iterations/neb0_image05_iter51.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848678371158 0.307404876861 0.0635304858098} Si1 1 0.0 1
14 {} {0.849409866714 0.385172396625 0.44409086613} Si2 2 0.0 1
14 {} {0.0986438914701 0.307276131955 0.192434677384} Si3 3 0.0 1
14 {} {0.09875115426 0.383455285128 0.318145855741} Si4 4 0.0 1
14 {} {0.855311874401 0.54048891312 0.43655635489} Si5 5 0.0 1
14 {} {0.102432235144 0.537327917109 0.307574839353} Si6 6 0.0 1
14 {} {0.8496556652 0.458995518195 0.0647734521502} Si7 7 0.0 1
14 {} {0.84513057057 0.229536069078 0.442014313161} Si8 8 0.0 1
14 {} {0.0992930171336 0.458572067095 0.191697947251} Si9 9 0.0 1
14 {} {0.0949842141193 0.228780282766 0.314083769499} Si10 10 0.0 1
8 {} {0.351262334955 0.591906147594 0.52012663455} O1 11 0.0 1
14 {} {0.328558589702 0.655291364943 0.517214522204} Si11 12 0.0 1
8 {} {0.111225266879 0.590182744755 0.2124771687} O2 13 0.0 1
1 {} {0.0122932220158 0.593123223841 0.151198001161} H1 14 0.0 1
8 {} {0.334342184229 0.177937864276 0.540820785062} O3 15 0.0 1
1 {} {0.933215110186 0.175081010038 0.601514019972} H2 16 0.0 1
8 {} {0.0840358622964 0.176946025274 0.216139899597} O4 17 0.0 1
1 {} {0.18284212741 0.173663582889 0.155801727478} H3 18 0.0 1
14 {} {0.849083033614 0.307875087932 0.56518152559} Si12 19 0.0 1
14 {} {0.849302261053 0.383898890431 0.938447059838} Si13 20 0.0 1
14 {} {0.0990712827833 0.308596579054 0.693411551359} Si14 21 0.0 1
14 {} {0.0997030918498 0.386899884719 0.813136133026} Si15 22 0.0 1
14 {} {0.850076015665 0.538142764989 0.947032989985} Si16 23 0.0 1
14 {} {0.104025698238 0.54185662362 0.824636485548} Si17 24 0.0 1
14 {} {0.850533277961 0.463792231822 0.563591586642} Si18 25 0.0 1
14 {} {0.845058115874 0.228755214147 0.94252914787} Si19 26 0.0 1
14 {} {0.0990536774509 0.465833531826 0.692532649833} Si20 27 0.0 1
14 {} {0.0952262334032 0.22966483719 0.815111201914} Si21 28 0.0 1
8 {} {0.363331656261 0.589164499155 0.0462945996841} O5 29 0.0 1
1 {} {0.263250671417 0.593505524023 0.105738148033} H4 30 0.0 1
8 {} {0.137469726564 0.600610261683 0.758821227297} O6 31 0.0 1
1 {} {0.0364405536394 0.620430311638 0.729957011516} H5 32 0.0 1
8 {} {0.334170739862 0.177033279702 0.0409282065664} O7 33 0.0 1
1 {} {0.933021445986 0.173773958857 0.101188289246} H6 34 0.0 1
8 {} {0.0844082355935 0.178738783456 0.714615022559} O8 35 0.0 1
1 {} {0.183613074683 0.175421982885 0.654449054473} H7 36 0.0 1
14 {} {0.348735630384 0.307418136095 0.0635593007408} Si22 37 0.0 1
14 {} {0.348824057499 0.385360512809 0.44368071538} Si23 38 0.0 1
14 {} {0.598698870876 0.307437763507 0.192485147499} Si24 39 0.0 1
14 {} {0.599531069768 0.383601617896 0.318560052093} Si25 40 0.0 1
14 {} {0.354061116598 0.537502322728 0.430956664757} Si26 41 0.0 1
14 {} {0.607240651887 0.53833136448 0.308789223783} Si27 42 0.0 1
14 {} {0.350889176028 0.458312851987 0.067704530304} Si28 43 0.0 1
14 {} {0.345026342497 0.229411699068 0.441847072324} Si29 44 0.0 1
14 {} {0.601419660682 0.459115346947 0.193178483344} Si30 45 0.0 1
14 {} {0.595089836254 0.228990534129 0.314211201328} Si31 46 0.0 1
8 {} {0.85187470938 0.593543749018 0.528960631316} O9 47 0.0 1
1 {} {0.940862979521 0.620843891903 0.518479686569} H8 48 0.0 1
8 {} {0.613300575177 0.590815538442 0.212961811446} O10 49 0.0 1
1 {} {0.513300276636 0.593384412612 0.152244139334} H9 50 0.0 1
8 {} {0.83417059278 0.178136717881 0.541159446507} O11 51 0.0 1
1 {} {0.433310342828 0.174768762761 0.601171028903} H10 52 0.0 1
8 {} {0.584336820223 0.177213948622 0.216109939949} O12 53 0.0 1
1 {} {0.68309631922 0.173915047436 0.155742568417} H11 54 0.0 1
14 {} {0.348643036066 0.307893985763 0.564749419961} Si32 55 0.0 1
14 {} {0.349647031496 0.383991655406 0.939024978447} Si33 56 0.0 1
14 {} {0.598708245223 0.308231434902 0.692898125258} Si34 57 0.0 1
14 {} {0.599237862196 0.386152168537 0.813001031275} Si35 58 0.0 1
14 {} {0.349536845217 0.536428466763 0.951576104866} Si36 59 0.0 1
14 {} {0.596230534896 0.53972690024 0.823829658109} Si37 60 0.0 1
14 {} {0.348969642672 0.463452232616 0.564620376735} Si38 61 0.0 1
14 {} {0.345168077742 0.228739831296 0.94265112527} Si39 62 0.0 1
14 {} {0.599988155444 0.46445606438 0.69102999634} Si40 63 0.0 1
14 {} {0.595035502566 0.229500900344 0.814934100284} Si41 64 0.0 1
8 {} {0.860868233216 0.590283250206 0.0441457403731} O13 65 0.0 1
1 {} {0.761894043866 0.593816793405 0.105200629695} H12 66 0.0 1
8 {} {0.589886556861 0.595759671278 0.74114143716} O14 67 0.0 1
14 {} {0.608663443445 0.658956962802 0.73611396153} Si42 68 0.0 1
8 {} {0.834235330513 0.17705890066 0.040821544736} O15 69 0.0 1
1 {} {0.432966868266 0.173799983277 0.101283615852} H13 70 0.0 1
8 {} {0.58424853551 0.178448261183 0.714823866717} O16 71 0.0 1
1 {} {0.683395022143 0.17526156818 0.654566768215} H14 72 0.0 1
7 {} {0.480627683619 0.685723695196 0.615705032341} N 73 0.0 1
1 {} {0.423609279035 0.754567552368 0.662062242929} H16 74 0.0 1
9 {} {0.804762837338 0.678261069525 0.717623406544} F4 75 0.0 1
9 {} {0.341931753876 0.679918085423 0.383003967041} F5 76 0.0 1
9 {} {0.543466273182 0.683818942027 0.862490667587} F3 77 0.0 1
9 {} {0.135706495614 0.670888561254 0.56191172042} F1 78 0.0 1
9 {} {0.41490083632 0.791726730565 0.681583331466} F2 79 0.0 1
9 {} {0.603041087513 0.714330757743 0.53385962357} 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