iterations/neb0_image09_iter29.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image09
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.224113441333 0.525229737043 0.340644822103} C1 1 1
14 {} {0.277901744223 0.488204868552 0.298741024932} Si1 2 1
14 {} {0.177500238058 0.53371560764 0.259787745079} Si2 3 1
8 {} {0.29061980771 0.521028125583 0.200854442609} O1 4 1
8 {} {0.317105096919 0.509262087154 0.370401739425} O2 5 1
6 {} {0.276166764813 0.395034324983 0.292020750044} C2 6 1
6 {} {0.145957998881 0.45398336276 0.24194912226} C3 7 1
8 {} {0.201976571028 0.559883802061 0.165591660242} O3 8 1
8 {} {0.142069420596 0.594696611319 0.286841266041} O4 9 1
14 {} {0.368558845581 0.537575995869 0.374198256755} Si3 10 1
7 {} {0.402094706984 0.472591511408 0.414710346037} N1 11 1
14 {} {0.455171094693 0.472371251501 0.366694470241} Si4 12 1
14 {} {0.383112619792 0.418978589321 0.5005156039} Si5 13 1
7 {} {0.354462624741 0.458054932779 0.586023862006} N2 14 1
7 {} {0.468277920725 0.555432334316 0.361662064284} N3 15 1
1 {} {0.212576449841 0.496615978019 0.399166024239} H1 16 1
1 {} {0.232058625589 0.576030994035 0.36480807013} H2 17 1
1 {} {0.265157911115 0.541434386824 0.170265309436} H3 18 1
1 {} {0.270978026819 0.371983907283 0.3578209086} H4 19 1
1 {} {0.307868459281 0.375958850131 0.265232681293} H5 20 1
1 {} {0.249395062415 0.37799587166 0.247278004419} H6 21 1
1 {} {0.119426216971 0.460204347161 0.191935285529} H7 22 1
1 {} {0.130406638487 0.436319832758 0.304172441464} H8 23 1
1 {} {0.168317576188 0.414098692809 0.218393676876} H9 24 1
1 {} {0.183406535325 0.582719841935 0.122285010306} H10 25 1
1 {} {0.113731112715 0.582228332109 0.312951845952} H11 26 1
1 {} {0.384922957229 0.556972025637 0.284144975699} H12 27 1
1 {} {0.368660305979 0.596421685168 0.436335891347} H13 28 1
1 {} {0.482055905299 0.42579362785 0.423638959123} H14 29 1
1 {} {0.459188738766 0.447127176156 0.270972081386} H15 30 1
1 {} {0.351848581867 0.369686445515 0.460013034656} H16 31 1
1 {} {0.423413889582 0.385908259298 0.538693027325} H17 32 1
1 {} {0.322896862742 0.474676081167 0.57406610528} H18 33 1
1 {} {0.370800140929 0.488755449605 0.629373535563} H19 34 1
1 {} {0.496576457007 0.565586600437 0.327181579477} H20 35 1
1 {} {0.464874149238 0.578860806653 0.421952748356} H21 36 1
6 {} {0.641350697407 0.643025782863 0.472138491176} C4 37 1
14 {} {0.601126981114 0.579056613517 0.430188329447} Si6 38 1
14 {} {0.63448217495 0.728619981197 0.426387637601} Si7 39 1
8 {} {0.593041891846 0.586074970845 0.320570863861} O5 40 1
8 {} {0.618266314882 0.501821083253 0.447803896711} O6 41 1
6 {} {0.546828031381 0.58370559707 0.488593579723} C5 42 1
6 {} {0.586153815715 0.777431440613 0.471736699506} C6 43 1
8 {} {0.629558533778 0.71640556092 0.316349992331} O7 44 1
8 {} {0.681756281168 0.770210361283 0.442033241396} O8 45 1
14 {} {0.627261859297 0.423182182079 0.420216119353} Si8 46 1
7 {} {0.581464640143 0.371970134843 0.438870612383} N4 47 1
14 {} {0.561957673862 0.322582879438 0.350021780591} Si9 48 1
14 {} {0.55707166969 0.368354344749 0.545510679677} Si10 49 1
7 {} {0.592656566316 0.387133703504 0.631945771324} N5 50 1
7 {} {0.596955175945 0.259940717067 0.312507888553} N6 51 1
1 {} {0.632931134337 0.642019291493 0.543855457621} H22 52 1
1 {} {0.675715301432 0.624626518005 0.460746517225} H23 53 1
1 {} {0.605260532386 0.626662357482 0.293127360281} H24 54 1
1 {} {0.547334174445 0.579943186037 0.56304040917} H25 55 1
1 {} {0.532709697206 0.538109832731 0.457007633377} H26 56 1
1 {} {0.528435326272 0.629325167144 0.468225650179} H27 57 1
1 {} {0.585429626797 0.827834501735 0.442330023575} H28 58 1
1 {} {0.588183800733 0.783204201557 0.544607609695} H29 59 1
1 {} {0.553994099986 0.753570655776 0.456563979034} H30 60 1
1 {} {0.637278617094 0.753778737655 0.278253811479} H31 61 1
1 {} {0.681700824904 0.804381123635 0.487609374394} H32 62 1
1 {} {0.638400485504 0.418922517644 0.323375094714} H33 63 1
1 {} {0.666341389717 0.403473897422 0.475433719034} H34 64 1
1 {} {0.520274843777 0.290655689297 0.382929272132} H35 65 1
1 {} {0.553792413765 0.365644212417 0.270732314579} H36 66 1
1 {} {0.520348924549 0.417997571384 0.554029751299} H37 67 1
1 {} {0.539655735102 0.299012761338 0.556821001048} H38 68 1
1 {} {0.598632173222 0.43592181606 0.647242093565} H39 69 1
1 {} {0.619613795288 0.358167278152 0.645799168433} H40 70 1
1 {} {0.621585310279 0.271061107976 0.268276004274} H41 71 1
1 {} {0.606477847329 0.222052881512 0.353607910029} H42 72 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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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