./iterations/neb0_image02_iter6.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 {} {0.848019380564 0.306838621575 0.0632708289153} Si1 1 0.0 1
14 {} {0.848368544187 0.385073742479 0.444617042504} Si2 2 0.0 1
14 {} {0.09784527277 0.306821867809 0.193130255637} Si3 3 0.0 1
14 {} {0.0982593318198 0.382997592842 0.318023930968} Si4 4 0.0 1
14 {} {0.854594903273 0.540936997003 0.435314166013} Si5 5 0.0 1
14 {} {0.103298492424 0.537160493632 0.308005778085} Si6 6 0.0 1
14 {} {0.848856064524 0.458056676299 0.0653678788811} Si7 7 0.0 1
14 {} {0.844345050042 0.228995865767 0.442031876955} Si8 8 0.0 1
14 {} {0.0990412203218 0.458183638446 0.192951631288} Si9 9 0.0 1
14 {} {0.0943602118682 0.228349473647 0.314182875922} Si10 10 0.0 1
8 {} {0.355754921859 0.592425756236 0.520259396263} O1 11 0.0 1
14 {} {0.349005705907 0.656906654855 0.522028733536} Si11 12 0.0 1
8 {} {0.111841254693 0.58952494547 0.212243338285} O2 13 0.0 1
1 {} {0.0119364863299 0.593273053289 0.152071021012} H1 14 0.0 1
8 {} {0.333450203728 0.177677012632 0.541441993711} O3 15 0.0 1
1 {} {0.93270449919 0.174630266624 0.601910291445} H2 16 0.0 1
8 {} {0.083323404095 0.176694692552 0.216052100641} O4 17 0.0 1
1 {} {0.18230151082 0.17318920331 0.155873405615} H3 18 0.0 1
14 {} {0.84795740161 0.307448017801 0.564287088303} Si12 19 0.0 1
14 {} {0.849143601335 0.383251261839 0.938953488526} Si13 20 0.0 1
14 {} {0.0979612257766 0.307683366418 0.693364202715} Si14 21 0.0 1
14 {} {0.0991371531848 0.385709383393 0.812176936794} Si15 22 0.0 1
14 {} {0.850237525019 0.536696752376 0.949443241159} Si16 23 0.0 1
14 {} {0.0986482668228 0.54060795817 0.822355554581} Si17 24 0.0 1
14 {} {0.849949140221 0.463953278053 0.562519237814} Si18 25 0.0 1
14 {} {0.84434647769 0.228255122547 0.942781002601} Si19 26 0.0 1
14 {} {0.0990991976463 0.464318405444 0.692606559494} Si20 27 0.0 1
14 {} {0.0943536116465 0.22907724379 0.815031062647} Si21 28 0.0 1
8 {} {0.360897100497 0.588731042996 0.0460948176073} O5 29 0.0 1
1 {} {0.26141025955 0.593295166242 0.106318881744} H4 30 0.0 1
8 {} {0.114238254408 0.595301125495 0.749006600435} O6 31 0.0 1
1 {} {0.025359128696 0.624315184515 0.733288918647} H5 32 0.0 1
8 {} {0.333322716885 0.176624726781 0.041103007837} O7 33 0.0 1
1 {} {0.932409367757 0.1732788842 0.101429820226} H6 34 0.0 1
8 {} {0.0835383627098 0.178154166656 0.71484748977} O8 35 0.0 1
1 {} {0.182885725339 0.174740741685 0.654781157495} H7 36 0.0 1
14 {} {0.347804092938 0.306803076539 0.0633108686229} Si22 37 0.0 1
14 {} {0.348692679009 0.384745796275 0.444227798597} Si23 38 0.0 1
14 {} {0.597950295418 0.306770268925 0.192913091885} Si24 39 0.0 1
14 {} {0.598763736033 0.382966129382 0.317721314828} Si25 40 0.0 1
14 {} {0.354530893879 0.538915530261 0.433442925471} Si26 41 0.0 1
14 {} {0.605424279989 0.537748020438 0.308166225662} Si27 42 0.0 1
14 {} {0.34937296975 0.457942542682 0.0660209963975} Si28 43 0.0 1
14 {} {0.344467515541 0.228858962061 0.441987359649} Si29 44 0.0 1
14 {} {0.599835929102 0.458441854148 0.193593150657} Si30 45 0.0 1
14 {} {0.594430937583 0.228278534349 0.313952596553} Si31 46 0.0 1
8 {} {0.846512090045 0.595139201645 0.519900442564} O9 47 0.0 1
1 {} {0.941539349212 0.620993470185 0.521395206453} H8 48 0.0 1
8 {} {0.614522255373 0.588968519435 0.209601105902} O10 49 0.0 1
1 {} {0.512834609392 0.593198992154 0.15101510862} H9 50 0.0 1
8 {} {0.83344076118 0.17789793333 0.54171001226} O11 51 0.0 1
1 {} {0.432587772685 0.174399190771 0.601707872073} H10 52 0.0 1
8 {} {0.583559094727 0.176602275417 0.215871703984} O12 53 0.0 1
1 {} {0.682442902033 0.173160282814 0.155570550202} H11 54 0.0 1
14 {} {0.347946565318 0.307262218103 0.564312546765} Si32 55 0.0 1
14 {} {0.34883049333 0.383238928901 0.939165819427} Si33 56 0.0 1
14 {} {0.597960690397 0.307562780081 0.69331643753} Si34 57 0.0 1
14 {} {0.599012605631 0.385403529244 0.812495380515} Si35 58 0.0 1
14 {} {0.348378793313 0.536573099533 0.950534777321} Si36 59 0.0 1
14 {} {0.597625777881 0.539303689711 0.823500763116} Si37 60 0.0 1
14 {} {0.349481327385 0.463190303526 0.563192181684} Si38 61 0.0 1
14 {} {0.34424715573 0.228233578151 0.942850693645} Si39 62 0.0 1
14 {} {0.599847436315 0.463742768314 0.69233331267} Si40 63 0.0 1
14 {} {0.59427827395 0.229018367154 0.815084970564} Si41 64 0.0 1
8 {} {0.862003716727 0.589235325427 0.0442622820148} O13 65 0.0 1
1 {} {0.762237730918 0.593215930541 0.104858341849} H12 66 0.0 1
8 {} {0.592053072036 0.594378034028 0.742854389527} O14 67 0.0 1
14 {} {0.602002670322 0.658969753724 0.740353342742} Si42 68 0.0 1
8 {} {0.833558485781 0.176657659326 0.0410744557913} O15 69 0.0 1
1 {} {0.432356076344 0.173163782659 0.101263211209} H13 70 0.0 1
8 {} {0.58342381773 0.178087751127 0.714944724787} O16 71 0.0 1
1 {} {0.682741269359 0.174766638608 0.654809211723} H14 72 0.0 1
7 {} {0.468490498658 0.686015054776 0.633580338894} N 73 0.0 1
1 {} {0.456534625014 0.729339837851 0.64114453089} H16 74 0.0 1
9 {} {0.805542440113 0.673203072006 0.721279995689} F4 75 0.0 1
9 {} {0.375966584937 0.68078503867 0.386667451364} F5 76 0.0 1
9 {} {0.559125325611 0.68089571629 0.875340832737} F3 77 0.0 1
9 {} {0.144802102006 0.669395202665 0.543874640304} F1 78 0.0 1
9 {} {0.424871612016 0.79290724714 0.666334620744} F2 79 0.0 1
9 {} {0.57181039048 0.778880038345 0.553548134284} F6 80 0.0 1
@end
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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
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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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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