./iterations/neb0_image03_iter23.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 {} {0.848376003964 0.307119624993 0.0628887695832} Si1 1 0.0 1
14 {} {0.848780167419 0.385126961163 0.444635620475} Si2 2 0.0 1
14 {} {0.0983080039059 0.307013813738 0.193043489365} Si3 3 0.0 1
14 {} {0.0984970574015 0.383153027279 0.317850522148} Si4 4 0.0 1
14 {} {0.856250673277 0.541599896205 0.436729956704} Si5 5 0.0 1
14 {} {0.103420852525 0.53731382511 0.307055817536} Si6 6 0.0 1
14 {} {0.84831474074 0.458310955596 0.0656869801919} Si7 7 0.0 1
14 {} {0.844877139408 0.229308914541 0.442169797635} Si8 8 0.0 1
14 {} {0.0992277341115 0.458287450158 0.192803892811} Si9 9 0.0 1
14 {} {0.0947592081526 0.228584063018 0.313936338902} Si10 10 0.0 1
8 {} {0.358884494939 0.594421190266 0.519431764492} O1 11 0.0 1
14 {} {0.333232954728 0.658688116881 0.52804005516} Si11 12 0.0 1
8 {} {0.111867708911 0.589483742543 0.211345263717} O2 13 0.0 1
1 {} {0.0122375970131 0.593591390034 0.151216371985} H1 14 0.0 1
8 {} {0.333867969568 0.177827688008 0.541185926225} O3 15 0.0 1
1 {} {0.933035463759 0.174751274981 0.60162521142} H2 16 0.0 1
8 {} {0.0835985330293 0.176925355345 0.215911820193} O4 17 0.0 1
1 {} {0.182688403758 0.173339567465 0.155857785876} H3 18 0.0 1
14 {} {0.84872237384 0.307678794946 0.564439492772} Si12 19 0.0 1
14 {} {0.849086668946 0.383684486233 0.939022792361} Si13 20 0.0 1
14 {} {0.0986212803203 0.308132239465 0.693959177281} Si14 21 0.0 1
14 {} {0.0994556534629 0.386182409569 0.812385913604} Si15 22 0.0 1
14 {} {0.847993517436 0.536906267953 0.950040478032} Si16 23 0.0 1
14 {} {0.0983979755584 0.542206813545 0.822690610848} Si17 24 0.0 1
14 {} {0.850071476387 0.463998190607 0.561739642386} Si18 25 0.0 1
14 {} {0.844924965103 0.228519484631 0.942686701254} Si19 26 0.0 1
14 {} {0.0991160010142 0.464457287423 0.692244470577} Si20 27 0.0 1
14 {} {0.0949600336285 0.229447109925 0.814835020239} Si21 28 0.0 1
8 {} {0.361916556325 0.588754540572 0.0465093695967} O5 29 0.0 1
1 {} {0.262117148721 0.593610268403 0.1062435014} H4 30 0.0 1
8 {} {0.124871907664 0.598787387072 0.754048793791} O6 31 0.0 1
1 {} {0.0377163924477 0.623913810508 0.729889874254} H5 32 0.0 1
8 {} {0.333711252608 0.17697365398 0.0411510214029} O7 33 0.0 1
1 {} {0.93286257376 0.173445626149 0.101256844508} H6 34 0.0 1
8 {} {0.0839056914738 0.178626987724 0.71449828072} O8 35 0.0 1
1 {} {0.183365382663 0.175032342798 0.654606805335} H7 36 0.0 1
14 {} {0.348303772086 0.30710247647 0.062960258221} Si22 37 0.0 1
14 {} {0.349032329974 0.384759523982 0.444076646446} Si23 38 0.0 1
14 {} {0.598374857592 0.307147373546 0.192968963313} Si24 39 0.0 1
14 {} {0.599242777431 0.383269325815 0.317803166145} Si25 40 0.0 1
14 {} {0.353882765898 0.540577425885 0.434956317756} Si26 41 0.0 1
14 {} {0.60602081698 0.538464390128 0.308632995811} Si27 42 0.0 1
14 {} {0.35084800225 0.458275617339 0.066726370851} Si28 43 0.0 1
14 {} {0.3448409898 0.229072207366 0.442030427139} Si29 44 0.0 1
14 {} {0.600518052062 0.458998312996 0.195130567572} Si30 45 0.0 1
14 {} {0.594886113375 0.22870236533 0.313909395443} Si31 46 0.0 1
8 {} {0.852847428061 0.594391671485 0.525631219316} O9 47 0.0 1
1 {} {0.944666735901 0.621331136005 0.522953760608} H8 48 0.0 1
8 {} {0.614191835695 0.589768576256 0.210713156941} O10 49 0.0 1
1 {} {0.513603034731 0.593915871363 0.151154795346} H9 50 0.0 1
8 {} {0.833747133005 0.178127526713 0.541504707203} O11 51 0.0 1
1 {} {0.433026848404 0.174425730634 0.6013699707} H10 52 0.0 1
8 {} {0.583900486472 0.17706330591 0.215828400273} O12 53 0.0 1
1 {} {0.682900896306 0.173467097748 0.155690378683} H11 54 0.0 1
14 {} {0.348338774482 0.307411763487 0.56437302441} Si32 55 0.0 1
14 {} {0.349575219387 0.383737934929 0.939466130381} Si33 56 0.0 1
14 {} {0.598527730519 0.307868045879 0.693547655108} Si34 57 0.0 1
14 {} {0.599291007922 0.385816642719 0.812191134655} Si35 58 0.0 1
14 {} {0.349757494528 0.536666299482 0.951093051092} Si36 59 0.0 1
14 {} {0.597632640729 0.5405435668 0.822212850121} Si37 60 0.0 1
14 {} {0.349933581317 0.463378149102 0.562619549174} Si38 61 0.0 1
14 {} {0.344850296419 0.22850867897 0.942800851859} Si39 62 0.0 1
14 {} {0.60019515018 0.464264503852 0.692378819338} Si40 63 0.0 1
14 {} {0.594834430601 0.229270356555 0.814856584506} Si41 64 0.0 1
8 {} {0.862207161247 0.589381208648 0.0444481639498} O13 65 0.0 1
1 {} {0.76269754685 0.593743158494 0.104671618171} H12 66 0.0 1
8 {} {0.593533061824 0.595316498835 0.742296762584} O14 67 0.0 1
14 {} {0.599747601041 0.659976990991 0.74236155782} Si42 68 0.0 1
8 {} {0.833854133186 0.177005872795 0.0410998012786} O15 69 0.0 1
1 {} {0.432796583986 0.173414052032 0.101224908785} H13 70 0.0 1
8 {} {0.583756143082 0.178388775683 0.714684978263} O16 71 0.0 1
1 {} {0.683166235957 0.174937584461 0.654683303631} H14 72 0.0 1
7 {} {0.454156091473 0.683558025289 0.641658496434} N 73 0.0 1
1 {} {0.4515515658 0.725624819795 0.642133030956} H16 74 0.0 1
9 {} {0.802676813451 0.674589725051 0.721418114581} F4 75 0.0 1
9 {} {0.363295614495 0.678490757378 0.390465582495} F5 76 0.0 1
9 {} {0.556164062451 0.680516733201 0.878331053656} F3 77 0.0 1
9 {} {0.125025930418 0.66823177078 0.554718342026} F1 78 0.0 1
9 {} {0.440015818453 0.786796862996 0.654482770108} F2 79 0.0 1
9 {} {0.571585552736 0.76293104911 0.52232751119} 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
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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