iterations/neb0_image05_iter37.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848591433124 0.307329301942 0.0634723980342} Si1 1 0.0 1
14 {} {0.849192281268 0.385149189279 0.443903764701} Si2 2 0.0 1
14 {} {0.0985643663284 0.307154419717 0.192346829757} Si3 3 0.0 1
14 {} {0.0986541643776 0.383336891275 0.318265372519} Si4 4 0.0 1
14 {} {0.855663407615 0.54083862325 0.436092617737} Si5 5 0.0 1
14 {} {0.103241795745 0.537452553256 0.307829471441} Si6 6 0.0 1
14 {} {0.848773259796 0.458666669542 0.0659223581968} Si7 7 0.0 1
14 {} {0.84512600783 0.229494289747 0.441960602714} Si8 8 0.0 1
14 {} {0.0995391552761 0.458500425114 0.191572810807} Si9 9 0.0 1
14 {} {0.0949568772786 0.228731197326 0.314112052947} Si10 10 0.0 1
8 {} {0.355089012631 0.593251243263 0.519568794621} O1 11 0.0 1
14 {} {0.326710277603 0.656035626118 0.520144435506} Si11 12 0.0 1
8 {} {0.111748239021 0.590036120154 0.211770820098} O2 13 0.0 1
1 {} {0.0122754582494 0.593309561474 0.150843072041} H1 14 0.0 1
8 {} {0.334112570626 0.177866404757 0.540924443686} O3 15 0.0 1
1 {} {0.933229814195 0.174995657001 0.601517122753} H2 16 0.0 1
8 {} {0.0838116558526 0.17693974944 0.216008837219} O4 17 0.0 1
1 {} {0.182876706813 0.173579409557 0.155805875459} H3 18 0.0 1
14 {} {0.849018551015 0.30780812213 0.565193940625} Si12 19 0.0 1
14 {} {0.849208334909 0.383855030792 0.938467261057} Si13 20 0.0 1
14 {} {0.0988510721272 0.308402019838 0.693430088482} Si14 21 0.0 1
14 {} {0.099657987918 0.386645205877 0.81350319467} Si15 22 0.0 1
14 {} {0.849438213211 0.537589707692 0.947709752297} Si16 23 0.0 1
14 {} {0.100923820488 0.541469291621 0.82463167279} Si17 24 0.0 1
14 {} {0.850432236115 0.463975889412 0.56288071097} Si18 25 0.0 1
14 {} {0.845112315098 0.228706775637 0.94246698075} Si19 26 0.0 1
14 {} {0.0990665405262 0.465714756102 0.692120721755} Si20 27 0.0 1
14 {} {0.0952109027124 0.229617039841 0.815137183517} Si21 28 0.0 1
8 {} {0.363449653909 0.589086350932 0.0462771020881} O5 29 0.0 1
1 {} {0.262938801088 0.593450428296 0.105611212028} H4 30 0.0 1
8 {} {0.137634812247 0.601314354542 0.760005553681} O6 31 0.0 1
1 {} {0.0400945360755 0.621990166922 0.726762248669} H5 32 0.0 1
8 {} {0.333940049107 0.17702846527 0.0410289449669} O7 33 0.0 1
1 {} {0.933058418411 0.173694588188 0.101206167698} H6 34 0.0 1
8 {} {0.084150074717 0.178757910068 0.714454164398} O8 35 0.0 1
1 {} {0.183635742349 0.175346401425 0.654448453221} H7 36 0.0 1
14 {} {0.348721017225 0.307331055872 0.0635299870817} Si22 37 0.0 1
14 {} {0.349122528623 0.385106304567 0.443314758605} Si23 38 0.0 1
14 {} {0.598670023748 0.3073861902 0.192412212256} Si24 39 0.0 1
14 {} {0.599649461189 0.383403698865 0.318692893079} Si25 40 0.0 1
14 {} {0.354447543566 0.538678980296 0.431828967303} Si26 41 0.0 1
14 {} {0.606514229744 0.538716615459 0.309618412158} Si27 42 0.0 1
14 {} {0.351143931442 0.458517869366 0.0676326140766} Si28 43 0.0 1
14 {} {0.34502285739 0.229293276992 0.441771406704} Si29 44 0.0 1
14 {} {0.600767558152 0.459200505213 0.194102802541} Si30 45 0.0 1
14 {} {0.595117945339 0.228979144308 0.314158615} Si31 46 0.0 1
8 {} {0.853040005866 0.593815467302 0.529174895816} O9 47 0.0 1
1 {} {0.943446839657 0.62099040166 0.521066152206} H8 48 0.0 1
8 {} {0.613752335509 0.590685016562 0.212194340269} O10 49 0.0 1
1 {} {0.513420906596 0.593623567516 0.151632895405} H9 50 0.0 1
8 {} {0.833935580903 0.17813933415 0.541280516537} O11 51 0.0 1
1 {} {0.43329217763 0.174641195005 0.601199379614} H10 52 0.0 1
8 {} {0.584142051052 0.177211458692 0.215974320052} O12 53 0.0 1
1 {} {0.683124114389 0.17381086574 0.155712091026} H11 54 0.0 1
14 {} {0.348525337767 0.307660718682 0.565001804361} Si32 55 0.0 1
14 {} {0.349848381649 0.38402186226 0.939071453747} Si33 56 0.0 1
14 {} {0.598737710917 0.308093356288 0.692871697506} Si34 57 0.0 1
14 {} {0.599387097141 0.386086143021 0.813028183825} Si35 58 0.0 1
14 {} {0.347758449244 0.536638076665 0.950612940048} Si36 59 0.0 1
14 {} {0.596054346349 0.539808227548 0.824058683743} Si37 60 0.0 1
14 {} {0.349613581393 0.463786545247 0.564005267822} Si38 61 0.0 1
14 {} {0.34514651508 0.22869654366 0.942606529411} Si39 62 0.0 1
14 {} {0.60044005109 0.46456392117 0.691115335518} Si40 63 0.0 1
14 {} {0.595058341194 0.229433101793 0.815035261691} Si41 64 0.0 1
8 {} {0.861714826312 0.58992604999 0.0441936335186} O13 65 0.0 1
1 {} {0.762307669917 0.593800017515 0.10496887598} H12 66 0.0 1
8 {} {0.590848832219 0.596097272406 0.742346923547} O14 67 0.0 1
14 {} {0.607401721748 0.659461430807 0.737478919377} Si42 68 0.0 1
8 {} {0.834054178277 0.177066100878 0.0409404978299} O15 69 0.0 1
1 {} {0.432996091937 0.173713983774 0.101253222657} H13 70 0.0 1
8 {} {0.583991144036 0.178455049478 0.714677617781} O16 71 0.0 1
1 {} {0.683406003973 0.175188981059 0.654554725488} H14 72 0.0 1
7 {} {0.481974728619 0.687339153837 0.614120230119} N 73 0.0 1
1 {} {0.43079834526 0.752161471896 0.656501717705} H16 74 0.0 1
9 {} {0.805124857562 0.67792814246 0.719343415216} F4 75 0.0 1
9 {} {0.342360746944 0.678452179531 0.383454806089} F5 76 0.0 1
9 {} {0.547791082729 0.681984949968 0.868330715672} F3 77 0.0 1
9 {} {0.13030288272 0.669907162726 0.562880553717} F1 78 0.0 1
9 {} {0.418895355136 0.789786956794 0.678122723655} F2 79 0.0 1
9 {} {0.586194700836 0.71772612814 0.530981284754} 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