iterations/neb0_image06_iter30.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 {} {0.848953155045 0.307559538947 0.0629605453135} Si1 1 0.0 1
14 {} {0.8494621052 0.385209731585 0.444293920365} Si2 2 0.0 1
14 {} {0.0988762782239 0.307301587124 0.19248172145} Si3 3 0.0 1
14 {} {0.0988543989929 0.383437496674 0.317751847949} Si4 4 0.0 1
14 {} {0.857106309752 0.541339955076 0.436695403589} Si5 5 0.0 1
14 {} {0.103090085641 0.537522929875 0.307004162225} Si6 6 0.0 1
14 {} {0.847912139915 0.458855197819 0.0663029411785} Si7 7 0.0 1
14 {} {0.845316401083 0.229669730322 0.44202752381} Si8 8 0.0 1
14 {} {0.0994173705231 0.458536345185 0.191724140263} Si9 9 0.0 1
14 {} {0.0951361519582 0.22891593889 0.313976546359} Si10 10 0.0 1
8 {} {0.355413036545 0.594598088931 0.517728174713} O1 11 0.0 1
14 {} {0.322250773542 0.656855665404 0.522211822274} Si11 12 0.0 1
8 {} {0.111905843446 0.589898328804 0.210815316747} O2 13 0.0 1
1 {} {0.012553853746 0.59355335021 0.150100287536} H1 14 0.0 1
8 {} {0.334362638375 0.177961783654 0.540718417957} O3 15 0.0 1
1 {} {0.933336621622 0.175130527226 0.601316850613} H2 16 0.0 1
8 {} {0.0840413717064 0.177143490065 0.215999708814} O4 17 0.0 1
1 {} {0.183043746719 0.173726612427 0.155838895344} H3 18 0.0 1
14 {} {0.849371857251 0.307928847652 0.564994236851} Si12 19 0.0 1
14 {} {0.849322802031 0.384243072763 0.93903261118} Si13 20 0.0 1
14 {} {0.0991094403718 0.30876556929 0.693986455552} Si14 21 0.0 1
14 {} {0.0999405130158 0.387067134556 0.813116404784} Si15 22 0.0 1
14 {} {0.850067810957 0.537231885979 0.948691838548} Si16 23 0.0 1
14 {} {0.100192873592 0.541902422829 0.824733327014} Si17 24 0.0 1
14 {} {0.850833613146 0.464076827368 0.561750163919} Si18 25 0.0 1
14 {} {0.845360450731 0.228906585909 0.942491927842} Si19 26 0.0 1
14 {} {0.0997783105129 0.465694786171 0.691426425785} Si20 27 0.0 1
14 {} {0.0954720515268 0.229943575656 0.815020921959} Si21 28 0.0 1
8 {} {0.363936074612 0.589154910378 0.0464410765119} O5 29 0.0 1
1 {} {0.263224876424 0.593590446768 0.105576495336} H4 30 0.0 1
8 {} {0.131595827777 0.602687607226 0.77048273565} O6 31 0.0 1
1 {} {0.0609928921302 0.623387479282 0.716496414497} H5 32 0.0 1
8 {} {0.334194975139 0.177277432437 0.0410375192062} O7 33 0.0 1
1 {} {0.933264335801 0.173862557489 0.101127377721} H6 34 0.0 1
8 {} {0.0843950170935 0.179185693837 0.714243733201} O8 35 0.0 1
1 {} {0.183866738078 0.175625731434 0.654369199572} H7 36 0.0 1
14 {} {0.349028398943 0.307544743039 0.0630760555328} Si22 37 0.0 1
14 {} {0.349527870524 0.38497223263 0.443518201583} Si23 38 0.0 1
14 {} {0.599048216833 0.307695427968 0.192503423782} Si24 39 0.0 1
14 {} {0.600043071142 0.383652446436 0.318288901845} Si25 40 0.0 1
14 {} {0.353849848301 0.539813347646 0.432492421908} Si26 41 0.0 1
14 {} {0.606802784451 0.539585785438 0.31042549666} Si27 42 0.0 1
14 {} {0.352237393982 0.458839689802 0.0679258500235} Si28 43 0.0 1
14 {} {0.345157776077 0.229415889512 0.441857286995} Si29 44 0.0 1
14 {} {0.601293592541 0.459783684205 0.195991645934} Si30 45 0.0 1
14 {} {0.595295572992 0.229257827522 0.314029032744} Si31 46 0.0 1
8 {} {0.858806144979 0.593167537139 0.532585148942} O9 47 0.0 1
1 {} {0.945604331094 0.620981413607 0.52470536752} H8 48 0.0 1
8 {} {0.613937828778 0.591056318265 0.212062361358} O10 49 0.0 1
1 {} {0.514056283744 0.59410781693 0.151264699725} H9 50 0.0 1
8 {} {0.834145724354 0.178292056052 0.541087858394} O11 51 0.0 1
1 {} {0.43342252227 0.174689729074 0.600985047212} H10 52 0.0 1
8 {} {0.584430694605 0.177524196706 0.215929464328} O12 53 0.0 1
1 {} {0.683371963989 0.174047614422 0.15573090927} H11 54 0.0 1
14 {} {0.348710806742 0.307703661241 0.564839674901} Si32 55 0.0 1
14 {} {0.350278094013 0.384361489054 0.939657069704} Si33 56 0.0 1
14 {} {0.598976511741 0.308278825839 0.693299060362} Si34 57 0.0 1
14 {} {0.599693371637 0.386351450613 0.812356123592} Si35 58 0.0 1
14 {} {0.349278034778 0.536751479539 0.950818442613} Si36 59 0.0 1
14 {} {0.598084564993 0.539493601051 0.824703978634} Si37 60 0.0 1
14 {} {0.350440303392 0.463721882552 0.562916569082} Si38 61 0.0 1
14 {} {0.345399061805 0.228899468197 0.942659651953} Si39 62 0.0 1
14 {} {0.601059132238 0.464671319092 0.691404419652} Si40 63 0.0 1
14 {} {0.595307882837 0.229619175437 0.814898715709} Si41 64 0.0 1
8 {} {0.862048021936 0.589842809645 0.043912983182} O13 65 0.0 1
1 {} {0.763125503876 0.593861868834 0.104503682148} H12 66 0.0 1
8 {} {0.593770708835 0.59598189117 0.743509706339} O14 67 0.0 1
14 {} {0.604006021225 0.659216820538 0.741782898203} Si42 68 0.0 1
8 {} {0.834315912868 0.177303473673 0.0409109699935} O15 69 0.0 1
1 {} {0.433214700212 0.173924332836 0.101207983616} H13 70 0.0 1
8 {} {0.584237032454 0.17870334671 0.714558865189} O16 71 0.0 1
1 {} {0.683572769677 0.175377869949 0.654476795582} H14 72 0.0 1
7 {} {0.467433150176 0.686072831957 0.625169981742} N 73 0.0 1
1 {} {0.43627876106 0.751067750707 0.652715187123} H16 74 0.0 1
9 {} {0.798172375087 0.678916534375 0.719649270045} F4 75 0.0 1
9 {} {0.313903025865 0.677133646768 0.383897847132} F5 76 0.0 1
9 {} {0.546140451202 0.68108568919 0.872831211472} F3 77 0.0 1
9 {} {0.127321364128 0.668366839988 0.57205142991} F1 78 0.0 1
9 {} {0.432526353379 0.788703424452 0.66441805146} F2 79 0.0 1
9 {} {0.582736002045 0.706846209116 0.511674500152} F6 80 0.0 1
@end
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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}}}
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@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end