {} {0.682851534253 0.173368030149 0.155751846078} H11 54 0.0 1
14 {} {0.348496721628 0.307491526649 0.564289799816} Si32 55 0.0 1
14 {} {0.348891376928 0.383455692289 0.939337957897} Si33 56 0.0 1
14 {} {0.59846494036 0.30766059802 0.693328378177} Si34 57 0.0 1
14 {} {0.59910413986 0.38542678451 0.812548051697} Si35 58 0.0 1
14 {} {0.349085390847 0.536428522249 0.951354914279} Si36 59 0.0 1
14 {} {0.598167873319 0.538515406064 0.825374729786} Si37 60 0.0 1
14 {} {0.348841753425 0.463289499986 0.563603115331} Si38 61 0.0 1
14 {} {0.344815968475 0.228329590492 0.942716950778} Si39 62 0.0 1
14 {} {0.599649189987 0.463602546017 0.692369849814} Si40 63 0.0 1
14 {} {0.594770671944 0.229111738197 0.814939931994} Si41 64 0.0 1
8 {} {0.86164699133 0.589745062877 0.0443917311497} O13 65 0.0 1
1 {} {0.761709119054 0.59376204231 0.104672055506} H12 66 0.0 1
8 {} {0.593134080725 0.593599900262 0.744164136429} O14 67 0.0 1
14 {} {0.599669955522 0.657704154072 0.743492925253} Si42 68 0.0 1
8 {} {0.833938176878 0.176798697839 0.0409790792364} O15 69 0.0 1
1 {} {0.432803923101 0.173332138056 0.101304730937} H13 70 0.0 1
8 {} {0.583920788859 0.178128851128 0.714887199447} O16 71 0.0 1
1 {} {0.683236217113 0.174819560423 0.654761353757} H14 72 0.0 1
7 {} {0.458913151307 0.682720709321 0.638688881951} N 73 0.0 1
1 {} {0.451757739705 0.723811224625 0.642141854752} H16 74 0.0 1
9 {} {0.800615757154 0.67368955934 0.719967366411} F4 75 0.0 1
9 {} {0.377639932378 0.68038668186 0.392596035145} F5 76 0.0 1
9 {} {0.56032330751 0.679960654972 0.878576451229} F3 77 0.0 1
9 {} {0.12980231606 0.668316128393 0.541950770355} F1 78 0.0 1
9 {} {0.442654986536 0.792267076652 0.652161843687} F2 79 0.0 1
9 {} {0.575280388435 0.783939147086 0.535519200586} 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
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@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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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