iterations/neb0_image01_iter35.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847825999551 0.306661528724 0.0634290703896} Si1 1 0.0 1
14 {} {0.848040824553 0.385030308827 0.44473581504} Si2 2 0.0 1
14 {} {0.0976898729631 0.306686317809 0.193198043087} Si3 3 0.0 1
14 {} {0.0979706799771 0.382916994756 0.318094691862} Si4 4 0.0 1
14 {} {0.853435555473 0.540655941081 0.434798800503} Si5 5 0.0 1
14 {} {0.103427156091 0.537170346862 0.308924132627} Si6 6 0.0 1
14 {} {0.849292328672 0.45799454912 0.0649382196244} Si7 7 0.0 1
14 {} {0.844257554018 0.228855584011 0.441946880897} Si8 8 0.0 1
14 {} {0.0991505351295 0.458174514366 0.193100873439} Si9 9 0.0 1
14 {} {0.0942796902719 0.228207595977 0.314253786197} Si10 10 0.0 1
8 {} {0.364162106988 0.59340911724 0.517919940211} O1 11 0.0 1
14 {} {0.345476057087 0.657305051024 0.521114825084} Si11 12 0.0 1
8 {} {0.111459384073 0.589532173642 0.212956685453} O2 13 0.0 1
1 {} {0.0116779073535 0.593064819309 0.152596086703} H1 14 0.0 1
8 {} {0.333400449049 0.177636082729 0.541587439173} O3 15 0.0 1
1 {} {0.932654235704 0.174517701554 0.601972847498} H2 16 0.0 1
8 {} {0.0832101494705 0.176555378559 0.216022835147} O4 17 0.0 1
1 {} {0.18223615688 0.173092514046 0.155851495176} H3 18 0.0 1
14 {} {0.847733052912 0.307307207821 0.564248022147} Si12 19 0.0 1
14 {} {0.849068685015 0.383021288557 0.938963395094} Si13 20 0.0 1
14 {} {0.097823303621 0.307377924792 0.693089749267} Si14 21 0.0 1
14 {} {0.0989296852947 0.385281196329 0.812089841221} Si15 22 0.0 1
14 {} {0.849357467797 0.536807729848 0.948685206442} Si16 23 0.0 1
14 {} {0.0983768103827 0.540582764589 0.822590529713} Si17 24 0.0 1
14 {} {0.849739837178 0.463891245006 0.562989752122} Si18 25 0.0 1
14 {} {0.844200179316 0.228108209843 0.942712453235} Si19 26 0.0 1
14 {} {0.098633800208 0.464107665517 0.693355314413} Si20 27 0.0 1
14 {} {0.094212976669 0.228869028823 0.815015039254} Si21 28 0.0 1
8 {} {0.360969222474 0.588579375404 0.0460823325961} O5 29 0.0 1
1 {} {0.261270338592 0.593138090859 0.106048096152} H4 30 0.0 1
8 {} {0.112332872346 0.596478470423 0.742045137538} O6 31 0.0 1
1 {} {0.0162874944948 0.621416861216 0.740095028762} H5 32 0.0 1
8 {} {0.333167003875 0.176435724274 0.0410968712113} O7 33 0.0 1
1 {} {0.932330329307 0.173155660179 0.101393968411} H6 34 0.0 1
8 {} {0.0834037645354 0.177863680338 0.714970896168} O8 35 0.0 1
1 {} {0.182752199073 0.174531731632 0.654874040046} H7 36 0.0 1
14 {} {0.347623766192 0.306612647497 0.0634420060758} Si22 37 0.0 1
14 {} {0.348374434202 0.384871989673 0.444413624442} Si23 38 0.0 1
14 {} {0.597736948856 0.306553049717 0.192988232663} Si24 39 0.0 1
14 {} {0.598451481245 0.382757822422 0.317781558848} Si25 40 0.0 1
14 {} {0.355655614118 0.53913577906 0.433229161614} Si26 41 0.0 1
14 {} {0.605134866276 0.536921800609 0.3073826833} Si27 42 0.0 1
14 {} {0.34873872086 0.457867727713 0.0655458633284} Si28 43 0.0 1
14 {} {0.344410174203 0.228764578597 0.441901089845} Si29 44 0.0 1
14 {} {0.599589606647 0.457922215359 0.192450079657} Si30 45 0.0 1
14 {} {0.594346419153 0.228094902415 0.314041891568} Si31 46 0.0 1
8 {} {0.842700297887 0.595770172595 0.517371889428} O9 47 0.0 1
1 {} {0.939902186795 0.620852134884 0.518366881209} H8 48 0.0 1
8 {} {0.613608276412 0.588796034754 0.210500922858} O10 49 0.0 1
1 {} {0.512428512753 0.592828610752 0.151369061528} H9 50 0.0 1
8 {} {0.833357411966 0.177784813742 0.541786597187} O11 51 0.0 1
1 {} {0.432618834958 0.174362278968 0.601814056424} H10 52 0.0 1
8 {} {0.583386971908 0.176407994387 0.215907834279} O12 53 0.0 1
1 {} {0.682324075035 0.172998358474 0.155639859924} H11 54 0.0 1
14 {} {0.347894119243 0.307203363679 0.564256314298} Si32 55 0.0 1
14 {} {0.348453265721 0.383017547684 0.939224743409} Si33 56 0.0 1
14 {} {0.597834429663 0.307394231758 0.693275967234} Si34 57 0.0 1
14 {} {0.598746535954 0.385222050352 0.812620343877} Si35 58 0.0 1
14 {} {0.34717400499 0.536533820949 0.949898747293} Si36 59 0.0 1
14 {} {0.596577273768 0.538937120111 0.824530941507} Si37 60 0.0 1
14 {} {0.349091312312 0.463457212735 0.563788117511} Si38 61 0.0 1
14 {} {0.344056894225 0.228060619408 0.942800511532} Si39 62 0.0 1
14 {} {0.59961036513 0.463666852087 0.692773005771} Si40 63 0.0 1
14 {} {0.594113075192 0.228860883642 0.815149225596} Si41 64 0.0 1
8 {} {0.862005312309 0.589152146927 0.0444160098405} O13 65 0.0 1
1 {} {0.761958759606 0.593189088938 0.104718958894} H12 66 0.0 1
8 {} {0.591454698373 0.59404933031 0.742692029942} O14 67 0.0 1
14 {} {0.604143220396 0.658097970544 0.740898661467} Si42 68 0.0 1
8 {} {0.833412138278 0.176506974193 0.0410749408529} O15 69 0.0 1
1 {} {0.432211994991 0.173010445554 0.101273889808} H13 70 0.0 1
8 {} {0.583333948779 0.17788636209 0.715030909269} O16 71 0.0 1
1 {} {0.682697180568 0.174607203005 0.654911694788} H14 72 0.0 1
7 {} {0.46958788482 0.684022501065 0.633563800539} N 73 0.0 1
1 {} {0.458220924226 0.724911457092 0.640086972765} H16 74 0.0 1
9 {} {0.808156321835 0.672226254134 0.721496541799} F4 75 0.0 1
9 {} {0.391427566234 0.680019239392 0.387626549149} F5 76 0.0 1
9 {} {0.561989816086 0.681122747284 0.874881438246} F3 77 0.0 1
9 {} {0.140336011044 0.670706910028 0.537419980083} F1 78 0.0 1
9 {} {0.42317868125 0.793394137316 0.666548922033} F2 79 0.0 1
9 {} {0.577752666032 0.795454552519 0.565570666217} 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
@data
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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