iterations/neb0_image08_iter18.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_image08
@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 {} {0.221255512677 0.525753220119 0.335986278488} C1 1 1
14 {} {0.275192014346 0.488792702517 0.294274382049} Si1 2 1
14 {} {0.174607183898 0.534197349889 0.254988337942} Si2 3 1
8 {} {0.287710812386 0.521708082648 0.196309177326} O1 4 1
8 {} {0.315034000518 0.509228878832 0.365081982664} O2 5 1
6 {} {0.273211305943 0.395563866198 0.287173937003} C2 6 1
6 {} {0.142997104543 0.45452457992 0.237255392868} C3 7 1
8 {} {0.199081996523 0.56027679466 0.160742633181} O3 8 1
8 {} {0.139196388088 0.595217423948 0.282011790345} O4 9 1
14 {} {0.366511057991 0.538228826035 0.369896721561} Si3 10 1
7 {} {0.400065849068 0.474329825667 0.412602486282} N1 11 1
14 {} {0.45344767012 0.471756037264 0.366943038832} Si4 12 1
14 {} {0.380718101304 0.420512189073 0.495277394378} Si5 13 1
7 {} {0.351755591678 0.458577969417 0.580493672831} N2 14 1
7 {} {0.468318473868 0.555368556021 0.36270108187} N3 15 1
1 {} {0.209631560041 0.497130490478 0.394451457444} H1 16 1
1 {} {0.229120482479 0.576608196071 0.360128346509} H2 17 1
1 {} {0.262255295412 0.541966418203 0.165570007104} H3 18 1
1 {} {0.268041786631 0.372545568949 0.352974365616} H4 19 1
1 {} {0.304920367621 0.376478703136 0.260433478875} H5 20 1
1 {} {0.24642898973 0.378498436681 0.242477888331} H6 21 1
1 {} {0.11648913873 0.460754195547 0.187196356648} H7 22 1
1 {} {0.127454545959 0.436809796371 0.299463641207} H8 23 1
1 {} {0.165388322191 0.414702945862 0.213654267481} H9 24 1
1 {} {0.18051059388 0.583186974925 0.117511346397} H10 25 1
1 {} {0.11081087725 0.582920820744 0.308058836938} H11 26 1
1 {} {0.382885860109 0.557891067176 0.280414278194} H12 27 1
1 {} {0.365563179001 0.596703215832 0.431278241474} H13 28 1
1 {} {0.479764270823 0.422927097045 0.422280688891} H14 29 1
1 {} {0.457757658468 0.453802259056 0.27094652981} H15 30 1
1 {} {0.349575326723 0.371719445815 0.454476848749} H16 31 1
1 {} {0.420488721273 0.386691709206 0.533689465706} H17 32 1
1 {} {0.320155342532 0.475187501381 0.569033495277} H18 33 1
1 {} {0.367851649278 0.489152678534 0.62423032952} H19 34 1
1 {} {0.497831991456 0.566765691796 0.330067385624} H20 35 1
1 {} {0.472023738195 0.576768852833 0.423557250441} H21 36 1
6 {} {0.640456023392 0.640928760365 0.476621227284} C4 37 1
14 {} {0.602636300999 0.577418067887 0.430337212454} Si6 38 1
14 {} {0.636744638231 0.72691377076 0.431632589112} Si7 39 1
8 {} {0.596278883813 0.584969786001 0.321121129911} O5 40 1
8 {} {0.61949990528 0.501132120197 0.452795049169} O6 41 1
6 {} {0.548208330718 0.585363991533 0.48787746812} C5 42 1
6 {} {0.589054577895 0.777126146327 0.476508369503} C6 43 1
8 {} {0.632399911497 0.715825444573 0.321290859152} O7 44 1
8 {} {0.684255342335 0.768254991423 0.447379645099} O8 45 1
14 {} {0.629869941134 0.423302988219 0.425227995471} Si8 46 1
7 {} {0.584379018366 0.371331034686 0.44302518879} N4 47 1
14 {} {0.564927527539 0.32218700347 0.354854688756} Si9 48 1
14 {} {0.55984843382 0.367996889875 0.55013663895} Si10 49 1
7 {} {0.595198708925 0.386841498324 0.636336693891} N5 50 1
7 {} {0.599772727971 0.259255305863 0.317061550248} N6 51 1
1 {} {0.634841270041 0.641463747538 0.549244743916} H22 52 1
1 {} {0.674043280944 0.621835596784 0.464300578359} H23 53 1
1 {} {0.609127370408 0.626421760085 0.297666761006} H24 54 1
1 {} {0.5451176309 0.574149662978 0.559297784072} H25 55 1
1 {} {0.532878487921 0.541742935207 0.456770005957} H26 56 1
1 {} {0.529958006135 0.630851704205 0.469285930377} H27 57 1
1 {} {0.588263866047 0.827593635078 0.447104782089} H28 58 1
1 {} {0.591064417479 0.782717429559 0.549455254461} H29 59 1
1 {} {0.556947747307 0.753100807457 0.461369644028} H30 60 1
1 {} {0.640297467714 0.753299243758 0.283351010295} H31 61 1
1 {} {0.684571276108 0.803224010684 0.492105470477} H32 62 1
1 {} {0.641290055069 0.418641650444 0.328482282658} H33 63 1
1 {} {0.669008170369 0.403383276239 0.480051691494} H34 64 1
1 {} {0.523198052439 0.290297201057 0.387706830353} H35 65 1
1 {} {0.556727882177 0.364999867803 0.275607523959} H36 66 1
1 {} {0.52273854791 0.417571423282 0.557176289879} H37 67 1
1 {} {0.542539850021 0.298604004089 0.561589434428} H38 68 1
1 {} {0.601497394363 0.435228286786 0.651722258029} H39 69 1
1 {} {0.622000856848 0.357860030787 0.649970427629} H40 70 1
1 {} {0.624557502569 0.270654983694 0.273046740475} H41 71 1
1 {} {0.609425688643 0.221565526398 0.358663553447} 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}}}
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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Atom2 reference AsymmetricAtom
Key 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end