iterations/neb0_image04_iter66.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_image04
@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 {} {0.211303453782 0.527565095653 0.318722383837} C1 1 1
14 {} {0.264805549118 0.489783998104 0.277165606875} Si1 2 1
14 {} {0.164477277492 0.536022387093 0.238450125405} Si2 3 1
8 {} {0.276972408319 0.520219257096 0.177619100932} O1 4 1
8 {} {0.304245096711 0.512063897102 0.348042330987} O2 5 1
6 {} {0.262914247179 0.396605517189 0.271647745511} C2 6 1
6 {} {0.132833467709 0.456405266876 0.220900317403} C3 7 1
8 {} {0.188554873428 0.562578551175 0.144097299894} O3 8 1
8 {} {0.129030969211 0.596491364303 0.267472681011} O4 9 1
14 {} {0.355812986576 0.540331025879 0.353642185504} Si3 10 1
7 {} {0.389864712286 0.476197073745 0.394249536723} N1 11 1
14 {} {0.442994372862 0.473991870234 0.347993169239} Si4 12 1
14 {} {0.370477264512 0.42221842831 0.478237062155} Si5 13 1
7 {} {0.341397347354 0.460074564188 0.563579292913} N2 14 1
7 {} {0.460430910623 0.556344055551 0.345738484642} N3 15 1
1 {} {0.199687770793 0.499436634693 0.377634171416} H1 16 1
1 {} {0.21949349036 0.578427282753 0.342408727764} H2 17 1
1 {} {0.252081671232 0.543069588686 0.148393465951} H3 18 1
1 {} {0.257433748623 0.373336270708 0.337142329256} H4 19 1
1 {} {0.294523455148 0.377312812764 0.24484936363} H5 20 1
1 {} {0.236175052584 0.380077717429 0.226463760388} H6 21 1
1 {} {0.106376884783 0.463045566463 0.17086463436} H7 22 1
1 {} {0.117147415696 0.439307536753 0.283289217248} H8 23 1
1 {} {0.154849735111 0.41602909222 0.197600683396} H9 24 1
1 {} {0.16986276426 0.58566235827 0.10131743905} H10 25 1
1 {} {0.100708585075 0.583063088579 0.292687012145} H11 26 1
1 {} {0.372340805237 0.56059643706 0.264219346239} H12 27 1
1 {} {0.355143592049 0.59858851424 0.415858386723} H13 28 1
1 {} {0.469832345401 0.426318823868 0.403347081517} H14 29 1
1 {} {0.444993562887 0.450667865098 0.253336118171} H15 30 1
1 {} {0.339199565397 0.372626939426 0.438674888614} H16 31 1
1 {} {0.410263404528 0.388602029789 0.516955975282} H17 32 1
1 {} {0.309727040034 0.476271986437 0.552309258413} H18 33 1
1 {} {0.357001345615 0.49100619181 0.607408746095} H19 34 1
1 {} {0.488696909938 0.567065335449 0.310498332466} H20 35 1
1 {} {0.461277661717 0.580688790843 0.405365225958} H21 36 1
6 {} {0.652334429414 0.639805300508 0.493224835426} C4 37 1
14 {} {0.612430159104 0.575430187699 0.449476720233} Si6 38 1
14 {} {0.647635955801 0.726064052002 0.447336237682} Si7 39 1
8 {} {0.604380568488 0.583985344571 0.340860537424} O5 40 1
8 {} {0.632380006815 0.500217382904 0.470454255114} O6 41 1
6 {} {0.557283653304 0.580513761549 0.50564515041} C5 42 1
6 {} {0.599334565275 0.775536367309 0.491855800665} C6 43 1
8 {} {0.643992400683 0.713926150926 0.33719265807} O7 44 1
8 {} {0.694481799315 0.769284730969 0.462628852102} O8 45 1
14 {} {0.640674140544 0.421806186911 0.442398719329} Si8 46 1
7 {} {0.594666301197 0.37063744986 0.459811907842} N4 47 1
14 {} {0.574970312083 0.321325785175 0.370991068985} Si9 48 1
14 {} {0.570131196442 0.365836499259 0.566441611398} Si10 49 1
7 {} {0.605205805599 0.38511793056 0.65337602604} N5 50 1
7 {} {0.609632608693 0.258272367034 0.333209587342} N6 51 1
1 {} {0.647428300323 0.641089803903 0.566064006088} H22 52 1
1 {} {0.686902317724 0.623110787272 0.48145199314} H23 53 1
1 {} {0.618193502987 0.623880601554 0.314977025968} H24 54 1
1 {} {0.558560322595 0.575364726388 0.578767116767} H25 55 1
1 {} {0.537864983758 0.538335927698 0.478599409914} H26 56 1
1 {} {0.540017011356 0.627177606003 0.488956253829} H27 57 1
1 {} {0.598477664753 0.826110418718 0.462705584005} H28 58 1
1 {} {0.601556855246 0.781317623677 0.564744055821} H29 59 1
1 {} {0.567075143495 0.751774740579 0.477299853853} H30 60 1
1 {} {0.650719277695 0.751503161856 0.298530368157} H31 61 1
1 {} {0.694721372682 0.802838934636 0.509367103499} H32 62 1
1 {} {0.651769059476 0.416820336557 0.345540252399} H33 63 1
1 {} {0.679546053964 0.400485189354 0.497350178595} H34 64 1
1 {} {0.533236380665 0.289260440896 0.403908041982} H35 65 1
1 {} {0.566800483922 0.363985301956 0.291370281948} H36 66 1
1 {} {0.53235134278 0.414194187814 0.573864800282} H37 67 1
1 {} {0.553503783076 0.295945997804 0.577695828893} H38 68 1
1 {} {0.611531635018 0.433823569144 0.667604947588} H39 69 1
1 {} {0.632330238857 0.356391032819 0.666795758368} H40 70 1
1 {} {0.634047747748 0.268697088136 0.288132473922} H41 71 1
1 {} {0.618578652234 0.219342688925 0.372997348652} 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
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@data
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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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Type string atom
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