iterations/neb0_image06_iter72.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 {} {0.849303725942 0.30783985684 0.0635790458127} Si1 1 0.0 1
14 {} {0.849714069884 0.385094574188 0.444260885898} Si2 2 0.0 1
14 {} {0.0993119419464 0.307590965629 0.192540347497} Si3 3 0.0 1
14 {} {0.0990590935084 0.383613179047 0.318804185672} Si4 4 0.0 1
14 {} {0.856505449045 0.53972948724 0.436853936755} Si5 5 0.0 1
14 {} {0.102559401313 0.537055062619 0.307296691274} Si6 6 0.0 1
14 {} {0.851040643285 0.459248507163 0.063975797402} Si7 7 0.0 1
14 {} {0.84546272797 0.229809981553 0.442016879444} Si8 8 0.0 1
14 {} {0.0992358351427 0.458456728714 0.191535865633} Si9 9 0.0 1
14 {} {0.0953041832053 0.229178885696 0.314167443684} Si10 10 0.0 1
8 {} {0.347410175425 0.593674434894 0.514586118907} O1 11 0.0 1
14 {} {0.319246663757 0.655855205672 0.521607963151} Si11 12 0.0 1
8 {} {0.110168100549 0.590023798338 0.212304547907} O2 13 0.0 1
1 {} {0.0114533362161 0.593346617452 0.151025858261} H1 14 0.0 1
8 {} {0.334728793612 0.178435416353 0.540755895366} O3 15 0.0 1
1 {} {0.933587908728 0.175307172296 0.601321114979} H2 16 0.0 1
8 {} {0.0844673529829 0.177362735443 0.216196276479} O4 17 0.0 1
1 {} {0.183244392016 0.173954753154 0.155872527103} H3 18 0.0 1
14 {} {0.849685009119 0.307977798929 0.565551509769} Si12 19 0.0 1
14 {} {0.850227517924 0.384198105111 0.937783470442} Si13 20 0.0 1
14 {} {0.0997041461028 0.309172474754 0.69348044957} Si14 21 0.0 1
14 {} {0.100055172817 0.387379392491 0.812788239311} Si15 22 0.0 1
14 {} {0.852224271034 0.538370061482 0.947795407462} Si16 23 0.0 1
14 {} {0.107466815013 0.541452281197 0.828013996163} Si17 24 0.0 1
14 {} {0.850945707372 0.463444629334 0.564297924792} Si18 25 0.0 1
14 {} {0.845548548741 0.229159637335 0.942433067878} Si19 26 0.0 1
14 {} {0.0996901682231 0.466232183119 0.693232016113} Si20 27 0.0 1
14 {} {0.0957480382477 0.230284584072 0.81504738458} Si21 28 0.0 1
8 {} {0.365672018901 0.589155999324 0.0479654631487} O5 29 0.0 1
1 {} {0.263969901342 0.593877817781 0.10586541394} H4 30 0.0 1
8 {} {0.140173748029 0.600158850137 0.762629541015} O6 31 0.0 1
1 {} {0.0434886925542 0.618874168991 0.724985550471} H5 32 0.0 1
8 {} {0.334566914258 0.177380880887 0.0409326216843} O7 33 0.0 1
1 {} {0.933449416564 0.174048973269 0.101054968052} H6 34 0.0 1
8 {} {0.0847979090865 0.179420849022 0.714440590175} O8 35 0.0 1
1 {} {0.184083699647 0.1758980244 0.654406358513} H7 36 0.0 1
14 {} {0.349268397568 0.307613202007 0.0635964013664} Si22 37 0.0 1
14 {} {0.349492695808 0.385406972217 0.443420627245} Si23 38 0.0 1
14 {} {0.599217048048 0.30796462578 0.192697893671} Si24 39 0.0 1
14 {} {0.60032101068 0.384078521875 0.318982249387} Si25 40 0.0 1
14 {} {0.353745110172 0.537947500784 0.430152669234} Si26 41 0.0 1
14 {} {0.607819651841 0.538290107566 0.309339996503} Si27 42 0.0 1
14 {} {0.352296687868 0.457881476356 0.0693260458425} Si28 43 0.0 1
14 {} {0.345263287443 0.229895409418 0.441809422119} Si29 44 0.0 1
14 {} {0.603963886882 0.459136033637 0.192647394744} Si30 45 0.0 1
14 {} {0.595400296435 0.229428150762 0.314216398699} Si31 46 0.0 1
8 {} {0.858376280133 0.591404678398 0.533567168776} O9 47 0.0 1
1 {} {0.931185796125 0.621994567856 0.51437703235} H8 48 0.0 1
8 {} {0.613812792569 0.590985446801 0.213907585894} O10 49 0.0 1
1 {} {0.513548351459 0.593799796039 0.153296465875} H9 50 0.0 1
8 {} {0.834580367001 0.178327451959 0.540929399264} O11 51 0.0 1
1 {} {0.433838025442 0.175080509443 0.600915576681} H10 52 0.0 1
8 {} {0.58477473221 0.177660387419 0.216064857221} O12 53 0.0 1
1 {} {0.683551338622 0.174283080294 0.155722913152} H11 54 0.0 1
14 {} {0.348936109177 0.308155484928 0.56490065043} Si32 55 0.0 1
14 {} {0.349534328224 0.384103102401 0.938684302166} Si33 56 0.0 1
14 {} {0.598959576306 0.308404674247 0.692754571557} Si34 57 0.0 1
14 {} {0.599560865409 0.386147625737 0.813454780767} Si35 58 0.0 1
14 {} {0.35474268636 0.53608829389 0.953624685012} Si36 59 0.0 1
14 {} {0.600081412787 0.539084051998 0.824677661185} Si37 60 0.0 1
14 {} {0.349056167999 0.463652073711 0.564728898865} Si38 61 0.0 1
14 {} {0.345584682209 0.229037806255 0.942569718686} Si39 62 0.0 1
14 {} {0.600174397559 0.464265580533 0.691325843171} Si40 63 0.0 1
14 {} {0.595414042242 0.229784448577 0.814944376698} Si41 64 0.0 1
8 {} {0.859982517652 0.590747320237 0.0443563719536} O13 65 0.0 1
1 {} {0.76096562807 0.594208018074 0.105395737451} H12 66 0.0 1
8 {} {0.591544960037 0.595796135541 0.742994458576} O14 67 0.0 1
14 {} {0.600219332163 0.658796017595 0.73864287922} Si42 68 0.0 1
8 {} {0.834702470429 0.177444587649 0.040690617469} O15 69 0.0 1
1 {} {0.43338822085 0.174113604495 0.101275022257} H13 70 0.0 1
8 {} {0.584774972926 0.178765148722 0.714737594436} O16 71 0.0 1
1 {} {0.683911526661 0.17549155856 0.654491195401} H14 72 0.0 1
7 {} {0.480209703198 0.686334443993 0.613952076279} N 73 0.0 1
1 {} {0.429518183963 0.756030872256 0.656769908447} H16 74 0.0 1
9 {} {0.795283041946 0.678736751914 0.718476136526} F4 75 0.0 1
9 {} {0.322222807561 0.682342193643 0.388973719438} F5 76 0.0 1
9 {} {0.526989712594 0.684141336367 0.862422919899} F3 77 0.0 1
9 {} {0.128546817275 0.669101628376 0.574702891335} F1 78 0.0 1
9 {} {0.425623351681 0.793550063568 0.669013219537} F2 79 0.0 1
9 {} {0.612357957906 0.696869453339 0.519315593718} 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