iterations/neb0_image07_iter28.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849090547612 0.307658031567 0.0627038998649} Si1 1 0.0 1
14 {} {0.849645929418 0.38523338971 0.444500315317} Si2 2 0.0 1
14 {} {0.0990078792969 0.307387694062 0.192648585448} Si3 3 0.0 1
14 {} {0.0989925436589 0.383476526627 0.317542580984} Si4 4 0.0 1
14 {} {0.857998276004 0.541940767928 0.437696176598} Si5 5 0.0 1
14 {} {0.10342406013 0.537671313175 0.306488616912} Si6 6 0.0 1
14 {} {0.847715778082 0.458911208773 0.0661627580066} Si7 7 0.0 1
14 {} {0.845457362424 0.229741838686 0.442164796049} Si8 8 0.0 1
14 {} {0.0993869134329 0.458612614645 0.192319979263} Si9 9 0.0 1
14 {} {0.0952558943573 0.228995782155 0.313800350176} Si10 10 0.0 1
8 {} {0.357471551414 0.59645119424 0.516081682387} O1 11 0.0 1
14 {} {0.338896701856 0.660133674049 0.52037453069} Si11 12 0.0 1
8 {} {0.112340356675 0.589606768835 0.209987576525} O2 13 0.0 1
1 {} {0.0126952702661 0.593808159879 0.149920934933} H1 14 0.0 1
8 {} {0.334475991012 0.17801292145 0.540628224003} O3 15 0.0 1
1 {} {0.933409559878 0.175158946637 0.601230010515} H2 16 0.0 1
8 {} {0.0841558226655 0.177250561523 0.215968287392} O4 17 0.0 1
1 {} {0.183146572136 0.173764258571 0.15584157804} H3 18 0.0 1
14 {} {0.849581093298 0.307988140379 0.564862429509} Si12 19 0.0 1
14 {} {0.849397867241 0.384359334327 0.939232588909} Si13 20 0.0 1
14 {} {0.0992929341408 0.308988833376 0.694356469322} Si14 21 0.0 1
14 {} {0.100071198974 0.387364744223 0.812926537158} Si15 22 0.0 1
14 {} {0.850745869945 0.537135402604 0.94977799183} Si16 23 0.0 1
14 {} {0.100958485809 0.542299358151 0.823261475055} Si17 24 0.0 1
14 {} {0.850896121422 0.464240017507 0.560766984136} Si18 25 0.0 1
14 {} {0.845482392104 0.228996701183 0.94260837123} Si19 26 0.0 1
14 {} {0.100211180576 0.465752862902 0.69131832741} Si20 27 0.0 1
14 {} {0.0956052466681 0.230083818381 0.814898866362} Si21 28 0.0 1
8 {} {0.363696076151 0.589162855039 0.0464850328662} O5 29 0.0 1
1 {} {0.263267671377 0.593764907395 0.105974904392} H4 30 0.0 1
8 {} {0.122655917686 0.602565699636 0.776585723896} O6 31 0.0 1
1 {} {0.0758274869217 0.624812269767 0.710154573357} H5 32 0.0 1
8 {} {0.334349942541 0.177427027364 0.0410588695827} O7 33 0.0 1
1 {} {0.933396617858 0.173912566598 0.101102377892} H6 34 0.0 1
8 {} {0.0845282907706 0.179402480197 0.714116662835} O8 35 0.0 1
1 {} {0.184014831746 0.175728243176 0.654310552535} H7 36 0.0 1
14 {} {0.349113216572 0.307646683179 0.0628028841068} Si22 37 0.0 1
14 {} {0.349699519699 0.384951239481 0.443590174141} Si23 38 0.0 1
14 {} {0.599169720462 0.307827309365 0.192638712514} Si24 39 0.0 1
14 {} {0.600249273004 0.383796025684 0.31802076481} Si25 40 0.0 1
14 {} {0.353756109663 0.541609493231 0.434622464142} Si26 41 0.0 1
14 {} {0.606664135721 0.540089044051 0.31058587038} Si27 42 0.0 1
14 {} {0.352751592011 0.458873190493 0.0679324093052} Si28 43 0.0 1
14 {} {0.345238134237 0.229474974753 0.441998149644} Si29 44 0.0 1
14 {} {0.601717590898 0.460166027289 0.197232593654} Si30 45 0.0 1
14 {} {0.595402133791 0.229375173089 0.313916552166} Si31 46 0.0 1
8 {} {0.862574891451 0.592453427357 0.53421399334} O9 47 0.0 1
1 {} {0.947875310185 0.62139112614 0.526975991168} H8 48 0.0 1
8 {} {0.614536322479 0.591079372475 0.211656311586} O10 49 0.0 1
1 {} {0.514478094659 0.594538687571 0.151360479083} H9 50 0.0 1
8 {} {0.834245614174 0.178370459076 0.541019241371} O11 51 0.0 1
1 {} {0.433500676242 0.174681199288 0.600877152163} H10 52 0.0 1
8 {} {0.584574247542 0.177687061155 0.215910149006} O12 53 0.0 1
1 {} {0.683506992512 0.174135338345 0.155743487891} H11 54 0.0 1
14 {} {0.348804939455 0.30774943609 0.564686814961} Si32 55 0.0 1
14 {} {0.350503506335 0.384486347101 0.939827649219} Si33 56 0.0 1
14 {} {0.599136138773 0.30839652634 0.693540399066} Si34 57 0.0 1
14 {} {0.599912185767 0.386471233456 0.812109429931} Si35 58 0.0 1
14 {} {0.350917374061 0.536882759988 0.951721907014} Si36 59 0.0 1
14 {} {0.599477059374 0.539848141802 0.823280828283} Si37 60 0.0 1
14 {} {0.350819424219 0.463949087137 0.561701162944} Si38 61 0.0 1
14 {} {0.345574374667 0.228992317909 0.942736001551} Si39 62 0.0 1
14 {} {0.601169963086 0.464704529021 0.691669640859} Si40 63 0.0 1
14 {} {0.595468414556 0.22971983602 0.814719644701} Si41 64 0.0 1
8 {} {0.861773895707 0.589810314747 0.0437858782124} O13 65 0.0 1
1 {} {0.763340971099 0.594020939577 0.104641512688} H12 66 0.0 1
8 {} {0.595992838285 0.595845975359 0.743910842925} O14 67 0.0 1
14 {} {0.599918766055 0.660282591841 0.744306878105} Si42 68 0.0 1
8 {} {0.834444591014 0.177436640456 0.0409297262159} O15 69 0.0 1
1 {} {0.433358187357 0.174001438477 0.101200564971} H13 70 0.0 1
8 {} {0.584349867532 0.17885172311 0.714487630119} O16 71 0.0 1
1 {} {0.683665867604 0.175441048305 0.654440903045} H14 72 0.0 1
7 {} {0.450361362274 0.686013935079 0.643762225893} N 73 0.0 1
1 {} {0.439525187418 0.750956380541 0.651873039796} H16 74 0.0 1
9 {} {0.794727196893 0.6789446303 0.720205578715} F4 75 0.0 1
9 {} {0.29182407554 0.677657354606 0.381822566881} F5 76 0.0 1
9 {} {0.546934106016 0.680387280665 0.87816169962} F3 77 0.0 1
9 {} {0.133236005104 0.666966740193 0.574780816597} F1 78 0.0 1
9 {} {0.434723390873 0.78834103121 0.661261391289} F2 79 0.0 1
9 {} {0.570483236559 0.692329313236 0.487729583797} 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
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
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@data
@end