iterations/neb0_image07_iter42.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849050288372 0.307498700949 0.0632143559452} Si1 1 0.0 1
14 {} {0.849882205358 0.385165577336 0.444628845263} Si2 2 0.0 1
14 {} {0.0990865245045 0.307328383733 0.192672577459} Si3 3 0.0 1
14 {} {0.0992790200493 0.383470942024 0.317674890377} Si4 4 0.0 1
14 {} {0.856708464021 0.541127538588 0.436694384452} Si5 5 0.0 1
14 {} {0.105342533809 0.538503594901 0.308985374654} Si6 6 0.0 1
14 {} {0.850992553043 0.458674111592 0.065835934888} Si7 7 0.0 1
14 {} {0.845308105355 0.22961133555 0.442010192816} Si8 8 0.0 1
14 {} {0.100762042099 0.458947221664 0.194051347779} Si9 9 0.0 1
14 {} {0.0951939140772 0.228870217009 0.313986189757} Si10 10 0.0 1
8 {} {0.375289452788 0.596281918036 0.514818573865} O1 11 0.0 1
14 {} {0.342143272279 0.661889292271 0.515769604388} Si11 12 0.0 1
8 {} {0.111293839376 0.5895639919 0.210519560194} O2 13 0.0 1
1 {} {0.0115486357268 0.593234760508 0.150141163591} H1 14 0.0 1
8 {} {0.334562952776 0.178182084188 0.54072982695} O3 15 0.0 1
1 {} {0.933411849749 0.175115291645 0.60129971491} H2 16 0.0 1
8 {} {0.0842107490889 0.177147834187 0.216035665169} O4 17 0.0 1
1 {} {0.183100292862 0.173707853293 0.155779732238} H3 18 0.0 1
14 {} {0.849354374181 0.307908534982 0.565082128532} Si12 19 0.0 1
14 {} {0.849680368671 0.384003593433 0.939038931567} Si13 20 0.0 1
14 {} {0.0994329499902 0.308890300906 0.693790297848} Si14 21 0.0 1
14 {} {0.100175894623 0.387464546267 0.812639984445} Si15 22 0.0 1
14 {} {0.849253103756 0.537390541679 0.94873377708} Si16 23 0.0 1
14 {} {0.102050771356 0.543006585104 0.826119321119} Si17 24 0.0 1
14 {} {0.851064356296 0.463829805026 0.562914585928} Si18 25 0.0 1
14 {} {0.845320788339 0.228884402362 0.942520469664} Si19 26 0.0 1
14 {} {0.100106812666 0.466821754753 0.692634808634} Si20 27 0.0 1
14 {} {0.0955421289713 0.22988501598 0.815148464937} Si21 28 0.0 1
8 {} {0.364638856836 0.588616886058 0.0467702471663} O5 29 0.0 1
1 {} {0.264028662088 0.593898816187 0.10532434424} H4 30 0.0 1
8 {} {0.143096011511 0.603430088975 0.771303365767} O6 31 0.0 1
1 {} {0.0599017205318 0.620073570269 0.715921529827} H5 32 0.0 1
8 {} {0.334318187838 0.177299060199 0.0409849936322} O7 33 0.0 1
1 {} {0.933321778644 0.173820743258 0.101081572193} H6 34 0.0 1
8 {} {0.0844846124887 0.179220062486 0.71423041193} O8 35 0.0 1
1 {} {0.183916168044 0.175606996014 0.654314155512} H7 36 0.0 1
14 {} {0.349019398866 0.307566119224 0.063153171932} Si22 37 0.0 1
14 {} {0.348898552279 0.386477314117 0.444924950937} Si23 38 0.0 1
14 {} {0.598995060226 0.307543867999 0.192531785705} Si24 39 0.0 1
14 {} {0.599606665374 0.383656145026 0.318231627626} Si25 40 0.0 1
14 {} {0.358132130091 0.540867936309 0.430327538334} Si26 41 0.0 1
14 {} {0.607735282096 0.538651830948 0.308306856324} Si27 42 0.0 1
14 {} {0.351178572835 0.45841550564 0.0677253017076} Si28 43 0.0 1
14 {} {0.345329148082 0.229570977791 0.441757338618} Si29 44 0.0 1
14 {} {0.60212194941 0.459211142093 0.194272569857} Si30 45 0.0 1
14 {} {0.595391072462 0.229161559037 0.314075890144} Si31 46 0.0 1
8 {} {0.862277157711 0.592137753037 0.533130840727} O9 47 0.0 1
1 {} {0.939338858418 0.622008559617 0.518140604499} H8 48 0.0 1
8 {} {0.61448420687 0.59093648762 0.21287425853} O10 49 0.0 1
1 {} {0.513555371813 0.594036378003 0.153347218852} H9 50 0.0 1
8 {} {0.834275287018 0.178263393486 0.541006290867} O11 51 0.0 1
1 {} {0.433674143695 0.174743902461 0.600936285414} H10 52 0.0 1
8 {} {0.584511268407 0.177528676207 0.215904960736} O12 53 0.0 1
1 {} {0.6834230761 0.174056078094 0.15569648385} H11 54 0.0 1
14 {} {0.349006386423 0.308341990092 0.564558122247} Si32 55 0.0 1
14 {} {0.350011803916 0.384236322379 0.939690269688} Si33 56 0.0 1
14 {} {0.59894841879 0.308242348725 0.693473541957} Si34 57 0.0 1
14 {} {0.5994239679 0.386191281665 0.812811951198} Si35 58 0.0 1
14 {} {0.348832286143 0.536514741517 0.951422203776} Si36 59 0.0 1
14 {} {0.597547827987 0.539241246428 0.825677017} Si37 60 0.0 1
14 {} {0.349966301592 0.466139990328 0.562332181886} Si38 61 0.0 1
14 {} {0.345584168669 0.228846744471 0.942620535171} Si39 62 0.0 1
14 {} {0.599997856245 0.46453813243 0.69135755232} Si40 63 0.0 1
14 {} {0.595358950275 0.229534672544 0.814865851825} Si41 64 0.0 1
8 {} {0.860965663912 0.589689373072 0.0445432697565} O13 65 0.0 1
1 {} {0.761606093984 0.594374041504 0.104684109139} H12 66 0.0 1
8 {} {0.59897837737 0.594894262181 0.746009572123} O14 67 0.0 1
14 {} {0.597911515648 0.658938796585 0.745726703172} Si42 68 0.0 1
8 {} {0.834453881583 0.177326371031 0.0408374557416} O15 69 0.0 1
1 {} {0.433208736892 0.173901680144 0.101234348197} H13 70 0.0 1
8 {} {0.584437446998 0.178657556257 0.714562091174} O16 71 0.0 1
1 {} {0.683708027306 0.175288789855 0.654408524882} H14 72 0.0 1
7 {} {0.447457198939 0.689184668531 0.648081290849} N 73 0.0 1
1 {} {0.433173885383 0.75337593328 0.660219305018} H16 74 0.0 1
9 {} {0.791508579296 0.679117766538 0.716395732243} F4 75 0.0 1
9 {} {0.295554196287 0.679827677288 0.375500822774} F5 76 0.0 1
9 {} {0.54853102632 0.680226364292 0.879811875165} F3 77 0.0 1
9 {} {0.137770676255 0.667960581365 0.567705639766} F1 78 0.0 1
9 {} {0.43229916108 0.792618379913 0.662290183964} F2 79 0.0 1
9 {} {0.560998831058 0.688019015671 0.493685856962} F6 80 0.0 1
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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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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