iterations/neb0_image01_iter15.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847811031114 0.306655365289 0.0634214820924} Si1 1 0.0 1
14 {} {0.848075807357 0.385019134124 0.444725974632} Si2 2 0.0 1
14 {} {0.0976415465813 0.306687948142 0.193225830275} Si3 3 0.0 1
14 {} {0.0980045929115 0.382910432746 0.31807942795} Si4 4 0.0 1
14 {} {0.853692116794 0.540675359724 0.434753435241} Si5 5 0.0 1
14 {} {0.103295516246 0.537103252656 0.308499602469} Si6 6 0.0 1
14 {} {0.849148709609 0.457897425426 0.0651555626745} Si7 7 0.0 1
14 {} {0.844146034121 0.228832781357 0.441997959011} Si8 8 0.0 1
14 {} {0.0990506328396 0.458105401654 0.193080043088} Si9 9 0.0 1
14 {} {0.0942152969555 0.228196672661 0.314243940314} Si10 10 0.0 1
8 {} {0.363159595281 0.593246772781 0.518522268638} O1 11 0.0 1
14 {} {0.348250176064 0.657774417634 0.520514734894} Si11 12 0.0 1
8 {} {0.111535220423 0.589488804071 0.212925551005} O2 13 0.0 1
1 {} {0.0117735433057 0.593083408153 0.152593421643} H1 14 0.0 1
8 {} {0.333287361808 0.177619503852 0.541590287294} O3 15 0.0 1
1 {} {0.93257683807 0.174525759708 0.602035287347} H2 16 0.0 1
8 {} {0.0831401293649 0.176554840079 0.216066273562} O4 17 0.0 1
1 {} {0.182154057712 0.173082080568 0.155877757787} H3 18 0.0 1
14 {} {0.847637459961 0.307314681232 0.564203605533} Si12 19 0.0 1
14 {} {0.849064688426 0.383025397003 0.938976723244} Si13 20 0.0 1
14 {} {0.0977208207588 0.307379993688 0.693135286192} Si14 21 0.0 1
14 {} {0.0989006747053 0.385279841038 0.811958527496} Si15 22 0.0 1
14 {} {0.84941422691 0.536622372671 0.949223912919} Si16 23 0.0 1
14 {} {0.0977647706798 0.540212029062 0.823152661499} Si17 24 0.0 1
14 {} {0.849708419379 0.463847294427 0.562910081635} Si18 25 0.0 1
14 {} {0.844120104962 0.228085754871 0.942801825657} Si19 26 0.0 1
14 {} {0.0986886140989 0.463900419737 0.692992813759} Si20 27 0.0 1
14 {} {0.0941103765608 0.228859287656 0.815006781155} Si21 28 0.0 1
8 {} {0.360660084178 0.588559403537 0.0459241739593} O5 29 0.0 1
1 {} {0.261124506242 0.5931359586 0.106138253339} H4 30 0.0 1
8 {} {0.110418692062 0.596450445557 0.742489940511} O6 31 0.0 1
1 {} {0.0181565938436 0.621810389422 0.738687012026} H5 32 0.0 1
8 {} {0.333100368311 0.176427657098 0.0410942135187} O7 33 0.0 1
1 {} {0.932235620095 0.173147072768 0.101466452406} H6 34 0.0 1
8 {} {0.0833300677527 0.1778612821 0.715018708412} O8 35 0.0 1
1 {} {0.182658485397 0.174530966548 0.654888399615} H7 36 0.0 1
14 {} {0.347569710714 0.306612381008 0.063447125425} Si22 37 0.0 1
14 {} {0.348409009648 0.384767499426 0.444380811092} Si23 38 0.0 1
14 {} {0.597671757732 0.306546104297 0.192993931373} Si24 39 0.0 1
14 {} {0.59847511773 0.382764250214 0.317703494199} Si25 40 0.0 1
14 {} {0.355355134325 0.538978105233 0.433201390502} Si26 41 0.0 1
14 {} {0.605375602236 0.536888051645 0.30711998542} Si27 42 0.0 1
14 {} {0.348681556356 0.457815218694 0.0655670871275} Si28 43 0.0 1
14 {} {0.344334798927 0.228735967171 0.441957097706} Si29 44 0.0 1
14 {} {0.599458971593 0.457899632836 0.19254025878} Si30 45 0.0 1
14 {} {0.594266927131 0.228043819537 0.313976882355} Si31 46 0.0 1
8 {} {0.842399730386 0.595773672239 0.516975073212} O9 47 0.0 1
1 {} {0.939749972857 0.620838263609 0.51886408923} H8 48 0.0 1
8 {} {0.613761731805 0.588674692198 0.210176590562} O10 49 0.0 1
1 {} {0.512451441802 0.592803352948 0.151142795478} H9 50 0.0 1
8 {} {0.83329065584 0.177781601475 0.541814985278} O11 51 0.0 1
1 {} {0.432467242992 0.174355634938 0.601865255738} H10 52 0.0 1
8 {} {0.583339705521 0.176366707673 0.215887707241} O12 53 0.0 1
1 {} {0.682244146716 0.172966411053 0.155563569488} H11 54 0.0 1
14 {} {0.347785440687 0.307183189851 0.564253305283} Si32 55 0.0 1
14 {} {0.34843016322 0.3829974483 0.939174500694} Si33 56 0.0 1
14 {} {0.597756241258 0.307378192779 0.69326055566} Si34 57 0.0 1
14 {} {0.598760528705 0.38517195795 0.812585041895} Si35 58 0.0 1
14 {} {0.347476219068 0.536497310069 0.95005287184} Si36 59 0.0 1
14 {} {0.596987604698 0.53905382429 0.824373785169} Si37 60 0.0 1
14 {} {0.349207830463 0.463197636075 0.563745486343} Si38 61 0.0 1
14 {} {0.343962486845 0.228047245015 0.942867679506} Si39 62 0.0 1
14 {} {0.599602983662 0.463563756635 0.69259879882} Si40 63 0.0 1
14 {} {0.594059229634 0.228853018065 0.815129933868} Si41 64 0.0 1
8 {} {0.862148460327 0.589053426647 0.0442496507837} O13 65 0.0 1
1 {} {0.762040043585 0.593056760728 0.104684217859} H12 66 0.0 1
8 {} {0.591129437891 0.594161495242 0.742569049419} O14 67 0.0 1
14 {} {0.60401653324 0.658469857058 0.740717456192} Si42 68 0.0 1
8 {} {0.833361791039 0.176481815812 0.0410865798003} O15 69 0.0 1
1 {} {0.432148321647 0.172993677386 0.101279796603} H13 70 0.0 1
8 {} {0.583246236165 0.177892168417 0.715059051125} O16 71 0.0 1
1 {} {0.682584686809 0.17461871643 0.654901945528} H14 72 0.0 1
7 {} {0.471513916948 0.684186676112 0.633173931005} N 73 0.0 1
1 {} {0.458145177709 0.726217063015 0.640363931399} H16 74 0.0 1
9 {} {0.807813524894 0.672128546439 0.721142647849} F4 75 0.0 1
9 {} {0.391001666734 0.680022644914 0.387202181186} F5 76 0.0 1
9 {} {0.561830518582 0.681019265539 0.874823664723} F3 77 0.0 1
9 {} {0.142461354012 0.670559278589 0.537940330252} F1 78 0.0 1
9 {} {0.42065520855 0.793270946285 0.66839820387} F2 79 0.0 1
9 {} {0.578841069567 0.795837417367 0.566060383171} 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
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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