iterations/neb0_image01_iter16.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 {} {0.202491885385 0.529210257229 0.305648130242} C1 1 1
14 {} {0.256417311555 0.492202687785 0.26384884718} Si1 2 1
14 {} {0.155811706532 0.537664427019 0.224639335576} Si2 3 1
8 {} {0.269028738462 0.525324126995 0.16605109688} O1 4 1
8 {} {0.296450647986 0.512394966303 0.334737691569} O2 5 1
6 {} {0.254479302975 0.399030987183 0.256822691387} C2 6 1
6 {} {0.124267793624 0.457971194827 0.206921681441} C3 7 1
8 {} {0.180323002957 0.563440597479 0.130348753602} O3 8 1
8 {} {0.120487521442 0.598802963778 0.251647693181} O4 9 1
14 {} {0.347912065746 0.541411122427 0.339868895937} Si3 10 1
7 {} {0.382673364408 0.478523994215 0.381539404227} N1 11 1
14 {} {0.437101108706 0.476917652232 0.340709334856} Si4 12 1
14 {} {0.362287249249 0.424287945098 0.464288126824} Si5 13 1
7 {} {0.333133387309 0.462071153195 0.549710785769} N2 14 1
7 {} {0.459077285285 0.556625482187 0.346902965567} N3 15 1
1 {} {0.190895790089 0.500571243959 0.364108199848} H1 16 1
1 {} {0.210361742709 0.580033239063 0.329805525008} H2 17 1
1 {} {0.243510524044 0.545430873911 0.135267682847} H3 18 1
1 {} {0.249323132578 0.376018186382 0.322638391343} H4 19 1
1 {} {0.286192831148 0.379969078057 0.230073939043} H5 20 1
1 {} {0.227703128077 0.381922043213 0.212153027879} H6 21 1
1 {} {0.0977520116603 0.464170936055 0.156864624716} H7 22 1
1 {} {0.108734227588 0.440231565908 0.269114009446} H8 23 1
1 {} {0.146675482172 0.418161925982 0.18330923761} H9 24 1
1 {} {0.161824590565 0.586600441685 0.0872048063302} H10 25 1
1 {} {0.0920928857304 0.586449327684 0.277673198505} H11 26 1
1 {} {0.364292568145 0.561381219408 0.250051289445} H12 27 1
1 {} {0.346769907454 0.600218794515 0.400924827112} H13 28 1
1 {} {0.461080231696 0.424504186801 0.393243453331} H14 29 1
1 {} {0.43918954263 0.459612292513 0.243937878251} H15 30 1
1 {} {0.330794508537 0.375139575934 0.424055179541} H16 31 1
1 {} {0.401740193178 0.390029975121 0.503610678783} H17 32 1
1 {} {0.301515773809 0.478572280263 0.538796227175} H18 33 1
1 {} {0.349116803126 0.492491460591 0.59371138344} H19 34 1
1 {} {0.481923655068 0.571596279146 0.300913771402} H20 35 1
1 {} {0.464936139155 0.578833740532 0.406791911694} H21 36 1
6 {} {0.657676849287 0.636651979476 0.50701067107} C4 37 1
14 {} {0.618186155285 0.5728193814 0.459123840106} Si6 38 1
14 {} {0.655318236299 0.723283635166 0.46213044249} Si7 39 1
8 {} {0.615956722926 0.581060720276 0.349460985822} O5 40 1
8 {} {0.637940455715 0.498074241432 0.483448939061} O6 41 1
6 {} {0.561074520743 0.578925334742 0.508204808714} C5 42 1
6 {} {0.607744930333 0.77375882043 0.506893959677} C6 43 1
8 {} {0.651127577345 0.712500221737 0.351655035414} O7 44 1
8 {} {0.702891185646 0.764706481483 0.477803544761} O8 45 1
14 {} {0.648524180068 0.420204060913 0.455527497912} Si8 46 1
7 {} {0.603166512048 0.368007044 0.473619140506} N4 47 1
14 {} {0.583598724733 0.318796714182 0.38511375538} Si9 48 1
14 {} {0.578504756808 0.364664086945 0.580067416723} Si10 49 1
7 {} {0.613687591112 0.383427754879 0.667081685592} N5 50 1
7 {} {0.618640271204 0.256104073862 0.347814635866} N6 51 1
1 {} {0.653569280308 0.638186506775 0.580097346788} H22 52 1
1 {} {0.691750133884 0.617902159149 0.494565608131} H23 53 1
1 {} {0.62822146197 0.623445229443 0.327611127908} H24 54 1
1 {} {0.561210769119 0.568994137763 0.580349081802} H25 55 1
1 {} {0.538997965405 0.54199259615 0.476409124755} H26 56 1
1 {} {0.546637519713 0.628875001104 0.497331796749} H27 57 1
1 {} {0.606984176427 0.824182011912 0.477487209301} H28 58 1
1 {} {0.609798696609 0.779268412323 0.57984577876} H29 59 1
1 {} {0.575677591237 0.749592354716 0.491705973552} H30 60 1
1 {} {0.659075942889 0.749937682914 0.313711411577} H31 61 1
1 {} {0.703287762426 0.799707004145 0.522463320774} H32 62 1
1 {} {0.660046688669 0.415116440465 0.358759089643} H33 63 1
1 {} {0.687707204674 0.399777028552 0.510333018754} H34 64 1
1 {} {0.541835241424 0.286801056546 0.417955079859} H35 65 1
1 {} {0.57544804112 0.361635330417 0.305512108283} H36 66 1
1 {} {0.541283133979 0.414038381649 0.586309061364} H37 67 1
1 {} {0.561310878649 0.295210696054 0.591793678956} H38 68 1
1 {} {0.620280828728 0.432034673029 0.681967698275} H39 69 1
1 {} {0.640729130017 0.354352802183 0.680178599858} H40 70 1
1 {} {0.643244077867 0.267155447044 0.303517060446} H41 71 1
1 {} {0.628174622478 0.218295233449 0.389013913115} 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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Type string atom
UseColor int 0
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@data
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