iterations/neb0_image06_iter45.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.84912088727 0.307626245709 0.0635419687839} Si1 1 0.0 1
14 {} {0.849873640389 0.385165658441 0.443792882387} Si2 2 0.0 1
14 {} {0.0990619477015 0.307443056029 0.192070455993} Si3 3 0.0 1
14 {} {0.099103449323 0.383568567683 0.318390134897} Si4 4 0.0 1
14 {} {0.856305972857 0.540648340087 0.436961464516} Si5 5 0.0 1
14 {} {0.102964367736 0.537663177197 0.307334621024} Si6 6 0.0 1
14 {} {0.849872910293 0.458909634405 0.0661466131245} Si7 7 0.0 1
14 {} {0.845333491319 0.229691450458 0.441969035218} Si8 8 0.0 1
14 {} {0.0999032429625 0.458676596003 0.191808595693} Si9 9 0.0 1
14 {} {0.095162920813 0.228947967006 0.314066314363} Si10 10 0.0 1
8 {} {0.357188980831 0.593013617388 0.518766655182} O1 11 0.0 1
14 {} {0.316696502066 0.655180877396 0.520585602998} Si11 12 0.0 1
8 {} {0.111411872134 0.590130869645 0.211691972747} O2 13 0.0 1
1 {} {0.012127108124 0.593159092194 0.150251251555} H1 14 0.0 1
8 {} {0.334575170432 0.178064894345 0.540575171174} O3 15 0.0 1
1 {} {0.933434137924 0.175246408299 0.601333824236} H2 16 0.0 1
8 {} {0.0842125897277 0.177132042159 0.216171326638} O4 17 0.0 1
1 {} {0.183117095444 0.173836838935 0.155785302914} H3 18 0.0 1
14 {} {0.849399409659 0.307984278578 0.565598452926} Si12 19 0.0 1
14 {} {0.849461758168 0.384164780492 0.938212611215} Si13 20 0.0 1
14 {} {0.0993497080257 0.308955843032 0.693373344007} Si14 21 0.0 1
14 {} {0.100091432742 0.387406280878 0.81363944452} Si15 22 0.0 1
14 {} {0.849884151368 0.537752207663 0.948200470803} Si16 23 0.0 1
14 {} {0.10404843106 0.543007022803 0.825199826429} Si17 24 0.0 1
14 {} {0.850959510662 0.463837964524 0.563633259215} Si18 25 0.0 1
14 {} {0.845316488942 0.228941808619 0.942411057985} Si19 26 0.0 1
14 {} {0.0997732080552 0.466518756319 0.691631074744} Si20 27 0.0 1
14 {} {0.0955222505554 0.229950572014 0.815193451109} Si21 28 0.0 1
8 {} {0.364449141382 0.589125559712 0.0462231487424} O5 29 0.0 1
1 {} {0.263900841596 0.593628966013 0.105419954099} H4 30 0.0 1
8 {} {0.142060151923 0.602497317715 0.768664422841} O6 31 0.0 1
1 {} {0.0523990628719 0.619820123937 0.720829107523} H5 32 0.0 1
8 {} {0.334351305183 0.177275709079 0.0408886635362} O7 33 0.0 1
1 {} {0.933349188167 0.173959338224 0.101130167171} H6 34 0.0 1
8 {} {0.0845630814273 0.179175123899 0.714400848669} O8 35 0.0 1
1 {} {0.183954008155 0.175734753349 0.65430339768} H7 36 0.0 1
14 {} {0.349128680482 0.307649713311 0.0635987522556} Si22 37 0.0 1
14 {} {0.349010504785 0.385643129512 0.443382851087} Si23 38 0.0 1
14 {} {0.599095790835 0.307707660058 0.192098555956} Si24 39 0.0 1
14 {} {0.599899824465 0.383797066288 0.318956636075} Si25 40 0.0 1
14 {} {0.354898255157 0.537928163799 0.429734868388} Si26 41 0.0 1
14 {} {0.607799182741 0.538930454898 0.308984669347} Si27 42 0.0 1
14 {} {0.351539947684 0.458514886912 0.068710644354} Si28 43 0.0 1
14 {} {0.345230786246 0.229560458496 0.441759645928} Si29 44 0.0 1
14 {} {0.601749467023 0.459476595183 0.193868340311} Si30 45 0.0 1
14 {} {0.595348297938 0.229264874258 0.314149837219} Si31 46 0.0 1
8 {} {0.85737407567 0.592397479042 0.533087656544} O9 47 0.0 1
1 {} {0.940430907273 0.621101927317 0.519610684152} H8 48 0.0 1
8 {} {0.613685632249 0.591392785811 0.213401943261} O10 49 0.0 1
1 {} {0.513616635742 0.593682461 0.152428413061} H9 50 0.0 1
8 {} {0.834316153647 0.178260660749 0.540903577242} O11 51 0.0 1
1 {} {0.433625692298 0.174848826466 0.600981956699} H10 52 0.0 1
8 {} {0.584577299185 0.177531122949 0.216076788809} O12 53 0.0 1
1 {} {0.683453230455 0.174186745075 0.155695588257} H11 54 0.0 1
14 {} {0.348912018221 0.308091070733 0.56517167585} Si32 55 0.0 1
14 {} {0.350104792795 0.384356429206 0.939002564873} Si33 56 0.0 1
14 {} {0.599034011673 0.308374044762 0.692803764678} Si34 57 0.0 1
14 {} {0.59944638228 0.386291661055 0.813434110802} Si35 58 0.0 1
14 {} {0.349533325382 0.536420903232 0.951917794683} Si36 59 0.0 1
14 {} {0.597044763609 0.538712362951 0.825542256964} Si37 60 0.0 1
14 {} {0.349699725948 0.464314137935 0.564181917957} Si38 61 0.0 1
14 {} {0.345512235058 0.22891700522 0.942553351599} Si39 62 0.0 1
14 {} {0.600494644493 0.464461472591 0.690277882905} Si40 63 0.0 1
14 {} {0.595324277967 0.22963650521 0.814939895889} Si41 64 0.0 1
8 {} {0.86099381628 0.590243000559 0.0440657552681} O13 65 0.0 1
1 {} {0.762112673468 0.594014488868 0.104929818768} H12 66 0.0 1
8 {} {0.593771860607 0.595017090331 0.742932699531} O14 67 0.0 1
14 {} {0.602509324088 0.659178173728 0.739166668753} Si42 68 0.0 1
8 {} {0.834478860115 0.177303432495 0.040730498827} O15 69 0.0 1
1 {} {0.433254888526 0.174032648499 0.101274717816} H13 70 0.0 1
8 {} {0.58445901964 0.178671131383 0.714721944725} O16 71 0.0 1
1 {} {0.683699019804 0.17545144688 0.65442081738} H14 72 0.0 1
7 {} {0.472880061594 0.687613007504 0.617113517335} N 73 0.0 1
1 {} {0.43127727108 0.752890359446 0.656696338749} H16 74 0.0 1
9 {} {0.796106552197 0.679799924354 0.716649797382} F4 75 0.0 1
9 {} {0.311924774411 0.680010318039 0.38499203785} F5 76 0.0 1
9 {} {0.539797041028 0.682587642918 0.866973180694} F3 77 0.0 1
9 {} {0.126251579666 0.669780026581 0.573260198758} F1 78 0.0 1
9 {} {0.429968810934 0.792486151117 0.666567160524} F2 79 0.0 1
9 {} {0.600371206046 0.700063109556 0.522303636169} 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
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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