iterations/neb0_image02_iter12.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 {} {0.848040457831 0.306848701975 0.0632279800484} Si1 1 0.0 1
14 {} {0.848378299519 0.385077060967 0.444677636973} Si2 2 0.0 1
14 {} {0.0978807263949 0.306829723085 0.193132351558} Si3 3 0.0 1
14 {} {0.0982586862288 0.383016580049 0.31797253625} Si4 4 0.0 1
14 {} {0.854775583596 0.540849464342 0.435151603731} Si5 5 0.0 1
14 {} {0.103284886134 0.537171478677 0.307939036224} Si6 6 0.0 1
14 {} {0.848824252155 0.458095615367 0.065316342459} Si7 7 0.0 1
14 {} {0.844383617264 0.229016850886 0.442054455906} Si8 8 0.0 1
14 {} {0.0990661661203 0.45818597375 0.19298898107} Si9 9 0.0 1
14 {} {0.0944019566274 0.228357998277 0.314152555961} Si10 10 0.0 1
8 {} {0.357710569128 0.592913462595 0.520202851615} O1 11 0.0 1
14 {} {0.345892082629 0.65772515421 0.52382191425} Si11 12 0.0 1
8 {} {0.111806815301 0.589507171067 0.212265700641} O2 13 0.0 1
1 {} {0.0119449277091 0.593284605691 0.152013963297} H1 14 0.0 1
8 {} {0.333497340224 0.17768908588 0.541420513456} O3 15 0.0 1
1 {} {0.932730975368 0.174638015995 0.601887123021} H2 16 0.0 1
8 {} {0.0833381444678 0.17670462969 0.216038787382} O4 17 0.0 1
1 {} {0.182335761613 0.173202666895 0.155875360198} H3 18 0.0 1
14 {} {0.848039297609 0.307464523023 0.564296630988} Si12 19 0.0 1
14 {} {0.849137113655 0.38328349145 0.939004777978} Si13 20 0.0 1
14 {} {0.0980384864155 0.307712799082 0.693447206455} Si14 21 0.0 1
14 {} {0.0991655198723 0.385735617832 0.812090027653} Si15 22 0.0 1
14 {} {0.849864027392 0.536699876813 0.949393856504} Si16 23 0.0 1
14 {} {0.098059667261 0.539527019621 0.824441666687} Si17 24 0.0 1
14 {} {0.849955146636 0.463938968793 0.562408385059} Si18 25 0.0 1
14 {} {0.844406465446 0.228271592474 0.94278420873} Si19 26 0.0 1
14 {} {0.0990595736878 0.464287305425 0.692666865117} Si20 27 0.0 1
14 {} {0.0944159719417 0.229106756362 0.814975182533} Si21 28 0.0 1
8 {} {0.361050804733 0.588721715382 0.0461226537145} O5 29 0.0 1
1 {} {0.261449592849 0.593305908286 0.106281026334} H4 30 0.0 1
8 {} {0.114765176941 0.597399920276 0.746776459478} O6 31 0.0 1
1 {} {0.0266881070042 0.623758156812 0.733778951313} H5 32 0.0 1
8 {} {0.333358609214 0.17664593195 0.0411033803138} O7 33 0.0 1
1 {} {0.932449300229 0.173290134613 0.101409355013} H6 34 0.0 1
8 {} {0.0835698887308 0.17817747582 0.714831459974} O8 35 0.0 1
1 {} {0.182917221086 0.174759607688 0.654776986018} H7 36 0.0 1
14 {} {0.347853133481 0.306817691759 0.0632766550013} Si22 37 0.0 1
14 {} {0.348705094185 0.384745069402 0.44426255909} Si23 38 0.0 1
14 {} {0.59795994894 0.306793315218 0.192930178956} Si24 39 0.0 1
14 {} {0.598783897451 0.382988708723 0.317678597243} Si25 40 0.0 1
14 {} {0.354470191761 0.538887271129 0.433160598058} Si26 41 0.0 1
14 {} {0.605555489706 0.537662910843 0.308080139149} Si27 42 0.0 1
14 {} {0.349510260074 0.457992031414 0.0660094113648} Si28 43 0.0 1
14 {} {0.344500667443 0.228872647535 0.44199562277} Si29 44 0.0 1
14 {} {0.59987393074 0.458466758949 0.193745114291} Si30 45 0.0 1
14 {} {0.594462001934 0.228309939518 0.31394778187} Si31 46 0.0 1
8 {} {0.846627510987 0.595248783455 0.520569420888} O9 47 0.0 1
1 {} {0.942040710151 0.621058216184 0.52126826792} H8 48 0.0 1
8 {} {0.614379315421 0.589077635462 0.209906028801} O10 49 0.0 1
1 {} {0.512822834804 0.593242206026 0.150978045524} H9 50 0.0 1
8 {} {0.833467466803 0.177912430483 0.54169006601} O11 51 0.0 1
1 {} {0.432634104411 0.174402191979 0.601683232711} H10 52 0.0 1
8 {} {0.58357827911 0.176634657233 0.215877072691} O12 53 0.0 1
1 {} {0.682479222906 0.173183374254 0.155594053848} H11 54 0.0 1
14 {} {0.347972183891 0.307272210944 0.564317290548} Si32 55 0.0 1
14 {} {0.348880914736 0.38327591561 0.93924004084} Si33 56 0.0 1
14 {} {0.59802962812 0.307586016243 0.693354418983} Si34 57 0.0 1
14 {} {0.599026530711 0.38542620434 0.812429786061} Si35 58 0.0 1
14 {} {0.348424610936 0.536540964083 0.950476586583} Si36 59 0.0 1
14 {} {0.597581883189 0.539392670249 0.823665359282} Si37 60 0.0 1
14 {} {0.349524476791 0.463177655935 0.5631627118} Si38 61 0.0 1
14 {} {0.344288348178 0.228249232771 0.942857911474} Si39 62 0.0 1
14 {} {0.599870164179 0.463784450389 0.692400278669} Si40 63 0.0 1
14 {} {0.594344311998 0.229039427623 0.815037417587} Si41 64 0.0 1
8 {} {0.862128274653 0.589232696899 0.0442383033259} O13 65 0.0 1
1 {} {0.762260484021 0.593253777311 0.104788880317} H12 66 0.0 1
8 {} {0.591983897506 0.594680878592 0.742495850972} O14 67 0.0 1
14 {} {0.601440609099 0.659216325042 0.740362531599} Si42 68 0.0 1
8 {} {0.833581421437 0.176683193095 0.0410751075836} O15 69 0.0 1
1 {} {0.432386900609 0.173181312285 0.101261812572} H13 70 0.0 1
8 {} {0.583451493663 0.17810216846 0.714933423513} O16 71 0.0 1
1 {} {0.682777005017 0.174776738729 0.654811291622} H14 72 0.0 1
7 {} {0.468021931034 0.686321119822 0.634664035267} N 73 0.0 1
1 {} {0.456645706938 0.726644134685 0.640390179801} H16 74 0.0 1
9 {} {0.805675540569 0.673231770488 0.721327878489} F4 75 0.0 1
9 {} {0.376871853209 0.680437616417 0.386359789104} F5 76 0.0 1
9 {} {0.558972293126 0.680850741608 0.875447328454} F3 77 0.0 1
9 {} {0.141239439791 0.669332898896 0.544719449995} F1 78 0.0 1
9 {} {0.426074059514 0.792825934159 0.665520514159} F2 79 0.0 1
9 {} {0.571943424209 0.778421372955 0.551531529165} 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