iterations/neb0_image08_iter55.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 {} {0.849401201249 0.307641459459 0.0628195917546} Si1 1 0.0 1
14 {} {0.849913534797 0.38516004597 0.444510276895} Si2 2 0.0 1
14 {} {0.0993865071295 0.307430522446 0.19282142442} Si3 3 0.0 1
14 {} {0.0996892448724 0.383451805403 0.318034120012} Si4 4 0.0 1
14 {} {0.859184550942 0.541907297732 0.438567671271} Si5 5 0.0 1
14 {} {0.10512517611 0.538301592941 0.306579888461} Si6 6 0.0 1
14 {} {0.850403555135 0.458641643301 0.0659864408795} Si7 7 0.0 1
14 {} {0.845569763617 0.229745809394 0.442240673693} Si8 8 0.0 1
14 {} {0.100404846098 0.458872759509 0.194146772194} Si9 9 0.0 1
14 {} {0.0954312810842 0.228996839789 0.313752392245} Si10 10 0.0 1
8 {} {0.36203347171 0.5950969176 0.518166534486} O1 11 0.0 1
14 {} {0.352999364035 0.661843043762 0.515845787022} Si11 12 0.0 1
8 {} {0.112194749755 0.58949815519 0.208972003356} O2 13 0.0 1
1 {} {0.011739316087 0.593784646576 0.149521429105} H1 14 0.0 1
8 {} {0.334661993952 0.178292059235 0.540628563175} O3 15 0.0 1
1 {} {0.933550054761 0.175121911778 0.601175058771} H2 16 0.0 1
8 {} {0.0843135061208 0.177286622689 0.215953273799} O4 17 0.0 1
1 {} {0.183294632843 0.173729257995 0.155795306051} H3 18 0.0 1
14 {} {0.849713198122 0.307982368982 0.564958877595} Si12 19 0.0 1
14 {} {0.849979838425 0.38420819739 0.938764779816} Si13 20 0.0 1
14 {} {0.0997559842818 0.30920840213 0.694241612575} Si14 21 0.0 1
14 {} {0.100416732723 0.387786511931 0.812393679224} Si15 22 0.0 1
14 {} {0.850886538921 0.537337441928 0.951034577985} Si16 23 0.0 1
14 {} {0.101912830522 0.54290668016 0.822843911852} Si17 24 0.0 1
14 {} {0.850889545047 0.464106240062 0.561476642963} Si18 25 0.0 1
14 {} {0.845609612878 0.229010286927 0.942648652983} Si19 26 0.0 1
14 {} {0.100582272233 0.466744117135 0.691697356892} Si20 27 0.0 1
14 {} {0.095808192514 0.230158974814 0.81485769248} Si21 28 0.0 1
8 {} {0.364196466831 0.588885385995 0.0470689031664} O5 29 0.0 1
1 {} {0.263551279618 0.594139665926 0.106256205734} H4 30 0.0 1
8 {} {0.122892129612 0.603611538517 0.778248224069} O6 31 0.0 1
1 {} {0.091057928492 0.624107747319 0.703979458083} H5 32 0.0 1
8 {} {0.334481537744 0.177484708802 0.0410815053083} O7 33 0.0 1
1 {} {0.933551237014 0.173866037986 0.101044106066} H6 34 0.0 1
8 {} {0.084628033186 0.179522105652 0.714056912304} O8 35 0.0 1
1 {} {0.184153855421 0.175746597415 0.65426235492} H7 36 0.0 1
14 {} {0.349191085101 0.307657511761 0.0627716183344} Si22 37 0.0 1
14 {} {0.349407058801 0.386099454823 0.444775475051} Si23 38 0.0 1
14 {} {0.599176697043 0.307794579928 0.192762310539} Si24 39 0.0 1
14 {} {0.59974126894 0.383785109503 0.318510470793} Si25 40 0.0 1
14 {} {0.35691768293 0.542276058808 0.434221143238} Si26 41 0.0 1
14 {} {0.609293184632 0.539615652976 0.308369702435} Si27 42 0.0 1
14 {} {0.352062974132 0.458459234391 0.0679025965362} Si28 43 0.0 1
14 {} {0.345414402409 0.229756944349 0.442073981808} Si29 44 0.0 1
14 {} {0.602822411835 0.459646187785 0.195751839813} Si30 45 0.0 1
14 {} {0.595530091247 0.229348015559 0.313867202475} Si31 46 0.0 1
8 {} {0.869313396454 0.591465548797 0.535837306034} O9 47 0.0 1
1 {} {0.944325192579 0.622835297385 0.523421994805} H8 48 0.0 1
8 {} {0.615862549575 0.590966549958 0.211142041973} O10 49 0.0 1
1 {} {0.514009600029 0.595006356683 0.152643409796} H9 50 0.0 1
8 {} {0.834384249702 0.17835190746 0.540928893499} O11 51 0.0 1
1 {} {0.433776532575 0.174728637569 0.600770380735} H10 52 0.0 1
8 {} {0.58466358754 0.177712020983 0.215838856985} O12 53 0.0 1
1 {} {0.683669807742 0.174131040847 0.155701188526} H11 54 0.0 1
14 {} {0.349077128056 0.308360090395 0.564233247594} Si32 55 0.0 1
14 {} {0.350167835169 0.384327106824 0.939528058405} Si33 56 0.0 1
14 {} {0.599097111394 0.308444439323 0.693582185676} Si34 57 0.0 1
14 {} {0.599698756614 0.386499605037 0.812432456893} Si35 58 0.0 1
14 {} {0.351632377469 0.536698383657 0.95305719608} Si36 59 0.0 1
14 {} {0.59946153145 0.54065296603 0.821447670038} Si37 60 0.0 1
14 {} {0.350477188864 0.46528724889 0.561085128155} Si38 61 0.0 1
14 {} {0.345780545605 0.22900167755 0.942775212556} Si39 62 0.0 1
14 {} {0.600265581225 0.464799556008 0.6915092394} Si40 63 0.0 1
14 {} {0.595569093546 0.229721388789 0.814621026312} Si41 64 0.0 1
8 {} {0.860977526398 0.589743954868 0.0446692375738} O13 65 0.0 1
1 {} {0.761633002358 0.594642912512 0.105314629748} H12 66 0.0 1
8 {} {0.596216583355 0.596316686363 0.745999229256} O14 67 0.0 1
14 {} {0.589314254217 0.661807969971 0.747989863653} Si42 68 0.0 1
8 {} {0.834557678026 0.177476559409 0.0409073978149} O15 69 0.0 1
1 {} {0.433497798696 0.173979748599 0.101235404664} H13 70 0.0 1
8 {} {0.584553757586 0.178869813627 0.714456055497} O16 71 0.0 1
1 {} {0.683870641419 0.175358880763 0.654398421743} H14 72 0.0 1
7 {} {0.436895260393 0.688506826032 0.652865502855} N 73 0.0 1
1 {} {0.434386556027 0.752981480858 0.659688130972} H16 74 0.0 1
9 {} {0.784330232234 0.679803902444 0.717531324006} F4 75 0.0 1
9 {} {0.275393698424 0.681052781648 0.384078776803} F5 76 0.0 1
9 {} {0.552099564772 0.678489317758 0.887805634154} F3 77 0.0 1
9 {} {0.140668668199 0.663340504723 0.574911153284} F1 78 0.0 1
9 {} {0.436221190377 0.791657306357 0.658507555056} F2 79 0.0 1
9 {} {0.55727342174 0.675361693071 0.46589854566} F6 80 0.0 1
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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}}
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
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Type string atom
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@data
@end