iterations/neb0_image01_iter1.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847776101317 0.306651185119 0.0634446626552} Si1 1 0.0 1
14 {} {0.848078027958 0.385021928865 0.444648607571} Si2 2 0.0 1
14 {} {0.0975872793207 0.306680902277 0.193247807377} Si3 3 0.0 1
14 {} {0.0980230187795 0.382890722448 0.318111865357} Si4 4 0.0 1
14 {} {0.85361365901 0.540712026514 0.434802374395} Si5 5 0.0 1
14 {} {0.103352048713 0.537089893558 0.308551956308} Si6 6 0.0 1
14 {} {0.849178020767 0.457857247152 0.0651990985911} Si7 7 0.0 1
14 {} {0.844090615575 0.228815620716 0.441983093333} Si8 8 0.0 1
14 {} {0.0990097696985 0.458108423988 0.19307888072} Si9 9 0.0 1
14 {} {0.0941415792293 0.228195781962 0.314286273147} Si10 10 0.0 1
8 {} {0.360782561522 0.592774671779 0.518628357351} O1 11 0.0 1
14 {} {0.351256214639 0.657044900125 0.518708234942} Si11 12 0.0 1
8 {} {0.111626812973 0.589495163056 0.212829991559} O2 13 0.0 1
1 {} {0.0117691466967 0.593090345587 0.152637173591} H1 14 0.0 1
8 {} {0.333225748207 0.177608712113 0.54163484709} O3 15 0.0 1
1 {} {0.932545983625 0.174513144628 0.602068626258} H2 16 0.0 1
8 {} {0.083134620414 0.176558716979 0.216071191913} O4 17 0.0 1
1 {} {0.182105645206 0.1730563107 0.155881385779} H3 18 0.0 1
14 {} {0.847574460452 0.307301190461 0.564162508951} Si12 19 0.0 1
14 {} {0.849102850536 0.382996859191 0.938934530782} Si13 20 0.0 1
14 {} {0.0976438057104 0.307357312658 0.693101097696} Si14 21 0.0 1
14 {} {0.0988743997206 0.385275849343 0.812041679065} Si15 22 0.0 1
14 {} {0.849850655728 0.536561019153 0.949337393599} Si16 23 0.0 1
14 {} {0.0981114105114 0.540489268229 0.821977126558} Si17 24 0.0 1
14 {} {0.849697515014 0.463872549354 0.562961249958} Si18 25 0.0 1
14 {} {0.844090884104 0.228079634291 0.942816978164} Si19 26 0.0 1
14 {} {0.0987392261422 0.463944082686 0.692933868287} Si20 27 0.0 1
14 {} {0.0940638998114 0.22883280301 0.815071475842} Si21 28 0.0 1
8 {} {0.360443144214 0.588575899893 0.0459311224956} O5 29 0.0 1
1 {} {0.261082033307 0.593154296573 0.10622586291} H4 30 0.0 1
8 {} {0.106262461863 0.596226195598 0.7438250441} O6 31 0.0 1
1 {} {0.0210195904967 0.62140721507 0.738138149422} H5 32 0.0 1
8 {} {0.33307200842 0.17642143603 0.0411142347965} O7 33 0.0 1
1 {} {0.932180167354 0.173128397459 0.101501729923} H6 34 0.0 1
8 {} {0.0832919216456 0.177851274494 0.715002801988} O8 35 0.0 1
1 {} {0.182621410564 0.174508476574 0.654893624055} H7 36 0.0 1
14 {} {0.347506265858 0.306601250641 0.0634576031204} Si22 37 0.0 1
14 {} {0.348430160404 0.384762317946 0.444330919501} Si23 38 0.0 1
14 {} {0.597682806461 0.306524886097 0.192982777047} Si24 39 0.0 1
14 {} {0.598464387787 0.382746341933 0.317734030091} Si25 40 0.0 1
14 {} {0.355428068736 0.538910847201 0.433314467039} Si26 41 0.0 1
14 {} {0.605268722631 0.536955354132 0.307227219297} Si27 42 0.0 1
14 {} {0.348572804995 0.457770863631 0.0655756826812} Si28 43 0.0 1
14 {} {0.344305153792 0.228722797958 0.441958317078} Si29 44 0.0 1
14 {} {0.599441995522 0.457876987434 0.192407940607} Si30 45 0.0 1
14 {} {0.594222002673 0.228018519889 0.313967759559} Si31 46 0.0 1
8 {} {0.842551606006 0.595704177968 0.516471860666} O9 47 0.0 1
1 {} {0.939176303365 0.6208031456 0.519062895075} H8 48 0.0 1
8 {} {0.613985459463 0.588557151456 0.209812207192} O10 49 0.0 1
1 {} {0.512469089309 0.592785906838 0.15117368937} H9 50 0.0 1
8 {} {0.833263363518 0.177777967317 0.541867103576} O11 51 0.0 1
1 {} {0.432394414113 0.174342019438 0.601893636807} H10 52 0.0 1
8 {} {0.583334129684 0.176344111065 0.21586323432} O12 53 0.0 1
1 {} {0.682190545962 0.172934534585 0.155525996785} H11 54 0.0 1
14 {} {0.347771198052 0.307166436731 0.564235892916} Si32 55 0.0 1
14 {} {0.348378197683 0.382958606938 0.939075728244} Si33 56 0.0 1
14 {} {0.597696950259 0.307363037066 0.69326613305} Si34 57 0.0 1
14 {} {0.598789926968 0.385160017572 0.812626273712} Si35 58 0.0 1
14 {} {0.347473402492 0.536474894836 0.950182843684} Si36 59 0.0 1
14 {} {0.597110468669 0.538886968844 0.824226777218} Si37 60 0.0 1
14 {} {0.34916668044 0.463216240962 0.563655707721} Si38 61 0.0 1
14 {} {0.343953078657 0.228048707628 0.942868098593} Si39 62 0.0 1
14 {} {0.59958888926 0.463525790155 0.692588520185} Si40 63 0.0 1
14 {} {0.593998546067 0.228841651649 0.815182048538} Si41 64 0.0 1
8 {} {0.862005956841 0.58905546845 0.0443026341974} O13 65 0.0 1
1 {} {0.762025396965 0.593035954613 0.104780918861} H12 66 0.0 1
8 {} {0.591479930082 0.594006727294 0.742867337559} O14 67 0.0 1
14 {} {0.604034726361 0.658185195937 0.740753337425} Si42 68 0.0 1
8 {} {0.833351258095 0.176463454747 0.0411076834595} O15 69 0.0 1
1 {} {0.432111851671 0.172970525537 0.101278297911} H13 70 0.0 1
8 {} {0.583214183099 0.17789436095 0.715046938612} O16 71 0.0 1
1 {} {0.682531326683 0.174604015428 0.654893726105} H14 72 0.0 1
7 {} {0.470771153938 0.684676915522 0.633145312249} N 73 0.0 1
1 {} {0.458484772554 0.728137360716 0.64086404041} H16 74 0.0 1
9 {} {0.807730193238 0.672050747608 0.721104210523} F4 75 0.0 1
9 {} {0.389510302585 0.680290278932 0.387599272608} F5 76 0.0 1
9 {} {0.562048580986 0.681005537537 0.874783790524} F3 77 0.0 1
9 {} {0.146187816492 0.670444867399 0.537372699983} F1 78 0.0 1
9 {} {0.42301876798 0.793084837716 0.666891129475} F2 79 0.0 1
9 {} {0.575903144362 0.796597070479 0.569139729897} 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
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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