iterations/neb0_image05_iter28.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.84861515755 0.307326751451 0.063163011654} Si1 1 0.0 1
14 {} {0.849142753808 0.385170135071 0.444276877877} Si2 2 0.0 1
14 {} {0.0985667918108 0.307133515519 0.192581411701} Si3 3 0.0 1
14 {} {0.0986454906746 0.383307519371 0.317905290419} Si4 4 0.0 1
14 {} {0.856363267116 0.541218059078 0.436228892148} Si5 5 0.0 1
14 {} {0.103076290082 0.537393224193 0.307380251425} Si6 6 0.0 1
14 {} {0.848020613663 0.458590101461 0.0661653359165} Si7 7 0.0 1
14 {} {0.84512168931 0.229483695881 0.442046492253} Si8 8 0.0 1
14 {} {0.0993556408776 0.458452998631 0.19182412072} Si9 9 0.0 1
14 {} {0.0949489377408 0.228722521947 0.314026582738} Si10 10 0.0 1
8 {} {0.354900223401 0.594468835455 0.519074608878} O1 11 0.0 1
14 {} {0.324834738797 0.656194055943 0.521245371848} Si11 12 0.0 1
8 {} {0.111981163144 0.58985570206 0.211326067924} O2 13 0.0 1
1 {} {0.0123778135855 0.593494212834 0.150696776522} H1 14 0.0 1
8 {} {0.33407102963 0.177893978847 0.540928252099} O3 15 0.0 1
1 {} {0.93319868213 0.174958743077 0.601482796593} H2 16 0.0 1
8 {} {0.0837729051918 0.177008433447 0.215964497154} O4 17 0.0 1
1 {} {0.182874042846 0.173545999327 0.155829520775} H3 18 0.0 1
14 {} {0.849017416379 0.307802214538 0.56489371085} Si12 19 0.0 1
14 {} {0.849235237135 0.383936330094 0.938913635642} Si13 20 0.0 1
14 {} {0.0987923760575 0.308422311218 0.6938199447} Si14 21 0.0 1
14 {} {0.0996874031882 0.386592972615 0.813025332199} Si15 22 0.0 1
14 {} {0.849042003189 0.537268956183 0.948550530504} Si16 23 0.0 1
14 {} {0.0997157384753 0.542228907902 0.823861922758} Si17 24 0.0 1
14 {} {0.850436295932 0.464031378361 0.562050205148} Si18 25 0.0 1
14 {} {0.84514239673 0.228696278388 0.942533191716} Si19 26 0.0 1
14 {} {0.0992410225684 0.465193958586 0.691685420413} Si20 27 0.0 1
14 {} {0.0952200900639 0.229654217457 0.815002932048} Si21 28 0.0 1
8 {} {0.363242221136 0.589038118688 0.0463590108344} O5 29 0.0 1
1 {} {0.262663506893 0.593513084879 0.105735479903} H4 30 0.0 1
8 {} {0.132709795812 0.600562127113 0.762355427285} O6 31 0.0 1
1 {} {0.045908052593 0.62338767174 0.723852241773} H5 32 0.0 1
8 {} {0.33390882169 0.177098584534 0.0410711706095} O7 33 0.0 1
1 {} {0.933060243809 0.173668044596 0.101198005445} H6 34 0.0 1
8 {} {0.0841145550619 0.178863307631 0.714391235982} O8 35 0.0 1
1 {} {0.18362528946 0.175336228309 0.654472487387} H7 36 0.0 1
14 {} {0.348687004016 0.307314538459 0.0632245047023} Si22 37 0.0 1
14 {} {0.349330906646 0.384898708271 0.443604041411} Si23 38 0.0 1
14 {} {0.598701966138 0.307430086365 0.192637000021} Si24 39 0.0 1
14 {} {0.599722074376 0.383460325589 0.318287178701} Si25 40 0.0 1
14 {} {0.35392580512 0.539446245217 0.432787295473} Si26 41 0.0 1
14 {} {0.606520251648 0.538986425115 0.309829551045} Si27 42 0.0 1
14 {} {0.3515594862 0.458584322997 0.067516743412} Si28 43 0.0 1
14 {} {0.345011844706 0.229249975591 0.441872362468} Si29 44 0.0 1
14 {} {0.600801341578 0.459354333757 0.195108858489} Si30 45 0.0 1
14 {} {0.595115587328 0.228972672363 0.314056444447} Si31 46 0.0 1
8 {} {0.854564938947 0.593875303632 0.529283815353} O9 47 0.0 1
1 {} {0.94493423787 0.621037055294 0.52316937008} H8 48 0.0 1
8 {} {0.613949631545 0.590523754434 0.211603670611} O10 49 0.0 1
1 {} {0.513676282187 0.593877230197 0.151192406936} H9 50 0.0 1
8 {} {0.833898119895 0.178200896931 0.541296868382} O11 51 0.0 1
1 {} {0.433231114349 0.174581810765 0.601176069713} H10 52 0.0 1
8 {} {0.584119671745 0.177279348525 0.215916898402} O12 53 0.0 1
1 {} {0.683127427845 0.173773558277 0.1557106329} H11 54 0.0 1
14 {} {0.348456122715 0.307564481422 0.564791364387} Si32 55 0.0 1
14 {} {0.349925231194 0.38405215591 0.939454516178} Si33 56 0.0 1
14 {} {0.598728127701 0.30806388039 0.693162133897} Si34 57 0.0 1
14 {} {0.599505870472 0.386077330448 0.81247079156} Si35 58 0.0 1
14 {} {0.348607702154 0.536719323157 0.950487337963} Si36 59 0.0 1
14 {} {0.596978666265 0.539794668131 0.824177311626} Si37 60 0.0 1
14 {} {0.350082292788 0.46350089864 0.563287076043} Si38 61 0.0 1
14 {} {0.345125786454 0.228694518069 0.942685907768} Si39 62 0.0 1
14 {} {0.600685370737 0.464553294086 0.691574724834} Si40 63 0.0 1
14 {} {0.595069731839 0.229432612303 0.81493821715} Si41 64 0.0 1
8 {} {0.862022352907 0.589710909058 0.044173603856} O13 65 0.0 1
1 {} {0.762877403681 0.593746454231 0.104626277159} H12 66 0.0 1
8 {} {0.591597035561 0.596584096881 0.742605176945} O14 67 0.0 1
14 {} {0.60725653886 0.659666846108 0.740561134467} Si42 68 0.0 1
8 {} {0.834023175212 0.177132299872 0.0409899728009} O15 69 0.0 1
1 {} {0.433006430571 0.173684728051 0.101221505686} H13 70 0.0 1
8 {} {0.583945829367 0.178534395912 0.714626001702} O16 71 0.0 1
1 {} {0.683383211562 0.175171844719 0.654567165164} H14 72 0.0 1
7 {} {0.47787373163 0.686593233673 0.619197920873} N 73 0.0 1
1 {} {0.434905242079 0.750857186237 0.653300251971} H16 74 0.0 1
9 {} {0.803033092782 0.677432913133 0.720185460532} F4 75 0.0 1
9 {} {0.341316078541 0.677714556717 0.384577558564} F5 76 0.0 1
9 {} {0.549406316664 0.680996162901 0.871330000016} F3 77 0.0 1
9 {} {0.129807297104 0.668814856706 0.564094706618} F1 78 0.0 1
9 {} {0.422929527745 0.78856729567 0.674341791683} F2 79 0.0 1
9 {} {0.579987091351 0.720413602874 0.522631641594} 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