iterations/neb0_image06_iter44.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 {} {0.849133320137 0.307629939544 0.0635715478893} Si1 1 0.0 1
14 {} {0.849907107769 0.385165079247 0.44378408451} Si2 2 0.0 1
14 {} {0.09907208918 0.307455757611 0.192049626892} Si3 3 0.0 1
14 {} {0.0991309388741 0.383574772751 0.31841694135} Si4 4 0.0 1
14 {} {0.856346989095 0.540668857919 0.437078013806} Si5 5 0.0 1
14 {} {0.102907975637 0.537671455089 0.307247469973} Si6 6 0.0 1
14 {} {0.849958707133 0.458913906934 0.0661344701609} Si7 7 0.0 1
14 {} {0.845331967236 0.229687841834 0.441980060688} Si8 8 0.0 1
14 {} {0.0999238814407 0.458681068189 0.191850839936} Si9 9 0.0 1
14 {} {0.0951618300458 0.228945603406 0.314059182044} Si10 10 0.0 1
8 {} {0.356626837509 0.592751770811 0.519143041658} O1 11 0.0 1
14 {} {0.317033167001 0.655087345788 0.520520393565} Si11 12 0.0 1
8 {} {0.111418861644 0.590126173375 0.211748500268} O2 13 0.0 1
1 {} {0.012101324185 0.593149389611 0.150257720849} H1 14 0.0 1
8 {} {0.334584654309 0.178074925895 0.540558489501} O3 15 0.0 1
1 {} {0.933436597431 0.175250860721 0.60133519759} H2 16 0.0 1
8 {} {0.0842230898191 0.177138020841 0.216189464082} O4 17 0.0 1
1 {} {0.183120065515 0.173841504488 0.15578223561} H3 18 0.0 1
14 {} {0.849399113092 0.30799178385 0.565628312794} Si12 19 0.0 1
14 {} {0.849471731522 0.384159430115 0.93817302712} Si13 20 0.0 1
14 {} {0.0993634235277 0.308977641722 0.693348187388} Si14 21 0.0 1
14 {} {0.100112315442 0.387438588988 0.813625545227} Si15 22 0.0 1
14 {} {0.849845987439 0.537795306408 0.94825493311} Si16 23 0.0 1
14 {} {0.1044090231 0.543214094469 0.82503465632} Si17 24 0.0 1
14 {} {0.850967761172 0.463824861651 0.563729858457} Si18 25 0.0 1
14 {} {0.845309897401 0.228938906991 0.942420205618} Si19 26 0.0 1
14 {} {0.0997983999149 0.466520903977 0.691574305144} Si20 27 0.0 1
14 {} {0.0955212121848 0.229949573122 0.81518959278} Si21 28 0.0 1
8 {} {0.364402080661 0.589115602896 0.0461837572475} O5 29 0.0 1
1 {} {0.263907390239 0.593642253946 0.105462015554} H4 30 0.0 1
8 {} {0.14164243798 0.602261458893 0.768508606162} O6 31 0.0 1
1 {} {0.0524908123903 0.619730122445 0.721137954747} H5 32 0.0 1
8 {} {0.334362889334 0.177283378916 0.0408739626425} O7 33 0.0 1
1 {} {0.93335346944 0.173964342713 0.101132249144} H6 34 0.0 1
8 {} {0.0845760870341 0.179182261662 0.714419195978} O8 35 0.0 1
1 {} {0.183957982024 0.175740500159 0.654300196918} H7 36 0.0 1
14 {} {0.349127387861 0.307657750734 0.0636232834122} Si22 37 0.0 1
14 {} {0.348975725241 0.385671632718 0.443401086116} Si23 38 0.0 1
14 {} {0.599093993112 0.307710570442 0.192075657802} Si24 39 0.0 1
14 {} {0.599883779237 0.383820737463 0.318959086998} Si25 40 0.0 1
14 {} {0.354818030917 0.537791739832 0.429671011631} Si26 41 0.0 1
14 {} {0.607880325787 0.538937676425 0.308868165078} Si27 42 0.0 1
14 {} {0.351524470169 0.458481654537 0.0687613791711} Si28 43 0.0 1
14 {} {0.34523137305 0.22956301418 0.441770036248} Si29 44 0.0 1
14 {} {0.601772347085 0.459486374396 0.193834622856} Si30 45 0.0 1
14 {} {0.595346117532 0.22925722172 0.314146940837} Si31 46 0.0 1
8 {} {0.857405561632 0.592329852159 0.533059427076} O9 47 0.0 1
1 {} {0.940256923342 0.621114411171 0.51951334059} H8 48 0.0 1
8 {} {0.61375122877 0.591380580608 0.213384145105} O10 49 0.0 1
1 {} {0.513605161406 0.593680644496 0.152456810075} H9 50 0.0 1
8 {} {0.834325341311 0.178265256996 0.54088610263} O11 51 0.0 1
1 {} {0.433631067073 0.174855402969 0.600983448369} H10 52 0.0 1
8 {} {0.584585674863 0.177536779221 0.216091952298} O12 53 0.0 1
1 {} {0.683457194356 0.174192714986 0.155692716865} H11 54 0.0 1
14 {} {0.348919121209 0.308114846184 0.565185087895} Si32 55 0.0 1
14 {} {0.350099475807 0.384351003394 0.938965986605} Si33 56 0.0 1
14 {} {0.599032789919 0.308381014306 0.692774775462} Si34 57 0.0 1
14 {} {0.599430320929 0.386286368597 0.813476409815} Si35 58 0.0 1
14 {} {0.349763825184 0.536420349996 0.952055742274} Si36 59 0.0 1
14 {} {0.597063974523 0.538689100994 0.825508480733} Si37 60 0.0 1
14 {} {0.349669942817 0.46429897593 0.564223511906} Si38 61 0.0 1
14 {} {0.345515925501 0.228914232664 0.942559814701} Si39 62 0.0 1
14 {} {0.600447226095 0.464448474058 0.690188498393} Si40 63 0.0 1
14 {} {0.595322672018 0.229635089936 0.814927587112} Si41 64 0.0 1
8 {} {0.8609258512 0.590258899495 0.0440596702533} O13 65 0.0 1
1 {} {0.762072794556 0.594016123748 0.104964508946} H12 66 0.0 1
8 {} {0.593670704923 0.594878889842 0.742804327088} O14 67 0.0 1
14 {} {0.602292441696 0.659357546013 0.739061169239} Si42 68 0.0 1
8 {} {0.834487854282 0.177309640047 0.040714689239} O15 69 0.0 1
1 {} {0.433258856538 0.174037368086 0.101278453738} H13 70 0.0 1
8 {} {0.584471406656 0.17867810793 0.714740181194} O16 71 0.0 1
1 {} {0.683703551072 0.175455730518 0.654418202105} H14 72 0.0 1
7 {} {0.472534480339 0.687569049385 0.617527484365} N 73 0.0 1
1 {} {0.431301583369 0.752636210253 0.656655661875} H16 74 0.0 1
9 {} {0.796015528485 0.679810905442 0.716488447627} F4 75 0.0 1
9 {} {0.312119852468 0.680336721367 0.385157319207} F5 76 0.0 1
9 {} {0.539380183233 0.682665098376 0.866768509208} F3 77 0.0 1
9 {} {0.126448099035 0.669766644066 0.573328875884} F1 78 0.0 1
9 {} {0.429849250641 0.792847935485 0.666668010597} F2 79 0.0 1
9 {} {0.601261886426 0.69999066715 0.521866846629} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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