iterations/neb0_image05_iter62.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 {} {0.848837504974 0.307581309083 0.0634516904048} Si1 1 0.0 1
14 {} {0.849319128292 0.385201293441 0.444337666983} Si2 2 0.0 1
14 {} {0.0987824934798 0.307385971984 0.192761378065} Si3 3 0.0 1
14 {} {0.0985217566702 0.383650889585 0.318086349905} Si4 4 0.0 1
14 {} {0.854936805486 0.539901813993 0.436697885807} Si5 5 0.0 1
14 {} {0.101119588753 0.536769362215 0.307343479328} Si6 6 0.0 1
14 {} {0.85016783855 0.459486594377 0.0628795703491} Si7 7 0.0 1
14 {} {0.845176052576 0.229642487896 0.441992361854} Si8 8 0.0 1
14 {} {0.0980016441327 0.45854315063 0.191068777104} Si9 9 0.0 1
14 {} {0.0950647119881 0.228930594548 0.314223753265} Si10 10 0.0 1
8 {} {0.345646902462 0.592244007796 0.515437210941} O1 11 0.0 1
14 {} {0.331365312914 0.655699257234 0.515872266488} Si11 12 0.0 1
8 {} {0.110419859705 0.590023738023 0.213377798639} O2 13 0.0 1
1 {} {0.0118767368751 0.59327096078 0.151792628212} H1 14 0.0 1
8 {} {0.334496765288 0.178186348647 0.540799626262} O3 15 0.0 1
1 {} {0.933370585116 0.175140956732 0.601549719052} H2 16 0.0 1
8 {} {0.0842259486754 0.177109533497 0.216227987732} O4 17 0.0 1
1 {} {0.182964954143 0.17373788924 0.155772368676} H3 18 0.0 1
14 {} {0.849298902378 0.307910350091 0.56512131608} Si12 19 0.0 1
14 {} {0.84964091556 0.384099632424 0.938263119991} Si13 20 0.0 1
14 {} {0.0994451786569 0.308818939551 0.693571041823} Si14 21 0.0 1
14 {} {0.0995251922619 0.386875536597 0.812568792804} Si15 22 0.0 1
14 {} {0.85216569177 0.538606657559 0.946650123975} Si16 23 0.0 1
14 {} {0.10599309531 0.541211467433 0.826780680273} Si17 24 0.0 1
14 {} {0.85032339419 0.463473360135 0.56404016421} Si18 25 0.0 1
14 {} {0.845133932652 0.228908650605 0.94242972648} Si19 26 0.0 1
14 {} {0.0989487719212 0.465370091851 0.693288957471} Si20 27 0.0 1
14 {} {0.0953814302234 0.229921020957 0.814988338745} Si21 28 0.0 1
8 {} {0.364016048189 0.589199472426 0.0471026657163} O5 29 0.0 1
1 {} {0.263101606068 0.593738616385 0.106207367261} H4 30 0.0 1
8 {} {0.133977414261 0.599375462504 0.756569822403} O6 31 0.0 1
1 {} {0.0303812943648 0.619697457508 0.732883942605} H5 32 0.0 1
8 {} {0.334374250252 0.177154583091 0.0408646390017} O7 33 0.0 1
1 {} {0.933093642619 0.173834335124 0.10117185581} H6 34 0.0 1
8 {} {0.0846317692971 0.178889093922 0.71479902824} O8 35 0.0 1
1 {} {0.183729883972 0.175496505631 0.654482734443} H7 36 0.0 1
14 {} {0.348767061533 0.307428740943 0.0634549667123} Si22 37 0.0 1
14 {} {0.34887833686 0.385199145865 0.443502743188} Si23 38 0.0 1
14 {} {0.598792394157 0.307661055797 0.193001711354} Si24 39 0.0 1
14 {} {0.59977663042 0.384020760707 0.318423703905} Si25 40 0.0 1
14 {} {0.352897928613 0.536794286331 0.430580802015} Si26 41 0.0 1
14 {} {0.607382401051 0.537548859581 0.308634216306} Si27 42 0.0 1
14 {} {0.351245814495 0.457926779705 0.0682965739139} Si28 43 0.0 1
14 {} {0.345033246659 0.229644671369 0.441865499182} Si29 44 0.0 1
14 {} {0.603207958044 0.458882115097 0.191615080304} Si30 45 0.0 1
14 {} {0.595070528977 0.22908800411 0.314351322559} Si31 46 0.0 1
8 {} {0.850511876787 0.593098204339 0.528362430571} O9 47 0.0 1
1 {} {0.93692654381 0.621199869777 0.514827984202} H8 48 0.0 1
8 {} {0.612754478951 0.590591165678 0.214165906554} O10 49 0.0 1
1 {} {0.512902121461 0.593384387892 0.152950424543} H9 50 0.0 1
8 {} {0.834398697075 0.178228211713 0.541069805647} O11 51 0.0 1
1 {} {0.433486355965 0.174925358196 0.601179454225} H10 52 0.0 1
8 {} {0.584469038421 0.177312167999 0.216220368565} O12 53 0.0 1
1 {} {0.683210721901 0.173997660283 0.155740676907} H11 54 0.0 1
14 {} {0.348708705556 0.307980493562 0.564380152987} Si32 55 0.0 1
14 {} {0.349133908525 0.383908190108 0.938768675564} Si33 56 0.0 1
14 {} {0.5986306807 0.308343079281 0.692905771642} Si34 57 0.0 1
14 {} {0.599239155511 0.386149359838 0.812963970019} Si35 58 0.0 1
14 {} {0.353788384016 0.53627528587 0.952680413741} Si36 59 0.0 1
14 {} {0.599340005218 0.539144491658 0.824149662644} Si37 60 0.0 1
14 {} {0.348343343221 0.46256341184 0.565112271235} Si38 61 0.0 1
14 {} {0.345161466205 0.228849507659 0.942580577198} Si39 62 0.0 1
14 {} {0.599579707197 0.464197121772 0.691845627072} Si40 63 0.0 1
14 {} {0.595010833234 0.229672967122 0.814907841699} Si41 64 0.0 1
8 {} {0.860118782483 0.590696181242 0.0437953811698} O13 65 0.0 1
1 {} {0.761197877146 0.593927537912 0.105309958831} H12 66 0.0 1
8 {} {0.590843588519 0.595159711507 0.741334846615} O14 67 0.0 1
14 {} {0.606485939002 0.658768070022 0.736211779702} Si42 68 0.0 1
8 {} {0.834333337576 0.177191466187 0.040705683914} O15 69 0.0 1
1 {} {0.433105095715 0.173868651377 0.101358235252} H13 70 0.0 1
8 {} {0.584495079756 0.17857192551 0.714956123707} O16 71 0.0 1
1 {} {0.68357003096 0.175313920825 0.654571722412} H14 72 0.0 1
7 {} {0.488002221091 0.685729152051 0.612224398383} N 73 0.0 1
1 {} {0.413809379918 0.757036830495 0.669116136654} H16 74 0.0 1
9 {} {0.804581584187 0.67681857611 0.71685010054} F4 75 0.0 1
9 {} {0.34864368021 0.68045928753 0.382832617853} F5 76 0.0 1
9 {} {0.537222129426 0.685976509737 0.858866564004} F3 77 0.0 1
9 {} {0.138820966715 0.671361949645 0.561390079363} F1 78 0.0 1
9 {} {0.409114123775 0.793885125216 0.686135533774} F2 79 0.0 1
9 {} {0.61759337198 0.710566665281 0.534596663471} 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
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@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