iterations/neb0_image05_iter3.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 {} {0.848692067304 0.307381465888 0.0628354894613} Si1 1 0.0 1
14 {} {0.849212088102 0.385213278992 0.444424842408} Si2 2 0.0 1
14 {} {0.0985640039827 0.307226488669 0.192766745933} Si3 3 0.0 1
14 {} {0.0989236450154 0.383279104879 0.317847082005} Si4 4 0.0 1
14 {} {0.857165744698 0.541932633052 0.437342547861} Si5 5 0.0 1
14 {} {0.103149460743 0.537415961817 0.306427981533} Si6 6 0.0 1
14 {} {0.847904426519 0.458581334465 0.0660035910324} Si7 7 0.0 1
14 {} {0.845049567108 0.229498362198 0.442122975857} Si8 8 0.0 1
14 {} {0.0991383847614 0.45840114327 0.192447749057} Si9 9 0.0 1
14 {} {0.0949361207329 0.228784955984 0.31394014331} Si10 10 0.0 1
8 {} {0.338962683694 0.591002115307 0.52525259584} O1 11 0.0 1
14 {} {0.347951219516 0.655875370007 0.520003341587} Si11 12 0.0 1
8 {} {0.112428243047 0.589602861756 0.210507556207} O2 13 0.0 1
1 {} {0.0124678766633 0.593787353852 0.150526855978} H1 14 0.0 1
8 {} {0.334054390877 0.17787013821 0.540900906381} O3 15 0.0 1
1 {} {0.933142391151 0.174961528863 0.601475987196} H2 16 0.0 1
8 {} {0.0838667707437 0.177087790313 0.216011682173} O4 17 0.0 1
1 {} {0.182833918182 0.173558547233 0.155845659203} H3 18 0.0 1
14 {} {0.848990414321 0.307860082438 0.564658229447} Si12 19 0.0 1
14 {} {0.849294924139 0.383952765279 0.938924956815} Si13 20 0.0 1
14 {} {0.098786881747 0.308597578598 0.69404226354} Si14 21 0.0 1
14 {} {0.09986324037 0.386930358234 0.812644758807} Si15 22 0.0 1
14 {} {0.851469542013 0.537165013638 0.949997774533} Si16 23 0.0 1
14 {} {0.101248027523 0.541869165105 0.821257519201} Si17 24 0.0 1
14 {} {0.850694578191 0.464193632934 0.561479599147} Si18 25 0.0 1
14 {} {0.845037168069 0.228745238014 0.942642636662} Si19 26 0.0 1
14 {} {0.100137329874 0.465343264502 0.691562273483} Si20 27 0.0 1
14 {} {0.0951353611361 0.229752711816 0.814994584095} Si21 28 0.0 1
8 {} {0.362087162685 0.589158639713 0.0463890429344} O5 29 0.0 1
1 {} {0.262300894889 0.593703210573 0.106669726872} H4 30 0.0 1
8 {} {0.111894510029 0.598184804042 0.764385256695} O6 31 0.0 1
1 {} {0.0613111833924 0.6260425263 0.720355882715} H5 32 0.0 1
8 {} {0.334013632721 0.177198451128 0.0410718965688} O7 33 0.0 1
1 {} {0.933033862384 0.173703374765 0.101242865039} H6 34 0.0 1
8 {} {0.0842197606257 0.179014300546 0.714407883061} O8 35 0.0 1
1 {} {0.183622872117 0.175395752474 0.65445663075} H7 36 0.0 1
14 {} {0.348623974199 0.307378774656 0.0629341158251} Si22 37 0.0 1
14 {} {0.349445645651 0.384698961978 0.443856009367} Si23 38 0.0 1
14 {} {0.598731444013 0.307463130426 0.192672891362} Si24 39 0.0 1
14 {} {0.599649892346 0.383588583988 0.31776655521} Si25 40 0.0 1
14 {} {0.352158423929 0.539325712391 0.434585099135} Si26 41 0.0 1
14 {} {0.605730718889 0.540308876438 0.310863212702} Si27 42 0.0 1
14 {} {0.351686699637 0.458396971492 0.0674263492328} Si28 43 0.0 1
14 {} {0.344910851433 0.229239377951 0.442045169668} Si29 44 0.0 1
14 {} {0.600913195294 0.460025845193 0.196765821813} Si30 45 0.0 1
14 {} {0.595009564905 0.228993877322 0.31393220875} Si31 46 0.0 1
8 {} {0.858772259136 0.593378723559 0.528944780159} O9 47 0.0 1
1 {} {0.946980851556 0.621206729443 0.528196325595} H8 48 0.0 1
8 {} {0.616181968712 0.589943143102 0.20871651843} O10 49 0.0 1
1 {} {0.514012326546 0.594356438732 0.150700921397} H9 50 0.0 1
8 {} {0.833928615439 0.178237893702 0.541274538319} O11 51 0.0 1
1 {} {0.433098734609 0.174560101737 0.601191101179} H10 52 0.0 1
8 {} {0.584203730224 0.177328219803 0.215889745453} O12 53 0.0 1
1 {} {0.683133137555 0.173791710689 0.155674734471} H11 54 0.0 1
14 {} {0.348427716344 0.307530748267 0.564556622505} Si32 55 0.0 1
14 {} {0.350075168714 0.384014102497 0.939335495445} Si33 56 0.0 1
14 {} {0.598643772487 0.308118158133 0.693389009059} Si34 57 0.0 1
14 {} {0.599647825566 0.386092803396 0.812217230785} Si35 58 0.0 1
14 {} {0.351061173266 0.536861299459 0.951887922174} Si36 59 0.0 1
14 {} {0.599063466571 0.540298319709 0.821373837467} Si37 60 0.0 1
14 {} {0.350328355547 0.463143687279 0.562015311411} Si38 61 0.0 1
14 {} {0.345072496127 0.228752339822 0.942767375661} Si39 62 0.0 1
14 {} {0.600596865986 0.464345200425 0.691414952917} Si40 63 0.0 1
14 {} {0.595007032232 0.229503351106 0.814891192823} Si41 64 0.0 1
8 {} {0.862003932172 0.58972071946 0.0439854104614} O13 65 0.0 1
1 {} {0.762683529934 0.59370527821 0.105258397571} H12 66 0.0 1
8 {} {0.593473947509 0.595745060732 0.74270593151} O14 67 0.0 1
14 {} {0.598811509527 0.660474071425 0.741249940554} Si42 68 0.0 1
8 {} {0.834135966896 0.177200956529 0.0409781401387} O15 69 0.0 1
1 {} {0.433037290431 0.173706717643 0.101220412028} H13 70 0.0 1
8 {} {0.584008351424 0.178645701633 0.714656251989} O16 71 0.0 1
1 {} {0.683317434279 0.175226730297 0.654554871527} H14 72 0.0 1
7 {} {0.462985480359 0.686153587739 0.633542331297} N 73 0.0 1
1 {} {0.449474432443 0.740155707142 0.643857424643} H16 74 0.0 1
9 {} {0.798436972248 0.67652789798 0.72153857313} F4 75 0.0 1
9 {} {0.333193727394 0.6814593537 0.391237218405} F5 76 0.0 1
9 {} {0.550735746821 0.680587253231 0.876219492715} F3 77 0.0 1
9 {} {0.143788646131 0.666584614737 0.562518471638} F1 78 0.0 1
9 {} {0.430103508847 0.791906294294 0.66473881278} F2 79 0.0 1
9 {} {0.559171949412 0.727479977887 0.510837087716} 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
@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