iterations/neb0_image05_iter29.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 {} {0.848613817609 0.307326498002 0.0631826016851} Si1 1 0.0 1
14 {} {0.849144635181 0.385169506373 0.444250563701} Si2 2 0.0 1
14 {} {0.09856606048 0.30713490261 0.192563685863} Si3 3 0.0 1
14 {} {0.0986489959709 0.383307906594 0.317934609813} Si4 4 0.0 1
14 {} {0.856342487693 0.541190869773 0.436196802702} Si5 5 0.0 1
14 {} {0.103087452548 0.537391499106 0.307407864387} Si6 6 0.0 1
14 {} {0.84805438736 0.458594756145 0.066160325843} Si7 7 0.0 1
14 {} {0.84511940321 0.229487134858 0.442029605391} Si8 8 0.0 1
14 {} {0.0993660592516 0.458454128775 0.191815419821} Si9 9 0.0 1
14 {} {0.0949488149973 0.228726453941 0.314043364953} Si10 10 0.0 1
8 {} {0.354767796865 0.594312988291 0.519195831941} O1 11 0.0 1
14 {} {0.325382844056 0.656245358419 0.521261954645} Si11 12 0.0 1
8 {} {0.111967448424 0.589867157587 0.21131744134} O2 13 0.0 1
1 {} {0.0123844901815 0.593488515689 0.150709377994} H1 14 0.0 1
8 {} {0.334076719351 0.177888041354 0.540940519976} O3 15 0.0 1
1 {} {0.933193941099 0.174959970419 0.601482083266} H2 16 0.0 1
8 {} {0.0837802828266 0.177001930129 0.215955682657} O4 17 0.0 1
1 {} {0.182867804236 0.173547223399 0.155831539554} H3 18 0.0 1
14 {} {0.849015734843 0.307802829627 0.564914578765} Si12 19 0.0 1
14 {} {0.849233048128 0.383930761732 0.938880171296} Si13 20 0.0 1
14 {} {0.0987935317998 0.308422344727 0.693793738039} Si14 21 0.0 1
14 {} {0.0996878891924 0.386600187726 0.813052415064} Si15 22 0.0 1
14 {} {0.849110917906 0.537272681051 0.948499655413} Si16 23 0.0 1
14 {} {0.0997264257999 0.542045392794 0.824028047555} Si17 24 0.0 1
14 {} {0.850440324535 0.464030296639 0.562094362388} Si18 25 0.0 1
14 {} {0.845139431825 0.228700102167 0.942518144437} Si19 26 0.0 1
14 {} {0.0992451289105 0.465221787664 0.691696492313} Si20 27 0.0 1
14 {} {0.0952180235543 0.229655939145 0.815023181745} Si21 28 0.0 1
8 {} {0.363219351384 0.589051815112 0.046381554692} O5 29 0.0 1
1 {} {0.262684448524 0.593511132814 0.105736044338} H4 30 0.0 1
8 {} {0.132558788402 0.600712929615 0.762059337135} O6 31 0.0 1
1 {} {0.0459341060753 0.623347126372 0.723989556312} H5 32 0.0 1
8 {} {0.333915909526 0.177092124881 0.041080787594} O7 33 0.0 1
1 {} {0.933053582046 0.173669219647 0.101196011325} H6 34 0.0 1
8 {} {0.0841216902998 0.178855532872 0.714382947323} O8 35 0.0 1
1 {} {0.183619519795 0.175336582692 0.654474496016} H7 36 0.0 1
14 {} {0.348686794963 0.307315112524 0.0632444862178} Si22 37 0.0 1
14 {} {0.349321118145 0.38490561229 0.443579329192} Si23 38 0.0 1
14 {} {0.598699468302 0.307427006314 0.192616857509} Si24 39 0.0 1
14 {} {0.599715302562 0.383459024861 0.318308540325} Si25 40 0.0 1
14 {} {0.353922733247 0.539393453879 0.432742720041} Si26 41 0.0 1
14 {} {0.606511489564 0.538981233688 0.309847502134} Si27 42 0.0 1
14 {} {0.351538702255 0.458578686453 0.0675273238913} Si28 43 0.0 1
14 {} {0.345011427658 0.229254102484 0.441853767464} Si29 44 0.0 1
14 {} {0.600791888705 0.459355251357 0.195080738222} Si30 45 0.0 1
14 {} {0.595114029458 0.228975509902 0.314073605232} Si31 46 0.0 1
8 {} {0.854631429266 0.593915643794 0.529295273852} O9 47 0.0 1
1 {} {0.944805792087 0.621012074789 0.523138324678} H8 48 0.0 1
8 {} {0.613962545422 0.590530710063 0.211573523361} O10 49 0.0 1
1 {} {0.513674366296 0.593870609305 0.151207438677} H9 50 0.0 1
8 {} {0.833904207045 0.178194186429 0.541307877598} O11 51 0.0 1
1 {} {0.433226506303 0.174583854043 0.601175367239} H10 52 0.0 1
8 {} {0.58412590132 0.177271918926 0.215907511837} O12 53 0.0 1
1 {} {0.683121223483 0.173774640132 0.155712950843} H11 54 0.0 1
14 {} {0.348458050207 0.30756808056 0.564810108514} Si32 55 0.0 1
14 {} {0.349923244074 0.384048777043 0.939421950587} Si33 56 0.0 1
14 {} {0.598727742483 0.308064731734 0.693140031997} Si34 57 0.0 1
14 {} {0.599499530982 0.386076308507 0.812509568432} Si35 58 0.0 1
14 {} {0.348594191397 0.536708408177 0.950483367224} Si36 59 0.0 1
14 {} {0.596961008565 0.539801464739 0.824148825167} Si37 60 0.0 1
14 {} {0.350063256344 0.463511944238 0.563316265349} Si38 61 0.0 1
14 {} {0.345125711895 0.228697834124 0.942669081144} Si39 62 0.0 1
14 {} {0.600670242631 0.464550910099 0.69153381036} Si40 63 0.0 1
14 {} {0.595067347574 0.229436001641 0.814956836935} Si41 64 0.0 1
8 {} {0.862011042402 0.589729683546 0.0441885131912} O13 65 0.0 1
1 {} {0.762845897338 0.593747770709 0.104653191852} H12 66 0.0 1
8 {} {0.591574283708 0.596550402005 0.742582252217} O14 67 0.0 1
14 {} {0.607161170647 0.659614714823 0.740393922473} Si42 68 0.0 1
8 {} {0.834030720109 0.177125699712 0.0409991775919} O15 69 0.0 1
1 {} {0.433000152539 0.173685656044 0.10121981104} H13 70 0.0 1
8 {} {0.583952891922 0.178527770936 0.71461712493} O16 71 0.0 1
1 {} {0.683377525533 0.17517273666 0.654569558504} H14 72 0.0 1
7 {} {0.477955747721 0.686695754951 0.618924426164} N 73 0.0 1
1 {} {0.43493132379 0.750690525223 0.653290247644} H16 74 0.0 1
9 {} {0.803213978519 0.67745196658 0.720145379533} F4 75 0.0 1
9 {} {0.341366411872 0.677815061073 0.384534186649} F5 76 0.0 1
9 {} {0.549306485324 0.681058372971 0.871406689151} F3 77 0.0 1
9 {} {0.129814740889 0.668843757876 0.564045419726} F1 78 0.0 1
9 {} {0.422820336533 0.788693016212 0.674410548407} F2 79 0.0 1
9 {} {0.579793392859 0.720414703145 0.52300707802} 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