iterations/neb0_image05_iter67.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848830405321 0.30763792644 0.0635644753217} Si1 1 0.0 1
14 {} {0.84925740434 0.38516305168 0.444238076625} Si2 2 0.0 1
14 {} {0.0987900097906 0.307398381889 0.192699317555} Si3 3 0.0 1
14 {} {0.0983487586733 0.38366067523 0.318145228628} Si4 4 0.0 1
14 {} {0.854772860828 0.539796174689 0.436498178562} Si5 5 0.0 1
14 {} {0.101178496354 0.536637453777 0.307412802124} Si6 6 0.0 1
14 {} {0.850123994667 0.459450071041 0.0628059739844} Si7 7 0.0 1
14 {} {0.845206718326 0.229657070629 0.441986975823} Si8 8 0.0 1
14 {} {0.0978638990473 0.458469249113 0.190679516997} Si9 9 0.0 1
14 {} {0.0950672269852 0.228963846379 0.314239836031} Si10 10 0.0 1
8 {} {0.345534101744 0.593035104621 0.514252191945} O1 11 0.0 1
14 {} {0.331295382361 0.655675221809 0.51623624594} Si11 12 0.0 1
8 {} {0.110227091145 0.589949606294 0.213286003787} O2 13 0.0 1
1 {} {0.0118169295438 0.593372692193 0.152012306641} H1 14 0.0 1
8 {} {0.33448730225 0.178223207626 0.540885290827} O3 15 0.0 1
1 {} {0.933406237216 0.175151835814 0.601530383826} H2 16 0.0 1
8 {} {0.0842431636138 0.177157498509 0.216187696256} O4 17 0.0 1
1 {} {0.182991444297 0.173760558451 0.155805809399} H3 18 0.0 1
14 {} {0.849334862277 0.307898855531 0.565226490977} Si12 19 0.0 1
14 {} {0.849647193794 0.384084696362 0.938057304746} Si13 20 0.0 1
14 {} {0.0994061715135 0.308764890101 0.693395372895} Si14 21 0.0 1
14 {} {0.0994695946361 0.386728928142 0.812821894683} Si15 22 0.0 1
14 {} {0.852406741488 0.538518729127 0.947091502274} Si16 23 0.0 1
14 {} {0.106167459079 0.541103354441 0.826757664222} Si17 24 0.0 1
14 {} {0.850212432187 0.463468030506 0.564219381772} Si18 25 0.0 1
14 {} {0.845193988316 0.228962776561 0.942401685669} Si19 26 0.0 1
14 {} {0.0988420617277 0.465265179886 0.693325225834} Si20 27 0.0 1
14 {} {0.0954304210906 0.229969326697 0.814991391644} Si21 28 0.0 1
8 {} {0.364197646991 0.589222569387 0.0474817194838} O5 29 0.0 1
1 {} {0.263265333586 0.593721193718 0.106142626363} H4 30 0.0 1
8 {} {0.132299439404 0.599297589879 0.756309734066} O6 31 0.0 1
1 {} {0.0305108332364 0.619651833671 0.733005653063} H5 32 0.0 1
8 {} {0.334383778442 0.177178746646 0.0409033212189} O7 33 0.0 1
1 {} {0.933091872933 0.173852834326 0.101127107997} H6 34 0.0 1
8 {} {0.0846404474662 0.178948380005 0.714758360529} O8 35 0.0 1
1 {} {0.183753079336 0.175521750536 0.654531280283} H7 36 0.0 1
14 {} {0.348841648365 0.307429762158 0.0635835953126} Si22 37 0.0 1
14 {} {0.349011008522 0.38506747011 0.443064114457} Si23 38 0.0 1
14 {} {0.598842100988 0.307710556923 0.192975378771} Si24 39 0.0 1
14 {} {0.600010083744 0.38401592395 0.318485997495} Si25 40 0.0 1
14 {} {0.352621316651 0.536766782906 0.430389793091} Si26 41 0.0 1
14 {} {0.606860949719 0.537469393256 0.308882179881} Si27 42 0.0 1
14 {} {0.35139249093 0.457899868256 0.0684328473937} Si28 43 0.0 1
14 {} {0.34504232425 0.229648193262 0.44182890455} Si29 44 0.0 1
14 {} {0.6033597244 0.458867943581 0.191504970473} Si30 45 0.0 1
14 {} {0.595113447874 0.2291378829 0.314320322886} Si31 46 0.0 1
8 {} {0.851256174985 0.59333760684 0.528104403772} O9 47 0.0 1
1 {} {0.935546237253 0.62106656878 0.514573001346} H8 48 0.0 1
8 {} {0.612700455469 0.590473617266 0.214160196935} O10 49 0.0 1
1 {} {0.513017312524 0.593417984504 0.153242725467} H9 50 0.0 1
8 {} {0.834421151046 0.178246337556 0.541123018755} O11 51 0.0 1
1 {} {0.433517335163 0.174957014657 0.601163191493} H10 52 0.0 1
8 {} {0.584485762399 0.177350833782 0.216188784769} O12 53 0.0 1
1 {} {0.683212139277 0.174014096324 0.155775130286} H11 54 0.0 1
14 {} {0.348723597938 0.307908631236 0.564537881385} Si32 55 0.0 1
14 {} {0.34912410252 0.383895104158 0.938635019338} Si33 56 0.0 1
14 {} {0.598683060067 0.308331583644 0.692752502429} Si34 57 0.0 1
14 {} {0.599290511906 0.386069195717 0.813203246325} Si35 58 0.0 1
14 {} {0.354062125954 0.536282428955 0.95278130966} Si36 59 0.0 1
14 {} {0.600025261015 0.538983780151 0.824487618675} Si37 60 0.0 1
14 {} {0.348404743832 0.462653018363 0.565234364543} Si38 61 0.0 1
14 {} {0.345202707887 0.228870226619 0.942580091365} Si39 62 0.0 1
14 {} {0.599675827866 0.464104005309 0.691744031436} Si40 63 0.0 1
14 {} {0.59504847732 0.22969399124 0.814949652362} Si41 64 0.0 1
8 {} {0.859957289064 0.590786259006 0.0438764141821} O13 65 0.0 1
1 {} {0.761275710241 0.593927570999 0.105155569696} H12 66 0.0 1
8 {} {0.590919854077 0.595675038167 0.741920185927} O14 67 0.0 1
14 {} {0.606235331446 0.658581494183 0.736463911762} Si42 68 0.0 1
8 {} {0.834360412577 0.177249017723 0.0407171809471} O15 69 0.0 1
1 {} {0.433125604114 0.173887401253 0.101328860769} H13 70 0.0 1
8 {} {0.584511205634 0.178611086917 0.71490279474} O16 71 0.0 1
1 {} {0.683608002869 0.17532901831 0.654609083671} H14 72 0.0 1
7 {} {0.488999342228 0.685851022097 0.611476055366} N 73 0.0 1
1 {} {0.41289847506 0.757379814642 0.669770570668} H16 74 0.0 1
9 {} {0.804556088221 0.676234416991 0.717810622952} F4 75 0.0 1
9 {} {0.350868385164 0.680393172138 0.382179741535} F5 76 0.0 1
9 {} {0.536519745461 0.685922283525 0.859159031604} F3 77 0.0 1
9 {} {0.138529451354 0.671408157859 0.561821400503} F1 78 0.0 1
9 {} {0.408306624707 0.793888563866 0.686553174397} F2 79 0.0 1
9 {} {0.618184118421 0.710320894294 0.532788381901} 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
@end
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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
@data
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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