iterations/neb0_image07_iter20.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_image07
@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 {} {0.218323327556 0.526297158824 0.331238974859} C1 1 1
14 {} {0.272253395334 0.489326763585 0.28947833441} Si1 2 1
14 {} {0.171635655129 0.534763974247 0.250262037023} Si2 3 1
8 {} {0.284813850343 0.522269862143 0.19155646822} O1 4 1
8 {} {0.312125366299 0.509713037979 0.360345141224} O2 5 1
6 {} {0.270300545746 0.396125068465 0.282466506907} C2 6 1
6 {} {0.140095748697 0.455063745839 0.232530021388} C3 7 1
8 {} {0.196123309376 0.560765900548 0.156016272298} O3 8 1
8 {} {0.136262500874 0.595849703474 0.277326808653} O4 9 1
14 {} {0.363625779635 0.538674513901 0.3653235618} Si3 10 1
7 {} {0.39768764233 0.475141153921 0.407486966161} N1 11 1
14 {} {0.451765810179 0.473214447067 0.364125814177} Si4 12 1
14 {} {0.377923163105 0.421104934669 0.49024586514} Si5 13 1
7 {} {0.34886879497 0.459143020225 0.575605019309} N2 14 1
7 {} {0.470042892637 0.555040893488 0.364846494911} N3 15 1
1 {} {0.206713480084 0.497673397445 0.389731164857} H1 16 1
1 {} {0.226192205091 0.577136952354 0.355416924057} H2 17 1
1 {} {0.259340186883 0.542501542076 0.16085974932} H3 18 1
1 {} {0.265136014454 0.373096047729 0.348266087156} H4 19 1
1 {} {0.302013181178 0.377063882025 0.255705695851} H5 20 1
1 {} {0.243524921463 0.379039876864 0.237760736352} H6 21 1
1 {} {0.113583410602 0.461267919297 0.182486668848} H7 22 1
1 {} {0.124556014008 0.437345215449 0.294721626929} H8 23 1
1 {} {0.16249398886 0.415248401556 0.208937062032} H9 24 1
1 {} {0.177603161212 0.583732333523 0.11277228074} H10 25 1
1 {} {0.10788363837 0.583466484346 0.303343202858} H11 26 1
1 {} {0.380050190804 0.558449288789 0.275606176804} H12 27 1
1 {} {0.362639423193 0.597293556384 0.426577142146} H13 28 1
1 {} {0.476885389361 0.422713337457 0.418133377489} H14 29 1
1 {} {0.45485251854 0.455183500472 0.267481243931} H15 30 1
1 {} {0.346607509939 0.372196564593 0.449722428394} H16 31 1
1 {} {0.417559086746 0.387178065634 0.529088938091} H17 32 1
1 {} {0.317245981957 0.475711592996 0.564350744196} H18 33 1
1 {} {0.364945017639 0.489660142276 0.619453668242} H19 34 1
1 {} {0.496496740474 0.567755116148 0.325513208747} H20 35 1
1 {} {0.474749514304 0.576606959465 0.425670484391} H21 36 1
6 {} {0.642746724724 0.640029469861 0.481368147808} C4 37 1
14 {} {0.604039678939 0.576379951738 0.43431390792} Si6 38 1
14 {} {0.639552430326 0.726318089098 0.436399667283} Si7 39 1
8 {} {0.599498063826 0.584310676184 0.325049578589} O5 40 1
8 {} {0.622327347458 0.500786566879 0.457694586013} O6 41 1
6 {} {0.548178200801 0.583220726658 0.487822801938} C5 42 1
6 {} {0.591943063718 0.776611618948 0.481298394181} C6 43 1
8 {} {0.635181446839 0.715372956016 0.326063521502} O7 44 1
8 {} {0.687138180647 0.767665838315 0.452135864326} O8 45 1
14 {} {0.632780711156 0.422955991973 0.429916602646} Si8 46 1
7 {} {0.587334220712 0.370791217139 0.447794657583} N4 47 1
14 {} {0.567807430344 0.321739042222 0.359463969675} Si9 48 1
14 {} {0.562769907937 0.36750235827 0.554851928785} Si10 49 1
7 {} {0.598124543747 0.386365621975 0.641140122732} N5 50 1
7 {} {0.602733857848 0.258806540983 0.321906453353} N6 51 1
1 {} {0.637778694793 0.640994471751 0.554200039822} H22 52 1
1 {} {0.676580859093 0.621099066002 0.469003988865} H23 53 1
1 {} {0.612191864162 0.626046098142 0.302237055848} H24 54 1
1 {} {0.547052548494 0.573023817178 0.559998864909} H25 55 1
1 {} {0.529312519304 0.542738865552 0.456118133614} H26 56 1
1 {} {0.531893700576 0.63114725584 0.473069826894} H27 57 1
1 {} {0.591191017311 0.827042640336 0.451865497465} H28 58 1
1 {} {0.593983364013 0.782185149226 0.554238269973} H29 59 1
1 {} {0.55986336304 0.752541553646 0.466107458935} H30 60 1
1 {} {0.643219842407 0.752758548838 0.28811067957} H31 61 1
1 {} {0.687478300561 0.802664556098 0.496846142093} H32 62 1
1 {} {0.644208710644 0.418084901192 0.33322050438} H33 63 1
1 {} {0.67190564427 0.402809020103 0.484732629397} H34 64 1
1 {} {0.526122555696 0.289726548384 0.39240670346} H35 65 1
1 {} {0.559671825652 0.364472761397 0.280184522584} H36 66 1
1 {} {0.525520144662 0.417052238587 0.561335278635} H37 67 1
1 {} {0.545485155086 0.298109573751 0.566280271504} H38 68 1
1 {} {0.604413022741 0.434689553237 0.656411879496} H39 69 1
1 {} {0.624849647501 0.357348489937 0.654588921859} H40 70 1
1 {} {0.627497740039 0.270078841154 0.277769170264} H41 71 1
1 {} {0.612382169014 0.221017973093 0.363409183361} 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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@data
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Atom2 reference AsymmetricAtom
Key int 0
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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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Table string {{}}
Type string atom
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@data
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