iterations/neb0_image04_iter46.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848314577922 0.30706398712 0.0630177020266} Si1 1 0.0 1
14 {} {0.848838871259 0.385119598138 0.444728336901} Si2 2 0.0 1
14 {} {0.0982954035412 0.307002508278 0.193014563907} Si3 3 0.0 1
14 {} {0.0985708082831 0.383141230988 0.317898087869} Si4 4 0.0 1
14 {} {0.855654368635 0.541186745925 0.436819043369} Si5 5 0.0 1
14 {} {0.104069886003 0.537533888532 0.307607168781} Si6 6 0.0 1
14 {} {0.84977591215 0.458684734761 0.0644510172323} Si7 7 0.0 1
14 {} {0.845019348124 0.229286850592 0.442191998569} Si8 8 0.0 1
14 {} {0.0996967358125 0.458449101165 0.193222773234} Si9 9 0.0 1
14 {} {0.094878251597 0.228538271735 0.313903644517} Si10 10 0.0 1
8 {} {0.354824480166 0.59318764749 0.520423657165} O1 11 0.0 1
14 {} {0.336771921153 0.658483393022 0.523242860887} Si11 12 0.0 1
8 {} {0.111423646298 0.589568975548 0.211703859813} O2 13 0.0 1
1 {} {0.0116219008205 0.593489580966 0.151277993263} H1 14 0.0 1
8 {} {0.333965115026 0.177883311504 0.541218157284} O3 15 0.0 1
1 {} {0.93311409432 0.174687425002 0.601568737343} H2 16 0.0 1
8 {} {0.0836471110641 0.17689176756 0.215930436864} O4 17 0.0 1
1 {} {0.182705226113 0.173266868961 0.155858675625} H3 18 0.0 1
14 {} {0.848740701416 0.307663497214 0.564505544475} Si12 19 0.0 1
14 {} {0.849049058884 0.383528105548 0.938989939061} Si13 20 0.0 1
14 {} {0.0987961685384 0.308132739366 0.693770179158} Si14 21 0.0 1
14 {} {0.0994550827215 0.386403647262 0.812313353779} Si15 22 0.0 1
14 {} {0.849481473731 0.537728291477 0.948384572366} Si16 23 0.0 1
14 {} {0.101456295066 0.542118284636 0.822788471316} Si17 24 0.0 1
14 {} {0.850041851718 0.464015886404 0.562676761288} Si18 25 0.0 1
14 {} {0.844976937935 0.22847347741 0.94273488152} Si19 26 0.0 1
14 {} {0.0991615293779 0.465409067822 0.693595251591} Si20 27 0.0 1
14 {} {0.0950813050654 0.229316736573 0.814882302956} Si21 28 0.0 1
8 {} {0.362532380602 0.588585268565 0.0468694474196} O5 29 0.0 1
1 {} {0.262409737479 0.593826163389 0.106218230604} H4 30 0.0 1
8 {} {0.12811458386 0.598773943822 0.752452288646} O6 31 0.0 1
1 {} {0.0300140263258 0.622105065891 0.735368633619} H5 32 0.0 1
8 {} {0.333767786298 0.176929998209 0.0411167697491} O7 33 0.0 1
1 {} {0.932901004067 0.173365102177 0.101185257786} H6 34 0.0 1
8 {} {0.0839657417475 0.178532533895 0.714477803925} O8 35 0.0 1
1 {} {0.183434749801 0.17490798178 0.654567376877} H7 36 0.0 1
14 {} {0.34832133102 0.307056581539 0.0630303140154} Si22 37 0.0 1
14 {} {0.348653901596 0.385391688397 0.444651338694} Si23 38 0.0 1
14 {} {0.598302878484 0.307000727472 0.192919181285} Si24 39 0.0 1
14 {} {0.598903385103 0.383123157109 0.317926716516} Si25 40 0.0 1
14 {} {0.354441278523 0.539880230508 0.433896670074} Si26 41 0.0 1
14 {} {0.605540549233 0.538286719868 0.308332241524} Si27 42 0.0 1
14 {} {0.350114100692 0.45822962265 0.0661516786813} Si28 43 0.0 1
14 {} {0.345005342149 0.229098769147 0.442011578867} Si29 44 0.0 1
14 {} {0.600617864658 0.458779462332 0.194042702519} Si30 45 0.0 1
14 {} {0.595063732995 0.228627247146 0.313931379852} Si31 46 0.0 1
8 {} {0.853821482472 0.59380252405 0.526215672783} O9 47 0.0 1
1 {} {0.940617306963 0.622227926663 0.519539136037} H8 48 0.0 1
8 {} {0.61432133432 0.589766846715 0.211254714563} O10 49 0.0 1
1 {} {0.513079726634 0.593946949375 0.152184154299} H9 50 0.0 1
8 {} {0.833790229452 0.178120063861 0.541490464034} O11 51 0.0 1
1 {} {0.433194081311 0.174386422689 0.601335747784} H10 52 0.0 1
8 {} {0.583947611358 0.177022288243 0.215872638187} O12 53 0.0 1
1 {} {0.682932696908 0.173408521108 0.155740091115} H11 54 0.0 1
14 {} {0.348533279049 0.307650006123 0.56419610101} Si32 55 0.0 1
14 {} {0.349374436128 0.383603459843 0.939440470947} Si33 56 0.0 1
14 {} {0.598515481315 0.307909657551 0.693557897885} Si34 57 0.0 1
14 {} {0.598999261748 0.385888914282 0.812283189131} Si35 58 0.0 1
14 {} {0.348826883283 0.53672677322 0.951299742132} Si36 59 0.0 1
14 {} {0.596284897319 0.539975177268 0.823439114518} Si37 60 0.0 1
14 {} {0.349032227147 0.464340513789 0.562756523861} Si38 61 0.0 1
14 {} {0.345045076774 0.228438591627 0.942790331447} Si39 62 0.0 1
14 {} {0.599437319586 0.464504702815 0.692556634517} Si40 63 0.0 1
14 {} {0.595008896193 0.229215004465 0.814792057591} Si41 64 0.0 1
8 {} {0.861614339472 0.589497823024 0.0449499992548} O13 65 0.0 1
1 {} {0.761771830281 0.594229446404 0.105108130752} H12 66 0.0 1
8 {} {0.595449555865 0.594921125121 0.743545698984} O14 67 0.0 1
14 {} {0.60217982492 0.660163878795 0.739593144174} Si42 68 0.0 1
8 {} {0.833888081645 0.176970641192 0.0410512402568} O15 69 0.0 1
1 {} {0.432815588256 0.17334389476 0.101209436269} H13 70 0.0 1
8 {} {0.583867453273 0.178339026935 0.714689744525} O16 71 0.0 1
1 {} {0.683257729744 0.174822453038 0.654677707908} H14 72 0.0 1
7 {} {0.467162004592 0.684740152611 0.631770653145} N 73 0.0 1
1 {} {0.435734905107 0.746202168238 0.655002646433} H16 74 0.0 1
9 {} {0.804884252591 0.674648419398 0.720528425014} F4 75 0.0 1
9 {} {0.361858074282 0.679064256893 0.385544694434} F5 76 0.0 1
9 {} {0.55731340192 0.680227827578 0.876460798822} F3 77 0.0 1
9 {} {0.129349116938 0.668615225215 0.549559024442} F1 78 0.0 1
9 {} {0.414190890126 0.783143481923 0.678626318952} F2 79 0.0 1
9 {} {0.596410954652 0.745814258949 0.50931941642} 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