iterations/neb0_image08_iter23.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849333421751 0.307816762072 0.06259519164} Si1 1 0.0 1
14 {} {0.849909267323 0.385271102247 0.444464879212} Si2 2 0.0 1
14 {} {0.0992540718149 0.307536270446 0.192542628954} Si3 3 0.0 1
14 {} {0.09928754747 0.383573154956 0.317501214467} Si4 4 0.0 1
14 {} {0.859571186904 0.542679031302 0.438491314239} Si5 5 0.0 1
14 {} {0.102998626196 0.537722133771 0.30551664399} Si6 6 0.0 1
14 {} {0.847267434976 0.459045632856 0.0664650479395} Si7 7 0.0 1
14 {} {0.845657064142 0.229871761154 0.442230792905} Si8 8 0.0 1
14 {} {0.0993090148756 0.458679050704 0.192283510181} Si9 9 0.0 1
14 {} {0.0953959815736 0.229108647468 0.313678634164} Si10 10 0.0 1
8 {} {0.351232896293 0.595233850817 0.517766991519} O1 11 0.0 1
14 {} {0.34801778825 0.662398060173 0.51749467882} Si11 12 0.0 1
8 {} {0.112846954371 0.589404306015 0.209322773484} O2 13 0.0 1
1 {} {0.0131077612872 0.594082221372 0.149769672476} H1 14 0.0 1
8 {} {0.334604410715 0.178040512168 0.540462843565} O3 15 0.0 1
1 {} {0.933525992367 0.175237607232 0.601119159176} H2 16 0.0 1
8 {} {0.0842969682547 0.177364704068 0.215947003634} O4 17 0.0 1
1 {} {0.183315451645 0.173847603202 0.15582794937} H3 18 0.0 1
14 {} {0.84984021602 0.30811629311 0.564987470317} Si12 19 0.0 1
14 {} {0.849358537934 0.38454284085 0.939140580537} Si13 20 0.0 1
14 {} {0.0995349003707 0.30931548333 0.694516678601} Si14 21 0.0 1
14 {} {0.100372605744 0.38776298321 0.812972783546} Si15 22 0.0 1
14 {} {0.851143478653 0.537282985895 0.950438886328} Si16 23 0.0 1
14 {} {0.10244374635 0.542791068932 0.822112087248} Si17 24 0.0 1
14 {} {0.850940559988 0.464369540266 0.560240012584} Si18 25 0.0 1
14 {} {0.845661294218 0.229126572119 0.94259773747} Si19 26 0.0 1
14 {} {0.100638972677 0.465784467672 0.690335873387} Si20 27 0.0 1
14 {} {0.0958167066061 0.230279209622 0.81488848794} Si21 28 0.0 1
8 {} {0.363292229635 0.589295839416 0.0464646723672} O5 29 0.0 1
1 {} {0.263258779562 0.593941575749 0.106549530307} H4 30 0.0 1
8 {} {0.113203496151 0.603349107517 0.77920906011} O6 31 0.0 1
1 {} {0.0922461415165 0.625626924718 0.707037756578} H5 32 0.0 1
8 {} {0.334550858052 0.17761721107 0.0410622190146} O7 33 0.0 1
1 {} {0.933592104718 0.174020273049 0.101063539477} H6 34 0.0 1
8 {} {0.0847074775966 0.179683599115 0.713990891149} O8 35 0.0 1
1 {} {0.184246046332 0.175902254945 0.654227203546} H7 36 0.0 1
14 {} {0.349337765493 0.307831210992 0.0627293296357} Si22 37 0.0 1
14 {} {0.349885918017 0.384792668778 0.443431388807} Si23 38 0.0 1
14 {} {0.599387236962 0.30804106863 0.192497676162} Si24 39 0.0 1
14 {} {0.600474866266 0.384043175503 0.317969523435} Si25 40 0.0 1
14 {} {0.351781873367 0.541472884639 0.435034704567} Si26 41 0.0 1
14 {} {0.607226508586 0.540825324994 0.311075836812} Si27 42 0.0 1
14 {} {0.353514139399 0.458946929939 0.068506225576} Si28 43 0.0 1
14 {} {0.345324905474 0.229542635668 0.442064321429} Si29 44 0.0 1
14 {} {0.601962015347 0.460770441662 0.198708161075} Si30 45 0.0 1
14 {} {0.595588302648 0.229549325607 0.313919265729} Si31 46 0.0 1
8 {} {0.867460067528 0.591787706092 0.536545195684} O9 47 0.0 1
1 {} {0.950073909633 0.621410930797 0.530227644096} H8 48 0.0 1
8 {} {0.61509937012 0.591250852621 0.211243540009} O10 49 0.0 1
1 {} {0.515019347663 0.595033966088 0.151171971998} H9 50 0.0 1
8 {} {0.83436960822 0.178473135657 0.540884219372} O11 51 0.0 1
1 {} {0.433617561002 0.174700510724 0.600741951132} H10 52 0.0 1
8 {} {0.58476214355 0.177889773213 0.215920354059} O12 53 0.0 1
1 {} {0.683709642446 0.174291877433 0.155753304991} H11 54 0.0 1
14 {} {0.348881247488 0.307802779467 0.564771373835} Si32 55 0.0 1
14 {} {0.35101657422 0.384686884035 0.939796192594} Si33 56 0.0 1
14 {} {0.59926749575 0.308564990849 0.693497523772} Si34 57 0.0 1
14 {} {0.600089351165 0.386658948736 0.812133429886} Si35 58 0.0 1
14 {} {0.352986273683 0.537059686466 0.952573097754} Si36 59 0.0 1
14 {} {0.600670301716 0.540605014709 0.821296389059} Si37 60 0.0 1
14 {} {0.351410504846 0.463565004414 0.561237084104} Si38 61 0.0 1
14 {} {0.345801166696 0.229135242203 0.942742203627} Si39 62 0.0 1
14 {} {0.60138479206 0.464852191901 0.691173897635} Si40 63 0.0 1
14 {} {0.595639999506 0.229873474395 0.814645665621} Si41 64 0.0 1
8 {} {0.861714441534 0.589938507742 0.0435462636194} O13 65 0.0 1
1 {} {0.763462049318 0.594158367611 0.105055068601} H12 66 0.0 1
8 {} {0.595677066904 0.595819720919 0.743171468595} O14 67 0.0 1
14 {} {0.597407575441 0.661256254586 0.745222450816} Si42 68 0.0 1
8 {} {0.834598738753 0.177610647087 0.040924432496} O15 69 0.0 1
1 {} {0.433572934543 0.174144235447 0.10119391725} H13 70 0.0 1
8 {} {0.584477706327 0.17904490241 0.714395975676} O16 71 0.0 1
1 {} {0.683825138165 0.175560678788 0.654371002963} H14 72 0.0 1
7 {} {0.442931473811 0.687399790678 0.650498828179} N 73 0.0 1
1 {} {0.441944963635 0.750634781589 0.64907661841} H16 74 0.0 1
9 {} {0.794484012928 0.679714514187 0.720172092526} F4 75 0.0 1
9 {} {0.271611282481 0.679352074372 0.384119142217} F5 76 0.0 1
9 {} {0.544051373867 0.680444698175 0.880782063986} F3 77 0.0 1
9 {} {0.13459341745 0.664989205514 0.581329174842} F1 78 0.0 1
9 {} {0.435127337976 0.789422055473 0.661382793918} F2 79 0.0 1
9 {} {0.567040299247 0.675764584827 0.471402194024} 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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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
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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