iterations/neb0_image01_iter7.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847790989097 0.306652380081 0.0634490026523} Si1 1 0.0 1
14 {} {0.848080083668 0.385024640498 0.444657142063} Si2 2 0.0 1
14 {} {0.0976018587867 0.306683402377 0.19322680211} Si3 3 0.0 1
14 {} {0.0980262524153 0.382898558286 0.318112674136} Si4 4 0.0 1
14 {} {0.853662582973 0.540610717696 0.434637584913} Si5 5 0.0 1
14 {} {0.103340678561 0.537072312713 0.308583976028} Si6 6 0.0 1
14 {} {0.849175073149 0.457871716556 0.0651964205158} Si7 7 0.0 1
14 {} {0.844104771647 0.228828528492 0.441966239629} Si8 8 0.0 1
14 {} {0.0990150047028 0.458106885135 0.193077686863} Si9 9 0.0 1
14 {} {0.094167667532 0.228204938265 0.314295534184} Si10 10 0.0 1
8 {} {0.361297664586 0.592965526104 0.518700617558} O1 11 0.0 1
14 {} {0.349793563473 0.657060073336 0.520776164088} Si11 12 0.0 1
8 {} {0.111638539335 0.589513258874 0.212835479385} O2 13 0.0 1
1 {} {0.0117522896559 0.593089277829 0.1526045599} H1 14 0.0 1
8 {} {0.333238791278 0.177602469319 0.541634227351} O3 15 0.0 1
1 {} {0.932555673683 0.174519220202 0.602060466074} H2 16 0.0 1
8 {} {0.0831328632321 0.176549464736 0.216057753499} O4 17 0.0 1
1 {} {0.182120785076 0.173065802064 0.155879753949} H3 18 0.0 1
14 {} {0.847588026839 0.307305796698 0.564189603177} Si12 19 0.0 1
14 {} {0.849087642388 0.383007736051 0.938932879696} Si13 20 0.0 1
14 {} {0.0976669491792 0.307366820214 0.693092091478} Si14 21 0.0 1
14 {} {0.0988843394867 0.385285250453 0.812043612475} Si15 22 0.0 1
14 {} {0.849835998268 0.536543911032 0.94918018393} Si16 23 0.0 1
14 {} {0.0979181074489 0.540285062552 0.822565038142} Si17 24 0.0 1
14 {} {0.849701327129 0.463867527914 0.562941880323} Si18 25 0.0 1
14 {} {0.844096906596 0.228089468879 0.942797815932} Si19 26 0.0 1
14 {} {0.0987428879785 0.463956246001 0.692919999844} Si20 27 0.0 1
14 {} {0.094079077046 0.228848868217 0.815075964362} Si21 28 0.0 1
8 {} {0.360501493065 0.588605535809 0.0459970740156} O5 29 0.0 1
1 {} {0.261094450442 0.593146547862 0.106199708785} H4 30 0.0 1
8 {} {0.111067149512 0.595279587589 0.743638242925} O6 31 0.0 1
1 {} {0.0167474445125 0.622617656598 0.737965641692} H5 32 0.0 1
8 {} {0.333079368729 0.176417031059 0.0411190559763} O7 33 0.0 1
1 {} {0.93219647757 0.173136091588 0.101494155768} H6 34 0.0 1
8 {} {0.0833019623891 0.177848786102 0.714993597061} O8 35 0.0 1
1 {} {0.182632951497 0.174518007286 0.654890353389} H7 36 0.0 1
14 {} {0.347523955314 0.306606057074 0.0634678549119} Si22 37 0.0 1
14 {} {0.348429211594 0.384765023048 0.444331890561} Si23 38 0.0 1
14 {} {0.597679124319 0.306533041096 0.19297173775} Si24 39 0.0 1
14 {} {0.598463529185 0.38275264756 0.317731985539} Si25 40 0.0 1
14 {} {0.355360646885 0.538775386634 0.433057328371} Si26 41 0.0 1
14 {} {0.605304566675 0.536902734381 0.307279144572} Si27 42 0.0 1
14 {} {0.348582622569 0.457782036546 0.0655806048341} Si28 43 0.0 1
14 {} {0.34431130228 0.22873443693 0.441935298214} Si29 44 0.0 1
14 {} {0.599450629512 0.457893957074 0.192464269029} Si30 45 0.0 1
14 {} {0.594234447598 0.228033744376 0.313989623264} Si31 46 0.0 1
8 {} {0.842392996479 0.595764357415 0.516739336136} O9 47 0.0 1
1 {} {0.939491145693 0.62085585991 0.51906240502} H8 48 0.0 1
8 {} {0.613963696184 0.588625542032 0.209870475785} O10 49 0.0 1
1 {} {0.512436233144 0.59279099994 0.151132013359} H9 50 0.0 1
8 {} {0.833268408597 0.177770802612 0.541865026396} O11 51 0.0 1
1 {} {0.432414703068 0.174347485543 0.601887027091} H10 52 0.0 1
8 {} {0.583333275101 0.176341960687 0.215856740911} O12 53 0.0 1
1 {} {0.682208080187 0.172945866967 0.155532996978} H11 54 0.0 1
14 {} {0.3477758655 0.307172092823 0.564256142516} Si32 55 0.0 1
14 {} {0.348399197941 0.382970947415 0.939085613771} Si33 56 0.0 1
14 {} {0.59771517978 0.30736806013 0.693250969946} Si34 57 0.0 1
14 {} {0.598784512956 0.385164598435 0.812628555389} Si35 58 0.0 1
14 {} {0.347442890019 0.536467428621 0.950017652153} Si36 59 0.0 1
14 {} {0.597120861077 0.53887126816 0.824394883389} Si37 60 0.0 1
14 {} {0.34918695587 0.463205195693 0.56366859189} Si38 61 0.0 1
14 {} {0.343955389584 0.228056315613 0.942852895165} Si39 62 0.0 1
14 {} {0.599586336196 0.463534681143 0.692575459519} Si40 63 0.0 1
14 {} {0.594022496157 0.228853822097 0.815185040202} Si41 64 0.0 1
8 {} {0.862015260266 0.589086688052 0.044358836966} O13 65 0.0 1
1 {} {0.762060363357 0.593037783144 0.104740947943} H12 66 0.0 1
8 {} {0.591444208383 0.594083240443 0.742764842748} O14 67 0.0 1
14 {} {0.603870826898 0.658199905096 0.740600110584} Si42 68 0.0 1
8 {} {0.833353335266 0.176460981027 0.0411128891886} O15 69 0.0 1
1 {} {0.432122994012 0.17297965814 0.101278857333} H13 70 0.0 1
8 {} {0.583220147119 0.177886570098 0.715037035311} O16 71 0.0 1
1 {} {0.682546049431 0.174611449292 0.654894364015} H14 72 0.0 1
7 {} {0.470720910439 0.685692260535 0.633268320996} N 73 0.0 1
1 {} {0.45859503627 0.726702953186 0.640587418016} H16 74 0.0 1
9 {} {0.807803971589 0.67210028298 0.721116299652} F4 75 0.0 1
9 {} {0.390160909124 0.680447540253 0.386169687076} F5 76 0.0 1
9 {} {0.561946349428 0.681024792801 0.874863065824} F3 77 0.0 1
9 {} {0.145565163223 0.67043491532 0.537502026803} F1 78 0.0 1
9 {} {0.421705981525 0.793084059888 0.66774133488} F2 79 0.0 1
9 {} {0.577355216372 0.796269775306 0.567754744679} 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
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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