iterations/neb0_image08_iter46.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849337581699 0.307677846718 0.0628051996404} Si1 1 0.0 1
14 {} {0.849962105971 0.385163332325 0.444427708947} Si2 2 0.0 1
14 {} {0.0992511033804 0.307453031577 0.192704931132} Si3 3 0.0 1
14 {} {0.0993804388005 0.383446778162 0.317804610732} Si4 4 0.0 1
14 {} {0.85847571066 0.542076514677 0.438551868556} Si5 5 0.0 1
14 {} {0.105269343894 0.538241588972 0.306904115562} Si6 6 0.0 1
14 {} {0.849560063804 0.458668807892 0.0661335233414} Si7 7 0.0 1
14 {} {0.845581334027 0.229754285619 0.442178694454} Si8 8 0.0 1
14 {} {0.100163276468 0.458779763368 0.193569084206} Si9 9 0.0 1
14 {} {0.0953837199235 0.229021544768 0.31374445717} Si10 10 0.0 1
8 {} {0.363191277565 0.595443944361 0.5165774541} O1 11 0.0 1
14 {} {0.350106708679 0.662324533665 0.517397816974} Si11 12 0.0 1
8 {} {0.112334611736 0.589403508756 0.209086512062} O2 13 0.0 1
1 {} {0.0120993629526 0.593905639501 0.149560901983} H1 14 0.0 1
8 {} {0.3346615927 0.178176412173 0.54060474473} O3 15 0.0 1
1 {} {0.933523599826 0.175152622044 0.601167712506} H2 16 0.0 1
8 {} {0.084315410213 0.177304311433 0.215934282992} O4 17 0.0 1
1 {} {0.183266999045 0.173753723171 0.155810866256} H3 18 0.0 1
14 {} {0.849724740802 0.308007423504 0.56498399058} Si12 19 0.0 1
14 {} {0.849710755948 0.384254106094 0.938911880426} Si13 20 0.0 1
14 {} {0.0996043720992 0.309170256327 0.694260551059} Si14 21 0.0 1
14 {} {0.100338887551 0.387717360479 0.812810147324} Si15 22 0.0 1
14 {} {0.851130983086 0.53723911049 0.950808717906} Si16 23 0.0 1
14 {} {0.101786523298 0.543036166371 0.822271620855} Si17 24 0.0 1
14 {} {0.850866436698 0.4640954901 0.561182166672} Si18 25 0.0 1
14 {} {0.84558975631 0.229032098846 0.942605417135} Si19 26 0.0 1
14 {} {0.100489066956 0.466556917698 0.691502532886} Si20 27 0.0 1
14 {} {0.095750020913 0.230135193529 0.814949431509} Si21 28 0.0 1
8 {} {0.364128276913 0.588965159484 0.0468127072874} O5 29 0.0 1
1 {} {0.263650648401 0.594036350231 0.106191206832} H4 30 0.0 1
8 {} {0.119941719789 0.603689158885 0.779077425967} O6 31 0.0 1
1 {} {0.0911418413457 0.62428451642 0.704750817157} H5 32 0.0 1
8 {} {0.334511787154 0.17752315462 0.0410858060047} O7 33 0.0 1
1 {} {0.933526347305 0.173901316582 0.101044805841} H6 34 0.0 1
8 {} {0.0846427450627 0.179544313772 0.714011398882} O8 35 0.0 1
1 {} {0.184149388642 0.175764246588 0.654258644989} H7 36 0.0 1
14 {} {0.349228239376 0.307729512658 0.0628279003734} Si22 37 0.0 1
14 {} {0.349451931979 0.385861823199 0.444276223811} Si23 38 0.0 1
14 {} {0.599288128698 0.307827505308 0.192607338774} Si24 39 0.0 1
14 {} {0.600038277854 0.383733388002 0.318391038051} Si25 40 0.0 1
14 {} {0.356385334904 0.541995856633 0.433729443419} Si26 41 0.0 1
14 {} {0.607776600051 0.539861278201 0.30909266805} Si27 42 0.0 1
14 {} {0.352279416093 0.458608533495 0.0680361901206} Si28 43 0.0 1
14 {} {0.34539169283 0.229623899763 0.441984311129} Si29 44 0.0 1
14 {} {0.602347024161 0.459786827785 0.196360073674} Si30 45 0.0 1
14 {} {0.595550422851 0.229411159315 0.313868532892} Si31 46 0.0 1
8 {} {0.868540889442 0.591644231962 0.535649957709} O9 47 0.0 1
1 {} {0.94607588951 0.622390867623 0.52517082494} H8 48 0.0 1
8 {} {0.615279598095 0.591061928323 0.211640102635} O10 49 0.0 1
1 {} {0.514247953046 0.594919012571 0.152530458985} H9 50 0.0 1
8 {} {0.834400173843 0.178383813643 0.540941020202} O11 51 0.0 1
1 {} {0.433711880571 0.174697164666 0.600774958738} H10 52 0.0 1
8 {} {0.58471144604 0.177769481159 0.215859280365} O12 53 0.0 1
1 {} {0.683645503796 0.17417291651 0.155735761225} H11 54 0.0 1
14 {} {0.349031724497 0.308171570807 0.564494667182} Si32 55 0.0 1
14 {} {0.350409249431 0.384472491193 0.93961133895} Si33 56 0.0 1
14 {} {0.599205941158 0.308465245512 0.693576590609} Si34 57 0.0 1
14 {} {0.599801360715 0.386472369361 0.812536663876} Si35 58 0.0 1
14 {} {0.351595813362 0.536842126959 0.95266999395} Si36 59 0.0 1
14 {} {0.599811926399 0.540622855571 0.821321247576} Si37 60 0.0 1
14 {} {0.350749836864 0.465373544593 0.560823511409} Si38 61 0.0 1
14 {} {0.345779386105 0.229020130884 0.94272160523} Si39 62 0.0 1
14 {} {0.600575862065 0.464753790704 0.691451603703} Si40 63 0.0 1
14 {} {0.595595536029 0.229749135986 0.814684672446} Si41 64 0.0 1
8 {} {0.861084864332 0.589737269359 0.0444013286528} O13 65 0.0 1
1 {} {0.762183389048 0.594543216865 0.105160184402} H12 66 0.0 1
8 {} {0.597488673489 0.596302903453 0.745640819239} O14 67 0.0 1
14 {} {0.590490944596 0.661520704058 0.747362431456} Si42 68 0.0 1
8 {} {0.834588360265 0.177523277882 0.0409203747776} O15 69 0.0 1
1 {} {0.433473949551 0.174020118882 0.101219983648} H13 70 0.0 1
8 {} {0.584524809579 0.178919830027 0.714428379422} O16 71 0.0 1
1 {} {0.683808781458 0.175406616367 0.654403817817} H14 72 0.0 1
7 {} {0.437867890191 0.68859302026 0.653543785013} N 73 0.0 1
1 {} {0.43656722077 0.752755301006 0.657802113471} H16 74 0.0 1
9 {} {0.7860459871 0.679423870119 0.718555115693} F4 75 0.0 1
9 {} {0.27444112116 0.680440181607 0.382603849954} F5 76 0.0 1
9 {} {0.551304566184 0.678965598175 0.886451665947} F3 77 0.0 1
9 {} {0.141642690068 0.66420143766 0.575817364245} F1 78 0.0 1
9 {} {0.436109896626 0.790346216059 0.658571799681} F2 79 0.0 1
9 {} {0.556964005682 0.675611751652 0.467516615184} F6 80 0.0 1
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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}}}
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@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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@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
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Name string {{}}
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Type string atom
UseColor int 0
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@data
@end