./iterations/neb0_image03_iter9.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 {} {0.848273112652 0.307035033801 0.0630412481701} Si1 1 0.0 1
14 {} {0.848678235413 0.385126150244 0.444597132759} Si2 2 0.0 1
14 {} {0.0981377778996 0.306967706389 0.1930512373} Si3 3 0.0 1
14 {} {0.098499202145 0.383109494193 0.317917057105} Si4 4 0.0 1
14 {} {0.855719201187 0.54113884264 0.435758453591} Si5 5 0.0 1
14 {} {0.10325784083 0.537248704177 0.307366934952} Si6 6 0.0 1
14 {} {0.848494290169 0.458275011044 0.0655194591912} Si7 7 0.0 1
14 {} {0.844638357312 0.229176362365 0.442134471481} Si8 8 0.0 1
14 {} {0.099079140165 0.458268086529 0.192829894566} Si9 9 0.0 1
14 {} {0.094586774761 0.228502363785 0.314009098914} Si10 10 0.0 1
8 {} {0.351644504616 0.592190916143 0.52165503564} O1 11 0.0 1
14 {} {0.344785204231 0.657433672606 0.526006059547} Si11 12 0.0 1
8 {} {0.112049404745 0.589515747233 0.21161609933} O2 13 0.0 1
1 {} {0.0121429443002 0.593481576286 0.151491871378} H1 14 0.0 1
8 {} {0.333703433368 0.177772888072 0.541224536945} O3 15 0.0 1
1 {} {0.932872192828 0.17474347476 0.601734337419} H2 16 0.0 1
8 {} {0.0835355696424 0.176862693416 0.216039706111} O4 17 0.0 1
1 {} {0.182507624276 0.173318553533 0.155870832556} H3 18 0.0 1
14 {} {0.848369586734 0.307605514234 0.5643788208} Si12 19 0.0 1
14 {} {0.849154816082 0.383530462814 0.938986321291} Si13 20 0.0 1
14 {} {0.0983041132341 0.308029689959 0.693701176194} Si14 21 0.0 1
14 {} {0.0994020273676 0.386154473052 0.812296835717} Si15 22 0.0 1
14 {} {0.850540116228 0.536827018071 0.949850930129} Si16 23 0.0 1
14 {} {0.0986928375791 0.539375379316 0.82435066183} Si17 24 0.0 1
14 {} {0.850190664058 0.464024739548 0.562018293095} Si18 25 0.0 1
14 {} {0.844630868362 0.228427744972 0.942795705266} Si19 26 0.0 1
14 {} {0.0994291475175 0.464660930501 0.692341214204} Si20 27 0.0 1
14 {} {0.0946768155231 0.229324081116 0.814928274504} Si21 28 0.0 1
8 {} {0.361388380773 0.588850364294 0.0462034856702} O5 29 0.0 1
1 {} {0.26175646444 0.593464313042 0.10643539029} H4 30 0.0 1
8 {} {0.118664890411 0.597041068693 0.753349547242} O6 31 0.0 1
1 {} {0.0346624708819 0.626262177762 0.727532712077} H5 32 0.0 1
8 {} {0.333600812371 0.176865018496 0.0410845528692} O7 33 0.0 1
1 {} {0.93265072647 0.173426737953 0.101342080636} H6 34 0.0 1
8 {} {0.0838068235955 0.178495973874 0.714684214919} O8 35 0.0 1
1 {} {0.18316239491 0.174976232911 0.654669388302} H7 36 0.0 1
14 {} {0.348117503577 0.307015944007 0.0631107499514} Si22 37 0.0 1
14 {} {0.34898691369 0.384728692675 0.444115733406} Si23 38 0.0 1
14 {} {0.598250396139 0.307032440816 0.192895840679} Si24 39 0.0 1
14 {} {0.599085956656 0.383203682453 0.317700286406} Si25 40 0.0 1
14 {} {0.353586646583 0.538909058248 0.433432429954} Si26 41 0.0 1
14 {} {0.605662090018 0.538518639132 0.30905031595} Si27 42 0.0 1
14 {} {0.35026090199 0.458146405441 0.0664644605515} Si28 43 0.0 1
14 {} {0.344655231454 0.228990819026 0.442067422186} Si29 44 0.0 1
14 {} {0.600236001244 0.45901613075 0.194878769595} Si30 45 0.0 1
14 {} {0.594655557637 0.228540843951 0.313880321713} Si31 46 0.0 1
8 {} {0.850750635945 0.594609868589 0.523802070727} O9 47 0.0 1
1 {} {0.94406078076 0.621245361338 0.523651382268} H8 48 0.0 1
8 {} {0.615001579011 0.589418370912 0.209536965839} O10 49 0.0 1
1 {} {0.513223465744 0.593659416289 0.150850218303} H9 50 0.0 1
8 {} {0.833642973474 0.178051121135 0.541529778787} O11 51 0.0 1
1 {} {0.432793278497 0.174447620909 0.60150039933} H10 52 0.0 1
8 {} {0.58381153751 0.176902537954 0.215890797808} O12 53 0.0 1
1 {} {0.682706275727 0.173389454437 0.155624940849} H11 54 0.0 1
14 {} {0.348144338492 0.30736516867 0.5643540797} Si32 55 0.0 1
14 {} {0.349320102349 0.383545346895 0.939283164574} Si33 56 0.0 1
14 {} {0.59825139096 0.307772562914 0.693422449582} Si34 57 0.0 1
14 {} {0.599236378021 0.385666728016 0.812333274892} Si35 58 0.0 1
14 {} {0.349321112823 0.536649558018 0.951186669151} Si36 59 0.0 1
14 {} {0.598148198693 0.539794848602 0.822547300058} Si37 60 0.0 1
14 {} {0.34980673156 0.463159648753 0.562694810915} Si38 61 0.0 1
14 {} {0.344580036279 0.228416467705 0.942880830067} Si39 62 0.0 1
14 {} {0.600116412312 0.463985353587 0.692130750793} Si40 63 0.0 1
14 {} {0.594578160946 0.229188114951 0.814925067274} Si41 64 0.0 1
8 {} {0.86202639072 0.589379669294 0.0441364642407} O13 65 0.0 1
1 {} {0.762462479137 0.593435068849 0.104935538291} H12 66 0.0 1
8 {} {0.592849748605 0.594719416445 0.742861536581} O14 67 0.0 1
14 {} {0.599764560995 0.65994581829 0.740091717906} Si42 68 0.0 1
8 {} {0.833785570929 0.176888366339 0.041033104395} O15 69 0.0 1
1 {} {0.4326109869 0.173358589883 0.101238054395} H13 70 0.0 1
8 {} {0.583658893129 0.178314310803 0.714840523068} O16 71 0.0 1
1 {} {0.682962368332 0.174926526246 0.654725222083} H14 72 0.0 1
7 {} {0.464807759324 0.686311157629 0.635941894157} N 73 0.0 1
1 {} {0.454331876948 0.730731101242 0.641211069963} H16 74 0.0 1
9 {} {0.803535446964 0.674322817897 0.721473930691} F4 75 0.0 1
9 {} {0.362312715809 0.680921016991 0.385759724797} F5 76 0.0 1
9 {} {0.556078927504 0.680706551814 0.87596405432} F3 77 0.0 1
9 {} {0.141585702561 0.668214419142 0.551128903426} F1 78 0.0 1
9 {} {0.428371963152 0.791790279195 0.664406626542} F2 79 0.0 1
9 {} {0.568217931905 0.761589797803 0.53594861423} 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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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