./iterations/neb0_image05_iter11.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.84867033789 0.307355776194 0.0629294593926} Si1 1 0.0 1
14 {} {0.849174120882 0.385216046366 0.444487838282} Si2 2 0.0 1
14 {} {0.0985559830228 0.307198875504 0.19271711647} Si3 3 0.0 1
14 {} {0.0988445145509 0.383284646739 0.317787547885} Si4 4 0.0 1
14 {} {0.857290084864 0.541453428305 0.436211717678} Si5 5 0.0 1
14 {} {0.103024593698 0.537372628756 0.306764341357} Si6 6 0.0 1
14 {} {0.847813400141 0.458637681715 0.0660001280819} Si7 7 0.0 1
14 {} {0.845028681277 0.229471200586 0.44206690642} Si8 8 0.0 1
14 {} {0.0991969504366 0.458394150348 0.192409846611} Si9 9 0.0 1
14 {} {0.0949233281999 0.228742845338 0.313989590382} Si10 10 0.0 1
8 {} {0.344963151299 0.592160311648 0.524328268115} O1 11 0.0 1
14 {} {0.336608285853 0.656705813928 0.523464110699} Si11 12 0.0 1
8 {} {0.112473467615 0.589633446772 0.210738189921} O2 13 0.0 1
1 {} {0.0123800586049 0.593743233638 0.150550736885} H1 14 0.0 1
8 {} {0.334052080964 0.177896176778 0.540923517086} O3 15 0.0 1
1 {} {0.933134222494 0.174938527065 0.601478980681} H2 16 0.0 1
8 {} {0.0838399383544 0.177090040394 0.215993274392} O4 17 0.0 1
1 {} {0.182825573731 0.173534846578 0.155850562435} H3 18 0.0 1
14 {} {0.84896725441 0.307848376324 0.564705457812} Si12 19 0.0 1
14 {} {0.849252061759 0.383945942227 0.938993843902} Si13 20 0.0 1
14 {} {0.0987641257917 0.308563186613 0.693992806379} Si14 21 0.0 1
14 {} {0.099834182343 0.386875368203 0.812577741068} Si15 22 0.0 1
14 {} {0.85109308615 0.537017836121 0.949426797806} Si16 23 0.0 1
14 {} {0.0995763923968 0.538388142005 0.826076821596} Si17 24 0.0 1
14 {} {0.850674346429 0.464117034502 0.561577449795} Si18 25 0.0 1
14 {} {0.845054865185 0.228704973872 0.942606185197} Si19 26 0.0 1
14 {} {0.0999359931402 0.465190475516 0.691502579827} Si20 27 0.0 1
14 {} {0.0951422860179 0.229706306551 0.815004071429} Si21 28 0.0 1
8 {} {0.362338631504 0.589187021129 0.0464731198361} O5 29 0.0 1
1 {} {0.262237670264 0.593666343352 0.106530305035} H4 30 0.0 1
8 {} {0.118428785461 0.600622322075 0.762200752914} O6 31 0.0 1
1 {} {0.0559699580544 0.627250344468 0.718529517404} H5 32 0.0 1
8 {} {0.333984670978 0.177193594004 0.04108076413} O7 33 0.0 1
1 {} {0.933017369713 0.173674447686 0.1012265411} H6 34 0.0 1
8 {} {0.0841909810467 0.178998175816 0.714401512617} O8 35 0.0 1
1 {} {0.183594914371 0.175357576701 0.654479680972} H7 36 0.0 1
14 {} {0.348616124069 0.307353608511 0.0630324114582} Si22 37 0.0 1
14 {} {0.349442400419 0.384725454177 0.443830666962} Si23 38 0.0 1
14 {} {0.598709849986 0.307452683621 0.192635305315} Si24 39 0.0 1
14 {} {0.599631472934 0.38359761511 0.317766829537} Si25 40 0.0 1
14 {} {0.352335491634 0.538668314031 0.432898233682} Si26 41 0.0 1
14 {} {0.606116402497 0.539754054044 0.310701413106} Si27 42 0.0 1
14 {} {0.351690348011 0.458456956129 0.0674021131813} Si28 43 0.0 1
14 {} {0.344933947435 0.229206209462 0.441933827848} Si29 44 0.0 1
14 {} {0.600782766894 0.459886610155 0.196661904318} Si30 45 0.0 1
14 {} {0.595017575422 0.228952841086 0.31401014736} Si31 46 0.0 1
8 {} {0.857258244991 0.593813524476 0.529627651291} O9 47 0.0 1
1 {} {0.947231100842 0.621344696085 0.527075559084} H8 48 0.0 1
8 {} {0.615710109137 0.590171556518 0.209458952044} O10 49 0.0 1
1 {} {0.513746441793 0.594273324898 0.1505439465} H9 50 0.0 1
8 {} {0.833918208962 0.178250149474 0.541289953987} O11 51 0.0 1
1 {} {0.433105662734 0.174542256045 0.60119464582} H10 52 0.0 1
8 {} {0.584175711939 0.177328591953 0.215883809115} O12 53 0.0 1
1 {} {0.683110552154 0.173759489965 0.155683370439} H11 54 0.0 1
14 {} {0.348417164776 0.307541823468 0.564649149661} Si32 55 0.0 1
14 {} {0.350039109163 0.38400723925 0.939397089838} Si33 56 0.0 1
14 {} {0.598663121685 0.308094683054 0.693314535496} Si34 57 0.0 1
14 {} {0.599585161256 0.386063725617 0.812239080609} Si35 58 0.0 1
14 {} {0.35067964569 0.536738602359 0.951220566602} Si36 59 0.0 1
14 {} {0.598867109427 0.540013133338 0.822649744705} Si37 60 0.0 1
14 {} {0.350370731631 0.463111409912 0.562298072504} Si38 61 0.0 1
14 {} {0.345066233147 0.22870714674 0.942721562981} Si39 62 0.0 1
14 {} {0.600593337826 0.464374257324 0.691387853999} Si40 63 0.0 1
14 {} {0.595000400019 0.229461602101 0.814925135416} Si41 64 0.0 1
8 {} {0.862168247741 0.589739400056 0.0440512437468} O13 65 0.0 1
1 {} {0.762774056092 0.593692485621 0.105054640739} H12 66 0.0 1
8 {} {0.592487516515 0.595990250268 0.742060780066} O14 67 0.0 1
14 {} {0.603485007526 0.659936559258 0.743404743289} Si42 68 0.0 1
8 {} {0.834104308017 0.177203010844 0.0409916062349} O15 69 0.0 1
1 {} {0.433005515827 0.173677735307 0.101209491577} H13 70 0.0 1
8 {} {0.583987060224 0.178640618096 0.714643752654} O16 71 0.0 1
1 {} {0.683309841637 0.175192557221 0.654570653317} H14 72 0.0 1
7 {} {0.464498980133 0.686934556065 0.633267529858} N 73 0.0 1
1 {} {0.44442244546 0.746009318671 0.64766096255} H16 74 0.0 1
9 {} {0.799983025699 0.676648243488 0.720910613979} F4 75 0.0 1
9 {} {0.337234496567 0.680709478523 0.385774764284} F5 76 0.0 1
9 {} {0.549983918469 0.680707228445 0.87614266141} F3 77 0.0 1
9 {} {0.13975755403 0.666797523992 0.56345801454} F1 78 0.0 1
9 {} {0.431241434745 0.785486328167 0.663987616183} F2 79 0.0 1
9 {} {0.56592849616 0.728280313763 0.51055063812} 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