iterations/neb0_image03_iter69.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848480784739 0.30730247093 0.0630717901833} Si1 1 0.0 1
14 {} {0.848763681092 0.385279836663 0.444902445026} Si2 2 0.0 1
14 {} {0.0984648604046 0.307141373263 0.193228410046} Si3 3 0.0 1
14 {} {0.0985077685479 0.383378043443 0.318191640418} Si4 4 0.0 1
14 {} {0.856100441376 0.540894198016 0.436931257315} Si5 5 0.0 1
14 {} {0.10345183539 0.53745659998 0.307487495341} Si6 6 0.0 1
14 {} {0.850671947 0.458942285316 0.0645840066051} Si7 7 0.0 1
14 {} {0.845280837827 0.229359395316 0.442143976094} Si8 8 0.0 1
14 {} {0.0994832736605 0.458413560974 0.193039194723} Si9 9 0.0 1
14 {} {0.0951850392216 0.228626938378 0.314053793941} Si10 10 0.0 1
8 {} {0.353777871726 0.59312235911 0.522413734464} O1 11 0.0 1
14 {} {0.331397798354 0.657414350476 0.528414210396} Si11 12 0.0 1
8 {} {0.110684807026 0.589771078934 0.211906597512} O2 13 0.0 1
1 {} {0.0110040230508 0.593422733747 0.151341510931} H1 14 0.0 1
8 {} {0.334273969399 0.17806630237 0.541126346067} O3 15 0.0 1
1 {} {0.933328172563 0.174769084827 0.601506565866} H2 16 0.0 1
8 {} {0.0840110380201 0.176916938623 0.216079311853} O4 17 0.0 1
1 {} {0.182887097083 0.173349010431 0.155863790346} H3 18 0.0 1
14 {} {0.849022148941 0.307753402592 0.564649603094} Si12 19 0.0 1
14 {} {0.849561640441 0.383957047198 0.939046525478} Si13 20 0.0 1
14 {} {0.0991099731815 0.308401218245 0.69385123735} Si14 21 0.0 1
14 {} {0.0994017449993 0.386566456589 0.812273290634} Si15 22 0.0 1
14 {} {0.851322688504 0.537848802776 0.949335274261} Si16 23 0.0 1
14 {} {0.10239426538 0.541498852195 0.825137563978} Si17 24 0.0 1
14 {} {0.849961016367 0.463922538202 0.562954742304} Si18 25 0.0 1
14 {} {0.845230436794 0.228553295886 0.942551445584} Si19 26 0.0 1
14 {} {0.0990499846383 0.465281262366 0.69347138036} Si20 27 0.0 1
14 {} {0.0953595345943 0.229522875909 0.814740256004} Si21 28 0.0 1
8 {} {0.363115813071 0.588811655784 0.0478633183462} O5 29 0.0 1
1 {} {0.262252095044 0.593922433075 0.106534709078} H4 30 0.0 1
8 {} {0.12432607784 0.598782243992 0.754051590883} O6 31 0.0 1
1 {} {0.0259735433322 0.62217335572 0.736517300366} H5 32 0.0 1
8 {} {0.334138344417 0.176896237922 0.0410209150967} O7 33 0.0 1
1 {} {0.933043959941 0.173437376223 0.101152508314} H6 34 0.0 1
8 {} {0.0843389120236 0.178608131826 0.714569290448} O8 35 0.0 1
1 {} {0.183639670844 0.175041682772 0.654536056305} H7 36 0.0 1
14 {} {0.348330745272 0.30706832234 0.0630447066161} Si22 37 0.0 1
14 {} {0.348909581866 0.385376271477 0.444354093615} Si23 38 0.0 1
14 {} {0.598314365276 0.307303099981 0.193296733535} Si24 39 0.0 1
14 {} {0.599204600116 0.383730760962 0.317906668162} Si25 40 0.0 1
14 {} {0.353848400798 0.540147516451 0.4348140291} Si26 41 0.0 1
14 {} {0.606310435478 0.538350645234 0.308934485919} Si27 42 0.0 1
14 {} {0.350781632016 0.457902637711 0.0674367040462} Si28 43 0.0 1
14 {} {0.345221363171 0.229362533263 0.442005601775} Si29 44 0.0 1
14 {} {0.602193827297 0.459035402561 0.193381911369} Si30 45 0.0 1
14 {} {0.595224017806 0.22868616569 0.314075143215} Si31 46 0.0 1
8 {} {0.853980653257 0.593297169248 0.527743017805} O9 47 0.0 1
1 {} {0.937412853842 0.622453859344 0.517687689979} H8 48 0.0 1
8 {} {0.61444664728 0.590176554354 0.212206782347} O10 49 0.0 1
1 {} {0.513146479026 0.594120615583 0.153001866416} H9 50 0.0 1
8 {} {0.834133592806 0.178082431077 0.541320294246} O11 51 0.0 1
1 {} {0.433464008698 0.174553844626 0.601226374408} H10 52 0.0 1
8 {} {0.584289037817 0.176994463184 0.216016507197} O12 53 0.0 1
1 {} {0.683150241476 0.173508646267 0.155733150248} H11 54 0.0 1
14 {} {0.3486631479 0.307830316051 0.564209468147} Si32 55 0.0 1
14 {} {0.349133717435 0.383669550999 0.939329259095} Si33 56 0.0 1
14 {} {0.59863291654 0.307907270922 0.693407218064} Si34 57 0.0 1
14 {} {0.599276046624 0.385751719188 0.812563489993} Si35 58 0.0 1
14 {} {0.351448378082 0.536510578772 0.952585129449} Si36 59 0.0 1
14 {} {0.599108916261 0.539628045184 0.824250410327} Si37 60 0.0 1
14 {} {0.348907415843 0.463755169415 0.56338911087} Si38 61 0.0 1
14 {} {0.34517596836 0.228463500397 0.942661268286} Si39 62 0.0 1
14 {} {0.599461522843 0.464043902763 0.692738181936} Si40 63 0.0 1
14 {} {0.595108784337 0.229272475629 0.814736567868} Si41 64 0.0 1
8 {} {0.861820535008 0.590151536527 0.0448835418491} O13 65 0.0 1
1 {} {0.761478942185 0.59432114684 0.104738711996} H12 66 0.0 1
8 {} {0.593326069768 0.594402416624 0.743472866129} O14 67 0.0 1
14 {} {0.597106437145 0.65890691605 0.743277934149} Si42 68 0.0 1
8 {} {0.834162670236 0.17696667956 0.0409063660986} O15 69 0.0 1
1 {} {0.433039140949 0.173436515487 0.101270081106} H13 70 0.0 1
8 {} {0.584275046357 0.178287639566 0.7147585613} O16 71 0.0 1
1 {} {0.683536637254 0.17490222936 0.654619655939} H14 72 0.0 1
7 {} {0.44754781311 0.68346183923 0.644821478464} N 73 0.0 1
1 {} {0.43783746386 0.725414030034 0.650236330371} H16 74 0.0 1
9 {} {0.797510320204 0.67477270121 0.717584491871} F4 75 0.0 1
9 {} {0.367253804925 0.679682750524 0.392926022562} F5 76 0.0 1
9 {} {0.560250419268 0.679180718498 0.880416511351} F3 77 0.0 1
9 {} {0.123891802776 0.667732357984 0.545808034789} F1 78 0.0 1
9 {} {0.456930096778 0.786644607556 0.636693959239} F2 79 0.0 1
9 {} {0.58179896315 0.764581333196 0.51323787442} 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}}}
@end
@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