iterations/neb0_image05_iter38.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 {} {0.848592449988 0.307330957895 0.0634969968934} Si1 1 0.0 1
14 {} {0.849204411413 0.38514792693 0.4438879888} Si2 2 0.0 1
14 {} {0.0985659489731 0.307158857013 0.192330504474} Si3 3 0.0 1
14 {} {0.0986579500143 0.383341157199 0.31828167953} Si4 4 0.0 1
14 {} {0.855629570541 0.540816172484 0.436100763788} Si5 5 0.0 1
14 {} {0.103238999357 0.537452942416 0.307846293973} Si6 6 0.0 1
14 {} {0.848831762765 0.458680664172 0.0658873966431} Si7 7 0.0 1
14 {} {0.845125923039 0.22949613849 0.441952104739} Si8 8 0.0 1
14 {} {0.0995493628167 0.458504844838 0.191564291071} Si9 9 0.0 1
14 {} {0.0949579727914 0.228732818689 0.314120316526} Si10 10 0.0 1
8 {} {0.355107995982 0.593163542876 0.519641625433} O1 11 0.0 1
14 {} {0.326895827073 0.656026041847 0.520085610216} Si11 12 0.0 1
8 {} {0.111716481729 0.590051396848 0.211810112963} O2 13 0.0 1
1 {} {0.0122781241565 0.593293034918 0.150862483723} H1 14 0.0 1
8 {} {0.334118819336 0.177865295383 0.540922264543} O3 15 0.0 1
1 {} {0.933232322007 0.174999762598 0.601519570853} H2 16 0.0 1
8 {} {0.0838173964368 0.176934717361 0.216013606978} O4 17 0.0 1
1 {} {0.182877189116 0.173583298789 0.15580372915} H3 18 0.0 1
14 {} {0.849019444946 0.307810656123 0.565215054472} Si12 19 0.0 1
14 {} {0.849206589788 0.38385084969 0.938442572729} Si13 20 0.0 1
14 {} {0.0988586216352 0.308406075216 0.693402491747} Si14 21 0.0 1
14 {} {0.099658502403 0.386656380557 0.81351830158} Si15 22 0.0 1
14 {} {0.849429195097 0.537616366683 0.94764340389} Si16 23 0.0 1
14 {} {0.101051374676 0.541437524297 0.824698172152} Si17 24 0.0 1
14 {} {0.850435824234 0.463967112188 0.562956270732} Si18 25 0.0 1
14 {} {0.845108980516 0.228708567914 0.942460740067} Si19 26 0.0 1
14 {} {0.0990536975877 0.465732720165 0.692129099553} Si20 27 0.0 1
14 {} {0.0952107935032 0.22961584655 0.815149413757} Si21 28 0.0 1
8 {} {0.363440986083 0.589090280729 0.0462725481176} O5 29 0.0 1
1 {} {0.262972126885 0.593446916956 0.105600696395} H4 30 0.0 1
8 {} {0.137883204737 0.601377746038 0.759811088988} O6 31 0.0 1
1 {} {0.039748578095 0.621856979071 0.727019462806} H5 32 0.0 1
8 {} {0.333945712822 0.177023451035 0.0410249516467} O7 33 0.0 1
1 {} {0.933058524889 0.173697997879 0.101206656621} H6 34 0.0 1
8 {} {0.0841563897136 0.178750281404 0.714460324243} O8 35 0.0 1
1 {} {0.183637031377 0.175348699888 0.654446177865} H7 36 0.0 1
14 {} {0.348723699258 0.307334638416 0.0635541475587} Si22 37 0.0 1
14 {} {0.349098952578 0.385124810337 0.443307205599} Si23 38 0.0 1
14 {} {0.598668900024 0.307384324369 0.192394161943} Si24 39 0.0 1
14 {} {0.599641390717 0.383406678202 0.31871090756} Si25 40 0.0 1
14 {} {0.354458173496 0.538582053588 0.431709877511} Si26 41 0.0 1
14 {} {0.606534363689 0.538685102804 0.309575572704} Si27 42 0.0 1
14 {} {0.351117430625 0.45851090591 0.0676435778209} Si28 43 0.0 1
14 {} {0.345024575831 0.229298136333 0.441760807081} Si29 44 0.0 1
14 {} {0.600772716575 0.459190690662 0.194033094607} Si30 45 0.0 1
14 {} {0.595117798417 0.228979687666 0.314171013408} Si31 46 0.0 1
8 {} {0.852957390297 0.593819494622 0.529163522325} O9 47 0.0 1
1 {} {0.943272115688 0.620968083776 0.520884613235} H8 48 0.0 1
8 {} {0.613717475132 0.590704403432 0.212245636119} O10 49 0.0 1
1 {} {0.513411727057 0.593601475675 0.151672270479} H9 50 0.0 1
8 {} {0.83394139413 0.178134862475 0.541277100193} O11 51 0.0 1
1 {} {0.43329735512 0.174647317223 0.601200735453} H10 52 0.0 1
8 {} {0.58414647159 0.177206811104 0.215980014606} O12 53 0.0 1
1 {} {0.683124125599 0.173815418308 0.155712243379} H11 54 0.0 1
14 {} {0.348532637065 0.307672936811 0.565013785093} Si32 55 0.0 1
14 {} {0.349841320858 0.384019682962 0.939049179426} Si33 56 0.0 1
14 {} {0.598738640393 0.308098428661 0.692850460724} Si34 57 0.0 1
14 {} {0.599376001546 0.386087687789 0.813061849348} Si35 58 0.0 1
14 {} {0.347776463072 0.536628728488 0.950632885251} Si36 59 0.0 1
14 {} {0.5960015625 0.539798400615 0.824089653468} Si37 60 0.0 1
14 {} {0.349577884645 0.463795908059 0.564070768629} Si38 61 0.0 1
14 {} {0.345149041367 0.228697603253 0.94259831626} Si39 62 0.0 1
14 {} {0.600414019884 0.464563067435 0.691070115485} Si40 63 0.0 1
14 {} {0.595057479165 0.229434671397 0.815043024987} Si41 64 0.0 1
8 {} {0.861678454031 0.589948647145 0.0441998688776} O13 65 0.0 1
1 {} {0.762278876821 0.59380026658 0.104983695045} H12 66 0.0 1
8 {} {0.590744876801 0.596054356364 0.742277856842} O14 67 0.0 1
14 {} {0.607407958184 0.65943817081 0.737227131385} Si42 68 0.0 1
8 {} {0.834058911731 0.177061076169 0.0409356451953} O15 69 0.0 1
1 {} {0.432995544517 0.173717710135 0.101256027027} H13 70 0.0 1
8 {} {0.583997996766 0.178449357273 0.714682828549} O16 71 0.0 1
1 {} {0.683408091414 0.175191654355 0.654553504626} H14 72 0.0 1
7 {} {0.482180660033 0.687298953032 0.613860783642} N 73 0.0 1
1 {} {0.430418179294 0.752144492897 0.656730650735} H16 74 0.0 1
9 {} {0.805381394613 0.677985840668 0.719228629862} F4 75 0.0 1
9 {} {0.342445240122 0.678526989908 0.383257259075} F5 76 0.0 1
9 {} {0.547561551458 0.682092043551 0.868090305777} F3 77 0.0 1
9 {} {0.130208583821 0.670003846471 0.562863013346} F1 78 0.0 1
9 {} {0.418520125922 0.790072300699 0.678529184595} F2 79 0.0 1
9 {} {0.586990993888 0.71748257246 0.531513622714} 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