iterations/neb0_image01_iter46.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847875005331 0.306668952423 0.0634489023685} Si1 1 0.0 1
14 {} {0.84806775457 0.385056576073 0.444798199265} Si2 2 0.0 1
14 {} {0.0977252496529 0.306700583319 0.193192894812} Si3 3 0.0 1
14 {} {0.0979810430647 0.382970982479 0.318078052097} Si4 4 0.0 1
14 {} {0.853429813708 0.540694776471 0.434971803051} Si5 5 0.0 1
14 {} {0.103166063585 0.537192067491 0.308839834857} Si6 6 0.0 1
14 {} {0.849567219834 0.458150377343 0.0647290573222} Si7 7 0.0 1
14 {} {0.844303573423 0.228861278661 0.441981344605} Si8 8 0.0 1
14 {} {0.0991316731094 0.458254259785 0.193158355463} Si9 9 0.0 1
14 {} {0.0943384336908 0.228208421591 0.314209913716} Si10 10 0.0 1
8 {} {0.363099626804 0.593039627092 0.517953498585} O1 11 0.0 1
14 {} {0.345366582709 0.657031390416 0.521400739239} Si11 12 0.0 1
8 {} {0.111423258656 0.589568176492 0.213032253948} O2 13 0.0 1
1 {} {0.0116427540519 0.593025678113 0.152708431231} H1 14 0.0 1
8 {} {0.333506906379 0.177649791277 0.54156083389} O3 15 0.0 1
1 {} {0.932731358138 0.174518331485 0.601922693564} H2 16 0.0 1
8 {} {0.0832982002428 0.176554210331 0.216019806574} O4 17 0.0 1
1 {} {0.182302810173 0.173104920195 0.155828959252} H3 18 0.0 1
14 {} {0.847786627247 0.307322712534 0.5642644299} Si12 19 0.0 1
14 {} {0.84907226891 0.383068088781 0.939009251352} Si13 20 0.0 1
14 {} {0.0979284154825 0.30742003884 0.693078612987} Si14 21 0.0 1
14 {} {0.098965805394 0.385345280705 0.812088527801} Si15 22 0.0 1
14 {} {0.849856802536 0.536928908964 0.948653891772} Si16 23 0.0 1
14 {} {0.0987588027353 0.540777699678 0.822311669796} Si17 24 0.0 1
14 {} {0.849756265489 0.463904231942 0.563227202917} Si18 25 0.0 1
14 {} {0.844254295518 0.228115511784 0.942726895952} Si19 26 0.0 1
14 {} {0.0986701808865 0.464145584889 0.693232413063} Si20 27 0.0 1
14 {} {0.0942800918234 0.228870043482 0.814966134712} Si21 28 0.0 1
8 {} {0.360971329699 0.58859583107 0.0461179319857} O5 29 0.0 1
1 {} {0.261393344396 0.59316197228 0.106078606499} H4 30 0.0 1
8 {} {0.112311140466 0.596326964239 0.742361306927} O6 31 0.0 1
1 {} {0.0152717507496 0.621301090083 0.740701068431} H5 32 0.0 1
8 {} {0.333249508741 0.176438341087 0.041073506427} O7 33 0.0 1
1 {} {0.932405507624 0.173169838668 0.101343307473} H6 34 0.0 1
8 {} {0.083491284317 0.177861072001 0.714959285532} O8 35 0.0 1
1 {} {0.182838892912 0.174537698552 0.654861265226} H7 36 0.0 1
14 {} {0.347692988379 0.30662211981 0.063499973696} Si22 37 0.0 1
14 {} {0.348277437918 0.384983195619 0.444554521359} Si23 38 0.0 1
14 {} {0.597756991455 0.306571714059 0.193000169312} Si24 39 0.0 1
14 {} {0.598393887447 0.382824133804 0.317762155408} Si25 40 0.0 1
14 {} {0.355531247763 0.538936054478 0.43291179973} Si26 41 0.0 1
14 {} {0.605447058669 0.536893055847 0.307179820252} Si27 42 0.0 1
14 {} {0.348662609841 0.457890302611 0.0656253109651} Si28 43 0.0 1
14 {} {0.344459215933 0.228792072136 0.441945359667} Si29 44 0.0 1
14 {} {0.599812226328 0.45798768451 0.192293476998} Si30 45 0.0 1
14 {} {0.594389481673 0.228111375331 0.314041743276} Si31 46 0.0 1
8 {} {0.842868670912 0.595677657406 0.51754055672} O9 47 0.0 1
1 {} {0.939850464056 0.620890518892 0.517994771656} H8 48 0.0 1
8 {} {0.6135653723 0.588890687348 0.210713193031} O10 49 0.0 1
1 {} {0.512397026143 0.592848143041 0.151598770863} H9 50 0.0 1
8 {} {0.833428506765 0.177777023507 0.54174782277} O11 51 0.0 1
1 {} {0.43273633374 0.174380073777 0.60177443388} H10 52 0.0 1
8 {} {0.583445689553 0.176426060076 0.215941619384} O12 53 0.0 1
1 {} {0.682391942888 0.173030809045 0.155688366353} H11 54 0.0 1
14 {} {0.348017212585 0.307272720322 0.564209178093} Si32 55 0.0 1
14 {} {0.348487456511 0.383031860971 0.939262561636} Si33 56 0.0 1
14 {} {0.597891940913 0.307423094449 0.693304970406} Si34 57 0.0 1
14 {} {0.598731473079 0.385221059605 0.812619451109} Si35 58 0.0 1
14 {} {0.347241087273 0.536524792901 0.950193288179} Si36 59 0.0 1
14 {} {0.59677296231 0.538806883359 0.824773727605} Si37 60 0.0 1
14 {} {0.349018538874 0.46346326117 0.5639608049} Si38 61 0.0 1
14 {} {0.344122796786 0.22806378213 0.942816315126} Si39 62 0.0 1
14 {} {0.59951267909 0.463580608548 0.692599288982} Si40 63 0.0 1
14 {} {0.594190890698 0.228866407872 0.815086978171} Si41 64 0.0 1
8 {} {0.861778009494 0.5892469401 0.0443684051017} O13 65 0.0 1
1 {} {0.761913432202 0.593255278578 0.104719362705} H12 66 0.0 1
8 {} {0.591937882864 0.59373996816 0.742945351899} O14 67 0.0 1
14 {} {0.603664550459 0.657794410257 0.740999795387} Si42 68 0.0 1
8 {} {0.833478918138 0.176512368012 0.0410396378601} O15 69 0.0 1
1 {} {0.432272690713 0.173032320068 0.101267016686} H13 70 0.0 1
8 {} {0.583426566401 0.177880509861 0.715035204016} O16 71 0.0 1
1 {} {0.682788323717 0.174606328235 0.654919647597} H14 72 0.0 1
7 {} {0.468315522305 0.683873731588 0.634429188342} N 73 0.0 1
1 {} {0.457946564219 0.724803319697 0.64014245857} H16 74 0.0 1
9 {} {0.807471559514 0.672240488047 0.721566055805} F4 75 0.0 1
9 {} {0.390756815611 0.680304967229 0.387794839959} F5 76 0.0 1
9 {} {0.56227216603 0.681148405981 0.874802763129} F3 77 0.0 1
9 {} {0.140271155867 0.670603798743 0.536533951083} F1 78 0.0 1
9 {} {0.42354763584 0.793518952633 0.666165577657} F2 79 0.0 1
9 {} {0.578887071406 0.795544064656 0.563990748753} 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
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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