iterations/neb0_image07_iter55.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849143271724 0.307523275071 0.0630137647498} Si1 1 0.0 1
14 {} {0.849740398898 0.385209886661 0.444721207121} Si2 2 0.0 1
14 {} {0.099179961109 0.307357678977 0.192879438332} Si3 3 0.0 1
14 {} {0.0994472706096 0.383513751867 0.317910985914} Si4 4 0.0 1
14 {} {0.857449296642 0.541050896025 0.437414505137} Si5 5 0.0 1
14 {} {0.104266041382 0.538201479698 0.307844984614} Si6 6 0.0 1
14 {} {0.85094386234 0.458844205063 0.0655306385852} Si7 7 0.0 1
14 {} {0.845379636362 0.229666756773 0.442178556738} Si8 8 0.0 1
14 {} {0.100470957682 0.458948421219 0.194019005121} Si9 9 0.0 1
14 {} {0.0952465931328 0.228915829322 0.313928767585} Si10 10 0.0 1
8 {} {0.368030282448 0.595895302001 0.515382212194} O1 11 0.0 1
14 {} {0.34309738974 0.661124273776 0.517157180134} Si11 12 0.0 1
8 {} {0.111323846494 0.589743148102 0.210433389572} O2 13 0.0 1
1 {} {0.0114976440521 0.593243355476 0.150157440976} H1 14 0.0 1
8 {} {0.334577176766 0.178247449755 0.540734754282} O3 15 0.0 1
1 {} {0.933425887289 0.17512197324 0.601291966736} H2 16 0.0 1
8 {} {0.0842311673258 0.177172646475 0.216046403001} O4 17 0.0 1
1 {} {0.183128418588 0.173722069729 0.155791190253} H3 18 0.0 1
14 {} {0.84942115402 0.307918828788 0.564892777768} Si12 19 0.0 1
14 {} {0.849993533142 0.384110286214 0.939058407809} Si13 20 0.0 1
14 {} {0.0995147694894 0.308991283966 0.694121273198} Si14 21 0.0 1
14 {} {0.100227015081 0.387551205833 0.812169591507} Si15 22 0.0 1
14 {} {0.850165116925 0.537560980843 0.949039405343} Si16 23 0.0 1
14 {} {0.102717507486 0.542564567831 0.826265679283} Si17 24 0.0 1
14 {} {0.851056417062 0.463958340005 0.562506581343} Si18 25 0.0 1
14 {} {0.845397246295 0.228912758205 0.94261350237} Si19 26 0.0 1
14 {} {0.100213904882 0.466773450455 0.692862525778} Si20 27 0.0 1
14 {} {0.0956143647949 0.230003220295 0.814919023701} Si21 28 0.0 1
8 {} {0.364662562994 0.588749323373 0.0471107097273} O5 29 0.0 1
1 {} {0.263690253314 0.593957966592 0.105589453198} H4 30 0.0 1
8 {} {0.141148575826 0.602132629576 0.770234195804} O6 31 0.0 1
1 {} {0.059165662975 0.621088062746 0.715957765616} H5 32 0.0 1
8 {} {0.334331334324 0.17730474547 0.0410094379082} O7 33 0.0 1
1 {} {0.933359045198 0.173837921753 0.101085013227} H6 34 0.0 1
8 {} {0.0845240472157 0.17925472727 0.714261167566} O8 35 0.0 1
1 {} {0.183940452685 0.175650246279 0.654337001029} H7 36 0.0 1
14 {} {0.349028230531 0.307522213899 0.062932186769} Si22 37 0.0 1
14 {} {0.349185582285 0.38627637385 0.444949296579} Si23 38 0.0 1
14 {} {0.598952501282 0.307655489287 0.192861295425} Si24 39 0.0 1
14 {} {0.599584500702 0.383817628406 0.318307669981} Si25 40 0.0 1
14 {} {0.357299863604 0.54156400759 0.432797324304} Si26 41 0.0 1
14 {} {0.60862072119 0.538785629193 0.308221211675} Si27 42 0.0 1
14 {} {0.351602216096 0.458386165451 0.0678102273034} Si28 43 0.0 1
14 {} {0.345300041047 0.229686112929 0.441983595448} Si29 44 0.0 1
14 {} {0.602648106301 0.459373427249 0.194471651326} Si30 45 0.0 1
14 {} {0.595375223036 0.229198161642 0.313991063137} Si31 46 0.0 1
8 {} {0.862531924516 0.591961049168 0.533553194321} O9 47 0.0 1
1 {} {0.940012143641 0.622279277441 0.518714883359} H8 48 0.0 1
8 {} {0.614912457401 0.590892363193 0.212303352059} O10 49 0.0 1
1 {} {0.513608370116 0.594173872076 0.152868139905} H9 50 0.0 1
8 {} {0.834294798155 0.17826853764 0.541005081567} O11 51 0.0 1
1 {} {0.433666090182 0.174776285495 0.600917722455} H10 52 0.0 1
8 {} {0.584531670985 0.177526902657 0.215912001011} O12 53 0.0 1
1 {} {0.683458963454 0.174064154707 0.155683991611} H11 54 0.0 1
14 {} {0.348929028074 0.308342426737 0.564226371762} Si32 55 0.0 1
14 {} {0.349858044805 0.384186260039 0.939713663028} Si33 56 0.0 1
14 {} {0.59889502795 0.308268317115 0.6935783895} Si34 57 0.0 1
14 {} {0.599507630974 0.386270053896 0.812402175776} Si35 58 0.0 1
14 {} {0.350146375009 0.536383726621 0.952403172058} Si36 59 0.0 1
14 {} {0.597964556922 0.539444641972 0.82461913181} Si37 60 0.0 1
14 {} {0.349772441162 0.465280487603 0.562516555505} Si38 61 0.0 1
14 {} {0.345546542548 0.228894090775 0.942751059927} Si39 62 0.0 1
14 {} {0.600065823798 0.464543673586 0.691760800615} Si40 63 0.0 1
14 {} {0.595369151788 0.229587375898 0.814696725858} Si41 64 0.0 1
8 {} {0.860909497235 0.589843919183 0.0444702203935} O13 65 0.0 1
1 {} {0.761520740472 0.594326893204 0.104874438027} H12 66 0.0 1
8 {} {0.597681705047 0.595249336006 0.745273133891} O14 67 0.0 1
14 {} {0.597206811289 0.659699297686 0.74483051602} Si42 68 0.0 1
8 {} {0.834439056045 0.177318246756 0.0408619857682} O15 69 0.0 1
1 {} {0.433270276917 0.17391195324 0.101245273103} H13 70 0.0 1
8 {} {0.58448652236 0.17866970972 0.714570794451} O16 71 0.0 1
1 {} {0.683736654625 0.17530799354 0.65441965231} H14 72 0.0 1
7 {} {0.446205899845 0.688002577045 0.647001427415} N 73 0.0 1
1 {} {0.433994576722 0.754096859239 0.659006441297} H16 74 0.0 1
9 {} {0.791872361755 0.679016870015 0.716315453135} F4 75 0.0 1
9 {} {0.29832296429 0.680139230082 0.37878809967} F5 76 0.0 1
9 {} {0.546938752423 0.680343379973 0.879313427123} F3 77 0.0 1
9 {} {0.138759436171 0.667296045208 0.567213586414} F1 78 0.0 1
9 {} {0.431628540921 0.792005002187 0.663045380613} F2 79 0.0 1
9 {} {0.564678824845 0.687975347859 0.490599634985} 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