iterations/neb0_image03_iter18.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848327588699 0.307073174993 0.0629405115137} Si1 1 0.0 1
14 {} {0.848747715186 0.385123300752 0.444644294619} Si2 2 0.0 1
14 {} {0.0982210318518 0.30698991771 0.193080012971} Si3 3 0.0 1
14 {} {0.0985042416347 0.383135582832 0.317862612024} Si4 4 0.0 1
14 {} {0.856064553033 0.541413350051 0.436300171915} Si5 5 0.0 1
14 {} {0.103295157876 0.537280947789 0.307077395187} Si6 6 0.0 1
14 {} {0.84836668385 0.458304817956 0.0655875233662} Si7 7 0.0 1
14 {} {0.844749578629 0.229238640361 0.442167594427} Si8 8 0.0 1
14 {} {0.0991225841913 0.458275633461 0.192836092584} Si9 9 0.0 1
14 {} {0.0946664251309 0.228542676023 0.313956151398} Si10 10 0.0 1
8 {} {0.355147850873 0.593198585713 0.520677774368} O1 11 0.0 1
14 {} {0.33966936987 0.658406629692 0.526170748531} Si11 12 0.0 1
8 {} {0.11196520192 0.589465408006 0.211519911576} O2 13 0.0 1
1 {} {0.012211793434 0.593540241872 0.151374269712} H1 14 0.0 1
8 {} {0.333789224444 0.177800438594 0.541208720746} O3 15 0.0 1
1 {} {0.932936045732 0.174747712419 0.601678741348} H2 16 0.0 1
8 {} {0.083573715866 0.176894785535 0.215976022484} O4 17 0.0 1
1 {} {0.182581567502 0.173329318016 0.155871918559} H3 18 0.0 1
14 {} {0.848529848685 0.307641746546 0.564377719855} Si12 19 0.0 1
14 {} {0.849115631853 0.383612013391 0.939028288248} Si13 20 0.0 1
14 {} {0.0984536693727 0.308086938626 0.693860905862} Si14 21 0.0 1
14 {} {0.0994330198114 0.386175073045 0.812284894932} Si15 22 0.0 1
14 {} {0.849209817957 0.536838590849 0.950145545392} Si16 23 0.0 1
14 {} {0.098429331827 0.540794342648 0.823526339065} Si17 24 0.0 1
14 {} {0.850133385977 0.464007335134 0.561873659786} Si18 25 0.0 1
14 {} {0.844761418911 0.228471950591 0.942764763095} Si19 26 0.0 1
14 {} {0.0992908001453 0.464467828566 0.692185589518} Si20 27 0.0 1
14 {} {0.0948061361756 0.229389943008 0.814864955175} Si21 28 0.0 1
8 {} {0.361542484603 0.588786749432 0.0463015522087} O5 29 0.0 1
1 {} {0.261932414913 0.593537738443 0.106352582697} H4 30 0.0 1
8 {} {0.121763131621 0.597683221436 0.753880291382} O6 31 0.0 1
1 {} {0.0359513997249 0.62535848142 0.728356361427} H5 32 0.0 1
8 {} {0.333660893628 0.176920117696 0.0411202268818} O7 33 0.0 1
1 {} {0.932740561929 0.173436518929 0.101299399473} H6 34 0.0 1
8 {} {0.083860136138 0.178562729949 0.714597350304} O8 35 0.0 1
1 {} {0.183248443763 0.17500485794 0.654646038544} H7 36 0.0 1
14 {} {0.348200992218 0.30705700615 0.0630160166661} Si22 37 0.0 1
14 {} {0.349000247243 0.384724150559 0.444118393433} Si23 38 0.0 1
14 {} {0.598309747351 0.307086515364 0.192958840249} Si24 39 0.0 1
14 {} {0.59916057454 0.383252751266 0.317715567518} Si25 40 0.0 1
14 {} {0.353600362716 0.539599943652 0.434040031327} Si26 41 0.0 1
14 {} {0.60587614006 0.538494375616 0.30873465759} Si27 42 0.0 1
14 {} {0.35055755068 0.458213615808 0.0665891901847} Si28 43 0.0 1
14 {} {0.344736733722 0.229030755563 0.442066367618} Si29 44 0.0 1
14 {} {0.600362125822 0.459025692169 0.195068932447} Si30 45 0.0 1
14 {} {0.594754530259 0.228618393808 0.313877030247} Si31 46 0.0 1
8 {} {0.85171342824 0.594483187678 0.52462259711} O9 47 0.0 1
1 {} {0.944429496352 0.621273480666 0.523404592445} H8 48 0.0 1
8 {} {0.614613119593 0.58956231856 0.210113695992} O10 49 0.0 1
1 {} {0.51341912647 0.593786461897 0.150958865033} H9 50 0.0 1
8 {} {0.833701271913 0.178089867823 0.54152143011} O11 51 0.0 1
1 {} {0.432889078175 0.174437469501 0.601435822308} H10 52 0.0 1
8 {} {0.583862658642 0.176980936188 0.21585614041} O12 53 0.0 1
1 {} {0.682787183754 0.173425930715 0.155660132033} H11 54 0.0 1
14 {} {0.348227474414 0.30738607538 0.564335064845} Si32 55 0.0 1
14 {} {0.349445748512 0.383638590396 0.939382146864} Si33 56 0.0 1
14 {} {0.598380162144 0.307818420745 0.693516473964} Si34 57 0.0 1
14 {} {0.599265348921 0.385731471189 0.812235661787} Si35 58 0.0 1
14 {} {0.349740816505 0.536652229866 0.951279621383} Si36 59 0.0 1
14 {} {0.597998864942 0.540151684091 0.82238468327} Si37 60 0.0 1
14 {} {0.349909950901 0.463205564947 0.562662073258} Si38 61 0.0 1
14 {} {0.344703266056 0.228462190769 0.94286019193} Si39 62 0.0 1
14 {} {0.600157342021 0.46409759995 0.692238917931} Si40 63 0.0 1
14 {} {0.594696958344 0.229230497584 0.81487415397} Si41 64 0.0 1
8 {} {0.862182883516 0.589357470836 0.0441970834796} O13 65 0.0 1
1 {} {0.762581804043 0.593559791681 0.10479289707} H12 66 0.0 1
8 {} {0.593094137263 0.59511184588 0.742503922481} O14 67 0.0 1
14 {} {0.600318367287 0.660015768762 0.741304083781} Si42 68 0.0 1
8 {} {0.833825386949 0.176946398726 0.0410706807501} O15 69 0.0 1
1 {} {0.432689884619 0.173384671314 0.101228582931} H13 70 0.0 1
8 {} {0.583711531659 0.178352499992 0.714765297305} O16 71 0.0 1
1 {} {0.683046720945 0.174933973945 0.654711785821} H14 72 0.0 1
7 {} {0.459850408751 0.685452784016 0.638857741793} N 73 0.0 1
1 {} {0.453396736638 0.727839830267 0.641228112878} H16 74 0.0 1
9 {} {0.803035476745 0.674410088266 0.721476290446} F4 75 0.0 1
9 {} {0.362730368392 0.679628357354 0.388360169452} F5 76 0.0 1
9 {} {0.555912551284 0.680591516825 0.876833385252} F3 77 0.0 1
9 {} {0.133327529554 0.668201899468 0.553167681486} F1 78 0.0 1
9 {} {0.433270065473 0.789669528986 0.660305207641} F2 79 0.0 1
9 {} {0.569765663438 0.761923373501 0.529524179458} 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
@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