iterations/neb0_image02_iter56.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848282965848 0.306973430874 0.0632111129051} Si1 1 0.0 1
14 {} {0.84852766917 0.385200592855 0.444843197509} Si2 2 0.0 1
14 {} {0.0981614534963 0.306912445305 0.193112731293} Si3 3 0.0 1
14 {} {0.0983105173044 0.383193113035 0.317981380276} Si4 4 0.0 1
14 {} {0.854769850776 0.540894771779 0.435724577788} Si5 5 0.0 1
14 {} {0.102861843291 0.537252877273 0.307966148267} Si6 6 0.0 1
14 {} {0.850433778706 0.458553349617 0.0647146875439} Si7 7 0.0 1
14 {} {0.844763728298 0.229134732286 0.44206133349} Si8 8 0.0 1
14 {} {0.0993358923851 0.45838703683 0.193020643393} Si9 9 0.0 1
14 {} {0.0946915697364 0.228407216927 0.314182902161} Si10 10 0.0 1
8 {} {0.356639541522 0.592242859879 0.519878236977} O1 11 0.0 1
14 {} {0.336995935862 0.656148543452 0.52542424969} Si11 12 0.0 1
8 {} {0.111402977028 0.589715948428 0.212441783964} O2 13 0.0 1
1 {} {0.0116801091199 0.593187327537 0.152033023552} H1 14 0.0 1
8 {} {0.333925886739 0.177781408117 0.541304645438} O3 15 0.0 1
1 {} {0.933044687962 0.174695705154 0.601745675025} H2 16 0.0 1
8 {} {0.0836763062823 0.176726523972 0.216027564721} O4 17 0.0 1
1 {} {0.182649329931 0.173288757715 0.155814578945} H3 18 0.0 1
14 {} {0.848546001768 0.307560484081 0.564514525732} Si12 19 0.0 1
14 {} {0.849240703013 0.383552978224 0.939043685922} Si13 20 0.0 1
14 {} {0.0986657626592 0.307931915542 0.693516236054} Si14 21 0.0 1
14 {} {0.0992618238748 0.386037603182 0.812168420424} Si15 22 0.0 1
14 {} {0.850734407506 0.537294231844 0.948825552005} Si16 23 0.0 1
14 {} {0.100603104987 0.541179561003 0.823514378352} Si17 24 0.0 1
14 {} {0.850098264284 0.464021882575 0.56290670612} Si18 25 0.0 1
14 {} {0.844785255848 0.228354195787 0.942601242293} Si19 26 0.0 1
14 {} {0.0988445220089 0.464837447459 0.693253449416} Si20 27 0.0 1
14 {} {0.0948884291221 0.229190950485 0.814971256897} Si21 28 0.0 1
8 {} {0.361963515759 0.58875396621 0.0465146295246} O5 29 0.0 1
1 {} {0.262026878307 0.593454153997 0.106177547188} H4 30 0.0 1
8 {} {0.120512197693 0.597904243135 0.748141281009} O6 31 0.0 1
1 {} {0.0220559948218 0.621851326237 0.738400037986} H5 32 0.0 1
8 {} {0.333781782046 0.176721075997 0.0410444710623} O7 33 0.0 1
1 {} {0.932802501242 0.173373894409 0.101279322191} H6 34 0.0 1
8 {} {0.0839638706988 0.178246558771 0.714764114994} O8 35 0.0 1
1 {} {0.183294621717 0.174840348246 0.654675697239} H7 36 0.0 1
14 {} {0.348069863917 0.306901679579 0.0632443154424} Si22 37 0.0 1
14 {} {0.348487816327 0.385113214582 0.444590450663} Si23 38 0.0 1
14 {} {0.598162127724 0.306896411277 0.192955998102} Si24 39 0.0 1
14 {} {0.598707087704 0.383213541524 0.317798097281} Si25 40 0.0 1
14 {} {0.354706031883 0.538673832932 0.4323153443} Si26 41 0.0 1
14 {} {0.606419673411 0.537568466235 0.307877395989} Si27 42 0.0 1
14 {} {0.349610864746 0.458071603428 0.0664693819946} Si28 43 0.0 1
14 {} {0.344768311114 0.229037298809 0.441987667823} Si29 44 0.0 1
14 {} {0.601055610786 0.458542361534 0.192771386153} Si30 45 0.0 1
14 {} {0.594730848236 0.22844388136 0.314138562895} Si31 46 0.0 1
8 {} {0.84810974621 0.59470130674 0.522372753396} O9 47 0.0 1
1 {} {0.941344283724 0.621309869455 0.518852032889} H8 48 0.0 1
8 {} {0.613913559704 0.589628004176 0.211445677204} O10 49 0.0 1
1 {} {0.512796181836 0.593356160343 0.152147988187} H9 50 0.0 1
8 {} {0.833785272212 0.177943778071 0.541552164931} O11 51 0.0 1
1 {} {0.433101924562 0.174485317095 0.601527132736} H10 52 0.0 1
8 {} {0.583861672414 0.176758891695 0.21599012596} O12 53 0.0 1
1 {} {0.682798900896 0.173359026793 0.155736202659} H11 54 0.0 1
14 {} {0.348466063998 0.307525604927 0.564243184523} Si32 55 0.0 1
14 {} {0.348978138575 0.383472989738 0.939360584602} Si33 56 0.0 1
14 {} {0.598408392719 0.307716238144 0.69339856248} Si34 57 0.0 1
14 {} {0.599043443419 0.385548601384 0.812362846343} Si35 58 0.0 1
14 {} {0.348325792471 0.536474737691 0.951104360518} Si36 59 0.0 1
14 {} {0.597635817182 0.538387455114 0.825559875118} Si37 60 0.0 1
14 {} {0.348807950691 0.463418889012 0.56365910742} Si38 61 0.0 1
14 {} {0.344782616477 0.228319683177 0.942697580099} Si39 62 0.0 1
14 {} {0.599575256468 0.463708806522 0.692164828362} Si40 63 0.0 1
14 {} {0.594741418414 0.229123834036 0.814946001755} Si41 64 0.0 1
8 {} {0.861590772582 0.589677609437 0.0444058451617} O13 65 0.0 1
1 {} {0.761774369405 0.593716423651 0.104821864008} H12 66 0.0 1
8 {} {0.593837802494 0.593483841881 0.743964384486} O14 67 0.0 1
14 {} {0.59978559933 0.657737911947 0.743089833168} Si42 68 0.0 1
8 {} {0.833876630737 0.176768748809 0.0409952252242} O15 69 0.0 1
1 {} {0.432731655996 0.173322503288 0.101293292659} H13 70 0.0 1
8 {} {0.583847591028 0.178136681192 0.714898325825} O16 71 0.0 1
1 {} {0.683161939672 0.17481907352 0.65476471985} H14 72 0.0 1
7 {} {0.459186668545 0.682831970343 0.638541838829} N 73 0.0 1
1 {} {0.453166235256 0.723935796218 0.641459848021} H16 74 0.0 1
9 {} {0.800912792371 0.673784843863 0.720640415571} F4 75 0.0 1
9 {} {0.375954361551 0.680510381973 0.392554126767} F5 76 0.0 1
9 {} {0.560775760545 0.680376686929 0.878052717858} F3 77 0.0 1
9 {} {0.131100127792 0.66864240821 0.542140042729} F1 78 0.0 1
9 {} {0.440750694916 0.792217005336 0.653882175089} F2 79 0.0 1
9 {} {0.574171253496 0.782967470827 0.537676082054} 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
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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