iterations/neb0_image06_iter38.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 {} {0.848993063186 0.307580761155 0.0632161799339} Si1 1 0.0 1
14 {} {0.849586746264 0.38518657072 0.443970489281} Si2 2 0.0 1
14 {} {0.0989274323319 0.307333073533 0.192275128681} Si3 3 0.0 1
14 {} {0.0989139045712 0.383480720058 0.318071712315} Si4 4 0.0 1
14 {} {0.856613180819 0.540967611519 0.436424257548} Si5 5 0.0 1
14 {} {0.103352936387 0.537602944089 0.307512690353} Si6 6 0.0 1
14 {} {0.848664984248 0.458860456276 0.0663551724362} Si7 7 0.0 1
14 {} {0.845326824657 0.229694148655 0.4419208544} Si8 8 0.0 1
14 {} {0.0996354742219 0.458600893098 0.191597961587} Si9 9 0.0 1
14 {} {0.0951539558155 0.228941354956 0.314080689639} Si10 10 0.0 1
8 {} {0.357213761993 0.594352392945 0.517885837662} O1 11 0.0 1
14 {} {0.319636061671 0.656212046463 0.521238932028} Si11 12 0.0 1
8 {} {0.111746274597 0.590008963212 0.211038694686} O2 13 0.0 1
1 {} {0.0123680758561 0.593407212295 0.150107045806} H1 14 0.0 1
8 {} {0.334410900076 0.177970297742 0.540698730142} O3 15 0.0 1
1 {} {0.933396956987 0.17517202923 0.601333017536} H2 16 0.0 1
8 {} {0.0840750655978 0.177115113561 0.216028218798} O4 17 0.0 1
1 {} {0.183090104973 0.173765026338 0.1558081116} H3 18 0.0 1
14 {} {0.849378267966 0.307934764977 0.565269995769} Si12 19 0.0 1
14 {} {0.84933143675 0.384206216922 0.938630145537} Si13 20 0.0 1
14 {} {0.099185041644 0.308793316611 0.69368036339} Si14 21 0.0 1
14 {} {0.0999635365489 0.387163433767 0.813548967201} Si15 22 0.0 1
14 {} {0.850178805149 0.537347072079 0.948283763427} Si16 23 0.0 1
14 {} {0.101087642172 0.541631070938 0.82544394345} Si17 24 0.0 1
14 {} {0.850881636688 0.464022783964 0.56248061517} Si18 25 0.0 1
14 {} {0.845347838969 0.228936144732 0.942382200396} Si19 26 0.0 1
14 {} {0.0997377775878 0.466154237615 0.691617777462} Si20 27 0.0 1
14 {} {0.0954955522147 0.229947192886 0.815181465228} Si21 28 0.0 1
8 {} {0.364307142913 0.589185704772 0.0464146095527} O5 29 0.0 1
1 {} {0.263483322569 0.593579963054 0.105458504182} H4 30 0.0 1
8 {} {0.137905704175 0.603049823911 0.770738027718} O6 31 0.0 1
1 {} {0.056611909588 0.622363403891 0.716810508599} H5 32 0.0 1
8 {} {0.334220759674 0.177254042754 0.0410083128225} O7 33 0.0 1
1 {} {0.93331175927 0.17389470399 0.101137108561} H6 34 0.0 1
8 {} {0.0844202101078 0.179159786225 0.714262631698} O8 35 0.0 1
1 {} {0.183921542941 0.175661873266 0.654327932313} H7 36 0.0 1
14 {} {0.349082660031 0.307577305343 0.0633235740074} Si22 37 0.0 1
14 {} {0.349370417142 0.385220505141 0.443291837953} Si23 38 0.0 1
14 {} {0.599077493772 0.307679557764 0.192290396201} Si24 39 0.0 1
14 {} {0.60001443357 0.383652726599 0.318675340402} Si25 40 0.0 1
14 {} {0.354519088687 0.539117791699 0.431123931995} Si26 41 0.0 1
14 {} {0.606887642552 0.539329009457 0.310252203353} Si27 42 0.0 1
14 {} {0.351903351696 0.458769169336 0.0682364073729} Si28 43 0.0 1
14 {} {0.345189964913 0.229475046101 0.441728572333} Si29 44 0.0 1
14 {} {0.601389432413 0.459658623179 0.19508359377} Si30 45 0.0 1
14 {} {0.595329262033 0.229288578977 0.314135912171} Si31 46 0.0 1
8 {} {0.858056096553 0.592922515436 0.532999933826} O9 47 0.0 1
1 {} {0.944016157697 0.621082559305 0.522787658938} H8 48 0.0 1
8 {} {0.613878084738 0.591247646438 0.212584171404} O10 49 0.0 1
1 {} {0.513822717577 0.593931442183 0.15171312713} H9 50 0.0 1
8 {} {0.834176761802 0.178258598767 0.541051754154} O11 51 0.0 1
1 {} {0.433523733203 0.174742858493 0.600993239932} H10 52 0.0 1
8 {} {0.58445795819 0.177509021668 0.215955298461} O12 53 0.0 1
1 {} {0.683419372082 0.174098078648 0.155710060735} H11 54 0.0 1
14 {} {0.348788768356 0.307817750532 0.565047049174} Si32 55 0.0 1
14 {} {0.350249435626 0.384378115337 0.939318879343} Si33 56 0.0 1
14 {} {0.59901491738 0.308305255162 0.693066573173} Si34 57 0.0 1
14 {} {0.599640336639 0.386332388762 0.812906237105} Si35 58 0.0 1
14 {} {0.348676342544 0.536611554159 0.950919644515} Si36 59 0.0 1
14 {} {0.597520995163 0.539273211128 0.825021699549} Si37 60 0.0 1
14 {} {0.35019053134 0.464136954453 0.563413270824} Si38 61 0.0 1
14 {} {0.345450302087 0.228919715713 0.942541388835} Si39 62 0.0 1
14 {} {0.600902874581 0.464604252914 0.690931562703} Si40 63 0.0 1
14 {} {0.595319409063 0.229635335418 0.815011028095} Si41 64 0.0 1
8 {} {0.861815019734 0.590012440117 0.0439838473513} O13 65 0.0 1
1 {} {0.762628896594 0.593941366666 0.104718638175} H12 66 0.0 1
8 {} {0.594136424361 0.595799296787 0.74363433706} O14 67 0.0 1
14 {} {0.603941581217 0.65863630653 0.741113997066} Si42 68 0.0 1
8 {} {0.834355666888 0.177284672181 0.0408679134778} O15 69 0.0 1
1 {} {0.433243727605 0.173963090972 0.101241009448} H13 70 0.0 1
8 {} {0.584285530421 0.178667985486 0.714581761402} O16 71 0.0 1
1 {} {0.683640524982 0.175401873233 0.654440483047} H14 72 0.0 1
7 {} {0.472325244198 0.687578082158 0.619080032386} N 73 0.0 1
1 {} {0.434291841864 0.752296860897 0.654474194588} H16 74 0.0 1
9 {} {0.797353777836 0.679323161931 0.718674860568} F4 75 0.0 1
9 {} {0.311888655856 0.677934169957 0.383935181638} F5 76 0.0 1
9 {} {0.544452458989 0.681572271762 0.870919273877} F3 77 0.0 1
9 {} {0.127320369159 0.668991917266 0.572284663271} F1 78 0.0 1
9 {} {0.431729649823 0.789656330478 0.665026046363} F2 79 0.0 1
9 {} {0.584889193048 0.703261762139 0.518920147469} 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