iterations/neb0_image03_iter74.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_image03
@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 {} {0.207895238132 0.52820014326 0.314025066999} C1 1 1
14 {} {0.261577843866 0.490919096068 0.272173946333} Si1 2 1
14 {} {0.161095002555 0.536761844794 0.233091864993} Si2 3 1
8 {} {0.274251367332 0.523607000086 0.174033185089} O1 4 1
8 {} {0.301300359302 0.511337332657 0.34271177674} O2 5 1
6 {} {0.259594876234 0.397699890132 0.265488051084} C2 6 1
6 {} {0.129411466959 0.45711143455 0.215224175083} C3 7 1
8 {} {0.185509209103 0.562678584422 0.138836390909} O3 8 1
8 {} {0.125797386103 0.5976696385 0.260369470423} O4 9 1
14 {} {0.353090270059 0.54085132931 0.348530974812} Si3 10 1
7 {} {0.387683028931 0.477321538129 0.389960172311} N1 11 1
14 {} {0.442031969291 0.475700228272 0.347896262214} Si4 12 1
14 {} {0.367387228456 0.422755918609 0.473209334868} Si5 13 1
7 {} {0.338406896533 0.461129966929 0.557950268058} N2 14 1
7 {} {0.463742989075 0.555834484446 0.353677580047} N3 15 1
1 {} {0.196214959756 0.499672531569 0.372497941618} H1 16 1
1 {} {0.215736460767 0.579165884322 0.337855335333} H2 17 1
1 {} {0.248662567111 0.544147834439 0.143381060222} H3 18 1
1 {} {0.254374499209 0.374889592517 0.331303919928} H4 19 1
1 {} {0.291275613788 0.378581275239 0.238794337872} H5 20 1
1 {} {0.232849380943 0.380888910278 0.220828570225} H6 21 1
1 {} {0.102912041865 0.463438507497 0.165073684638} H7 22 1
1 {} {0.113815203058 0.43947086026 0.277469508326} H8 23 1
1 {} {0.151796526749 0.417160703691 0.191710846989} H9 24 1
1 {} {0.166979437029 0.585818469873 0.0956089979759} H10 25 1
1 {} {0.0973171910278 0.585306495612 0.286237132966} H11 26 1
1 {} {0.369635825042 0.560831781537 0.258304070865} H12 27 1
1 {} {0.351908589783 0.599178620985 0.409764758838} H13 28 1
1 {} {0.466498876759 0.42336530104 0.401401240211} H14 29 1
1 {} {0.443891900837 0.457631911602 0.25138638457} H15 30 1
1 {} {0.336098361797 0.374204530123 0.432471140352} H16 31 1
1 {} {0.406848579459 0.389226527998 0.511798150146} H17 32 1
1 {} {0.306506610294 0.477348270359 0.546882643259} H18 33 1
1 {} {0.354231915191 0.491511856435 0.601932107947} H19 34 1
1 {} {0.487241054948 0.570261296528 0.308214479708} H20 35 1
1 {} {0.468718661645 0.578413678516 0.413619998577} H21 36 1
6 {} {0.652893021118 0.638055108098 0.498659209882} C4 37 1
14 {} {0.613256191217 0.573836301913 0.451237502488} Si6 38 1
14 {} {0.650318569764 0.724513946958 0.45363445118} Si7 39 1
8 {} {0.610294736547 0.582346387876 0.341601505387} O5 40 1
8 {} {0.633134939102 0.49897953299 0.474992102956} O6 41 1
6 {} {0.556418500968 0.579755112707 0.501348978343} C5 42 1
6 {} {0.602661856483 0.774779386324 0.498253993736} C6 43 1
8 {} {0.646191897191 0.713635906604 0.343058028967} O7 44 1
8 {} {0.697757327547 0.765968472686 0.469248058969} O8 45 1
14 {} {0.643374709223 0.421200256097 0.447689600307} Si8 46 1
7 {} {0.597842607869 0.368888540317 0.464477990629} N4 47 1
14 {} {0.578433988244 0.320079288996 0.377467751412} Si9 48 1
14 {} {0.573569115216 0.365718620829 0.572912840609} Si10 49 1
7 {} {0.60967834025 0.385416333248 0.660090027599} N5 50 1
7 {} {0.612633442797 0.257486828328 0.339659785953} N6 51 1
1 {} {0.648899140445 0.639524371438 0.571769417148} H22 52 1
1 {} {0.686891021497 0.619270792605 0.486232101702} H23 53 1
1 {} {0.622815980133 0.624315032257 0.319457511721} H24 54 1
1 {} {0.556797209508 0.570509913667 0.573468705687} H25 55 1
1 {} {0.53451846167 0.542238267376 0.470469131305} H26 56 1
1 {} {0.541518931196 0.629499744543 0.48958607963} H27 57 1
1 {} {0.601802772927 0.825215621728 0.468743938858} H28 58 1
1 {} {0.604742136866 0.780329630404 0.571218205159} H29 59 1
1 {} {0.570626496258 0.750556555034 0.483080282797} H30 60 1
1 {} {0.653961400672 0.750827582901 0.3052048384} H31 61 1
1 {} {0.698068572648 0.801253611026 0.514460463051} H32 62 1
1 {} {0.654915940463 0.416102123306 0.350357676436} H33 63 1
1 {} {0.682541466335 0.400624271622 0.501954827411} H34 64 1
1 {} {0.536562066532 0.288046094339 0.409717888291} H35 65 1
1 {} {0.570129942581 0.363043026599 0.296864871737} H36 66 1
1 {} {0.535981742387 0.414440290053 0.577907467645} H37 67 1
1 {} {0.556314137256 0.296037373949 0.583239679164} H38 68 1
1 {} {0.614762766757 0.430519193474 0.672886052134} H39 69 1
1 {} {0.634318973608 0.357116264362 0.671103279872} H40 70 1
1 {} {0.63813489809 0.26824439787 0.293947623988} H41 71 1
1 {} {0.622625214393 0.218835402724 0.380091401824} 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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Atom2 reference AsymmetricAtom
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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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