iterations/neb0_image09_iter13.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849578562054 0.308083518644 0.0623321370447} Si1 1 0.0 1
14 {} {0.850268562954 0.385392653805 0.444242517388} Si2 2 0.0 1
14 {} {0.0995210391324 0.307736881536 0.192314830112} Si3 3 0.0 1
14 {} {0.0997577887972 0.383675248485 0.317586638829} Si4 4 0.0 1
14 {} {0.860750609225 0.543173923486 0.439505610129} Si5 5 0.0 1
14 {} {0.102936097931 0.53772875232 0.304629533382} Si6 6 0.0 1
14 {} {0.846804234536 0.459288584267 0.0667682034564} Si7 7 0.0 1
14 {} {0.845973710593 0.230136377084 0.442241833771} Si8 8 0.0 1
14 {} {0.0992928752553 0.458705858641 0.191902765662} Si9 9 0.0 1
14 {} {0.0956810385865 0.229333312203 0.313602506859} Si10 10 0.0 1
8 {} {0.323506952923 0.590076195585 0.528928506218} O1 11 0.0 1
14 {} {0.345542607995 0.657403440484 0.519462405262} Si11 12 0.0 1
8 {} {0.11325879998 0.589601862428 0.208340965481} O2 13 0.0 1
1 {} {0.0131702766246 0.594449964074 0.148673013671} H1 14 0.0 1
8 {} {0.334842288411 0.178096076068 0.540220713048} O3 15 0.0 1
1 {} {0.933725601967 0.175389965629 0.60091881772} H2 16 0.0 1
8 {} {0.0845665209937 0.177567281801 0.215930242222} O4 17 0.0 1
1 {} {0.183553718088 0.174027616538 0.15581130128} H3 18 0.0 1
14 {} {0.850314673404 0.308374616379 0.565134725373} Si12 19 0.0 1
14 {} {0.849341671323 0.384858978607 0.938961322027} Si13 20 0.0 1
14 {} {0.099876820013 0.309779506117 0.694838158491} Si14 21 0.0 1
14 {} {0.100807371471 0.388466364201 0.813227355636} Si15 22 0.0 1
14 {} {0.852690082163 0.537700173779 0.950817476453} Si16 23 0.0 1
14 {} {0.104316665777 0.542313577307 0.821151782983} Si17 24 0.0 1
14 {} {0.851473051226 0.464509669816 0.560004209985} Si18 25 0.0 1
14 {} {0.845976745207 0.229380230387 0.942479341048} Si19 26 0.0 1
14 {} {0.101436783936 0.46662912037 0.690123334373} Si20 27 0.0 1
14 {} {0.0961418043709 0.230622050157 0.814936789209} Si21 28 0.0 1
8 {} {0.363653857162 0.589647375641 0.0466799397177} O5 29 0.0 1
1 {} {0.263399760444 0.594228732882 0.107138225723} H4 30 0.0 1
8 {} {0.109395248748 0.604344803694 0.780627001725} O6 31 0.0 1
1 {} {0.107915032962 0.627151298115 0.705921581198} H5 32 0.0 1
8 {} {0.33489580911 0.177911442311 0.0410531188236} O7 33 0.0 1
1 {} {0.93387016269 0.174237394175 0.100991929108} H6 34 0.0 1
8 {} {0.0850776426665 0.180112206907 0.713804201158} O8 35 0.0 1
1 {} {0.184596044458 0.176228831884 0.654055236387} H7 36 0.0 1
14 {} {0.34968755673 0.308119032173 0.0624956654281} Si22 37 0.0 1
14 {} {0.350375907722 0.384659321834 0.443322008756} Si23 38 0.0 1
14 {} {0.599714675367 0.308356489117 0.192325948061} Si24 39 0.0 1
14 {} {0.60081576969 0.384390918779 0.317872376879} Si25 40 0.0 1
14 {} {0.348968130132 0.539971988544 0.435388244323} Si26 41 0.0 1
14 {} {0.60670868059 0.543080601948 0.313902849272} Si27 42 0.0 1
14 {} {0.354593474394 0.459025657977 0.0692476380325} Si28 43 0.0 1
14 {} {0.345489553576 0.229731630129 0.442133218652} Si29 44 0.0 1
14 {} {0.602281546109 0.461964753612 0.200864148983} Si30 45 0.0 1
14 {} {0.595807092196 0.22990282932 0.313898255251} Si31 46 0.0 1
8 {} {0.874232385103 0.591086306438 0.540906851276} O9 47 0.0 1
1 {} {0.953973643732 0.621600743817 0.536198773931} H8 48 0.0 1
8 {} {0.617741138645 0.591396225116 0.20845047609} O10 49 0.0 1
1 {} {0.515407422757 0.595830538164 0.150372873271} H9 50 0.0 1
8 {} {0.834577940091 0.178653158572 0.540712417656} O11 51 0.0 1
1 {} {0.43380561919 0.174767606504 0.600518059884} H10 52 0.0 1
8 {} {0.58505186876 0.178241873302 0.215900186215} O12 53 0.0 1
1 {} {0.684037559913 0.174597407562 0.155801441898} H11 54 0.0 1
14 {} {0.349067706882 0.30787945883 0.564886752151} Si32 55 0.0 1
14 {} {0.351654714708 0.385009162064 0.93961898448} Si33 56 0.0 1
14 {} {0.599548521282 0.308825627538 0.693490498857} Si34 57 0.0 1
14 {} {0.600414520976 0.387015013044 0.8118931463} Si35 58 0.0 1
14 {} {0.354499739345 0.53721062123 0.953662355977} Si36 59 0.0 1
14 {} {0.601218655901 0.541702082556 0.818568976608} Si37 60 0.0 1
14 {} {0.351689036273 0.463097377807 0.560465175954} Si38 61 0.0 1
14 {} {0.346215193462 0.229404625175 0.942654297373} Si39 62 0.0 1
14 {} {0.601609696255 0.46510891072 0.690443283476} Si40 63 0.0 1
14 {} {0.595989858011 0.230120215084 0.814619105} Si41 64 0.0 1
8 {} {0.861995824848 0.590290506157 0.0434780238414} O13 65 0.0 1
1 {} {0.763306896924 0.59436976444 0.105716746709} H12 66 0.0 1
8 {} {0.595552160177 0.597051166162 0.742772090017} O14 67 0.0 1
14 {} {0.593649268503 0.662484562087 0.742381432482} Si42 68 0.0 1
8 {} {0.834888914078 0.177887446966 0.040874893118} O15 69 0.0 1
1 {} {0.433913857922 0.174403403246 0.101170123359} H13 70 0.0 1
8 {} {0.584756516563 0.179336819566 0.714253258569} O16 71 0.0 1
1 {} {0.684087233804 0.175802363396 0.654235078066} H14 72 0.0 1
7 {} {0.451212463372 0.688208525543 0.640335221109} N 73 0.0 1
1 {} {0.441820276353 0.752322160516 0.646593538437} H16 74 0.0 1
9 {} {0.790429565209 0.680857627425 0.721566635049} F4 75 0.0 1
9 {} {0.267896280468 0.682626243641 0.393259425221} F5 76 0.0 1
9 {} {0.539792397903 0.680272527073 0.878505225513} F3 77 0.0 1
9 {} {0.139385925938 0.662915935115 0.58773699085} F1 78 0.0 1
9 {} {0.436510169477 0.790270989251 0.662158199359} F2 79 0.0 1
9 {} {0.553756806904 0.658220205318 0.453242175634} F6 80 0.0 1
@end
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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}}}
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@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end