iterations/neb0_image03_iter58.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848453506437 0.307155844204 0.063058100709} Si1 1 0.0 1
14 {} {0.848955175729 0.385250734098 0.444883117032} Si2 2 0.0 1
14 {} {0.0984313943682 0.30706344021 0.19306627412} Si3 3 0.0 1
14 {} {0.0987058944896 0.383312670636 0.31803078436} Si4 4 0.0 1
14 {} {0.85599192708 0.541014025199 0.43673415924} Si5 5 0.0 1
14 {} {0.103359145653 0.537539974295 0.307571182595} Si6 6 0.0 1
14 {} {0.850625314358 0.458967609315 0.0645093868442} Si7 7 0.0 1
14 {} {0.845178611179 0.229345377873 0.442134830789} Si8 8 0.0 1
14 {} {0.0995984105895 0.458541659696 0.193167884896} Si9 9 0.0 1
14 {} {0.0950584200603 0.228584934911 0.314013897349} Si10 10 0.0 1
8 {} {0.35353582059 0.592790435519 0.52302640156} O1 11 0.0 1
14 {} {0.332914833325 0.657065265657 0.528772339173} Si11 12 0.0 1
8 {} {0.111115872465 0.589782498106 0.211860183141} O2 13 0.0 1
1 {} {0.0114066639494 0.593296602289 0.151330416781} H1 14 0.0 1
8 {} {0.334206727219 0.177951501658 0.541085312771} O3 15 0.0 1
1 {} {0.933215103652 0.174782922694 0.601513577713} H2 16 0.0 1
8 {} {0.0838761633723 0.176878489212 0.21604523698} O4 17 0.0 1
1 {} {0.182801980426 0.173358366664 0.15584083868} H3 18 0.0 1
14 {} {0.848886432609 0.307700424975 0.564635294743} Si12 19 0.0 1
14 {} {0.849354372834 0.383853420588 0.9390629274} Si13 20 0.0 1
14 {} {0.09904659415 0.308323036894 0.693833180331} Si14 21 0.0 1
14 {} {0.0994603951997 0.386627414417 0.812229900064} Si15 22 0.0 1
14 {} {0.850755490085 0.537820176695 0.948721996203} Si16 23 0.0 1
14 {} {0.102123827593 0.541732256448 0.824317976102} Si17 24 0.0 1
14 {} {0.850149365025 0.464000858785 0.562939988838} Si18 25 0.0 1
14 {} {0.845115981881 0.228502522377 0.942598152492} Si19 26 0.0 1
14 {} {0.0991703348724 0.465449637449 0.69341761509} Si20 27 0.0 1
14 {} {0.0952486414192 0.229426998611 0.814834890766} Si21 28 0.0 1
8 {} {0.362871249033 0.588768252346 0.0472268548949} O5 29 0.0 1
1 {} {0.262434194783 0.593799784533 0.10629467809} H4 30 0.0 1
8 {} {0.127584979143 0.598751934689 0.753665111293} O6 31 0.0 1
1 {} {0.0278029717991 0.622113897589 0.735809383872} H5 32 0.0 1
8 {} {0.334026431791 0.176904944984 0.0410244426791} O7 33 0.0 1
1 {} {0.932999432072 0.173453716997 0.101178253293} H6 34 0.0 1
8 {} {0.0842393973655 0.178548327863 0.7145641858} O8 35 0.0 1
1 {} {0.183550006503 0.175023987416 0.654515075159} H7 36 0.0 1
14 {} {0.348316730328 0.307058405681 0.0630456215377} Si22 37 0.0 1
14 {} {0.34870083907 0.385506028827 0.444773252468} Si23 38 0.0 1
14 {} {0.598302888714 0.307110291871 0.193037055264} Si24 39 0.0 1
14 {} {0.598948776027 0.383497377283 0.317902200712} Si25 40 0.0 1
14 {} {0.354096123957 0.539835098903 0.433859386587} Si26 41 0.0 1
14 {} {0.606556041191 0.53832388857 0.308618713946} Si27 42 0.0 1
14 {} {0.350335942734 0.458136398101 0.0668855349519} Si28 43 0.0 1
14 {} {0.34511308831 0.229260983869 0.442020231276} Si29 44 0.0 1
14 {} {0.601646429016 0.459013867922 0.193457449108} Si30 45 0.0 1
14 {} {0.595124208244 0.228651260354 0.314065236076} Si31 46 0.0 1
8 {} {0.85361810523 0.593455225564 0.527053502991} O9 47 0.0 1
1 {} {0.939596633245 0.622211083423 0.518761527784} H8 48 0.0 1
8 {} {0.614328492416 0.59017077893 0.211881777881} O10 49 0.0 1
1 {} {0.513086954567 0.593948354378 0.152648443013} H9 50 0.0 1
8 {} {0.834009867514 0.178090013338 0.541332758387} O11 51 0.0 1
1 {} {0.433334769966 0.17450522568 0.601264317214} H10 52 0.0 1
8 {} {0.584177987309 0.176993452318 0.215976580202} O12 53 0.0 1
1 {} {0.683078538654 0.17352587978 0.155725271902} H11 54 0.0 1
14 {} {0.348679603112 0.307802735401 0.564162646762} Si32 55 0.0 1
14 {} {0.349263306491 0.383698196784 0.939421440573} Si33 56 0.0 1
14 {} {0.598557705184 0.307929141722 0.693508199525} Si34 57 0.0 1
14 {} {0.599115419711 0.385840611315 0.812324926341} Si35 58 0.0 1
14 {} {0.349954543065 0.536534513585 0.95200748125} Si36 59 0.0 1
14 {} {0.597853040805 0.539211679565 0.824759947049} Si37 60 0.0 1
14 {} {0.348823562447 0.463948984523 0.563238127161} Si38 61 0.0 1
14 {} {0.345156002578 0.228461873278 0.94267582458} Si39 62 0.0 1
14 {} {0.599302330848 0.464140857115 0.692418822014} Si40 63 0.0 1
14 {} {0.595087191646 0.229278497737 0.814749347109} Si41 64 0.0 1
8 {} {0.861659995284 0.589898148019 0.0448798468893} O13 65 0.0 1
1 {} {0.76158363313 0.594216432065 0.104889367777} H12 66 0.0 1
8 {} {0.594348252412 0.594210646197 0.743665444844} O14 67 0.0 1
14 {} {0.596412245624 0.658848381557 0.743045380702} Si42 68 0.0 1
8 {} {0.834071898604 0.176937209197 0.0409436580644} O15 69 0.0 1
1 {} {0.432942032333 0.173452433054 0.10126205419} H13 70 0.0 1
8 {} {0.584149443652 0.178307284623 0.714778587864} O16 71 0.0 1
1 {} {0.683394350902 0.174916618357 0.654633391905} H14 72 0.0 1
7 {} {0.450353311733 0.683893583858 0.643419933804} N 73 0.0 1
1 {} {0.438140034963 0.726188017715 0.651248325812} H16 74 0.0 1
9 {} {0.797501913826 0.674988921145 0.718830411557} F4 75 0.0 1
9 {} {0.363875140149 0.680136896049 0.393315118914} F5 76 0.0 1
9 {} {0.560546063473 0.679589014671 0.880476682318} F3 77 0.0 1
9 {} {0.125417720455 0.66787475528 0.546453076336} F1 78 0.0 1
9 {} {0.453895587755 0.7850377336 0.640474944103} F2 79 0.0 1
9 {} {0.581334769754 0.766313585882 0.512845696634} 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