iterations/neb0_image03_iter22.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_image03
@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 {} {0.207694246988 0.528231214433 0.314026651708} C1 1 1
14 {} {0.261619701108 0.49123716355 0.272234965529} Si1 2 1
14 {} {0.161004123879 0.536713914811 0.23304025104} Si2 3 1
8 {} {0.274182742813 0.52426962102 0.174374321954} O1 4 1
8 {} {0.301610026622 0.511510271087 0.343115160636} O2 5 1
6 {} {0.259634667011 0.398057394709 0.265229126062} C2 6 1
6 {} {0.129443390086 0.457018093516 0.21528299661} C3 7 1
8 {} {0.185512258547 0.562545102235 0.138753914602} O3 8 1
8 {} {0.125676245357 0.59786283052 0.260025298917} O4 9 1
14 {} {0.353092474643 0.54044619659 0.348331519227} Si3 10 1
7 {} {0.387809521867 0.477534863342 0.389963283562} N1 11 1
14 {} {0.442186090153 0.475908247527 0.348908050637} Si4 12 1
14 {} {0.367436417824 0.423344732866 0.472716509936} Si5 13 1
7 {} {0.338299954538 0.461125116297 0.558122439113} N2 14 1
7 {} {0.464033019455 0.555706080169 0.354875114894} N3 15 1
1 {} {0.196075188979 0.499625759466 0.372509617511} H1 16 1
1 {} {0.215537828287 0.579075016576 0.33817449469} H2 17 1
1 {} {0.248684796947 0.544471390755 0.143640189748} H3 18 1
1 {} {0.254479635076 0.375054049067 0.331057060853} H4 19 1
1 {} {0.29135421045 0.379032238379 0.238460292} H5 20 1
1 {} {0.232863562228 0.380976327531 0.220511811445} H6 21 1
1 {} {0.102930240818 0.463227666636 0.165228464688} H7 22 1
1 {} {0.113902016655 0.439288798211 0.27747014381} H8 23 1
1 {} {0.151844985993 0.417202679706 0.191678368496} H9 24 1
1 {} {0.166994568784 0.585654743881 0.0955856495893} H10 25 1
1 {} {0.0972803038816 0.58549483895 0.286039585278} H11 26 1
1 {} {0.36947941478 0.560457143951 0.258463189087} H12 27 1
1 {} {0.351941988644 0.599328102829 0.409395330777} H13 28 1
1 {} {0.466265303086 0.423605667799 0.401577779155} H14 29 1
1 {} {0.44434263711 0.458556505556 0.252130495967} H15 30 1
1 {} {0.335969640066 0.374180348289 0.432420207449} H16 31 1
1 {} {0.406911625584 0.389077010292 0.51197161197} H17 32 1
1 {} {0.306688936136 0.47761885327 0.547153304121} H18 33 1
1 {} {0.354295281161 0.491552304621 0.602093343197} H19 34 1
1 {} {0.487092101504 0.570579667661 0.309198283476} H20 35 1
1 {} {0.469822296531 0.57788020637 0.414821934158} H21 36 1
6 {} {0.652543955852 0.637626420487 0.498635494262} C4 37 1
14 {} {0.613081540517 0.573791791006 0.450770189395} Si6 38 1
14 {} {0.650160728585 0.724246048429 0.453762541512} Si7 39 1
8 {} {0.610633231529 0.582077170903 0.341121399364} O5 40 1
8 {} {0.632796984259 0.499049102067 0.475019677433} O6 41 1
6 {} {0.55606510126 0.579915536817 0.500105470036} C5 42 1
6 {} {0.60257886903 0.774698058281 0.498506863288} C6 43 1
8 {} {0.645958536899 0.713454131033 0.343290164141} O7 44 1
8 {} {0.697784652471 0.765625344727 0.469456906457} O8 45 1
14 {} {0.643344230875 0.421154868522 0.447150306949} Si8 46 1
7 {} {0.598010382743 0.36894600816 0.465261289683} N4 47 1
14 {} {0.578443669061 0.319732322687 0.376718082773} Si9 48 1
14 {} {0.573280725543 0.365596396037 0.571675941766} Si10 49 1
7 {} {0.608562479093 0.384407292369 0.658645222063} N5 50 1
7 {} {0.613421842466 0.257035298144 0.339362943927} N6 51 1
1 {} {0.648389802773 0.639127534894 0.571711928974} H22 52 1
1 {} {0.686607566618 0.618862482714 0.486174510088} H23 53 1
1 {} {0.623032901181 0.624368875642 0.319241339904} H24 54 1
1 {} {0.556135577833 0.570021937651 0.572254285464} H25 55 1
1 {} {0.534143832202 0.54282173149 0.468263434765} H26 56 1
1 {} {0.541542590288 0.629812385005 0.489038088132} H27 57 1
1 {} {0.60181101125 0.825121212947 0.469104081921} H28 58 1
1 {} {0.604622605978 0.780230258673 0.571448649529} H29 59 1
1 {} {0.570508365511 0.750550391976 0.483326959304} H30 60 1
1 {} {0.65388671942 0.750879663723 0.305314986781} H31 61 1
1 {} {0.698110982872 0.800670070078 0.514081650335} H32 62 1
1 {} {0.654859567881 0.416089260588 0.350406235026} H33 63 1
1 {} {0.682521772915 0.400776250112 0.501940973677} H34 64 1
1 {} {0.53665577736 0.287764404025 0.409603657068} H35 65 1
1 {} {0.570265161061 0.362592352169 0.297183332394} H36 66 1
1 {} {0.536106310549 0.414997924284 0.578029806521} H37 67 1
1 {} {0.556145928422 0.296162101906 0.583474178999} H38 68 1
1 {} {0.615094029199 0.432972657134 0.673605482094} H39 69 1
1 {} {0.635543976525 0.355327301198 0.67181827403} H40 70 1
1 {} {0.638054851475 0.268114465555 0.295118878151} H41 71 1
1 {} {0.622980156086 0.219233713903 0.380604130211} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
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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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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