./iterations/neb0_image03_iter17.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 {} {0.848322682639 0.3070685806 0.0629442757096} Si1 1 0.0 1
14 {} {0.848745441171 0.385122728545 0.444646424782} Si2 2 0.0 1
14 {} {0.0982122978563 0.30698774302 0.193085037246} Si3 3 0.0 1
14 {} {0.0985049853037 0.383133989045 0.317862561566} Si4 4 0.0 1
14 {} {0.856048854125 0.541400149022 0.436267518299} Si5 5 0.0 1
14 {} {0.103286978067 0.537284249083 0.307069328317} Si6 6 0.0 1
14 {} {0.848372924198 0.458305321733 0.0655754984726} Si7 7 0.0 1
14 {} {0.844737869615 0.229232167261 0.44216762499} Si8 8 0.0 1
14 {} {0.0991133891738 0.458274342335 0.192840709014} Si9 9 0.0 1
14 {} {0.0946574886373 0.228539015935 0.313957290529} Si10 10 0.0 1
8 {} {0.354780160314 0.593057979112 0.520813705232} O1 11 0.0 1
14 {} {0.340312516176 0.658416053058 0.525568426599} Si11 12 0.0 1
8 {} {0.111978968205 0.589457575181 0.211549534807} O2 13 0.0 1
1 {} {0.0122035546441 0.593535479828 0.151387459686} H1 14 0.0 1
8 {} {0.333784006201 0.177797529639 0.541212727335} O3 15 0.0 1
1 {} {0.932924064239 0.174747550113 0.601682611601} H2 16 0.0 1
8 {} {0.0835740072891 0.176891557287 0.215980586311} O4 17 0.0 1
1 {} {0.182568714536 0.173328525328 0.155874838396} H3 18 0.0 1
14 {} {0.848510689932 0.307638268298 0.564370604029} Si12 19 0.0 1
14 {} {0.849117911522 0.383604804939 0.939030199908} Si13 20 0.0 1
14 {} {0.0984378515084 0.308082795082 0.693853056061} Si14 21 0.0 1
14 {} {0.0994310162141 0.386175249943 0.812272311257} Si15 22 0.0 1
14 {} {0.84932541755 0.536836926374 0.950170280555} Si16 23 0.0 1
14 {} {0.0984197304688 0.540606967004 0.82366680876} Si17 24 0.0 1
14 {} {0.850140208856 0.464007981977 0.561887342604} Si18 25 0.0 1
14 {} {0.844745336767 0.228467646771 0.942773807994} Si19 26 0.0 1
14 {} {0.0993081261483 0.464466707665 0.692179954481} Si20 27 0.0 1
14 {} {0.0947911439006 0.229384765457 0.814866995719} Si21 28 0.0 1
8 {} {0.361507033272 0.588785541258 0.0462673693415} O5 29 0.0 1
1 {} {0.261910504426 0.593531416983 0.106367813211} H4 30 0.0 1
8 {} {0.121095832732 0.597762323633 0.753683514648} O6 31 0.0 1
1 {} {0.0361528843693 0.625367619806 0.728323397104} H5 32 0.0 1
8 {} {0.333658185803 0.176914688215 0.04111887171} O7 33 0.0 1
1 {} {0.932726545633 0.173435830265 0.101302297769} H6 34 0.0 1
8 {} {0.0838576089133 0.17855619182 0.714605572521} O8 35 0.0 1
1 {} {0.183235376526 0.17500238014 0.654650911243} H7 36 0.0 1
14 {} {0.348191579072 0.307052706543 0.0630199801774} Si22 37 0.0 1
14 {} {0.348996630458 0.384720989234 0.444123912459} Si23 38 0.0 1
14 {} {0.598303669187 0.307080559984 0.192959218743} Si24 39 0.0 1
14 {} {0.599152927313 0.383251523972 0.317705401861} Si25 40 0.0 1
14 {} {0.353571048683 0.53950270247 0.433946381071} Si26 41 0.0 1
14 {} {0.605859034665 0.53850436103 0.308732954743} Si27 42 0.0 1
14 {} {0.350529930756 0.458208693052 0.0665741611279} Si28 43 0.0 1
14 {} {0.344726536169 0.229027092076 0.442070194875} Si29 44 0.0 1
14 {} {0.600345576361 0.459028502988 0.19506536859} Si30 45 0.0 1
14 {} {0.594741338245 0.228610608504 0.313873615167} Si31 46 0.0 1
8 {} {0.851600724716 0.594485471085 0.524521783301} O9 47 0.0 1
1 {} {0.944407084065 0.621268408415 0.523443766795} H8 48 0.0 1
8 {} {0.614663231661 0.589535672894 0.210071638553} O10 49 0.0 1
1 {} {0.51339393782 0.593774802249 0.150937857884} H9 50 0.0 1
8 {} {0.833699393292 0.178085919714 0.541524893183} O11 51 0.0 1
1 {} {0.43287357353 0.174438765599 0.601441001354} H10 52 0.0 1
8 {} {0.583861796818 0.17697271495 0.215857006577} O12 53 0.0 1
1 {} {0.68277363685 0.173422171595 0.15565877499} H11 54 0.0 1
14 {} {0.34821659445 0.307383912937 0.56433023975} Si32 55 0.0 1
14 {} {0.349433164385 0.383628789895 0.93937503784} Si33 56 0.0 1
14 {} {0.598365749142 0.307813875977 0.693515095939} Si34 57 0.0 1
14 {} {0.599262905186 0.385723338492 0.812238567588} Si35 58 0.0 1
14 {} {0.349745418897 0.536652030461 0.951313312722} Si36 59 0.0 1
14 {} {0.598036776341 0.54009683228 0.822422346125} Si37 60 0.0 1
14 {} {0.34990744674 0.463189718468 0.56266653682} Si38 61 0.0 1
14 {} {0.344689464327 0.22845802027 0.942866900474} Si39 62 0.0 1
14 {} {0.600153016085 0.464081253931 0.692226747784} Si40 63 0.0 1
14 {} {0.594684052798 0.229227101201 0.814875060248} Si41 64 0.0 1
8 {} {0.862200526868 0.589349452864 0.0441483772103} O13 65 0.0 1
1 {} {0.762550735728 0.593542886888 0.104816403534} H12 66 0.0 1
8 {} {0.593053159738 0.595125292293 0.742499868522} O14 67 0.0 1
14 {} {0.600508263474 0.659998988559 0.741295042857} Si42 68 0.0 1
8 {} {0.833824949535 0.176940389113 0.0410696188584} O15 69 0.0 1
1 {} {0.432677598279 0.173382017871 0.101227900131} H13 70 0.0 1
8 {} {0.583709500229 0.178348676975 0.714771435084} O16 71 0.0 1
1 {} {0.683033007452 0.174933813589 0.654715865415} H14 72 0.0 1
7 {} {0.460435874274 0.685733288043 0.638656819843} N 73 0.0 1
1 {} {0.453580976784 0.728002612521 0.641126856422} H16 74 0.0 1
9 {} {0.802988104755 0.674387461257 0.721484179094} F4 75 0.0 1
9 {} {0.362631124021 0.679695822148 0.388434479234} F5 76 0.0 1
9 {} {0.555895915936 0.680592491256 0.876633358383} F3 77 0.0 1
9 {} {0.134063933652 0.668202536256 0.553043381317} F1 78 0.0 1
9 {} {0.432609116578 0.789945225571 0.660877732091} F2 79 0.0 1
9 {} {0.569593340702 0.76181817928 0.530214983772} 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