iterations/neb0_image05_iter65.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 {} {0.848793860804 0.307565814436 0.0635114723652} Si1 1 0.0 1
14 {} {0.849305819447 0.385174819515 0.444236038292} Si2 2 0.0 1
14 {} {0.0987511867036 0.307363743932 0.192656868273} Si3 3 0.0 1
14 {} {0.0984933799681 0.383603525103 0.318116527377} Si4 4 0.0 1
14 {} {0.854986309765 0.540031736438 0.436585316158} Si5 5 0.0 1
14 {} {0.101486606978 0.536848437395 0.307411502893} Si6 6 0.0 1
14 {} {0.849977969121 0.459335161358 0.0633465431793} Si7 7 0.0 1
14 {} {0.845179523813 0.229622147966 0.442001545833} Si8 8 0.0 1
14 {} {0.0982558058675 0.45850927005 0.191046736472} Si9 9 0.0 1
14 {} {0.0950434244596 0.228909282573 0.314189689149} Si10 10 0.0 1
8 {} {0.346860762984 0.592485978931 0.516059573237} O1 11 0.0 1
14 {} {0.330616058457 0.655675480277 0.516497393765} Si11 12 0.0 1
8 {} {0.110540134671 0.590014481085 0.213054252553} O2 13 0.0 1
1 {} {0.0119720645689 0.593297352243 0.151744890733} H1 14 0.0 1
8 {} {0.334462354718 0.178141304801 0.540858450742} O3 15 0.0 1
1 {} {0.93333343668 0.175129943354 0.601521390936} H2 16 0.0 1
8 {} {0.0841973948495 0.177095775397 0.216173657611} O4 17 0.0 1
1 {} {0.182933468927 0.173729417761 0.155805652423} H3 18 0.0 1
14 {} {0.849261258453 0.307895516232 0.565175213236} Si12 19 0.0 1
14 {} {0.849559136683 0.384043942632 0.938223577608} Si13 20 0.0 1
14 {} {0.0993219037421 0.308735167085 0.693459062565} Si14 21 0.0 1
14 {} {0.0995462878513 0.386806538408 0.812830297458} Si15 22 0.0 1
14 {} {0.851764670308 0.538425224629 0.947050438395} Si16 23 0.0 1
14 {} {0.105558178156 0.541357250156 0.826113566199} Si17 24 0.0 1
14 {} {0.850322694321 0.463560302658 0.563965259694} Si18 25 0.0 1
14 {} {0.845145044524 0.228896494718 0.942446434777} Si19 26 0.0 1
14 {} {0.0989394004981 0.465425384156 0.693098696792} Si20 27 0.0 1
14 {} {0.0953653388453 0.229882197744 0.815014333152} Si21 28 0.0 1
8 {} {0.363896052406 0.589203726467 0.0471049185707} O5 29 0.0 1
1 {} {0.263225272819 0.593672444905 0.106056110208} H4 30 0.0 1
8 {} {0.133655932031 0.599540583684 0.757265572831} O6 31 0.0 1
1 {} {0.0324139924811 0.620011484564 0.731907202348} H5 32 0.0 1
8 {} {0.334338266026 0.177139952582 0.0409121777469} O7 33 0.0 1
1 {} {0.933060913419 0.173827961966 0.101146263635} H6 34 0.0 1
8 {} {0.084590796718 0.178887622965 0.71471739664} O8 35 0.0 1
1 {} {0.183697598488 0.175491260224 0.65450719705} H7 36 0.0 1
14 {} {0.348795998362 0.307426646543 0.0635298906938} Si22 37 0.0 1
14 {} {0.348947562144 0.385157934827 0.443330248557} Si23 38 0.0 1
14 {} {0.59879521785 0.307631309094 0.192865524108} Si24 39 0.0 1
14 {} {0.599839088155 0.383911388296 0.318470322238} Si25 40 0.0 1
14 {} {0.353018772986 0.537021512819 0.430684734471} Si26 41 0.0 1
14 {} {0.607069223974 0.53775107575 0.308827105501} Si27 42 0.0 1
14 {} {0.351250300553 0.458015594784 0.068206130154} Si28 43 0.0 1
14 {} {0.345032969833 0.229583789394 0.441849836133} Si29 44 0.0 1
14 {} {0.602817650149 0.458952260837 0.192033235425} Si30 45 0.0 1
14 {} {0.595096261932 0.229089064543 0.314289586068} Si31 46 0.0 1
8 {} {0.851340261725 0.593316300753 0.528380163201} O9 47 0.0 1
1 {} {0.937389028964 0.62105298361 0.515824793408} H8 48 0.0 1
8 {} {0.612894737748 0.590569849977 0.213781601653} O10 49 0.0 1
1 {} {0.513092759411 0.59341972194 0.15289400357} H9 50 0.0 1
8 {} {0.834361938506 0.178216805173 0.541130724026} O11 51 0.0 1
1 {} {0.433438629683 0.174898218481 0.601160153926} H10 52 0.0 1
8 {} {0.584455898022 0.177310413764 0.216163140957} O12 53 0.0 1
1 {} {0.68316914652 0.17398390299 0.155765740252} H11 54 0.0 1
14 {} {0.348694441097 0.307914153858 0.564548581996} Si32 55 0.0 1
14 {} {0.349269446337 0.38392543468 0.93878169571} Si33 56 0.0 1
14 {} {0.598676892051 0.308307650985 0.692840180951} Si34 57 0.0 1
14 {} {0.599274944421 0.38610893057 0.813071174166} Si35 58 0.0 1
14 {} {0.352852904857 0.536324144257 0.952459630238} Si36 59 0.0 1
14 {} {0.598946166701 0.539230031312 0.824180355754} Si37 60 0.0 1
14 {} {0.348565503762 0.462828869708 0.564999313059} Si38 61 0.0 1
14 {} {0.345182292203 0.228832444552 0.942604996724} Si39 62 0.0 1
14 {} {0.599753241314 0.464212649314 0.691598735617} Si40 63 0.0 1
14 {} {0.595035639179 0.229639784713 0.814930847774} Si41 64 0.0 1
8 {} {0.860233865753 0.590621147247 0.0439268268692} O13 65 0.0 1
1 {} {0.761453869678 0.593895716427 0.105189260977} H12 66 0.0 1
8 {} {0.590694517784 0.595586735315 0.741622435219} O14 67 0.0 1
14 {} {0.606985667493 0.658772287911 0.736437155258} Si42 68 0.0 1
8 {} {0.834334524033 0.177190485726 0.0407530572318} O15 69 0.0 1
1 {} {0.433068114275 0.173860133094 0.101314972476} H13 70 0.0 1
8 {} {0.58445007423 0.178564875933 0.71488232168} O16 71 0.0 1
1 {} {0.683529194047 0.175308757225 0.654597081783} H14 72 0.0 1
7 {} {0.485960174392 0.685703369356 0.613302060239} N 73 0.0 1
1 {} {0.416269935119 0.756316180762 0.667309170314} H16 74 0.0 1
9 {} {0.804261092463 0.676841297323 0.717639118427} F4 75 0.0 1
9 {} {0.3478191445 0.680286246429 0.382698243798} F5 76 0.0 1
9 {} {0.538583820656 0.685328798788 0.860139568856} F3 77 0.0 1
9 {} {0.138216608188 0.671166294268 0.561760637305} F1 78 0.0 1
9 {} {0.410522381056 0.793367024803 0.684877895786} F2 79 0.0 1
9 {} {0.613750327934 0.71165536224 0.532787824506} 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