iterations/neb0_image01_iter41.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_image01
@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 {} {0.203866607638 0.534281541124 0.295404644345} C1 1 1
14 {} {0.25371605072 0.484810031913 0.259032308149} Si1 2 1
14 {} {0.157764275875 0.53337672191 0.217978142066} Si2 3 1
8 {} {0.260334931578 0.495793448725 0.146744275938} O1 4 1
8 {} {0.306177842624 0.494840959535 0.309004246047} O2 5 1
6 {} {0.251941933711 0.392710643847 0.262198652744} C2 6 1
6 {} {0.121223456417 0.459500889793 0.207670611462} C3 7 1
8 {} {0.178717900927 0.5519672245 0.118748193342} O3 8 1
8 {} {0.129198296431 0.588090460282 0.281215655989} O4 9 1
14 {} {0.351480078345 0.543230058519 0.337174541516} Si3 10 1
7 {} {0.389180316382 0.48784034274 0.390760147817} N1 11 1
14 {} {0.441660497364 0.471898453455 0.347090742526} Si4 12 1
14 {} {0.36668096962 0.423645183283 0.46218240449} Si5 13 1
7 {} {0.327277181262 0.450064525143 0.545737296271} N2 14 1
7 {} {0.466626660896 0.546699427179 0.36452543595} N3 15 1
1 {} {0.190501637258 0.505209574189 0.351130755764} H1 16 1
1 {} {0.217096313973 0.585894897746 0.310052506723} H2 17 1
1 {} {0.24487322782 0.549169774756 0.117994320098} H3 18 1
1 {} {0.245802189982 0.360832650426 0.319613456801} H4 19 1
1 {} {0.282137168005 0.365417242132 0.241046531179} H5 20 1
1 {} {0.224382595162 0.381646675274 0.218669992599} H6 21 1
1 {} {0.0960643318932 0.475322496599 0.156167842306} H7 22 1
1 {} {0.103375146941 0.450177776806 0.272072601224} H8 23 1
1 {} {0.139520220872 0.414043342609 0.186238720719} H9 24 1
1 {} {0.157330689175 0.590824598521 0.0923685423218} H10 25 1
1 {} {0.0931382054281 0.571650403223 0.288218963814} H11 26 1
1 {} {0.368279994331 0.568434590182 0.262908793596} H12 27 1
1 {} {0.344544555574 0.593250054155 0.394530105564} H13 28 1
1 {} {0.457448278028 0.411757689245 0.382223937834} H14 29 1
1 {} {0.438096287563 0.45658992961 0.254679673039} H15 30 1
1 {} {0.33681756754 0.378036106075 0.414300930809} H16 31 1
1 {} {0.406068552101 0.384743348576 0.495296797731} H17 32 1
1 {} {0.298005669949 0.467470855198 0.528042775478} H18 33 1
1 {} {0.337974542198 0.496127475547 0.584247168207} H19 34 1
1 {} {0.487926733278 0.569206786159 0.308271736565} H20 35 1
1 {} {0.477829106496 0.579912305941 0.402091679249} H21 36 1
6 {} {0.657660757966 0.648802569639 0.505982355923} C4 37 1
14 {} {0.619191726937 0.577254284355 0.472532943496} Si6 38 1
14 {} {0.655771590751 0.730626593091 0.452601129626} Si7 39 1
8 {} {0.621580582135 0.57931052232 0.358260915834} O5 40 1
8 {} {0.653824346494 0.509542080427 0.504514600068} O6 41 1
6 {} {0.558239381227 0.575594470618 0.524804122249} C5 42 1
6 {} {0.606635836671 0.781739780752 0.501555612207} C6 43 1
8 {} {0.684732513595 0.704343526318 0.339438342643} O7 44 1
8 {} {0.69329836707 0.794085077033 0.467194521762} O8 45 1
14 {} {0.653266728089 0.426253079164 0.471370868598} Si8 46 1
7 {} {0.603852085053 0.376879596556 0.478245033617} N4 47 1
14 {} {0.581578181693 0.328098215392 0.389833874764} Si9 48 1
14 {} {0.577323672427 0.355485673432 0.577033953103} Si10 49 1
7 {} {0.608401233316 0.378950023695 0.675967821798} N5 50 1
7 {} {0.611415219734 0.26494723184 0.339773472075} N6 51 1
1 {} {0.660308939027 0.646711915923 0.579732283264} H22 52 1
1 {} {0.693884873292 0.642422329746 0.485850726396} H23 53 1
1 {} {0.628227907209 0.620012619192 0.325001862286} H24 54 1
1 {} {0.546635673122 0.57722364709 0.600115727446} H25 55 1
1 {} {0.536744514569 0.53711599772 0.496054713978} H26 56 1
1 {} {0.538417109598 0.619966345502 0.50184349648} H27 57 1
1 {} {0.603786426359 0.833622941521 0.473584920264} H28 58 1
1 {} {0.611277537537 0.786253010288 0.577501746523} H29 59 1
1 {} {0.571839877599 0.760620766374 0.498856932254} H30 60 1
1 {} {0.669479156034 0.753443560483 0.303244353466} H31 61 1
1 {} {0.699948727578 0.811306100034 0.53099909972} H32 62 1
1 {} {0.661029689054 0.419491502758 0.369788153307} H33 63 1
1 {} {0.692983352148 0.396926171609 0.528207856643} H34 64 1
1 {} {0.53843241728 0.303590942844 0.416735298872} H35 65 1
1 {} {0.573785206101 0.36671120159 0.305280349824} H36 66 1
1 {} {0.530953399446 0.3924790353 0.594534422551} H37 67 1
1 {} {0.570206007803 0.275859859398 0.585589942273} H38 68 1
1 {} {0.614729540275 0.43571486461 0.667957499367} H39 69 1
1 {} {0.639957506456 0.361126726565 0.689238861969} H40 70 1
1 {} {0.629718349009 0.269657717958 0.287054011172} H41 71 1
1 {} {0.615499500886 0.210667922839 0.367891906675} 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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Atom2 reference AsymmetricAtom
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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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Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
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@data
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