iterations/neb0_image02_iter24.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 {} {0.848088881905 0.30688562693 0.0631800357833} Si1 1 0.0 1
14 {} {0.84840993934 0.385078376799 0.444719690022} Si2 2 0.0 1
14 {} {0.097979097877 0.306846156195 0.193068591687} Si3 3 0.0 1
14 {} {0.0982137579381 0.38303506303 0.317923036039} Si4 4 0.0 1
14 {} {0.85486475796 0.541134162176 0.435653837786} Si5 5 0.0 1
14 {} {0.103453402325 0.537251144973 0.308088072607} Si6 6 0.0 1
14 {} {0.848815859124 0.458162419693 0.0652926947263} Si7 7 0.0 1
14 {} {0.844546317138 0.229081463994 0.442047233633} Si8 8 0.0 1
14 {} {0.099266179912 0.458232776676 0.192915975836} Si9 9 0.0 1
14 {} {0.0945039454036 0.228387779391 0.3141450216} Si10 10 0.0 1
8 {} {0.362772448982 0.594050422236 0.518590582983} O1 11 0.0 1
14 {} {0.337412931035 0.657561548675 0.523852705221} Si11 12 0.0 1
8 {} {0.111602515602 0.589553920893 0.212199620492} O2 13 0.0 1
1 {} {0.0119534080614 0.59328599573 0.1518642258} H1 14 0.0 1
8 {} {0.333645404976 0.17771421731 0.541377544934} O3 15 0.0 1
1 {} {0.932837135367 0.174656155619 0.601817203349} H2 16 0.0 1
8 {} {0.0834005932201 0.176721717277 0.215984734462} O4 17 0.0 1
1 {} {0.182459073246 0.17323628586 0.155861533958} H3 18 0.0 1
14 {} {0.848314956433 0.307502283207 0.564395032012} Si12 19 0.0 1
14 {} {0.849148194359 0.383355945772 0.9390409587} Si13 20 0.0 1
14 {} {0.0982775144204 0.307773202789 0.693553127203} Si14 21 0.0 1
14 {} {0.0992238124283 0.385750570373 0.812103259646} Si15 22 0.0 1
14 {} {0.848184422505 0.536910821011 0.949093958879} Si16 23 0.0 1
14 {} {0.0982767556585 0.541510069502 0.823116774726} Si17 24 0.0 1
14 {} {0.849914523396 0.46393945509 0.562347991182} Si18 25 0.0 1
14 {} {0.844611181425 0.22831893373 0.942681011079} Si19 26 0.0 1
14 {} {0.0988424585197 0.464314505909 0.692810246643} Si20 27 0.0 1
14 {} {0.0946183854344 0.229162619805 0.814948585151} Si21 28 0.0 1
8 {} {0.361557800304 0.588657792603 0.0462865791997} O5 29 0.0 1
1 {} {0.261718475873 0.593328185115 0.106052096215} H4 30 0.0 1
8 {} {0.119164827381 0.597968220229 0.746864349018} O6 31 0.0 1
1 {} {0.0266524617367 0.622296384173 0.736088757558} H5 32 0.0 1
8 {} {0.333465877293 0.176695303007 0.041108252397} O7 33 0.0 1
1 {} {0.932596407476 0.173319020663 0.101346617756} H6 34 0.0 1
8 {} {0.0836636565794 0.17822628991 0.714765393996} O8 35 0.0 1
1 {} {0.183046493796 0.174802112626 0.654744324854} H7 36 0.0 1
14 {} {0.347975283351 0.306860645098 0.0632340158904} Si22 37 0.0 1
14 {} {0.348692313961 0.384793653991 0.444268269259} Si23 38 0.0 1
14 {} {0.598029270506 0.306852479523 0.192916176193} Si24 39 0.0 1
14 {} {0.598852223147 0.3830102021 0.317738865651} Si25 40 0.0 1
14 {} {0.354908463668 0.540125906411 0.434293790918} Si26 41 0.0 1
14 {} {0.605644831976 0.537634662169 0.308013453012} Si27 42 0.0 1
14 {} {0.349914856599 0.458106576963 0.0661071015243} Si28 43 0.0 1
14 {} {0.344608780615 0.228919165238 0.441951468233} Si29 44 0.0 1
14 {} {0.60004120492 0.458443049213 0.193736785105} Si30 45 0.0 1
14 {} {0.5945719524 0.228400706263 0.31400737648} Si31 46 0.0 1
8 {} {0.847581622662 0.595180296125 0.521461555458} O9 47 0.0 1
1 {} {0.942612309275 0.621002289239 0.520652680935} H8 48 0.0 1
8 {} {0.613787969876 0.589325173013 0.210732620947} O10 49 0.0 1
1 {} {0.513008540304 0.593329234451 0.151227311292} H9 50 0.0 1
8 {} {0.833549788005 0.177942782844 0.541650217043} O11 51 0.0 1
1 {} {0.43281344969 0.174410792056 0.601609887532} H10 52 0.0 1
8 {} {0.583640318064 0.176722874398 0.215886164419} O12 53 0.0 1
1 {} {0.682602338955 0.17325272695 0.155668919415} H11 54 0.0 1
14 {} {0.348105776098 0.307294329976 0.564389645889} Si32 55 0.0 1
14 {} {0.349004166669 0.383387034605 0.939403708586} Si33 56 0.0 1
14 {} {0.598226122165 0.307644389751 0.693356163712} Si34 57 0.0 1
14 {} {0.599055732952 0.385535465196 0.812348163543} Si35 58 0.0 1
14 {} {0.348494768038 0.536604031286 0.950204909101} Si36 59 0.0 1
14 {} {0.596961419188 0.539976254474 0.823448635374} Si37 60 0.0 1
14 {} {0.349533575737 0.463414297565 0.563247936095} Si38 61 0.0 1
14 {} {0.344484129287 0.228297357717 0.942775645837} Si39 62 0.0 1
14 {} {0.599939997193 0.464033896085 0.692574851513} Si40 63 0.0 1
14 {} {0.594539600892 0.229086718348 0.815011463662} Si41 64 0.0 1
8 {} {0.862239239422 0.589260534344 0.0444460770406} O13 65 0.0 1
1 {} {0.762371844066 0.593426776302 0.104589617109} H12 66 0.0 1
8 {} {0.591864730028 0.594769336392 0.742300789813} O14 67 0.0 1
14 {} {0.602729011252 0.658680676379 0.742292128903} Si42 68 0.0 1
8 {} {0.833654436457 0.176746675791 0.0410808703823} O15 69 0.0 1
1 {} {0.432505947855 0.173232643508 0.10126269011} H13 70 0.0 1
8 {} {0.583546693282 0.17813454964 0.714881398018} O16 71 0.0 1
1 {} {0.682917731122 0.174793785671 0.654802242432} H14 72 0.0 1
7 {} {0.463992097374 0.68252717773 0.636043774916} N 73 0.0 1
1 {} {0.456332846316 0.723705807143 0.639445590883} H16 74 0.0 1
9 {} {0.805354378789 0.673571414652 0.72136281481} F4 75 0.0 1
9 {} {0.378390764868 0.679379974949 0.389664826244} F5 76 0.0 1
9 {} {0.558758365646 0.680996862888 0.876586770005} F3 77 0.0 1
9 {} {0.131324569127 0.669623129419 0.546280080652} F1 78 0.0 1
9 {} {0.432741602071 0.792487365414 0.660536944855} F2 79 0.0 1
9 {} {0.570633731232 0.77880365384 0.546827271893} 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
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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