./iterations/neb0_image04_iter6.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848465330674 0.307197672344 0.0629714680453} Si1 1 0.0 1
14 {} {0.848927269757 0.385169072045 0.444504087037} Si2 2 0.0 1
14 {} {0.0983286679932 0.307088810856 0.192896289167} Si3 3 0.0 1
14 {} {0.0986888119392 0.383185412146 0.317891282562} Si4 4 0.0 1
14 {} {0.856365546342 0.541487928894 0.436406966602} Si5 5 0.0 1
14 {} {0.103182722686 0.53731998245 0.307010779518} Si6 6 0.0 1
14 {} {0.848209146127 0.458415919633 0.0657765540698} Si7 7 0.0 1
14 {} {0.844817981457 0.229325422011 0.442108452894} Si8 8 0.0 1
14 {} {0.0991143930073 0.458331223362 0.192620420386} Si9 9 0.0 1
14 {} {0.0947456678021 0.228630726482 0.314002151392} Si10 10 0.0 1
8 {} {0.345492761185 0.591740382941 0.523538174414} O1 11 0.0 1
14 {} {0.345671727848 0.65630250628 0.522693212216} Si11 12 0.0 1
8 {} {0.112254260975 0.589577065122 0.211090654761} O2 13 0.0 1
1 {} {0.012281481866 0.593619884107 0.151038373706} H1 14 0.0 1
8 {} {0.333857089879 0.177820100347 0.541071641321} O3 15 0.0 1
1 {} {0.932997837211 0.174845775103 0.601617702875} H2 16 0.0 1
8 {} {0.0836858206653 0.176969976805 0.216032675127} O4 17 0.0 1
1 {} {0.182658789087 0.173430306894 0.155856438899} H3 18 0.0 1
14 {} {0.848651543159 0.307724273615 0.564528482225} Si12 19 0.0 1
14 {} {0.849228742279 0.383726807138 0.938949047554} Si13 20 0.0 1
14 {} {0.0985182098188 0.308292763185 0.693825525773} Si14 21 0.0 1
14 {} {0.0996226869792 0.386528936899 0.81248575141} Si15 22 0.0 1
14 {} {0.851076325651 0.536986324185 0.949781404423} Si16 23 0.0 1
14 {} {0.100040244245 0.540886025041 0.822414012248} Si17 24 0.0 1
14 {} {0.850442441029 0.464103694433 0.561809869176} Si18 25 0.0 1
14 {} {0.844821329934 0.228571758211 0.942703411335} Si19 26 0.0 1
14 {} {0.0997655765756 0.464999209506 0.691931623548} Si20 27 0.0 1
14 {} {0.0948795421825 0.229517060695 0.814982364727} Si21 28 0.0 1
8 {} {0.361724552429 0.589016802637 0.0463115901671} O5 29 0.0 1
1 {} {0.262000191227 0.593569204314 0.106538758903} H4 30 0.0 1
8 {} {0.117402726622 0.596013279547 0.760828955543} O6 31 0.0 1
1 {} {0.0450337010072 0.627272655266 0.722444284531} H5 32 0.0 1
8 {} {0.333783712014 0.177020599939 0.0410739529767} O7 33 0.0 1
1 {} {0.932827630936 0.173556237289 0.101300502217} H6 34 0.0 1
8 {} {0.0839939851185 0.178741201716 0.714560204416} O8 35 0.0 1
1 {} {0.183377925637 0.175171680167 0.654567409499} H7 36 0.0 1
14 {} {0.348349018358 0.307185299876 0.0630546899303} Si22 37 0.0 1
14 {} {0.349206520901 0.384718585542 0.443981009544} Si23 38 0.0 1
14 {} {0.598465305974 0.307232985986 0.192763247572} Si24 39 0.0 1
14 {} {0.599347483971 0.383382622545 0.31774249407} Si25 40 0.0 1
14 {} {0.352953360477 0.53900090974 0.433809413373} Si26 41 0.0 1
14 {} {0.605685626034 0.539357616295 0.309990128443} Si27 42 0.0 1
14 {} {0.350906880853 0.458253773125 0.0669431762573} Si28 43 0.0 1
14 {} {0.344772241243 0.229102937326 0.442037184142} Si29 44 0.0 1
14 {} {0.600545233033 0.459491680691 0.195717501235} Si30 45 0.0 1
14 {} {0.594825810072 0.22874445862 0.313921349444} Si31 46 0.0 1
8 {} {0.854412997914 0.594032626297 0.526179910611} O9 47 0.0 1
1 {} {0.945392154833 0.621218387861 0.525811345613} H8 48 0.0 1
8 {} {0.615574642116 0.589671418364 0.209102042249} O10 49 0.0 1
1 {} {0.513580034006 0.593973365696 0.150770497722} H9 50 0.0 1
8 {} {0.83376912197 0.178138897477 0.541408933643} O11 51 0.0 1
1 {} {0.432933324594 0.174500746569 0.601360320361} H10 52 0.0 1
8 {} {0.583988687501 0.177100605698 0.215893422578} O12 53 0.0 1
1 {} {0.682904875538 0.173576315229 0.155642304422} H11 54 0.0 1
14 {} {0.348272503942 0.30744518492 0.564470492257} Si32 55 0.0 1
14 {} {0.349671403582 0.383761626591 0.939295049657} Si33 56 0.0 1
14 {} {0.598420082392 0.307933892847 0.693377755492} Si34 57 0.0 1
14 {} {0.599423994858 0.385862997954 0.812298458967} Si35 58 0.0 1
14 {} {0.35011725471 0.536753464659 0.951383916619} Si36 59 0.0 1
14 {} {0.598563944134 0.53994038102 0.822190673157} Si37 60 0.0 1
14 {} {0.350055525823 0.463154395609 0.562414940922} Si38 61 0.0 1
14 {} {0.344809149209 0.228569366851 0.942809134317} Si39 62 0.0 1
14 {} {0.600336628718 0.464148213938 0.691745276133} Si40 63 0.0 1
14 {} {0.5947699287 0.229331781384 0.814934162532} Si41 64 0.0 1
8 {} {0.861990117607 0.589556927212 0.0440986914692} O13 65 0.0 1
1 {} {0.76257896761 0.593550164634 0.10508560663} H12 66 0.0 1
8 {} {0.592923240146 0.595296305727 0.742681844148} O14 67 0.0 1
14 {} {0.600793552779 0.659986890165 0.741317897274} Si42 68 0.0 1
8 {} {0.833942768535 0.177034001958 0.041001989909} O15 69 0.0 1
1 {} {0.432809357037 0.173520878878 0.101231403054} H13 70 0.0 1
8 {} {0.58381422291 0.178471601487 0.714758669711} O16 71 0.0 1
1 {} {0.683127300425 0.175067136985 0.654642158343} H14 72 0.0 1
7 {} {0.464601551958 0.685925215838 0.634017855187} N 73 0.0 1
1 {} {0.451227852398 0.737199643118 0.643097359039} H16 74 0.0 1
9 {} {0.800821478496 0.675402593997 0.721393639742} F4 75 0.0 1
9 {} {0.348457319285 0.681328407248 0.387894288116} F5 76 0.0 1
9 {} {0.553370364927 0.680675454468 0.875897235611} F3 77 0.0 1
9 {} {0.143793529251 0.667467944091 0.556471861406} F1 78 0.0 1
9 {} {0.428172508508 0.791556910807 0.665531614096} F2 79 0.0 1
9 {} {0.564628441145 0.744653014146 0.523915905922} 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
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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
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end