iterations/neb0_image09_iter65.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849680207042 0.307900023113 0.0626334564673} Si1 1 0.0 1
14 {} {0.85018141204 0.385242731131 0.444485358073} Si2 2 0.0 1
14 {} {0.0996185888179 0.307612921393 0.192726816491} Si3 3 0.0 1
14 {} {0.0999625264888 0.383587866083 0.318132540608} Si4 4 0.0 1
14 {} {0.861201095118 0.542486544991 0.43939739795} Si5 5 0.0 1
14 {} {0.104689779865 0.537955578701 0.304805477169} Si6 6 0.0 1
14 {} {0.849153215646 0.45888945648 0.0658662440737} Si7 7 0.0 1
14 {} {0.845894511126 0.229913833654 0.442294696321} Si8 8 0.0 1
14 {} {0.0999804756109 0.458692362314 0.192956884127} Si9 9 0.0 1
14 {} {0.095686344025 0.229150947855 0.313696398794} Si10 10 0.0 1
8 {} {0.339692531555 0.592144144655 0.524483306495} O1 11 0.0 1
14 {} {0.353166804646 0.659313005215 0.51737590286} Si11 12 0.0 1
8 {} {0.112826105241 0.589589738881 0.20835038986} O2 13 0.0 1
1 {} {0.0122272747169 0.594217281285 0.14899456575} H1 14 0.0 1
8 {} {0.334875213928 0.178312555627 0.54047074544} O3 15 0.0 1
1 {} {0.933794502047 0.175242200759 0.601031528383} H2 16 0.0 1
8 {} {0.0846198128544 0.177426310097 0.215937926465} O4 17 0.0 1
1 {} {0.183615721728 0.173852359529 0.155815739733} H3 18 0.0 1
14 {} {0.850107687063 0.308146293204 0.565184364143} Si12 19 0.0 1
14 {} {0.850027044511 0.384475400197 0.93845772614} Si13 20 0.0 1
14 {} {0.100058718531 0.309573924678 0.69450223232} Si14 21 0.0 1
14 {} {0.100787714788 0.388282175716 0.812426283177} Si15 22 0.0 1
14 {} {0.852011969406 0.53774444965 0.951189492077} Si16 23 0.0 1
14 {} {0.103451260727 0.543554597418 0.820838218591} Si17 24 0.0 1
14 {} {0.851210615854 0.464307617291 0.560708389819} Si18 25 0.0 1
14 {} {0.846035338742 0.229230748468 0.942592681175} Si19 26 0.0 1
14 {} {0.101358584648 0.466921171905 0.690644941497} Si20 27 0.0 1
14 {} {0.0962846558245 0.230456524189 0.814910782497} Si21 28 0.0 1
8 {} {0.363973004563 0.589249211552 0.0470635320325} O5 29 0.0 1
1 {} {0.263419650009 0.59422118196 0.106789327515} H4 30 0.0 1
8 {} {0.110738036539 0.604412153279 0.779497600243} O6 31 0.0 1
1 {} {0.113080122243 0.625662294512 0.701037156067} H5 32 0.0 1
8 {} {0.334857471743 0.177717262667 0.0410897156387} O7 33 0.0 1
1 {} {0.933895470229 0.174021668335 0.100959337213} H6 34 0.0 1
8 {} {0.0849638678091 0.179900665891 0.713930410101} O8 35 0.0 1
1 {} {0.184526088937 0.176016667446 0.654216282658} H7 36 0.0 1
14 {} {0.349521527326 0.307881564962 0.0626950806843} Si22 37 0.0 1
14 {} {0.350056754171 0.385411649426 0.44423743439} Si23 38 0.0 1
14 {} {0.599554413617 0.308073533263 0.192642108652} Si24 39 0.0 1
14 {} {0.600293892274 0.384023817234 0.318450282775} Si25 40 0.0 1
14 {} {0.353686025369 0.541308123619 0.43517589862} Si26 41 0.0 1
14 {} {0.609115012273 0.541290852694 0.310430004455} Si27 42 0.0 1
14 {} {0.353386939905 0.458709726224 0.0685114814615} Si28 43 0.0 1
14 {} {0.345578185806 0.229835282406 0.442121719607} Si29 44 0.0 1
14 {} {0.60316691867 0.460587046396 0.19784751443} Si30 45 0.0 1
14 {} {0.595791778158 0.229587379992 0.313878292616} Si31 46 0.0 1
8 {} {0.875332389872 0.590701672075 0.53912228047} O9 47 0.0 1
1 {} {0.948151108544 0.622597256133 0.529690019195} H8 48 0.0 1
8 {} {0.617300793771 0.591206108285 0.209507646911} O10 49 0.0 1
1 {} {0.514695138498 0.595661415996 0.151909985984} H9 50 0.0 1
8 {} {0.834661653551 0.178445357561 0.540779460806} O11 51 0.0 1
1 {} {0.43400961059 0.174780215469 0.600560339364} H10 52 0.0 1
8 {} {0.585012451115 0.177943395955 0.215855280413} O12 53 0.0 1
1 {} {0.684005072123 0.174344204827 0.155720803778} H11 54 0.0 1
14 {} {0.349186285923 0.308196698323 0.564491389232} Si32 55 0.0 1
14 {} {0.350688177724 0.384655732068 0.939529300774} Si33 56 0.0 1
14 {} {0.599278413549 0.308718638901 0.693542098416} Si34 57 0.0 1
14 {} {0.599964710772 0.386856474101 0.812246058205} Si35 58 0.0 1
14 {} {0.353597765732 0.536996815617 0.953673044939} Si36 59 0.0 1
14 {} {0.600334190708 0.541648911488 0.819208161848} Si37 60 0.0 1
14 {} {0.351390378068 0.464278424765 0.560561195562} Si38 61 0.0 1
14 {} {0.34623246445 0.22921410656 0.942752701623} Si39 62 0.0 1
14 {} {0.600981456844 0.465118519114 0.691017118197} Si40 63 0.0 1
14 {} {0.595992374678 0.229953482534 0.814599645066} Si41 64 0.0 1
8 {} {0.861218294466 0.590078943195 0.0445430655996} O13 65 0.0 1
1 {} {0.761889036869 0.594731462669 0.105844992972} H12 66 0.0 1
8 {} {0.592816778174 0.597216179186 0.744709604565} O14 67 0.0 1
14 {} {0.587584389002 0.663034453712 0.745807340621} Si42 68 0.0 1
8 {} {0.834879950936 0.177709521566 0.0408803051221} O15 69 0.0 1
1 {} {0.433874589682 0.174175587906 0.101216256795} H13 70 0.0 1
8 {} {0.584868779679 0.179123101341 0.714372295602} O16 71 0.0 1
1 {} {0.684184513003 0.175524671745 0.654354297647} H14 72 0.0 1
7 {} {0.440799109245 0.688759502227 0.647200889809} N 73 0.0 1
1 {} {0.434702957289 0.753687150933 0.65521157625} H16 74 0.0 1
9 {} {0.782978771752 0.681387307378 0.71834264198} F4 75 0.0 1
9 {} {0.265622710689 0.683547358795 0.393588551769} F5 76 0.0 1
9 {} {0.547129218693 0.678797039941 0.885911496261} F3 77 0.0 1
9 {} {0.140189582177 0.661124804237 0.584792897676} F1 78 0.0 1
9 {} {0.436998305439 0.792490543331 0.659369492279} F2 79 0.0 1
9 {} {0.553686370492 0.659596390885 0.451855491389} 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
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@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
@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