iterations/neb0_image02_iter21.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848071932957 0.306871992354 0.0631808820115} Si1 1 0.0 1
14 {} {0.84841000062 0.385072759226 0.444725132093} Si2 2 0.0 1
14 {} {0.0979441283279 0.306840950087 0.193109044158} Si3 3 0.0 1
14 {} {0.0982302553916 0.383031063874 0.31792856802} Si4 4 0.0 1
14 {} {0.854875588764 0.541112095541 0.435599660234} Si5 5 0.0 1
14 {} {0.103344902922 0.537203386574 0.307949914446} Si6 6 0.0 1
14 {} {0.848782042629 0.458132467333 0.0653183821178} Si7 7 0.0 1
14 {} {0.844486780382 0.229060971333 0.442055814288} Si8 8 0.0 1
14 {} {0.099169096503 0.458209088616 0.192945104028} Si9 9 0.0 1
14 {} {0.0944702671289 0.22837874804 0.314143400434} Si10 10 0.0 1
8 {} {0.361300679157 0.593821517292 0.51908084365} O1 11 0.0 1
14 {} {0.340208604542 0.657630696658 0.52376847465} Si11 12 0.0 1
8 {} {0.111638227261 0.589529773395 0.212196577214} O2 13 0.0 1
1 {} {0.0119963570066 0.593290119512 0.151936414759} H1 14 0.0 1
8 {} {0.333595359849 0.177705430723 0.541396506654} O3 15 0.0 1
1 {} {0.932793549941 0.174649130096 0.60184025321} H2 16 0.0 1
8 {} {0.0833766878471 0.176715547404 0.215997921042} O4 17 0.0 1
1 {} {0.182411022093 0.173223860469 0.155870274116} H3 18 0.0 1
14 {} {0.848216519417 0.307489519918 0.564346458971} Si12 19 0.0 1
14 {} {0.849141262304 0.383336581878 0.939047523879} Si13 20 0.0 1
14 {} {0.098192496241 0.307754758567 0.693536102601} Si14 21 0.0 1
14 {} {0.0992041915607 0.385739267044 0.812060643323} Si15 22 0.0 1
14 {} {0.848566339969 0.536812559881 0.949329570716} Si16 23 0.0 1
14 {} {0.0981594004625 0.54133636179 0.822994682969} Si17 24 0.0 1
14 {} {0.849920156492 0.463933678569 0.562354914307} Si18 25 0.0 1
14 {} {0.84453767655 0.228303124151 0.942720927947} Si19 26 0.0 1
14 {} {0.0989183396095 0.464229344339 0.692675326531} Si20 27 0.0 1
14 {} {0.0945464871927 0.229148474382 0.814948900022} Si21 28 0.0 1
8 {} {0.361292761969 0.588668176232 0.0462417925082} O5 29 0.0 1
1 {} {0.261661589336 0.593322365304 0.106107713324} H4 30 0.0 1
8 {} {0.119239509239 0.596895600986 0.747571714489} O6 31 0.0 1
1 {} {0.0251201661209 0.623252668163 0.73506406095} H5 32 0.0 1
8 {} {0.333427587719 0.176678173475 0.0411128412727} O7 33 0.0 1
1 {} {0.932539850322 0.173307836441 0.101367906037} H6 34 0.0 1
8 {} {0.083629889801 0.178210282484 0.714786615727} O8 35 0.0 1
1 {} {0.182995901208 0.1747872565 0.654758982423} H7 36 0.0 1
14 {} {0.34793197636 0.306845229364 0.0632364301404} Si22 37 0.0 1
14 {} {0.348688589836 0.3847589146 0.444281781698} Si23 38 0.0 1
14 {} {0.598001588088 0.306832808406 0.192936174386} Si24 39 0.0 1
14 {} {0.59882788345 0.38301135423 0.317698279042} Si25 40 0.0 1
14 {} {0.354722739209 0.539819962992 0.43406991711} Si26 41 0.0 1
14 {} {0.605675417463 0.537618610494 0.307949459773} Si27 42 0.0 1
14 {} {0.349783897563 0.458062150355 0.0660894091601} Si28 43 0.0 1
14 {} {0.344565889745 0.228904069609 0.441972000399} Si29 44 0.0 1
14 {} {0.599985327666 0.458453754582 0.193763152462} Si30 45 0.0 1
14 {} {0.594530281985 0.228368670804 0.313980760922} Si31 46 0.0 1
8 {} {0.847293744893 0.595187347447 0.521056370726} O9 47 0.0 1
1 {} {0.942379333404 0.620992337145 0.520908275789} H8 48 0.0 1
8 {} {0.613917305259 0.589240509796 0.210423670819} O10 49 0.0 1
1 {} {0.513002292659 0.59330124763 0.151141000954} H9 50 0.0 1
8 {} {0.833521967244 0.177932594254 0.541668081761} O11 51 0.0 1
1 {} {0.43274288327 0.174406592048 0.601634370854} H10 52 0.0 1
8 {} {0.583619961232 0.176692903889 0.215878014665} O12 53 0.0 1
1 {} {0.682553837523 0.173226621279 0.155644355589} H11 54 0.0 1
14 {} {0.348051533503 0.307283573594 0.564351193639} Si32 55 0.0 1
14 {} {0.348964101917 0.383350033371 0.939361830459} Si33 56 0.0 1
14 {} {0.598156235644 0.307623237473 0.693373704666} Si34 57 0.0 1
14 {} {0.599049851707 0.385487359417 0.812354598801} Si35 58 0.0 1
14 {} {0.348627927349 0.536581499413 0.950353957867} Si36 59 0.0 1
14 {} {0.597208424844 0.539957744493 0.823328573969} Si37 60 0.0 1
14 {} {0.349560292584 0.46328880399 0.563229759584} Si38 61 0.0 1
14 {} {0.344409099164 0.228281530811 0.942809281239} Si39 62 0.0 1
14 {} {0.599920072847 0.463929580952 0.692503762863} Si40 63 0.0 1
14 {} {0.594470792445 0.229073573687 0.815011761992} Si41 64 0.0 1
8 {} {0.862190378638 0.589237461992 0.0443928019801} O13 65 0.0 1
1 {} {0.762416949089 0.593350905343 0.104589905915} H12 66 0.0 1
8 {} {0.591773375864 0.594772885992 0.74240176483} O14 67 0.0 1
14 {} {0.602959419539 0.658838657383 0.741835888107} Si42 68 0.0 1
8 {} {0.833628594588 0.176724566106 0.0410854929154} O15 69 0.0 1
1 {} {0.432459329993 0.173213031059 0.101261075615} H13 70 0.0 1
8 {} {0.583512671662 0.178122901487 0.71489636936} O16 71 0.0 1
1 {} {0.682862123299 0.174787809828 0.654808834898} H14 72 0.0 1
7 {} {0.46536005175 0.683699413992 0.635282832127} N 73 0.0 1
1 {} {0.456437125446 0.724709318077 0.639739012637} H16 74 0.0 1
9 {} {0.805253130064 0.673428352016 0.721332916619} F4 75 0.0 1
9 {} {0.378088849908 0.679670188804 0.388524974788} F5 76 0.0 1
9 {} {0.558703433823 0.680943283835 0.876183732852} F3 77 0.0 1
9 {} {0.134474526834 0.669536696466 0.545903447564} F1 78 0.0 1
9 {} {0.430348460601 0.792622596265 0.662340285935} F2 79 0.0 1
9 {} {0.570995377042 0.778577992654 0.54859221387} 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
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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