iterations/neb0_image08_iter67.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849470063958 0.30765673375 0.0629589740809} Si1 1 0.0 1
14 {} {0.84976330944 0.385209208128 0.444656965229} Si2 2 0.0 1
14 {} {0.0995450187901 0.30744831475 0.193029588713} Si3 3 0.0 1
14 {} {0.0999076734522 0.383504785151 0.318588194873} Si4 4 0.0 1
14 {} {0.860297982965 0.54173513715 0.439010211976} Si5 5 0.0 1
14 {} {0.106085079598 0.538423348689 0.306238060616} Si6 6 0.0 1
14 {} {0.851626075383 0.458636469395 0.0655595715158} Si7 7 0.0 1
14 {} {0.845566873011 0.22969453446 0.442255129784} Si8 8 0.0 1
14 {} {0.100843974835 0.458813081466 0.194484890674} Si9 9 0.0 1
14 {} {0.0954840556566 0.228955929192 0.313848864669} Si10 10 0.0 1
8 {} {0.363101898016 0.595348106839 0.51803448191} O1 11 0.0 1
14 {} {0.354170929331 0.662363832392 0.516377945783} Si11 12 0.0 1
8 {} {0.111673799037 0.589682397429 0.208999432685} O2 13 0.0 1
1 {} {0.0110287690468 0.593625407714 0.149309810884} H1 14 0.0 1
8 {} {0.334634440043 0.1785431797 0.54077713698} O3 15 0.0 1
1 {} {0.93356643272 0.175058037929 0.601177851973} H2 16 0.0 1
8 {} {0.0843864752328 0.177262738083 0.21599567203} O4 17 0.0 1
1 {} {0.183326784328 0.173680990872 0.15579761136} H3 18 0.0 1
14 {} {0.849691678592 0.307958590869 0.565012122763} Si12 19 0.0 1
14 {} {0.850480044417 0.384152729865 0.938420828424} Si13 20 0.0 1
14 {} {0.0999365651148 0.309234315159 0.694045234753} Si14 21 0.0 1
14 {} {0.100401048476 0.387809883775 0.811842069753} Si15 22 0.0 1
14 {} {0.850560061999 0.53753658913 0.951031473472} Si16 23 0.0 1
14 {} {0.10255738457 0.543166629355 0.823536292238} Si17 24 0.0 1
14 {} {0.850838494765 0.464100461926 0.561786541876} Si18 25 0.0 1
14 {} {0.845667367908 0.228971302577 0.942664928032} Si19 26 0.0 1
14 {} {0.10045740382 0.46682967779 0.692110964237} Si20 27 0.0 1
14 {} {0.0958976276476 0.230198261709 0.814746071705} Si21 28 0.0 1
8 {} {0.364280998494 0.588756026579 0.0476968576033} O5 29 0.0 1
1 {} {0.263202571512 0.594279525362 0.1063202099} H4 30 0.0 1
8 {} {0.128066969511 0.603038845983 0.776599923782} O6 31 0.0 1
1 {} {0.0907465974043 0.623540919604 0.702843855645} H5 32 0.0 1
8 {} {0.334449080265 0.177394194965 0.0410878753195} O7 33 0.0 1
1 {} {0.933545452866 0.173788623982 0.101019956337} H6 34 0.0 1
8 {} {0.0846388390109 0.179499149009 0.714128894741} O8 35 0.0 1
1 {} {0.184133426294 0.175730486705 0.654306502221} H7 36 0.0 1
14 {} {0.349197282963 0.307510798878 0.062833740103} Si22 37 0.0 1
14 {} {0.349555511928 0.386201665536 0.444886293282} Si23 38 0.0 1
14 {} {0.599073843458 0.307814743945 0.193052478718} Si24 39 0.0 1
14 {} {0.599610852707 0.383910079861 0.318717646582} Si25 40 0.0 1
14 {} {0.357903952672 0.542519895449 0.435175076781} Si26 41 0.0 1
14 {} {0.610508727578 0.53930118409 0.307501938591} Si27 42 0.0 1
14 {} {0.352049791411 0.458192242075 0.0679706313461} Si28 43 0.0 1
14 {} {0.345434048052 0.229938027035 0.442098327816} Si29 44 0.0 1
14 {} {0.60354171905 0.459340600926 0.194769526226} Si30 45 0.0 1
14 {} {0.595493357986 0.229249161224 0.313893793693} Si31 46 0.0 1
8 {} {0.870369939442 0.591217957313 0.535699135123} O9 47 0.0 1
1 {} {0.940747256366 0.623417003533 0.520449810648} H8 48 0.0 1
8 {} {0.616459111258 0.590797339197 0.21076733742} O10 49 0.0 1
1 {} {0.514019298657 0.595029701036 0.152685423017} H9 50 0.0 1
8 {} {0.834404783053 0.178290644311 0.54093412986} O11 51 0.0 1
1 {} {0.43387395864 0.17482373659 0.600743493041} H10 52 0.0 1
8 {} {0.584644664519 0.177611593509 0.215838850168} O12 53 0.0 1
1 {} {0.683634555202 0.174035360046 0.155669537568} H11 54 0.0 1
14 {} {0.349175628868 0.308521904932 0.564136954386} Si32 55 0.0 1
14 {} {0.349829313548 0.38412719133 0.939260848273} Si33 56 0.0 1
14 {} {0.598955339823 0.308438847017 0.693535924459} Si34 57 0.0 1
14 {} {0.599739302496 0.386540725815 0.812393164992} Si35 58 0.0 1
14 {} {0.35169144067 0.536531789556 0.953785706349} Si36 59 0.0 1
14 {} {0.598728045605 0.540869562165 0.821830919193} Si37 60 0.0 1
14 {} {0.350240490678 0.465268484723 0.561677830732} Si38 61 0.0 1
14 {} {0.345756776878 0.228901589253 0.94277137176} Si39 62 0.0 1
14 {} {0.60008361148 0.464881489955 0.69182174782} Si40 63 0.0 1
14 {} {0.595533792974 0.229662245701 0.814572629922} Si41 64 0.0 1
8 {} {0.860780139471 0.589829641591 0.0450654845114} O13 65 0.0 1
1 {} {0.760972126871 0.594749187402 0.105525364818} H12 66 0.0 1
8 {} {0.5937074352 0.59643331794 0.746483980322} O14 67 0.0 1
14 {} {0.587669808824 0.661891939996 0.74810720839} Si42 68 0.0 1
8 {} {0.834581419881 0.177396377096 0.0408548129268} O15 69 0.0 1
1 {} {0.433486059662 0.173891765981 0.101234126325} H13 70 0.0 1
8 {} {0.58465097554 0.178768603995 0.714493823215} O16 71 0.0 1
1 {} {0.683964870442 0.175261073319 0.654418509683} H14 72 0.0 1
7 {} {0.434698861347 0.688200486145 0.65395340068} N 73 0.0 1
1 {} {0.430369955695 0.754333028244 0.661749610235} H16 74 0.0 1
9 {} {0.781559489445 0.680532342896 0.716051767092} F4 75 0.0 1
9 {} {0.275025741401 0.681644170142 0.384853724804} F5 76 0.0 1
9 {} {0.552446183778 0.67796639605 0.888658388573} F3 77 0.0 1
9 {} {0.140092825898 0.661949353329 0.57333958851} F1 78 0.0 1
9 {} {0.435994556509 0.792921406156 0.659331962701} F2 79 0.0 1
9 {} {0.561754634321 0.674091209164 0.464354325062} F6 80 0.0 1
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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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Atom1 reference AsymmetricAtom
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Key int 0
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AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
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Type string atom
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@data
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