iterations/neb0_image01_iter23.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 {} {0.847826592101 0.306659381492 0.0633871693898} Si1 1 0.0 1
14 {} {0.848062352952 0.385015672438 0.444786056179} Si2 2 0.0 1
14 {} {0.0976845996474 0.306689838247 0.193237407464} Si3 3 0.0 1
14 {} {0.097973970223 0.382916213609 0.318053438052} Si4 4 0.0 1
14 {} {0.853617502938 0.540755839512 0.434924578922} Si5 5 0.0 1
14 {} {0.10330580794 0.537106596003 0.308618851854} Si6 6 0.0 1
14 {} {0.849151474616 0.457927895422 0.0650546141633} Si7 7 0.0 1
14 {} {0.844215201404 0.228847332508 0.44199546572} Si8 8 0.0 1
14 {} {0.0990971662384 0.458122559919 0.193095352986} Si9 9 0.0 1
14 {} {0.0942610832981 0.22819879695 0.314221693681} Si10 10 0.0 1
8 {} {0.364839291574 0.593658830747 0.517895010157} O1 11 0.0 1
14 {} {0.345397292686 0.657518851086 0.520888557376} Si11 12 0.0 1
8 {} {0.111416015985 0.58950981769 0.212915306104} O2 13 0.0 1
1 {} {0.0117886876632 0.593077517189 0.152592504417} H1 14 0.0 1
8 {} {0.3333700723 0.177632059537 0.541581866049} O3 15 0.0 1
1 {} {0.932592418618 0.174526483793 0.601989867609} H2 16 0.0 1
8 {} {0.0831797490302 0.176555170552 0.21603716862} O4 17 0.0 1
1 {} {0.182182972628 0.173094728649 0.15587853306} H3 18 0.0 1
14 {} {0.847702074526 0.307315163099 0.564207649902} Si12 19 0.0 1
14 {} {0.849050132897 0.383035422182 0.939016311421} Si13 20 0.0 1
14 {} {0.0977852193545 0.307383858629 0.693167515225} Si14 21 0.0 1
14 {} {0.09891822355 0.385263420524 0.811930713506} Si15 22 0.0 1
14 {} {0.848930055342 0.536693718569 0.949113583454} Si16 23 0.0 1
14 {} {0.0979078644753 0.540867759977 0.822485188398} Si17 24 0.0 1
14 {} {0.849711928282 0.463850053772 0.562860693094} Si18 25 0.0 1
14 {} {0.844157723525 0.228094210208 0.942764897821} Si19 26 0.0 1
14 {} {0.0986178798156 0.463916633073 0.693188347765} Si20 27 0.0 1
14 {} {0.094165057996 0.228873792458 0.814966053128} Si21 28 0.0 1
8 {} {0.36076853506 0.588550092556 0.0460245516355} O5 29 0.0 1
1 {} {0.261273022745 0.593124651639 0.106008198573} H4 30 0.0 1
8 {} {0.112531647409 0.596196769586 0.742360921677} O6 31 0.0 1
1 {} {0.0166381005726 0.621613735789 0.739608080526} H5 32 0.0 1
8 {} {0.333145669308 0.176433484175 0.0410998727836} O7 33 0.0 1
1 {} {0.932272887605 0.173155170961 0.101417557672} H6 34 0.0 1
8 {} {0.0833870843414 0.177868021884 0.715001282532} O8 35 0.0 1
1 {} {0.182682217299 0.17453858983 0.65489423425} H7 36 0.0 1
14 {} {0.347610729003 0.306615708172 0.0634078664482} Si22 37 0.0 1
14 {} {0.348383391779 0.384789073246 0.444432709176} Si23 38 0.0 1
14 {} {0.597690423373 0.306555496075 0.193024326352} Si24 39 0.0 1
14 {} {0.598479873264 0.382765397965 0.317707585181} Si25 40 0.0 1
14 {} {0.355503740433 0.539403063178 0.433652250123} Si26 41 0.0 1
14 {} {0.605315064863 0.536863941421 0.307146555051} Si27 42 0.0 1
14 {} {0.348769098129 0.457851686741 0.0655362477205} Si28 43 0.0 1
14 {} {0.344374237495 0.228750164051 0.441949974515} Si29 44 0.0 1
14 {} {0.599516354969 0.457901079598 0.192563560224} Si30 45 0.0 1
14 {} {0.594311880138 0.228071284744 0.313993028064} Si31 46 0.0 1
8 {} {0.842610785671 0.595783643533 0.517166929444} O9 47 0.0 1
1 {} {0.939873378518 0.620790951148 0.518597783916} H8 48 0.0 1
8 {} {0.613517602707 0.588765399295 0.210398592385} O10 49 0.0 1
1 {} {0.512517376396 0.592815801049 0.151240557179} H9 50 0.0 1
8 {} {0.833342603821 0.177787411659 0.541794300107} O11 51 0.0 1
1 {} {0.432527503531 0.174361519837 0.601825465461} H10 52 0.0 1
8 {} {0.583373798546 0.176394213119 0.215895588323} O12 53 0.0 1
1 {} {0.682273460871 0.172987616036 0.155616706044} H11 54 0.0 1
14 {} {0.347817472716 0.30718902714 0.564229945312} Si32 55 0.0 1
14 {} {0.348450499115 0.383021885222 0.939268192568} Si33 56 0.0 1
14 {} {0.597809428228 0.307387051576 0.693297247573} Si34 57 0.0 1
14 {} {0.598743736731 0.385192094548 0.812537956476} Si35 58 0.0 1
14 {} {0.347479415795 0.536515981196 0.950010853187} Si36 59 0.0 1
14 {} {0.596721225103 0.539277536704 0.824165912636} Si37 60 0.0 1
14 {} {0.349189851186 0.463274265848 0.563762712714} Si38 61 0.0 1
14 {} {0.343998599112 0.228049611 0.942843669119} Si39 62 0.0 1
14 {} {0.599635436865 0.463627959545 0.692746770571} Si40 63 0.0 1
14 {} {0.594090612343 0.228858403874 0.81510785892} Si41 64 0.0 1
8 {} {0.862086495977 0.58908510009 0.0443802412643} O13 65 0.0 1
1 {} {0.762138010686 0.593102420973 0.104570037217} H12 66 0.0 1
8 {} {0.591027146137 0.594196161151 0.742639391984} O14 67 0.0 1
14 {} {0.604762529496 0.658187420432 0.741168976094} Si42 68 0.0 1
8 {} {0.833396174936 0.176500665549 0.0410873662407} O15 69 0.0 1
1 {} {0.432167629141 0.173006033773 0.101270614042} H13 70 0.0 1
8 {} {0.583306069707 0.177890586399 0.715045269525} O16 71 0.0 1
1 {} {0.682624225709 0.174618570312 0.654920294071} H14 72 0.0 1
7 {} {0.470884621292 0.683985331937 0.632923599315} N 73 0.0 1
1 {} {0.458108400037 0.724926586211 0.640082164714} H16 74 0.0 1
9 {} {0.808119208481 0.672218165437 0.721242051438} F4 75 0.0 1
9 {} {0.392062668664 0.679829726083 0.387519882218} F5 76 0.0 1
9 {} {0.56168222627 0.681102779844 0.875030470542} F3 77 0.0 1
9 {} {0.139950759647 0.670732167663 0.538080125152} F1 78 0.0 1
9 {} {0.42104140102 0.793387634877 0.668057641388} F2 79 0.0 1
9 {} {0.579149938772 0.795429554589 0.565042953735} 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