iterations/neb0_image03_iter53.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 {} {0.848399234916 0.307113156126 0.0630374356775} Si1 1 0.0 1
14 {} {0.848908147355 0.385191795101 0.444815202321} Si2 2 0.0 1
14 {} {0.0983751595012 0.307028515374 0.192974914593} Si3 3 0.0 1
14 {} {0.0986725340328 0.38322929138 0.317911121277} Si4 4 0.0 1
14 {} {0.855811243787 0.541095387763 0.436529013474} Si5 5 0.0 1
14 {} {0.103515578018 0.537556832473 0.307708327522} Si6 6 0.0 1
14 {} {0.850079338904 0.458813194855 0.0647048765001} Si7 7 0.0 1
14 {} {0.845079742831 0.229341588959 0.442141458565} Si8 8 0.0 1
14 {} {0.09969384942 0.458534925227 0.193194214812} Si9 9 0.0 1
14 {} {0.0949530074721 0.228581613361 0.313970344832} Si10 10 0.0 1
8 {} {0.355012104174 0.592790381533 0.522023180858} O1 11 0.0 1
14 {} {0.33273973403 0.657111966207 0.528868195998} Si11 12 0.0 1
8 {} {0.111432087938 0.589734956719 0.211733373281} O2 13 0.0 1
1 {} {0.0116765489802 0.593328290612 0.151266581972} H1 14 0.0 1
8 {} {0.334087955241 0.177876594629 0.541111856871} O3 15 0.0 1
1 {} {0.933160509827 0.174781977421 0.601542826574} H2 16 0.0 1
8 {} {0.0837689700233 0.17687311364 0.215997328515} O4 17 0.0 1
1 {} {0.182766528044 0.173362037652 0.155840710034} H3 18 0.0 1
14 {} {0.848813956914 0.307683915024 0.564589344532} Si12 19 0.0 1
14 {} {0.849190809116 0.383720257619 0.939088693996} Si13 20 0.0 1
14 {} {0.0989028747546 0.308229443682 0.693807127431} Si14 21 0.0 1
14 {} {0.0995215653273 0.386519037518 0.812314631326} Si15 22 0.0 1
14 {} {0.850162466923 0.537645785753 0.948605878135} Si16 23 0.0 1
14 {} {0.101317667313 0.541636586939 0.823915513989} Si17 24 0.0 1
14 {} {0.850182234779 0.464045571875 0.562663835326} Si18 25 0.0 1
14 {} {0.84504807208 0.22851568451 0.942659090814} Si19 26 0.0 1
14 {} {0.099169323158 0.465443272749 0.693370225812} Si20 27 0.0 1
14 {} {0.0951558773075 0.229394635457 0.814879902583} Si21 28 0.0 1
8 {} {0.36272092914 0.588742279506 0.0468796720826} O5 29 0.0 1
1 {} {0.262475461309 0.593690771591 0.106158384211} H4 30 0.0 1
8 {} {0.128249779857 0.599093444465 0.75332898376} O6 31 0.0 1
1 {} {0.0307590930191 0.622356175648 0.734412776356} H5 32 0.0 1
8 {} {0.333902392447 0.176912399851 0.041059066752} O7 33 0.0 1
1 {} {0.932962406464 0.173462104385 0.101195034145} H6 34 0.0 1
8 {} {0.0841126311937 0.178542345856 0.714523637725} O8 35 0.0 1
1 {} {0.183505451937 0.175026568673 0.654525626347} H7 36 0.0 1
14 {} {0.348353286762 0.307075697081 0.0630505077686} Si22 37 0.0 1
14 {} {0.348770802002 0.385392825355 0.444718686804} Si23 38 0.0 1
14 {} {0.59834212036 0.307075176085 0.192910749234} Si24 39 0.0 1
14 {} {0.598993846815 0.383305901391 0.317875490841} Si25 40 0.0 1
14 {} {0.354388103948 0.540056003423 0.433998747474} Si26 41 0.0 1
14 {} {0.606297376421 0.538401816961 0.308678198656} Si27 42 0.0 1
14 {} {0.350320976328 0.458291430725 0.066509296859} Si28 43 0.0 1
14 {} {0.345042895642 0.229182780022 0.442011886318} Si29 44 0.0 1
14 {} {0.60109321769 0.459002963259 0.194022734029} Si30 45 0.0 1
14 {} {0.595073912853 0.228677311507 0.31400146334} Si31 46 0.0 1
8 {} {0.853478739121 0.593794149202 0.526607497485} O9 47 0.0 1
1 {} {0.94129759658 0.621905258147 0.520020095466} H8 48 0.0 1
8 {} {0.614305210456 0.59006890158 0.211589255875} O10 49 0.0 1
1 {} {0.513167421809 0.593884854266 0.152245386532} H9 50 0.0 1
8 {} {0.833904041353 0.178095565875 0.54138241271} O11 51 0.0 1
1 {} {0.43324961739 0.174476966 0.601297467317} H10 52 0.0 1
8 {} {0.584074883544 0.177012990689 0.215934643153} O12 53 0.0 1
1 {} {0.683020668255 0.173524603955 0.155725392687} H11 54 0.0 1
14 {} {0.348616965483 0.307699550322 0.564237003078} Si32 55 0.0 1
14 {} {0.349411744867 0.383702178198 0.939509658411} Si33 56 0.0 1
14 {} {0.598565211151 0.307930740683 0.69353465083} Si34 57 0.0 1
14 {} {0.599088735886 0.385879614527 0.812219291528} Si35 58 0.0 1
14 {} {0.348911869911 0.536614178639 0.951431375991} Si36 59 0.0 1
14 {} {0.597151582228 0.539510414346 0.824191998846} Si37 60 0.0 1
14 {} {0.349032501627 0.464038391014 0.562994495994} Si38 61 0.0 1
14 {} {0.345098279642 0.22848239255 0.942729482942} Si39 62 0.0 1
14 {} {0.599533135163 0.464244622508 0.692319989246} Si40 63 0.0 1
14 {} {0.595052357292 0.229277396576 0.814790737531} Si41 64 0.0 1
8 {} {0.861677728438 0.589683202137 0.044768881653} O13 65 0.0 1
1 {} {0.761814440267 0.594124814585 0.104989456569} H12 66 0.0 1
8 {} {0.594690851861 0.594241957951 0.74355483335} O14 67 0.0 1
14 {} {0.596894840366 0.658884930718 0.74316761337} Si42 68 0.0 1
8 {} {0.834001074834 0.176947046534 0.0409817628994} O15 69 0.0 1
1 {} {0.432890359983 0.173455379953 0.101243422782} H13 70 0.0 1
8 {} {0.584004064223 0.178325226539 0.714749236625} O16 71 0.0 1
1 {} {0.683316734144 0.174927357175 0.654648292685} H14 72 0.0 1
7 {} {0.451890281225 0.683775350482 0.642493232178} N 73 0.0 1
1 {} {0.440960934714 0.726582682166 0.649820369077} H16 74 0.0 1
9 {} {0.797747928779 0.675005620113 0.719947651479} F4 75 0.0 1
9 {} {0.362582872521 0.679922588262 0.393217544343} F5 76 0.0 1
9 {} {0.560173692852 0.67998126477 0.879867823135} F3 77 0.0 1
9 {} {0.125813815651 0.66813596338 0.54830249579} F1 78 0.0 1
9 {} {0.450913134611 0.78446005683 0.64374943551} F2 79 0.0 1
9 {} {0.578747489832 0.766370295499 0.514862335941} 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