iterations/neb0_image04_iter36.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848314889186 0.307119372041 0.0629597262328} Si1 1 0.0 1
14 {} {0.848722673982 0.385120098818 0.444565680415} Si2 2 0.0 1
14 {} {0.0982731751839 0.307001593697 0.192984097148} Si3 3 0.0 1
14 {} {0.0984712109526 0.38313553588 0.31790767907} Si4 4 0.0 1
14 {} {0.855487553858 0.541274862784 0.4368172651} Si5 5 0.0 1
14 {} {0.103980239066 0.5374822896 0.307471840374} Si6 6 0.0 1
14 {} {0.849031522235 0.45837403197 0.0652209740621} Si7 7 0.0 1
14 {} {0.844943917234 0.229299870858 0.442201547249} Si8 8 0.0 1
14 {} {0.0994609431572 0.458345490816 0.192914846588} Si9 9 0.0 1
14 {} {0.094823810292 0.228550855708 0.313908206963} Si10 10 0.0 1
8 {} {0.357287179464 0.594171872041 0.51875529785} O1 11 0.0 1
14 {} {0.334624208927 0.658637663221 0.525376138218} Si11 12 0.0 1
8 {} {0.111655421692 0.589522590198 0.211527706012} O2 13 0.0 1
1 {} {0.0119961999049 0.593552926487 0.151228155123} H1 14 0.0 1
8 {} {0.333906213079 0.177854822343 0.541201895765} O3 15 0.0 1
1 {} {0.933056173168 0.174732325012 0.601580305347} H2 16 0.0 1
8 {} {0.0836192458119 0.176923686656 0.215921321921} O4 17 0.0 1
1 {} {0.182679720388 0.173313109844 0.155867721842} H3 18 0.0 1
14 {} {0.848716951967 0.307666258314 0.564518459628} Si12 19 0.0 1
14 {} {0.849062846066 0.383579379005 0.938962235376} Si13 20 0.0 1
14 {} {0.0986603549868 0.308090627616 0.693815589625} Si14 21 0.0 1
14 {} {0.0994223613152 0.386231066676 0.812606931764} Si15 22 0.0 1
14 {} {0.849216532872 0.537371606824 0.948930042062} Si16 23 0.0 1
14 {} {0.0998208815725 0.541571620858 0.823091284749} Si17 24 0.0 1
14 {} {0.850023810519 0.464019748447 0.561949303143} Si18 25 0.0 1
14 {} {0.844975701653 0.228502178663 0.942737982442} Si19 26 0.0 1
14 {} {0.0990680748761 0.465313532365 0.693380447285} Si20 27 0.0 1
14 {} {0.0950272961777 0.229359765386 0.814841944866} Si21 28 0.0 1
8 {} {0.36244567225 0.588641720168 0.0466268534157} O5 29 0.0 1
1 {} {0.262415809693 0.59366447873 0.106031854234} H4 30 0.0 1
8 {} {0.12955090662 0.599276450923 0.753399415133} O6 31 0.0 1
1 {} {0.0331007778338 0.622942521381 0.732137673732} H5 32 0.0 1
8 {} {0.333723833099 0.176965785637 0.0411232948592} O7 33 0.0 1
1 {} {0.932860671568 0.173414744873 0.101209234978} H6 34 0.0 1
8 {} {0.0839222909351 0.178597382754 0.714468871676} O8 35 0.0 1
1 {} {0.183388362371 0.174982882134 0.654589678631} H7 36 0.0 1
14 {} {0.348337014808 0.307087103875 0.0630020174996} Si22 37 0.0 1
14 {} {0.348944427749 0.385045495964 0.444176193711} Si23 38 0.0 1
14 {} {0.598360879649 0.307101091459 0.192920514941} Si24 39 0.0 1
14 {} {0.599166997723 0.383123867526 0.317959983602} Si25 40 0.0 1
14 {} {0.354623421811 0.540724327267 0.435181927141} Si26 41 0.0 1
14 {} {0.605542264575 0.538436675987 0.308620489861} Si27 42 0.0 1
14 {} {0.350416761691 0.458286663984 0.0664063883218} Si28 43 0.0 1
14 {} {0.344937455544 0.229066620215 0.442046983726} Si29 44 0.0 1
14 {} {0.600506643517 0.458813591712 0.194540244154} Si30 45 0.0 1
14 {} {0.594965925183 0.228672995449 0.3138683255} Si31 46 0.0 1
8 {} {0.852918920015 0.594074328896 0.52591476698} O9 47 0.0 1
1 {} {0.942788540749 0.621725110045 0.521182068734} H8 48 0.0 1
8 {} {0.614197136334 0.58975719687 0.211095222116} O10 49 0.0 1
1 {} {0.513323847203 0.593882643759 0.151700219517} H9 50 0.0 1
8 {} {0.833763444892 0.178141375398 0.541488784855} O11 51 0.0 1
1 {} {0.433095593801 0.174411298887 0.601342073631} H10 52 0.0 1
8 {} {0.583926980373 0.177059812743 0.215848864128} O12 53 0.0 1
1 {} {0.682900002242 0.173447661457 0.155714354727} H11 54 0.0 1
14 {} {0.348416827409 0.3074922158 0.564346856192} Si32 55 0.0 1
14 {} {0.349502398285 0.383691914287 0.939487498217} Si33 56 0.0 1
14 {} {0.598509979024 0.307872593048 0.693505184006} Si34 57 0.0 1
14 {} {0.599211140936 0.385849526815 0.812314794596} Si35 58 0.0 1
14 {} {0.348081050426 0.536765638401 0.950963768515} Si36 59 0.0 1
14 {} {0.596360561648 0.540525941912 0.822235292385} Si37 60 0.0 1
14 {} {0.349461332163 0.46400425882 0.56252833317} Si38 61 0.0 1
14 {} {0.344963500279 0.228470605517 0.942823070329} Si39 62 0.0 1
14 {} {0.60000130688 0.464392385433 0.692640220776} Si40 63 0.0 1
14 {} {0.59493785602 0.229236765206 0.81479818332} Si41 64 0.0 1
8 {} {0.861787815786 0.589372575471 0.0446662844423} O13 65 0.0 1
1 {} {0.762190942438 0.594019185338 0.104984483682} H12 66 0.0 1
8 {} {0.594464649232 0.595474788479 0.743687790838} O14 67 0.0 1
14 {} {0.601458304222 0.660367422805 0.739918761082} Si42 68 0.0 1
8 {} {0.833878708737 0.177010035671 0.0410629958358} O15 69 0.0 1
1 {} {0.432777722016 0.173389778958 0.101196901301} H13 70 0.0 1
8 {} {0.583796557042 0.178379087292 0.714678477795} O16 71 0.0 1
1 {} {0.683190989696 0.174891310044 0.654686079793} H14 72 0.0 1
7 {} {0.464542501504 0.683892526386 0.633220436469} N 73 0.0 1
1 {} {0.437830456983 0.744651520745 0.653254379834} H16 74 0.0 1
9 {} {0.80306047885 0.674730390271 0.721004247693} F4 75 0.0 1
9 {} {0.361695636243 0.678361329882 0.387988662933} F5 76 0.0 1
9 {} {0.55628093796 0.680208768299 0.875907469667} F3 77 0.0 1
9 {} {0.129471097305 0.668544610769 0.553088489743} F1 78 0.0 1
9 {} {0.417705905092 0.782601304654 0.675709662052} F2 79 0.0 1
9 {} {0.594010341849 0.746775216597 0.507712076795} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
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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