iterations/neb0_image03_iter38.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848349336947 0.307126732639 0.0630007588584} Si1 1 0.0 1
14 {} {0.848761683443 0.385135427827 0.444630290836} Si2 2 0.0 1
14 {} {0.0983131909537 0.307013375575 0.192895274461} Si3 3 0.0 1
14 {} {0.0985242320132 0.383144332017 0.317866813991} Si4 4 0.0 1
14 {} {0.855704440472 0.541332101414 0.436566689899} Si5 5 0.0 1
14 {} {0.104024742973 0.53755884476 0.307787980984} Si6 6 0.0 1
14 {} {0.849072279402 0.458466137234 0.0652842247771} Si7 7 0.0 1
14 {} {0.844970201837 0.229325172974 0.442155192102} Si8 8 0.0 1
14 {} {0.0996305603465 0.458382826732 0.192982351829} Si9 9 0.0 1
14 {} {0.0948341593475 0.228577617089 0.313940705296} Si10 10 0.0 1
8 {} {0.35786718371 0.593624073775 0.52039316415} O1 11 0.0 1
14 {} {0.332159598105 0.657884204047 0.529329655874} Si11 12 0.0 1
8 {} {0.111674543772 0.589598058746 0.211509237017} O2 13 0.0 1
1 {} {0.0120026449759 0.593478964455 0.151150177394} H1 14 0.0 1
8 {} {0.333945607868 0.177828810136 0.541166166961} O3 15 0.0 1
1 {} {0.933092968082 0.174767067121 0.601578490023} H2 16 0.0 1
8 {} {0.083666063824 0.176904933552 0.215932117912} O4 17 0.0 1
1 {} {0.182724191663 0.17335433068 0.155853426174} H3 18 0.0 1
14 {} {0.848788219259 0.307685442167 0.564576018903} Si12 19 0.0 1
14 {} {0.84907355663 0.383613113321 0.9390346461} Si13 20 0.0 1
14 {} {0.0987207132231 0.308123407759 0.693779272816} Si14 21 0.0 1
14 {} {0.0994831666992 0.386285203833 0.812544219435} Si15 22 0.0 1
14 {} {0.849078323088 0.537358117967 0.948798174804} Si16 23 0.0 1
14 {} {0.0997608786422 0.541527506616 0.823499540151} Si17 24 0.0 1
14 {} {0.85012588014 0.464044664364 0.562055422994} Si18 25 0.0 1
14 {} {0.845009374081 0.228524664943 0.942685005754} Si19 26 0.0 1
14 {} {0.0990862577392 0.465249589188 0.693183868501} Si20 27 0.0 1
14 {} {0.0950580536116 0.229390106256 0.814889876502} Si21 28 0.0 1
8 {} {0.362466173228 0.588707756288 0.0466343896987} O5 29 0.0 1
1 {} {0.262421816092 0.593598549272 0.106068334932} H4 30 0.0 1
8 {} {0.128772779818 0.599292430645 0.753369725933} O6 31 0.0 1
1 {} {0.0341428304506 0.62317636659 0.731938587628} H5 32 0.0 1
8 {} {0.333776273753 0.176950557862 0.0411150126688} O7 33 0.0 1
1 {} {0.932906604366 0.173458834891 0.101211290467} H6 34 0.0 1
8 {} {0.083970949508 0.178588018917 0.714470616287} O8 35 0.0 1
1 {} {0.183439797703 0.175032518094 0.654566583686} H7 36 0.0 1
14 {} {0.348387574263 0.307107636816 0.0630453971415} Si22 37 0.0 1
14 {} {0.348986413216 0.385076992845 0.444264518455} Si23 38 0.0 1
14 {} {0.598395937558 0.307122149164 0.192843036661} Si24 39 0.0 1
14 {} {0.599186327555 0.383167923138 0.31789764294} Si25 40 0.0 1
14 {} {0.354655536047 0.540174834753 0.434091686461} Si26 41 0.0 1
14 {} {0.605610140021 0.538562091544 0.309027325823} Si27 42 0.0 1
14 {} {0.350581956803 0.458347134372 0.0664388077128} Si28 43 0.0 1
14 {} {0.344958723817 0.229090873354 0.441994080777} Si29 44 0.0 1
14 {} {0.600558764479 0.458936115409 0.194715130375} Si30 45 0.0 1
14 {} {0.59499730067 0.228708443742 0.313933048655} Si31 46 0.0 1
8 {} {0.853250886532 0.594144819317 0.52610832931} O9 47 0.0 1
1 {} {0.943499237662 0.621576130179 0.521693149224} H8 48 0.0 1
8 {} {0.614245684044 0.589902120348 0.211141405438} O10 49 0.0 1
1 {} {0.513409330094 0.593882025393 0.151677533955} H9 50 0.0 1
8 {} {0.833805719224 0.178119791726 0.541459238364} O11 51 0.0 1
1 {} {0.433136937801 0.174441824102 0.601327111704} H10 52 0.0 1
8 {} {0.583969449518 0.177059299187 0.215872481599} O12 53 0.0 1
1 {} {0.682946633541 0.173503895079 0.155724739586} H11 54 0.0 1
14 {} {0.348485032898 0.307518239337 0.564421577408} Si32 55 0.0 1
14 {} {0.349557748364 0.383715937859 0.939529575746} Si33 56 0.0 1
14 {} {0.598583377804 0.307904632561 0.693468302048} Si34 57 0.0 1
14 {} {0.599205723975 0.385900149189 0.812227299439} Si35 58 0.0 1
14 {} {0.348348011456 0.536790894263 0.95074550713} Si36 59 0.0 1
14 {} {0.596872875747 0.539891872849 0.823322094933} Si37 60 0.0 1
14 {} {0.349482826693 0.464026369957 0.562585280887} Si38 61 0.0 1
14 {} {0.344985853859 0.228498352925 0.942785356672} Si39 62 0.0 1
14 {} {0.599980446047 0.464391253803 0.692452888622} Si40 63 0.0 1
14 {} {0.594964465612 0.229262950563 0.814853751799} Si41 64 0.0 1
8 {} {0.861829349936 0.589443991636 0.0446445167467} O13 65 0.0 1
1 {} {0.762255104294 0.593990608878 0.10496904571} H12 66 0.0 1
8 {} {0.594664366993 0.594724222124 0.742839088991} O14 67 0.0 1
14 {} {0.597558893452 0.659436639566 0.742663163661} Si42 68 0.0 1
8 {} {0.833923301077 0.176992106788 0.0410449014703} O15 69 0.0 1
1 {} {0.43283170556 0.173443125431 0.101213839032} H13 70 0.0 1
8 {} {0.583839480288 0.178364884928 0.714686718559} O16 71 0.0 1
1 {} {0.683233329934 0.17493397567 0.654670545022} H14 72 0.0 1
7 {} {0.453099937753 0.683967111118 0.64187845971} N 73 0.0 1
1 {} {0.446188249572 0.726157106053 0.646354213436} H16 74 0.0 1
9 {} {0.799618991186 0.67485570686 0.721182225815} F4 75 0.0 1
9 {} {0.362387120875 0.679081092261 0.392252590643} F5 76 0.0 1
9 {} {0.558735237839 0.680393192781 0.879203542858} F3 77 0.0 1
9 {} {0.12450294315 0.668353027217 0.551733788738} F1 78 0.0 1
9 {} {0.446257545072 0.784287038332 0.648547834877} F2 79 0.0 1
9 {} {0.574668911727 0.76507587354 0.518277267595} 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