iterations/neb0_image02_iter63.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 {} {0.848335800564 0.307043375703 0.0632190263355} Si1 1 0.0 1
14 {} {0.84846481614 0.385223252792 0.444830389928} Si2 2 0.0 1
14 {} {0.0982337696455 0.306958064796 0.19319543568} Si3 3 0.0 1
14 {} {0.0982239100995 0.383203511944 0.31812051161} Si4 4 0.0 1
14 {} {0.854847815662 0.540828429402 0.435814975322} Si5 5 0.0 1
14 {} {0.102771781579 0.537152508761 0.307790883492} Si6 6 0.0 1
14 {} {0.850710775076 0.458497159486 0.0647524363285} Si7 7 0.0 1
14 {} {0.844843303754 0.22915732311 0.442093353157} Si8 8 0.0 1
14 {} {0.0992200762172 0.458263788282 0.192975668237} Si9 9 0.0 1
14 {} {0.0947631967257 0.228431489335 0.314194927247} Si10 10 0.0 1
8 {} {0.355903873383 0.592282519023 0.520002875665} O1 11 0.0 1
14 {} {0.336129943495 0.656170391574 0.52550744982} Si11 12 0.0 1
8 {} {0.111198988669 0.589676339511 0.212480927345} O2 13 0.0 1
1 {} {0.0115276870193 0.593286868084 0.152051302118} H1 14 0.0 1
8 {} {0.334008938451 0.177826719148 0.54131840803} O3 15 0.0 1
1 {} {0.933121123638 0.174699472824 0.601732863253} H2 16 0.0 1
8 {} {0.0837791314791 0.176753181134 0.216042905125} O4 17 0.0 1
1 {} {0.182721234603 0.173298566201 0.155818240583} H3 18 0.0 1
14 {} {0.848643768966 0.307601423355 0.564545068264} Si12 19 0.0 1
14 {} {0.849369958777 0.383609903793 0.938993871063} Si13 20 0.0 1
14 {} {0.098755811808 0.307982773775 0.693511331732} Si14 21 0.0 1
14 {} {0.0992084771712 0.386022071664 0.812179382436} Si15 22 0.0 1
14 {} {0.85105897037 0.537275656573 0.949223467656} Si16 23 0.0 1
14 {} {0.100886162614 0.541198298021 0.823900348136} Si17 24 0.0 1
14 {} {0.850044802529 0.463972391787 0.562891391256} Si18 25 0.0 1
14 {} {0.844855132819 0.228386293732 0.942582972107} Si19 26 0.0 1
14 {} {0.0987916897981 0.464738234331 0.693253176718} Si20 27 0.0 1
14 {} {0.0949734511239 0.229237151932 0.814925204325} Si21 28 0.0 1
8 {} {0.361988207161 0.588746247966 0.0466922163985} O5 29 0.0 1
1 {} {0.261998697257 0.593539534856 0.106295214031} H4 30 0.0 1
8 {} {0.11975074883 0.597882757964 0.748768798069} O6 31 0.0 1
1 {} {0.0206715461772 0.621843215957 0.738822945864} H5 32 0.0 1
8 {} {0.333890361573 0.176734050418 0.0410485753635} O7 33 0.0 1
1 {} {0.93285895398 0.17338143751 0.101262091045} H6 34 0.0 1
8 {} {0.0840665591708 0.178281315301 0.71476856343} O8 35 0.0 1
1 {} {0.183375457717 0.174852800129 0.654677922619} H7 36 0.0 1
14 {} {0.348113868108 0.306915217813 0.0632435320748} Si22 37 0.0 1
14 {} {0.348559304019 0.384992137301 0.4443463313} Si23 38 0.0 1
14 {} {0.598216315553 0.306977911204 0.193072177126} Si24 39 0.0 1
14 {} {0.598792528319 0.383339232199 0.317801758291} Si25 40 0.0 1
14 {} {0.354413525449 0.538748631242 0.432647746301} Si26 41 0.0 1
14 {} {0.6064239704 0.537527357063 0.307873376751} Si27 42 0.0 1
14 {} {0.349679927686 0.457936301548 0.0668188344028} Si28 43 0.0 1
14 {} {0.344824600323 0.229075456699 0.442011340342} Si29 44 0.0 1
14 {} {0.601465756544 0.458505745559 0.192501759429} Si30 45 0.0 1
14 {} {0.594792112532 0.228462346992 0.314162720519} Si31 46 0.0 1
8 {} {0.848355459542 0.594684290428 0.522582335371} O9 47 0.0 1
1 {} {0.940445328922 0.62134955016 0.518295040449} H8 48 0.0 1
8 {} {0.613956038875 0.589654945509 0.2116656013} O10 49 0.0 1
1 {} {0.51280134251 0.593430498647 0.152379586364} H9 50 0.0 1
8 {} {0.833882111774 0.17795591207 0.541539515656} O11 51 0.0 1
1 {} {0.433195634617 0.174510655812 0.601514526822} H10 52 0.0 1
8 {} {0.583951969905 0.176777626359 0.216018616636} O12 53 0.0 1
1 {} {0.682867005797 0.173374859616 0.155753030408} H11 54 0.0 1
14 {} {0.348523142155 0.307525006804 0.56426232862} Si32 55 0.0 1
14 {} {0.348884764111 0.383477285666 0.939315425633} Si33 56 0.0 1
14 {} {0.598461529992 0.307674187354 0.693343136209} Si34 57 0.0 1
14 {} {0.599115072766 0.385425471485 0.812531311036} Si35 58 0.0 1
14 {} {0.349128164395 0.536409674214 0.951465036808} Si36 59 0.0 1
14 {} {0.598328973196 0.538390336609 0.825564264288} Si37 60 0.0 1
14 {} {0.348767581623 0.463230609983 0.563651517848} Si38 61 0.0 1
14 {} {0.344835395766 0.228326208023 0.942695702314} Si39 62 0.0 1
14 {} {0.599607456247 0.463549571691 0.692309372861} Si40 63 0.0 1
14 {} {0.594777058077 0.22912089172 0.814926490929} Si41 64 0.0 1
8 {} {0.861624876925 0.589779899839 0.0443687118823} O13 65 0.0 1
1 {} {0.761668241541 0.593770381629 0.104670420957} H12 66 0.0 1
8 {} {0.593334892024 0.593532766909 0.744306182955} O14 67 0.0 1
14 {} {0.599315088374 0.657683790124 0.743544772799} Si42 68 0.0 1
8 {} {0.833950211873 0.176796360726 0.0409774041334} O15 69 0.0 1
1 {} {0.432819330375 0.17333776377 0.101310616} H13 70 0.0 1
8 {} {0.58394679438 0.178135008166 0.714894587992} O16 71 0.0 1
1 {} {0.683249214701 0.174821645698 0.654758530324} H14 72 0.0 1
7 {} {0.458833939033 0.682662640997 0.638801874447} N 73 0.0 1
1 {} {0.451507796504 0.723812885325 0.642302759906} H16 74 0.0 1
9 {} {0.800373351842 0.673689696052 0.719832890537} F4 75 0.0 1
9 {} {0.377443432075 0.680474002843 0.39280997563} F5 76 0.0 1
9 {} {0.560441517291 0.679909353978 0.878817455353} F3 77 0.0 1
9 {} {0.129677277075 0.668173638116 0.541658112569} F1 78 0.0 1
9 {} {0.443183877303 0.792252395204 0.651742790272} F2 79 0.0 1
9 {} {0.575511888777 0.78421563289 0.534876747897} 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