iterations/neb0_image01_iter60.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 {} {0.847974231163 0.306746897154 0.0634147246696} Si1 1 0.0 1
14 {} {0.848010893778 0.385107979456 0.444820365121} Si2 2 0.0 1
14 {} {0.097801706409 0.306765070841 0.193345443916} Si3 3 0.0 1
14 {} {0.0978503671298 0.383051854515 0.318112895893} Si4 4 0.0 1
14 {} {0.853509988598 0.540664065414 0.435170149733} Si5 5 0.0 1
14 {} {0.102816976263 0.537065261774 0.308571307539} Si6 6 0.0 1
14 {} {0.850062876331 0.45822469122 0.0646758060871} Si7 7 0.0 1
14 {} {0.844397638969 0.228887043122 0.442002597294} Si8 8 0.0 1
14 {} {0.098923573641 0.458191341414 0.193106075748} Si9 9 0.0 1
14 {} {0.0944235054859 0.228223130019 0.314252585587} Si10 10 0.0 1
8 {} {0.361685209003 0.592938857608 0.517950052903} O1 11 0.0 1
14 {} {0.344748721814 0.656950753054 0.521380666529} Si11 12 0.0 1
8 {} {0.111225764494 0.589575163078 0.213126950505} O2 13 0.0 1
1 {} {0.011518828052 0.593117130073 0.152774330106} H1 14 0.0 1
8 {} {0.333690062206 0.177700221196 0.541543802718} O3 15 0.0 1
1 {} {0.932881456012 0.174500970433 0.601862537378} H2 16 0.0 1
8 {} {0.0834593459095 0.176580842218 0.216013959351} O4 17 0.0 1
1 {} {0.18243827696 0.173110279889 0.155800365418} H3 18 0.0 1
14 {} {0.847924342768 0.307370366654 0.564245216755} Si12 19 0.0 1
14 {} {0.849187924594 0.38320209281 0.939094962564} Si13 20 0.0 1
14 {} {0.0981337085158 0.307509831326 0.693174833552} Si14 21 0.0 1
14 {} {0.0989611658669 0.385386814394 0.812053580729} Si15 22 0.0 1
14 {} {0.85029105106 0.536929409661 0.949055429076} Si16 23 0.0 1
14 {} {0.098953780942 0.540688593521 0.82269457621} Si17 24 0.0 1
14 {} {0.849660073257 0.463857426297 0.563127103276} Si18 25 0.0 1
14 {} {0.84435059531 0.228134602254 0.942663308157} Si19 26 0.0 1
14 {} {0.0986469511587 0.464061251689 0.69328080217} Si20 27 0.0 1
14 {} {0.0943949464524 0.228911114269 0.814909570236} Si21 28 0.0 1
8 {} {0.360962485839 0.588622846345 0.0462646445297} O5 29 0.0 1
1 {} {0.261384299141 0.593253871935 0.10624014487} H4 30 0.0 1
8 {} {0.111197755328 0.596276168914 0.742849574834} O6 31 0.0 1
1 {} {0.0137881754185 0.62145212301 0.740988990877} H5 32 0.0 1
8 {} {0.333415492776 0.176451413736 0.0410414382851} O7 33 0.0 1
1 {} {0.932540190092 0.173168679204 0.101297574402} H6 34 0.0 1
8 {} {0.0836609047972 0.177883373091 0.714953364212} O8 35 0.0 1
1 {} {0.182992461232 0.174536127018 0.654849010674} H7 36 0.0 1
14 {} {0.347752495508 0.306646470247 0.0635070861088} Si22 37 0.0 1
14 {} {0.348295981484 0.384917995786 0.444404923694} Si23 38 0.0 1
14 {} {0.59785694144 0.30666326093 0.193169067912} Si24 39 0.0 1
14 {} {0.598414558342 0.382997961899 0.317684535678} Si25 40 0.0 1
14 {} {0.355159669464 0.53882903036 0.432800074649} Si26 41 0.0 1
14 {} {0.605670746794 0.536858808199 0.307133194739} Si27 42 0.0 1
14 {} {0.348661058077 0.457817985107 0.0658924861998} Si28 43 0.0 1
14 {} {0.344559403524 0.228844112215 0.441952486391} Si29 44 0.0 1
14 {} {0.600309152111 0.458000107761 0.191924878727} Si30 45 0.0 1
14 {} {0.594485001435 0.228154203224 0.314093686474} Si31 46 0.0 1
8 {} {0.843062907359 0.595653074719 0.517704409461} O9 47 0.0 1
1 {} {0.939541518699 0.621006028671 0.517490967553} H8 48 0.0 1
8 {} {0.613660304892 0.588984368901 0.210915817776} O10 49 0.0 1
1 {} {0.512398413001 0.592956596393 0.151876247718} H9 50 0.0 1
8 {} {0.833573744976 0.177776621214 0.541701190712} O11 51 0.0 1
1 {} {0.432923425207 0.174399854823 0.601737643982} H10 52 0.0 1
8 {} {0.58356271356 0.176462848875 0.215964319156} O12 53 0.0 1
1 {} {0.682517555461 0.173052026648 0.155717971832} H11 54 0.0 1
14 {} {0.348078248904 0.307314614101 0.564132222144} Si32 55 0.0 1
14 {} {0.348485295259 0.383058952142 0.939348180633} Si33 56 0.0 1
14 {} {0.597990888015 0.307409600663 0.693289999967} Si34 57 0.0 1
14 {} {0.598821218078 0.385132881606 0.812703535242} Si35 58 0.0 1
14 {} {0.347857152223 0.536484027942 0.950437758917} Si36 59 0.0 1
14 {} {0.597496004487 0.538602386401 0.824978887843} Si37 60 0.0 1
14 {} {0.349004546107 0.463224874541 0.563881798403} Si38 61 0.0 1
14 {} {0.344239803662 0.228083697734 0.942778760928} Si39 62 0.0 1
14 {} {0.599503200051 0.463405315957 0.692802285322} Si40 63 0.0 1
14 {} {0.594310479413 0.228884649488 0.815024525782} Si41 64 0.0 1
8 {} {0.861796403509 0.589421298514 0.0442635014215} O13 65 0.0 1
1 {} {0.761794955287 0.593330703579 0.104546155179} H12 66 0.0 1
8 {} {0.592013917683 0.593579585744 0.74317228752} O14 67 0.0 1
14 {} {0.602954800476 0.657715436343 0.741389629307} Si42 68 0.0 1
8 {} {0.833607904316 0.176531544282 0.0410018500794} O15 69 0.0 1
1 {} {0.432413008143 0.173045623647 0.101264363453} H13 70 0.0 1
8 {} {0.583604273392 0.177878253995 0.715033891987} O16 71 0.0 1
1 {} {0.682952221419 0.174588090664 0.654913193139} H14 72 0.0 1
7 {} {0.467341697192 0.683696260922 0.634733832823} N 73 0.0 1
1 {} {0.457008600251 0.724649324043 0.64060699822} H16 74 0.0 1
9 {} {0.806460978998 0.672032483735 0.720872356442} F4 75 0.0 1
9 {} {0.39133341717 0.680384110611 0.388283749015} F5 76 0.0 1
9 {} {0.562128070372 0.680874474095 0.875623079684} F3 77 0.0 1
9 {} {0.139306014732 0.670154428911 0.535647771361} F1 78 0.0 1
9 {} {0.425369852108 0.793616809005 0.664760634877} F2 79 0.0 1
9 {} {0.579898429296 0.796215882457 0.562380319528} 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