iterations/neb0_image03_iter30.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 {} {0.848349281372 0.307125177777 0.0629943665915} Si1 1 0.0 1
14 {} {0.848718415088 0.385136442729 0.444560301358} Si2 2 0.0 1
14 {} {0.0982925037156 0.307012201142 0.192921295092} Si3 3 0.0 1
14 {} {0.0984868134012 0.383134069741 0.317908233535} Si4 4 0.0 1
14 {} {0.855854089389 0.541395775122 0.436485020262} Si5 5 0.0 1
14 {} {0.103744095722 0.537426072476 0.307592118583} Si6 6 0.0 1
14 {} {0.848628367775 0.458316372079 0.0656033886392} Si7 7 0.0 1
14 {} {0.844900030577 0.229308304571 0.442126353251} Si8 8 0.0 1
14 {} {0.099410796502 0.458308956379 0.192804429501} Si9 9 0.0 1
14 {} {0.0947765639263 0.228573473455 0.313978526799} Si10 10 0.0 1
8 {} {0.358154580389 0.593928666724 0.519572779524} O1 11 0.0 1
14 {} {0.332477925741 0.657771360574 0.528490613031} Si11 12 0.0 1
8 {} {0.11187056975 0.589560147283 0.211415640649} O2 13 0.0 1
1 {} {0.0120574304145 0.593546391512 0.151143554994} H1 14 0.0 1
8 {} {0.333875230956 0.177821750202 0.541184546928} O3 15 0.0 1
1 {} {0.93306207917 0.174755171267 0.601618179417} H2 16 0.0 1
8 {} {0.0836110244334 0.176913312513 0.215923197765} O4 17 0.0 1
1 {} {0.182703244122 0.173342364861 0.155849533457} H3 18 0.0 1
14 {} {0.848740638272 0.307675130499 0.564551372724} Si12 19 0.0 1
14 {} {0.849092754085 0.383631930117 0.938969167332} Si13 20 0.0 1
14 {} {0.0986350262108 0.308103604324 0.693798906268} Si14 21 0.0 1
14 {} {0.0994488810809 0.386192233624 0.812571921462} Si15 22 0.0 1
14 {} {0.848717848792 0.537135264703 0.949221096094} Si16 23 0.0 1
14 {} {0.0990482130096 0.541688278556 0.823101518811} Si17 24 0.0 1
14 {} {0.850095976111 0.464023819321 0.561853239251} Si18 25 0.0 1
14 {} {0.844954748403 0.228514896467 0.942652959362} Si19 26 0.0 1
14 {} {0.0991043699116 0.464939612474 0.692773653681} Si20 27 0.0 1
14 {} {0.0949852181695 0.229406134102 0.814898172616} Si21 28 0.0 1
8 {} {0.362288203453 0.588759117818 0.0465659860148} O5 29 0.0 1
1 {} {0.262155896378 0.593591562618 0.106200785919} H4 30 0.0 1
8 {} {0.12738377896 0.598645418998 0.753972614564} O6 31 0.0 1
1 {} {0.0350309898052 0.623958322849 0.730430999642} H5 32 0.0 1
8 {} {0.333716676805 0.176956331602 0.0411334786105} O7 33 0.0 1
1 {} {0.932877516451 0.173448132682 0.101245909599} H6 34 0.0 1
8 {} {0.083912688188 0.178602634801 0.71449002852} O8 35 0.0 1
1 {} {0.183392839517 0.175026822534 0.654589108877} H7 36 0.0 1
14 {} {0.348338013613 0.307102215686 0.0630470684077} Si22 37 0.0 1
14 {} {0.349043506906 0.384890052406 0.444063518694} Si23 38 0.0 1
14 {} {0.598377275366 0.307139330271 0.192856991311} Si24 39 0.0 1
14 {} {0.599229459988 0.383192772978 0.31790222033} Si25 40 0.0 1
14 {} {0.354401083181 0.540622774788 0.434904514585} Si26 41 0.0 1
14 {} {0.605717264179 0.538547921291 0.30903623793} Si27 42 0.0 1
14 {} {0.350697455767 0.458277500678 0.0666268857738} Si28 43 0.0 1
14 {} {0.344882039049 0.22906818865 0.441981495352} Si29 44 0.0 1
14 {} {0.600511606874 0.458936733959 0.194854730677} Si30 45 0.0 1
14 {} {0.594929529206 0.228695322511 0.313951288856} Si31 46 0.0 1
8 {} {0.852811443601 0.594319903771 0.525767891862} O9 47 0.0 1
1 {} {0.944283859836 0.621460874999 0.522466209304} H8 48 0.0 1
8 {} {0.614337756541 0.589801342989 0.210839586746} O10 49 0.0 1
1 {} {0.51342751658 0.593889076835 0.151333401724} H9 50 0.0 1
8 {} {0.833752077978 0.178117470527 0.54149297652} O11 51 0.0 1
1 {} {0.433070226808 0.174431115408 0.60136338899} H10 52 0.0 1
8 {} {0.58390982237 0.1770528941 0.215848680821} O12 53 0.0 1
1 {} {0.682917274005 0.173476519604 0.155696562564} H11 54 0.0 1
14 {} {0.348391724351 0.307440104446 0.564463219341} Si32 55 0.0 1
14 {} {0.34955153825 0.383717112105 0.939450321199} Si33 56 0.0 1
14 {} {0.598537246796 0.307873395494 0.693434071371} Si34 57 0.0 1
14 {} {0.599264196987 0.385852466339 0.812278691824} Si35 58 0.0 1
14 {} {0.348804659229 0.536757868242 0.950670061145} Si36 59 0.0 1
14 {} {0.597226346898 0.540253768312 0.822625307417} Si37 60 0.0 1
14 {} {0.349708639632 0.4637098976 0.562594840434} Si38 61 0.0 1
14 {} {0.344891156201 0.228497229372 0.942766056293} Si39 62 0.0 1
14 {} {0.600128991582 0.464346176419 0.692428240286} Si40 63 0.0 1
14 {} {0.594870548703 0.22925647969 0.814899795913} Si41 64 0.0 1
8 {} {0.862056656257 0.58940815172 0.0445424128092} O13 65 0.0 1
1 {} {0.762417000911 0.593858027291 0.104891178645} H12 66 0.0 1
8 {} {0.59402448527 0.59492520895 0.742610587081} O14 67 0.0 1
14 {} {0.598881793801 0.659634826626 0.742586138779} Si42 68 0.0 1
8 {} {0.833867446759 0.176994123543 0.0410733350088} O15 69 0.0 1
1 {} {0.432809049619 0.173421931011 0.101223451906} H13 70 0.0 1
8 {} {0.583769863696 0.178373639105 0.714688214179} O16 71 0.0 1
1 {} {0.683193103304 0.174932459541 0.654673683085} H14 72 0.0 1
7 {} {0.454102231492 0.683445895704 0.641152734356} N 73 0.0 1
1 {} {0.449407380829 0.726727774615 0.644126230132} H16 74 0.0 1
9 {} {0.801436775808 0.674720646365 0.721336365879} F4 75 0.0 1
9 {} {0.362877683531 0.678938349536 0.390991231339} F5 76 0.0 1
9 {} {0.557374253074 0.680530163777 0.878790062761} F3 77 0.0 1
9 {} {0.126318723798 0.668338366864 0.553084939611} F1 78 0.0 1
9 {} {0.442597366163 0.785700918756 0.65194953381} F2 79 0.0 1
9 {} {0.572341295395 0.76408206709 0.521693981454} 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
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end