iterations/neb0_image05_iter6.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 {} {0.212853832167 0.527288349309 0.322436042525} C1 1 1
14 {} {0.266782048082 0.490306003082 0.280609842595} Si1 2 1
14 {} {0.166168326156 0.535780188088 0.241422838576} Si2 3 1
8 {} {0.279403054257 0.523438230412 0.18283907692} O1 4 1
8 {} {0.306774282686 0.510591129606 0.351583446018} O2 5 1
6 {} {0.264818578266 0.397127944573 0.273561628632} C2 6 1
6 {} {0.134626966432 0.456059474995 0.223690177045} C3 7 1
8 {} {0.190641565734 0.56161391707 0.147157991103} O3 8 1
8 {} {0.130816804811 0.596886524876 0.268333526281} O4 9 1
14 {} {0.358245979504 0.539494538004 0.35667996728} Si3 10 1
7 {} {0.393021082363 0.476590112187 0.398278249608} N1 11 1
14 {} {0.447192240439 0.474997924688 0.357107229216} Si4 12 1
14 {} {0.372579846715 0.422425131894 0.481186396325} Si5 13 1
7 {} {0.343497810246 0.460202706109 0.566491751263} N2 14 1
7 {} {0.468795401151 0.554620792888 0.362817485846} N3 15 1
1 {} {0.201254074338 0.498673849099 0.38089455189} H1 16 1
1 {} {0.220697002465 0.578107373204 0.346601998907} H2 17 1
1 {} {0.253864808276 0.5435032088 0.15207425252} H3 18 1
1 {} {0.259676035407 0.374147710761 0.339419707304} H4 19 1
1 {} {0.296552084919 0.378095923948 0.24680750005} H5 20 1
1 {} {0.238056422881 0.380012822006 0.22888772501} H6 21 1
1 {} {0.108110995212 0.462244930092 0.17363033361} H7 22 1
1 {} {0.119093280368 0.438304800802 0.285870730406} H8 23 1
1 {} {0.157039201417 0.416257628842 0.200058406643} H9 24 1
1 {} {0.172176199176 0.584697525442 0.103937985921} H10 25 1
1 {} {0.102444754017 0.584563944712 0.294415181064} H11 26 1
1 {} {0.374636485195 0.559468357531 0.266798463998} H12 27 1
1 {} {0.357119820873 0.598326650916 0.417696581695} H13 28 1
1 {} {0.471469431271 0.422706668405 0.410029501352} H14 29 1
1 {} {0.449559416011 0.45767484178 0.260668392072} H15 30 1
1 {} {0.341135720783 0.373226509784 0.440814049432} H16 31 1
1 {} {0.412087125437 0.388139784744 0.520369594238} H17 32 1
1 {} {0.31188013 0.476680951257 0.555557259621} H18 33 1
1 {} {0.359493180637 0.490576017772 0.610479378194} H19 34 1
1 {} {0.492243502898 0.56969774069 0.3176826249} H20 35 1
1 {} {0.474781120195 0.576964293308 0.422730674041} H21 36 1
6 {} {0.647350671178 0.638518466063 0.490191217721} C4 37 1
14 {} {0.607938471696 0.574723776979 0.442607798691} Si6 38 1
14 {} {0.644999177459 0.725213732425 0.445447688846} Si7 39 1
8 {} {0.605471391823 0.582968732475 0.332687177481} O5 40 1
8 {} {0.627521187623 0.500022474642 0.466611156918} O6 41 1
6 {} {0.55113183718 0.580841693532 0.492166910228} C5 42 1
6 {} {0.597406622857 0.775649821728 0.490119412669} C6 43 1
8 {} {0.640638250548 0.714412212908 0.334908655155} O7 44 1
8 {} {0.692592732686 0.766530834376 0.461061831007} O8 45 1
14 {} {0.638112226552 0.42202991096 0.438693550516} Si8 46 1
7 {} {0.592855013849 0.369949818552 0.457001634387} N4 47 1
14 {} {0.57330162572 0.320568643197 0.368358432099} Si9 48 1
14 {} {0.568065735801 0.366582945544 0.563035030258} Si10 49 1
7 {} {0.603406885237 0.385359239912 0.650324926769} N5 50 1
7 {} {0.608267369086 0.257990269183 0.33103550568} N6 51 1
1 {} {0.643202110952 0.640070767035 0.563325178993} H22 52 1
1 {} {0.681400858939 0.619761734037 0.477804763969} H23 53 1
1 {} {0.617881620411 0.625365754979 0.31086451999} H24 54 1
1 {} {0.551009359111 0.570964235238 0.563803431593} H25 55 1
1 {} {0.529402890818 0.543824268583 0.460237684664} H26 56 1
1 {} {0.536398727727 0.630825815271 0.480640081262} H27 57 1
1 {} {0.59663964608 0.826061126763 0.460729945431} H28 58 1
1 {} {0.599452723323 0.781154952767 0.563070328515} H29 59 1
1 {} {0.56532426443 0.75147753637 0.474923409476} H30 60 1
1 {} {0.648703331198 0.751821952408 0.296970581065} H31 61 1
1 {} {0.692943632302 0.801577168141 0.505678931347} H32 62 1
1 {} {0.649703493134 0.417033759451 0.341977310958} H33 63 1
1 {} {0.677347111498 0.401714994356 0.493539205381} H34 64 1
1 {} {0.53150361833 0.288682841077 0.401196005718} H35 65 1
1 {} {0.565098608992 0.363548118719 0.288742438191} H36 66 1
1 {} {0.530977737673 0.415968306819 0.569612374104} H37 67 1
1 {} {0.550955528509 0.297150191151 0.575075792295} H38 68 1
1 {} {0.609939295934 0.43394173703 0.665255670157} H39 69 1
1 {} {0.630393685049 0.356226710949 0.663426881502} H40 70 1
1 {} {0.632913833154 0.269047973464 0.286797538455} H41 71 1
1 {} {0.617837967691 0.220225931393 0.372264593342} 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}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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