iterations/neb0_image07_iter70.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 {} {0.22135148357 0.525755343959 0.336771796248} C1 1 1
14 {} {0.274049381106 0.487898768018 0.294640310483} Si1 2 1
14 {} {0.175098337711 0.534653451087 0.256819283344} Si2 3 1
8 {} {0.28791943841 0.518276324713 0.196064078751} O1 4 1
8 {} {0.309539910079 0.513190747885 0.371334821411} O2 5 1
6 {} {0.274296781797 0.394930859577 0.289948833882} C2 6 1
6 {} {0.144174769392 0.454537349616 0.238756208088} C3 7 1
8 {} {0.199722121786 0.562033684236 0.163199787374} O3 8 1
8 {} {0.139405106283 0.594670309312 0.285903734114} O4 9 1
14 {} {0.361989810351 0.535644465681 0.370424638235} Si3 10 1
7 {} {0.393811389766 0.466616758755 0.403667835252} N1 11 1
14 {} {0.444020908039 0.468633776955 0.343404773672} Si4 12 1
14 {} {0.379688742472 0.417496857885 0.495180001052} Si5 13 1
7 {} {0.352625583018 0.458279155712 0.580956853447} N2 14 1
7 {} {0.448273655215 0.552802317183 0.317489060209} N3 15 1
1 {} {0.210665592816 0.497280004205 0.395912097038} H1 16 1
1 {} {0.23073515979 0.576085640877 0.360631138617} H2 17 1
1 {} {0.263563821582 0.54158003472 0.165954571239} H3 18 1
1 {} {0.269032025432 0.371864043977 0.355588418118} H4 19 1
1 {} {0.306072797776 0.376065658343 0.263335498268} H5 20 1
1 {} {0.247763856671 0.377708877988 0.244911794928} H6 21 1
1 {} {0.117626077381 0.460662127705 0.188725729731} H7 22 1
1 {} {0.128661468338 0.437458827549 0.301433851268} H8 23 1
1 {} {0.166489493025 0.414314760421 0.215762874204} H9 24 1
1 {} {0.180979729124 0.583790711863 0.119566580349} H10 25 1
1 {} {0.111449617812 0.580728538122 0.311841558667} H11 26 1
1 {} {0.375230610029 0.55603933962 0.278898596423} H12 27 1
1 {} {0.367939701126 0.593464488611 0.431894690803} H13 28 1
1 {} {0.480845799855 0.446647786347 0.401393852118} H14 29 1
1 {} {0.447142169339 0.42617047657 0.261171639876} H15 30 1
1 {} {0.348470431713 0.365545011938 0.46399483497} H16 31 1
1 {} {0.42059426658 0.38745161945 0.533677469091} H17 32 1
1 {} {0.320761861668 0.474583248281 0.571751911883} H18 33 1
1 {} {0.368823960095 0.488045433075 0.625378992605} H19 34 1
1 {} {0.479437777406 0.572506503273 0.317071600069} H20 35 1
1 {} {0.428641923956 0.587179231221 0.34551609315} H21 36 1
6 {} {0.65290347871 0.645833533238 0.475753305533} C4 37 1
14 {} {0.611817831038 0.578203074012 0.442106719842} Si6 38 1
14 {} {0.639893348414 0.730269639653 0.428411934474} Si7 39 1
8 {} {0.589516365227 0.589130645535 0.340881929977} O5 40 1
8 {} {0.630294550332 0.500927848625 0.451286363716} O6 41 1
6 {} {0.563736822198 0.581905975354 0.521796956668} C5 42 1
6 {} {0.589655177642 0.775371721134 0.474270448947} C6 43 1
8 {} {0.633148269739 0.717155268941 0.319546530213} O7 44 1
8 {} {0.683935415585 0.779027226854 0.439832912916} O8 45 1
14 {} {0.631687519283 0.422060009366 0.424543058362} Si8 46 1
7 {} {0.583760823464 0.373402496649 0.44068132461} N4 47 1
14 {} {0.564164667828 0.323485635502 0.354251857547} Si9 48 1
14 {} {0.559768844165 0.367979159987 0.549365640671} Si10 49 1
7 {} {0.59578728566 0.38615645269 0.635259844446} N5 50 1
7 {} {0.597908304611 0.259798655135 0.314438965956} N6 51 1
1 {} {0.646605641065 0.646872409413 0.548246387327} H22 52 1
1 {} {0.688614912922 0.636573825173 0.470227636559} H23 53 1
1 {} {0.602427575715 0.624199547455 0.303554109567} H24 54 1
1 {} {0.571677778037 0.595554392538 0.589018469194} H25 55 1
1 {} {0.551909955072 0.529233992526 0.524033293638} H26 56 1
1 {} {0.536875194359 0.611542132371 0.49556870111} H27 57 1
1 {} {0.588150725707 0.825748232777 0.444578794633} H28 58 1
1 {} {0.590559108064 0.782531219498 0.546943857375} H29 59 1
1 {} {0.557474071087 0.751827821987 0.458737307059} H30 60 1
1 {} {0.638556671295 0.753856201487 0.278669324959} H31 61 1
1 {} {0.684569123427 0.808840427435 0.490885597981} H32 62 1
1 {} {0.640443764316 0.41668185475 0.326269490061} H33 63 1
1 {} {0.669595257965 0.397899177865 0.477819586349} H34 64 1
1 {} {0.522280693656 0.290545278341 0.386216228874} H35 65 1
1 {} {0.555417326644 0.365693567307 0.273472691273} H36 66 1
1 {} {0.522804646879 0.416620817767 0.559974600293} H37 67 1
1 {} {0.542117530214 0.297990969636 0.559476223932} H38 68 1
1 {} {0.600384384799 0.434323440996 0.65164542581} H39 69 1
1 {} {0.622662768895 0.358319435887 0.64934582729} H40 70 1
1 {} {0.622627738588 0.270618696651 0.269646274449} H41 71 1
1 {} {0.607048708926 0.220529527953 0.354074518878} 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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