iterations/neb0_image01_iter3.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 {} {0.84778023822 0.30665172696 0.0634460147991} Si1 1 0.0 1
14 {} {0.848079540742 0.385022748083 0.444649515435} Si2 2 0.0 1
14 {} {0.0975908069472 0.306681676902 0.193242171868} Si3 3 0.0 1
14 {} {0.0980247492454 0.38289278278 0.318112680764} Si4 4 0.0 1
14 {} {0.853627603063 0.540685950416 0.434759463927} Si5 5 0.0 1
14 {} {0.103349934501 0.537083899471 0.308562947318} Si6 6 0.0 1
14 {} {0.849177201099 0.457860896671 0.0651996273612} Si7 7 0.0 1
14 {} {0.844094249 0.228819470536 0.441977617491} Si8 8 0.0 1
14 {} {0.09901030194 0.458108281272 0.193078237444} Si9 9 0.0 1
14 {} {0.0941480561765 0.228198820162 0.314290007284} Si10 10 0.0 1
8 {} {0.360877545801 0.592825751632 0.51864958183} O1 11 0.0 1
14 {} {0.3508591296 0.657016608495 0.519319752429} Si11 12 0.0 1
8 {} {0.111631777085 0.589501130803 0.212827127237} O2 13 0.0 1
1 {} {0.0117650056017 0.593090483661 0.152628049184} H1 14 0.0 1
8 {} {0.333229292897 0.177606618435 0.541636018459} O3 15 0.0 1
1 {} {0.932547819486 0.174514820088 0.602066261212} H2 16 0.0 1
8 {} {0.0831348824853 0.176556147408 0.216066640326} O4 17 0.0 1
1 {} {0.182108852752 0.173058759744 0.155881299469} H3 18 0.0 1
14 {} {0.847577291114 0.307302326352 0.564169699405} Si12 19 0.0 1
14 {} {0.849099064475 0.382999858924 0.938933417852} Si13 20 0.0 1
14 {} {0.0976495730429 0.307360128704 0.693097643008} Si14 21 0.0 1
14 {} {0.0988772248798 0.385279020655 0.812045233161} Si15 22 0.0 1
14 {} {0.849851592178 0.536554887015 0.94929564862} Si16 23 0.0 1
14 {} {0.0980649031239 0.540480206842 0.822061787488} Si17 24 0.0 1
14 {} {0.849698174556 0.463871987758 0.562956269152} Si18 25 0.0 1
14 {} {0.844092202491 0.22808273096 0.942811680058} Si19 26 0.0 1
14 {} {0.0987421738168 0.463949114498 0.692925530886} Si20 27 0.0 1
14 {} {0.0940677607971 0.228837364486 0.815074797815} Si21 28 0.0 1
8 {} {0.360453679596 0.588584745887 0.0459521327181} O5 29 0.0 1
1 {} {0.261087299931 0.593152582569 0.106218833176} H4 30 0.0 1
8 {} {0.108013001778 0.595776877754 0.743890259129} O6 31 0.0 1
1 {} {0.0194190827266 0.621876793757 0.738048330513} H5 32 0.0 1
8 {} {0.333074402712 0.176420212799 0.0411166338287} O7 33 0.0 1
1 {} {0.9321837207 0.173130486471 0.101499802603} H6 34 0.0 1
8 {} {0.0832950048683 0.177850744247 0.714998943391} O8 35 0.0 1
1 {} {0.182624080495 0.174511120672 0.654892839436} H7 36 0.0 1
14 {} {0.347510559061 0.306602691149 0.0634606828559} Si22 37 0.0 1
14 {} {0.348430206818 0.384762911204 0.444330301767} Si23 38 0.0 1
14 {} {0.59768249076 0.306527149422 0.192979330337} Si24 39 0.0 1
14 {} {0.598464073436 0.382748168054 0.317734377655} Si25 40 0.0 1
14 {} {0.355409195303 0.538872899943 0.433245377134} Si26 41 0.0 1
14 {} {0.605276510853 0.536941873942 0.307247457575} Si27 42 0.0 1
14 {} {0.348573254767 0.45777313534 0.0655782643888} Si28 43 0.0 1
14 {} {0.344306590678 0.228726318809 0.441951417682} Si29 44 0.0 1
14 {} {0.599445807803 0.457882396988 0.192422874967} Si30 45 0.0 1
14 {} {0.594225195487 0.228023060232 0.313974433531} Si31 46 0.0 1
8 {} {0.842511052562 0.595716618071 0.516539675655} O9 47 0.0 1
1 {} {0.939262791068 0.620818665411 0.519071885342} H8 48 0.0 1
8 {} {0.613982440133 0.588576007887 0.209819468683} O10 49 0.0 1
1 {} {0.512462341447 0.592787543384 0.15116311612} H9 50 0.0 1
8 {} {0.83326526799 0.177775826051 0.541868035569} O11 51 0.0 1
1 {} {0.432398718715 0.174343433206 0.601891663537} H10 52 0.0 1
8 {} {0.583334673291 0.176343312737 0.215860248022} O12 53 0.0 1
1 {} {0.682194494626 0.172937546156 0.155527719466} H11 54 0.0 1
14 {} {0.347772758742 0.307167842934 0.564241261447} Si32 55 0.0 1
14 {} {0.348384191869 0.38296195008 0.939076798469} Si33 56 0.0 1
14 {} {0.597701415001 0.307364473319 0.693262135163} Si34 57 0.0 1
14 {} {0.598789332008 0.385161495518 0.812627203592} Si35 58 0.0 1
14 {} {0.347470435735 0.536473720547 0.95013754402} Si36 59 0.0 1
14 {} {0.597116479518 0.538883332329 0.824265740524} Si37 60 0.0 1
14 {} {0.349172778764 0.463213764302 0.563656903699} Si38 61 0.0 1
14 {} {0.343954296597 0.228051404347 0.942863342997} Si39 62 0.0 1
14 {} {0.599587883334 0.463527869973 0.692584970077} Si40 63 0.0 1
14 {} {0.594004707924 0.228845369414 0.815184196935} Si41 64 0.0 1
8 {} {0.862003350406 0.589064996322 0.0443226015346} O13 65 0.0 1
1 {} {0.762038515318 0.593036262886 0.104769443716} H12 66 0.0 1
8 {} {0.591476047204 0.59402354977 0.742848758599} O14 67 0.0 1
14 {} {0.6040233965 0.658179550487 0.740715408227} Si42 68 0.0 1
8 {} {0.833352537613 0.176462533301 0.0411101948455} O15 69 0.0 1
1 {} {0.432114324051 0.172973008635 0.101278159624} H13 70 0.0 1
8 {} {0.583216251015 0.17789225051 0.715042964633} O16 71 0.0 1
1 {} {0.682534348399 0.17460610882 0.654893982286} H14 72 0.0 1
7 {} {0.470722721513 0.684980974683 0.633165017838} N 73 0.0 1
1 {} {0.458518548224 0.727769055864 0.640797477435} H16 74 0.0 1
9 {} {0.807726985066 0.672065690483 0.721108311205} F4 75 0.0 1
9 {} {0.389662273067 0.680349886145 0.387153007901} F5 76 0.0 1
9 {} {0.562015340509 0.681011823677 0.874811273705} F3 77 0.0 1
9 {} {0.146092728017 0.670438671549 0.537404164266} F1 78 0.0 1
9 {} {0.422689990788 0.79307988977 0.667104570108} F2 79 0.0 1
9 {} {0.57625815668 0.79649151258 0.568777070397} 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