./iterations/neb0_image08_iter66.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.84944650452 0.30766297749 0.0629102231794} Si1 1 0.0 1
14 {} {0.849806123984 0.385202623545 0.44460568573} Si2 2 0.0 1
14 {} {0.0994921059531 0.307450169497 0.192954190863} Si3 3 0.0 1
14 {} {0.099823578792 0.383495077462 0.318415074528} Si4 4 0.0 1
14 {} {0.859972316169 0.541805187027 0.438876927976} Si5 5 0.0 1
14 {} {0.105756361569 0.538365870049 0.306301391432} Si6 6 0.0 1
14 {} {0.851135596128 0.458653832595 0.0657033356894} Si7 7 0.0 1
14 {} {0.845573956734 0.22971608789 0.442245105315} Si8 8 0.0 1
14 {} {0.100670731067 0.458814175248 0.19428798041} Si9 9 0.0 1
14 {} {0.0954685946911 0.228974641532 0.313823525564} Si10 10 0.0 1
8 {} {0.362016631764 0.595193513019 0.51811378307} O1 11 0.0 1
14 {} {0.353490968191 0.662125457892 0.516507718996} Si11 12 0.0 1
8 {} {0.111860434917 0.589629968241 0.209006326571} O2 13 0.0 1
1 {} {0.0112754905041 0.593689385601 0.149358508397} H1 14 0.0 1
8 {} {0.334638934011 0.178460786545 0.540727372854} O3 15 0.0 1
1 {} {0.933562541686 0.175081957512 0.601174439787} H2 16 0.0 1
8 {} {0.0843656297995 0.177274052987 0.215983781375} O4 17 0.0 1
1 {} {0.183320918059 0.173700784314 0.155797106549} H3 18 0.0 1
14 {} {0.849706895003 0.307973515482 0.565002505281} Si12 19 0.0 1
14 {} {0.850312095573 0.384184300558 0.938528377917} Si13 20 0.0 1
14 {} {0.0998744495547 0.309232273739 0.694111196602} Si14 21 0.0 1
14 {} {0.100400977763 0.387805858652 0.812036044269} Si15 22 0.0 1
14 {} {0.850704028721 0.537480699694 0.951003744161} Si16 23 0.0 1
14 {} {0.102407489415 0.543051647159 0.823301787644} Si17 24 0.0 1
14 {} {0.850859966134 0.464112877096 0.561637848652} Si18 25 0.0 1
14 {} {0.845654794302 0.22898930649 0.942651856452} Si19 26 0.0 1
14 {} {0.100495487773 0.466776499613 0.691948725853} Si20 27 0.0 1
14 {} {0.0958734693081 0.230194149677 0.814784014586} Si21 28 0.0 1
8 {} {0.364236079731 0.588814497288 0.0474876520041} O5 29 0.0 1
1 {} {0.263278126736 0.594231977436 0.106323080473} H4 30 0.0 1
8 {} {0.126088261625 0.60321558403 0.777027855417} O6 31 0.0 1
1 {} {0.0910002660778 0.623782226807 0.70335692773} H5 32 0.0 1
8 {} {0.334462272496 0.177427277559 0.0410852109291} O7 33 0.0 1
1 {} {0.933551088339 0.173818573063 0.101028694115} H6 34 0.0 1
8 {} {0.0846411753299 0.179514835528 0.714104666822} O8 35 0.0 1
1 {} {0.18414562788 0.175743706782 0.65429060289} H7 36 0.0 1
14 {} {0.349204334936 0.307561434182 0.0628162351538} Si22 37 0.0 1
14 {} {0.34954299808 0.386110711447 0.444775498122} Si23 38 0.0 1
14 {} {0.599115893755 0.30782245098 0.192956284464} Si24 39 0.0 1
14 {} {0.59968897178 0.3838861092 0.318636748925} Si25 40 0.0 1
14 {} {0.357405796145 0.542420910495 0.434988546649} Si26 41 0.0 1
14 {} {0.610007198324 0.539477063173 0.307913876698} Si27 42 0.0 1
14 {} {0.352124772869 0.458288604611 0.0679884329188} Si28 43 0.0 1
14 {} {0.345424592998 0.229876412113 0.442085554707} Si29 44 0.0 1
14 {} {0.60329116163 0.459482091949 0.195189715715} Si30 45 0.0 1
14 {} {0.595505959454 0.229289425383 0.313890720872} Si31 46 0.0 1
8 {} {0.870086344461 0.591336180516 0.535793250475} O9 47 0.0 1
1 {} {0.94201504167 0.623169982365 0.521676136688} H8 48 0.0 1
8 {} {0.616296901612 0.590851591742 0.210851186473} O10 49 0.0 1
1 {} {0.514058166786 0.595028570177 0.15259727449} H9 50 0.0 1
8 {} {0.834398569442 0.17831389369 0.540930851615} O11 51 0.0 1
1 {} {0.433840464456 0.174795697772 0.600749583593} H10 52 0.0 1
8 {} {0.584655277188 0.177649830396 0.215843096363} O12 53 0.0 1
1 {} {0.683648466279 0.174071238134 0.155680656496} H11 54 0.0 1
14 {} {0.349139999372 0.308447931278 0.564199051806} Si32 55 0.0 1
14 {} {0.349966204014 0.384203523741 0.939340827198} Si33 56 0.0 1
14 {} {0.599004616945 0.30844771072 0.693543034151} Si34 57 0.0 1
14 {} {0.599751761855 0.38653649575 0.812394767605} Si35 58 0.0 1
14 {} {0.351727333753 0.536598219455 0.953563816162} Si36 59 0.0 1
14 {} {0.598981588481 0.540827698007 0.82166941242} Si37 60 0.0 1
14 {} {0.350346522526 0.465208342243 0.561503527905} Si38 61 0.0 1
14 {} {0.345764967355 0.228937184614 0.94276448312} Si39 62 0.0 1
14 {} {0.600189704179 0.464858710708 0.691711736365} Si40 63 0.0 1
14 {} {0.595548683471 0.229687998935 0.814593275066} Si41 64 0.0 1
8 {} {0.860880033401 0.589816462134 0.0448976602816} O13 65 0.0 1
1 {} {0.761225753465 0.5946996781 0.105468414585} H12 66 0.0 1
8 {} {0.594422132376 0.596396135975 0.746240362057} O14 67 0.0 1
14 {} {0.588351465749 0.661866232663 0.747858900912} Si42 68 0.0 1
8 {} {0.834577195805 0.177426546229 0.0408693020967} O15 69 0.0 1
1 {} {0.433495715723 0.173925284344 0.101233383522} H13 70 0.0 1
8 {} {0.584619845001 0.178806386374 0.714479909886} O16 71 0.0 1
1 {} {0.68393835692 0.175299268608 0.654409719443} H14 72 0.0 1
7 {} {0.435835252184 0.688215162593 0.653386787293} N 73 0.0 1
1 {} {0.431837483756 0.753666768192 0.66069186616} H16 74 0.0 1
9 {} {0.78268064051 0.680314300102 0.716632982013} F4 75 0.0 1
9 {} {0.275171646805 0.68144597121 0.384706763056} F5 76 0.0 1
9 {} {0.552016280408 0.678193631857 0.888024578425} F3 77 0.0 1
9 {} {0.140221431135 0.662404188622 0.57402721151} F1 78 0.0 1
9 {} {0.436042660506 0.792657704293 0.65920943729} F2 79 0.0 1
9 {} {0.560624569271 0.674468220964 0.464963217247} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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@data
@end