iterations/neb0_image09_iter38.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_image09
@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 {} {0.226615034187 0.524832015493 0.344936867629} C1 1 1
14 {} {0.279912097021 0.487610422627 0.303016340929} Si1 2 1
14 {} {0.180308820447 0.533213377222 0.264300233083} Si2 3 1
8 {} {0.293189742638 0.519359614601 0.204771888498} O1 4 1
8 {} {0.317448968354 0.511120940868 0.376962552344} O2 5 1
6 {} {0.27911579452 0.394415190808 0.29698860197} C2 6 1
6 {} {0.148899993985 0.453439613527 0.246533033722} C3 7 1
8 {} {0.204917866533 0.560303241997 0.170731504725} O3 8 1
8 {} {0.14486837599 0.593673877248 0.292124976861} O4 9 1
14 {} {0.369463080063 0.536545014192 0.377261848069} Si3 10 1
7 {} {0.399778690954 0.467327500756 0.415779748144} N1 11 1
14 {} {0.444905232477 0.460555256377 0.345740829742} Si4 12 1
14 {} {0.384445071236 0.417406863081 0.506143786529} Si5 13 1
7 {} {0.356963154463 0.456782650213 0.59193207532} N2 14 1
7 {} {0.434765867764 0.564530529047 0.3081886844} N3 15 1
1 {} {0.215527052411 0.496106328735 0.403630785145} H1 16 1
1 {} {0.235195224788 0.575462799168 0.369085446254} H2 17 1
1 {} {0.268059073024 0.540964536404 0.174448760242} H3 18 1
1 {} {0.273872009915 0.371218041138 0.362578902985} H4 19 1
1 {} {0.310792013162 0.375192369648 0.270339115491} H5 20 1
1 {} {0.252372471178 0.377523124492 0.252237074443} H6 21 1
1 {} {0.122352470787 0.459824714814 0.196565899356} H7 22 1
1 {} {0.133316978391 0.43604379288 0.308897874646} H8 23 1
1 {} {0.171148096194 0.413357386615 0.22316141892} H9 24 1
1 {} {0.186065074491 0.582470231616 0.12709607216} H10 25 1
1 {} {0.1165430141 0.580958650831 0.31832942242} H11 26 1
1 {} {0.384686913144 0.555547620489 0.287162924922} H12 27 1
1 {} {0.372155047385 0.595390029072 0.440763796665} H13 28 1
1 {} {0.483569983017 0.43902009496 0.416053108962} H14 29 1
1 {} {0.457747306347 0.427610460485 0.261094695059} H15 30 1
1 {} {0.353367720918 0.36567461997 0.467683572917} H16 31 1
1 {} {0.42613478021 0.3850959809 0.543102960303} H17 32 1
1 {} {0.325595424994 0.474355127969 0.579797493631} H18 33 1
1 {} {0.373224964797 0.48836976012 0.634503338803} H19 34 1
1 {} {0.481241114129 0.563173043883 0.315979421157} H20 35 1
1 {} {0.41165850159 0.588745932539 0.364241771998} H21 36 1
6 {} {0.64943081829 0.646003683882 0.46753861254} C4 37 1
14 {} {0.612234980186 0.583985692261 0.435712789135} Si6 38 1
14 {} {0.634084176653 0.730409048024 0.420702898053} Si7 39 1
8 {} {0.586433482499 0.589319719575 0.332426138386} O5 40 1
8 {} {0.620484407441 0.502536622266 0.442435408567} O6 41 1
6 {} {0.566240200877 0.590224463708 0.523954666413} C5 42 1
6 {} {0.583669795328 0.777164231119 0.466802183744} C6 43 1
8 {} {0.627335055411 0.717125658191 0.311241820727} O7 44 1
8 {} {0.679946285826 0.775845792789 0.434606227843} O8 45 1
14 {} {0.625267258827 0.423251727793 0.416186491397} Si8 46 1
7 {} {0.578723561489 0.372634562158 0.434132897547} N4 47 1
14 {} {0.559470149596 0.32280061518 0.346025529722} Si9 48 1
14 {} {0.555139262958 0.368144660834 0.542894933343} Si10 49 1
7 {} {0.59102312631 0.387021853597 0.626751301043} N5 50 1
7 {} {0.593946822224 0.260208223882 0.307164145052} N6 51 1
1 {} {0.634385931118 0.643437376469 0.536781739647} H22 52 1
1 {} {0.684751029011 0.633304581175 0.460301700503} H23 53 1
1 {} {0.599004694665 0.624853726335 0.291527839032} H24 54 1
1 {} {0.563070085264 0.595412357873 0.601219003636} H25 55 1
1 {} {0.575090651238 0.522670844064 0.504859856542} H26 56 1
1 {} {0.535294690859 0.616823551186 0.480204104531} H27 57 1
1 {} {0.582689731242 0.827913540694 0.437194408498} H28 58 1
1 {} {0.585421959913 0.783624192657 0.539731237268} H29 59 1
1 {} {0.551174729462 0.753986891328 0.451614461443} H30 60 1
1 {} {0.634126809106 0.754421649123 0.271723368982} H31 61 1
1 {} {0.679186746282 0.80747333843 0.483957210517} H32 62 1
1 {} {0.635545932575 0.418630947535 0.317695146664} H33 63 1
1 {} {0.66432394853 0.402622896104 0.471123572389} H34 64 1
1 {} {0.517447160569 0.290875730212 0.378321672304} H35 65 1
1 {} {0.550835481316 0.366315363708 0.26662471509} H36 66 1
1 {} {0.51908236101 0.418448175868 0.556592172089} H37 67 1
1 {} {0.536822681767 0.298837457692 0.552404689187} H38 68 1
1 {} {0.595802419935 0.435705938524 0.64328171815} H39 69 1
1 {} {0.618192282264 0.358486062218 0.642982352963} H40 70 1
1 {} {0.618483608156 0.271467851426 0.263112820204} H41 71 1
1 {} {0.603292515956 0.222093318381 0.347811400135} 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}}}
@end
@data
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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