iterations/neb0_image05_iter75.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_image05
@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 {} {0.212511055322 0.527211935767 0.322688174352} C1 1 1
14 {} {0.266032648721 0.490222189682 0.280004764753} Si1 2 1
14 {} {0.165727601166 0.535999664271 0.241096945462} Si2 3 1
8 {} {0.27918106559 0.524840399533 0.183214195029} O1 4 1
8 {} {0.305618568236 0.509814603297 0.351015457619} O2 5 1
6 {} {0.264486832766 0.397193425739 0.27273041537} C2 6 1
6 {} {0.134102013649 0.456241490711 0.223237899443} C3 7 1
8 {} {0.190400322342 0.561646125428 0.146453159867} O3 8 1
8 {} {0.130237375824 0.597215137209 0.2669124753} O4 9 1
14 {} {0.357786019081 0.539007654468 0.356423772088} Si3 10 1
7 {} {0.392776713585 0.476838710745 0.398682490956} N1 11 1
14 {} {0.4478733621 0.473862945671 0.360627979227} Si4 12 1
14 {} {0.372096279469 0.42261026107 0.48263509463} Si5 13 1
7 {} {0.343367295781 0.461007123762 0.565485795683} N2 14 1
7 {} {0.474612725519 0.553646326534 0.371589373061} N3 15 1
1 {} {0.200724404078 0.498373611885 0.380910180636} H1 16 1
1 {} {0.22020708477 0.578353627759 0.346461835643} H2 17 1
1 {} {0.253282405024 0.543658072147 0.151724886401} H3 18 1
1 {} {0.25960818162 0.374773483402 0.338806726647} H4 19 1
1 {} {0.296324831053 0.378563522907 0.246386112113} H5 20 1
1 {} {0.237834688154 0.379951708203 0.228403296109} H6 21 1
1 {} {0.107542199022 0.462143271417 0.172863213196} H7 22 1
1 {} {0.118665912825 0.438143956788 0.285657855466} H8 23 1
1 {} {0.157060412666 0.416835695426 0.199455085707} H9 24 1
1 {} {0.172310134367 0.584457536615 0.103532994681} H10 25 1
1 {} {0.102157315342 0.585522272935 0.293352254553} H11 26 1
1 {} {0.37398538058 0.559888667914 0.264877177309} H12 27 1
1 {} {0.357001724087 0.598074913558 0.416353297417} H13 28 1
1 {} {0.472240653107 0.418580385359 0.413851371277} H14 29 1
1 {} {0.449983077272 0.462825712529 0.263797036745} H15 30 1
1 {} {0.3410146178 0.373682055791 0.4396585051} H16 31 1
1 {} {0.411767546536 0.388669016043 0.518962176777} H17 32 1
1 {} {0.311339193578 0.476474161593 0.554530311496} H18 33 1
1 {} {0.359900779327 0.489962499874 0.60950690084} H19 34 1
1 {} {0.495227723525 0.574657462572 0.316160573629} H20 35 1
1 {} {0.482264642518 0.575778633114 0.432461741956} H21 36 1
6 {} {0.645373578702 0.639535072215 0.490955267578} C4 37 1
14 {} {0.606827200828 0.573567067852 0.440630763019} Si6 38 1
14 {} {0.644597629731 0.725474822952 0.445549016799} Si7 39 1
8 {} {0.607512411665 0.581428540256 0.328521028582} O5 40 1
8 {} {0.627124989892 0.499078391532 0.46665716721} O6 41 1
6 {} {0.548211474967 0.580384124726 0.486262900273} C5 42 1
6 {} {0.597779609319 0.775293622518 0.490882559423} C6 43 1
8 {} {0.641282262489 0.713761774224 0.335794706732} O7 44 1
8 {} {0.69222686397 0.765128013935 0.461682273261} O8 45 1
14 {} {0.638359858886 0.421519598297 0.439901652967} Si8 46 1
7 {} {0.592909155368 0.368961475738 0.455401699147} N4 47 1
14 {} {0.575047779359 0.320430724375 0.371659238995} Si9 48 1
14 {} {0.567101614479 0.367306443562 0.561986109975} Si10 49 1
7 {} {0.605921007581 0.386765998147 0.653959062715} N5 50 1
7 {} {0.607814428705 0.259088204469 0.332989998247} N6 51 1
1 {} {0.643085294071 0.640105722883 0.564530648169} H22 52 1
1 {} {0.678237565343 0.617258360153 0.476944006933} H23 53 1
1 {} {0.619107974655 0.626774550327 0.310808584387} H24 54 1
1 {} {0.547935727369 0.567009627257 0.55736948869} H25 55 1
1 {} {0.523943581138 0.54658157155 0.454434114257} H26 56 1
1 {} {0.535004040198 0.633313054702 0.477784092312} H27 57 1
1 {} {0.597218823573 0.825258331893 0.46108863246} H28 58 1
1 {} {0.599768064957 0.780616042033 0.563730219513} H29 59 1
1 {} {0.566083195487 0.75082401495 0.475277476313} H30 60 1
1 {} {0.648924546103 0.751887384567 0.298804930759} H31 61 1
1 {} {0.693127410232 0.801529105534 0.506571822755} H32 62 1
1 {} {0.650250160488 0.416758464428 0.341241699838} H33 63 1
1 {} {0.677382329976 0.400931250677 0.493409956453} H34 64 1
1 {} {0.531974780171 0.288974577808 0.40123058795} H35 65 1
1 {} {0.565247555801 0.36354094824 0.289083102379} H36 66 1
1 {} {0.531542999297 0.416250300242 0.569370699707} H37 67 1
1 {} {0.551418968276 0.296943866892 0.575835211781} H38 68 1
1 {} {0.6101685057 0.430506725254 0.664851738327} H39 69 1
1 {} {0.629399961744 0.357964885104 0.663298790688} H40 70 1
1 {} {0.634139515955 0.269643750291 0.286248249461} H41 71 1
1 {} {0.618374228003 0.220178324391 0.374549132494} 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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@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
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@data
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