iterations/neb0_image01_iter16.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 {} {0.847811181832 0.306655398682 0.0634213189082} Si1 1 0.0 1
14 {} {0.848075878854 0.385019217433 0.444725774356} Si2 2 0.0 1
14 {} {0.0976416566208 0.306687918834 0.193225981213} Si3 3 0.0 1
14 {} {0.0980046635422 0.38291039588 0.318079612348} Si4 4 0.0 1
14 {} {0.853690788906 0.540674422149 0.434752565522} Si5 5 0.0 1
14 {} {0.103296549952 0.537101239805 0.308505599055} Si6 6 0.0 1
14 {} {0.849149277534 0.457897545459 0.0651544210105} Si7 7 0.0 1
14 {} {0.844146746548 0.22883338147 0.441996547688} Si8 8 0.0 1
14 {} {0.0990504205371 0.458105799307 0.193080481376} Si9 9 0.0 1
14 {} {0.0942154618671 0.228197275247 0.314245235106} Si10 10 0.0 1
8 {} {0.363153334947 0.593255819231 0.518511025247} O1 11 0.0 1
14 {} {0.348178666887 0.657735454289 0.520587418443} Si11 12 0.0 1
8 {} {0.11153480107 0.589490901234 0.212920868141} O2 13 0.0 1
1 {} {0.0117741055949 0.59308342593 0.152593537693} H1 14 0.0 1
8 {} {0.333288597527 0.177619019804 0.541591923556} O3 15 0.0 1
1 {} {0.932576166535 0.174525738843 0.602034508286} H2 16 0.0 1
8 {} {0.0831412949491 0.176554371957 0.216064496038} O4 17 0.0 1
1 {} {0.182153475886 0.173082111069 0.155878129405} H3 18 0.0 1
14 {} {0.847637707053 0.307314515461 0.564203552029} Si12 19 0.0 1
14 {} {0.849064631925 0.383025412758 0.938976576439} Si13 20 0.0 1
14 {} {0.0977211874943 0.307379931017 0.693134717364} Si14 21 0.0 1
14 {} {0.0989007870454 0.385279769464 0.811960434064} Si15 22 0.0 1
14 {} {0.849412555015 0.536620677824 0.949218160433} Si16 23 0.0 1
14 {} {0.0977686938872 0.540241593105 0.823108772002} Si17 24 0.0 1
14 {} {0.84970804524 0.463847868365 0.562909187145} Si18 25 0.0 1
14 {} {0.844120330099 0.228086370146 0.942800358995} Si19 26 0.0 1
14 {} {0.0986887494527 0.463902280472 0.692993855696} Si20 27 0.0 1
14 {} {0.0941110180681 0.228859762984 0.81500810436} Si21 28 0.0 1
8 {} {0.360656117045 0.588561359737 0.0459320242512} O5 29 0.0 1
1 {} {0.261129592093 0.593135737885 0.106135101311} H4 30 0.0 1
8 {} {0.110704796823 0.596342165957 0.742543786461} O6 31 0.0 1
1 {} {0.0178754387023 0.621886357496 0.738679257849} H5 32 0.0 1
8 {} {0.333101368801 0.176427281964 0.0410957044399} O7 33 0.0 1
1 {} {0.932235118897 0.173147113518 0.101465727271} H6 34 0.0 1
8 {} {0.0833312494567 0.177860953323 0.715016873279} O8 35 0.0 1
1 {} {0.18265798806 0.174530988028 0.654888796965} H7 36 0.0 1
14 {} {0.347569592032 0.306612391168 0.0634468056569} Si22 37 0.0 1
14 {} {0.348408813641 0.384767791767 0.444380963104} Si23 38 0.0 1
14 {} {0.597672320776 0.306546103353 0.19299396705} Si24 39 0.0 1
14 {} {0.598474792155 0.382764116932 0.317704254689} Si25 40 0.0 1
14 {} {0.355357265596 0.53898173766 0.4332061353} Si26 41 0.0 1
14 {} {0.60537307704 0.536886071961 0.307126802135} Si27 42 0.0 1
14 {} {0.348680370235 0.457815192312 0.065566783721} Si28 43 0.0 1
14 {} {0.344335091196 0.228736620842 0.441955803722} Si29 44 0.0 1
14 {} {0.599460602606 0.457899923897 0.192539874501} Si30 45 0.0 1
14 {} {0.594267212951 0.228044552505 0.313978204385} Si31 46 0.0 1
8 {} {0.842402922 0.595774469786 0.516975864508} O9 47 0.0 1
1 {} {0.939750181509 0.620838151735 0.518864912248} H8 48 0.0 1
8 {} {0.613759840357 0.588677386509 0.210171610209} O10 49 0.0 1
1 {} {0.512453672579 0.592803280264 0.151144545755} H9 50 0.0 1
8 {} {0.83329182497 0.177781156141 0.541816508953} O11 51 0.0 1
1 {} {0.432466894683 0.174355661517 0.601864546997} H10 52 0.0 1
8 {} {0.583340777822 0.176366461197 0.215886302116} O12 53 0.0 1
1 {} {0.68224359204 0.172966540091 0.155564284961} H11 54 0.0 1
14 {} {0.347785979191 0.307183074446 0.564252881152} Si32 55 0.0 1
14 {} {0.348430231416 0.382997528957 0.939174421587} Si33 56 0.0 1
14 {} {0.597756608209 0.307378196034 0.693261182294} Si34 57 0.0 1
14 {} {0.598760796411 0.385172251045 0.812584718112} Si35 58 0.0 1
14 {} {0.347477407858 0.536496825443 0.950047846562} Si36 59 0.0 1
14 {} {0.596985847088 0.539056483713 0.824368276652} Si37 60 0.0 1
14 {} {0.349207608479 0.463199125796 0.563743428726} Si38 61 0.0 1
14 {} {0.343963160339 0.22804782628 0.942866177697} Si39 62 0.0 1
14 {} {0.599603265871 0.463564429221 0.692601660063} Si40 63 0.0 1
14 {} {0.594059311255 0.22885353611 0.815131232439} Si41 64 0.0 1
8 {} {0.862140568717 0.589056135239 0.0442598571873} O13 65 0.0 1
1 {} {0.762046944837 0.593057021265 0.104680346052} H12 66 0.0 1
8 {} {0.591135561061 0.594161277858 0.742578106621} O14 67 0.0 1
14 {} {0.604052254056 0.658448399823 0.74073149593} Si42 68 0.0 1
8 {} {0.833362876037 0.176481468105 0.0410880343712} O15 69 0.0 1
1 {} {0.432147757793 0.172993753468 0.101279301368} H13 70 0.0 1
8 {} {0.583247461958 0.177891685317 0.71505732774} O16 71 0.0 1
1 {} {0.682584168449 0.174618686948 0.654902453286} H14 72 0.0 1
7 {} {0.471459548649 0.684269972696 0.633166128455} N 73 0.0 1
1 {} {0.458164701159 0.726158384251 0.640357136332} H16 74 0.0 1
9 {} {0.807813448102 0.672131346428 0.721144236266} F4 75 0.0 1
9 {} {0.391021003309 0.680037278705 0.3871335081} F5 76 0.0 1
9 {} {0.561825651393 0.681022677223 0.874833752928} F3 77 0.0 1
9 {} {0.142491262414 0.670559763209 0.537932951985} F1 78 0.0 1
9 {} {0.42066548209 0.793266969796 0.668390116849} F2 79 0.0 1
9 {} {0.578836475396 0.795833025497 0.566056140614} 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