iterations/neb0_image09_iter56.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 {} {0.22596816785 0.524735765873 0.346896743922} C1 1 1
14 {} {0.279438910435 0.487585692262 0.305804302087} Si1 2 1
14 {} {0.181116429662 0.533326267543 0.266785479943} Si2 3 1
8 {} {0.293861886657 0.516524014719 0.206754602441} O1 4 1
8 {} {0.310730907439 0.51576959178 0.389614139522} O2 5 1
6 {} {0.280756454275 0.393654113319 0.300368835896} C2 6 1
6 {} {0.150616208712 0.452989959703 0.248859229027} C3 7 1
8 {} {0.206311441802 0.561234663467 0.174180971343} O3 8 1
8 {} {0.145499530067 0.59380398632 0.296114966532} O4 9 1
14 {} {0.362454472588 0.529169581185 0.377635068157} Si3 10 1
7 {} {0.390697237526 0.455688766111 0.405093796471} N1 11 1
14 {} {0.44079840538 0.467611291222 0.331749038255} Si4 12 1
14 {} {0.38337357423 0.411931059055 0.505214243838} Si5 13 1
7 {} {0.359448567482 0.455245940452 0.589820904002} N2 14 1
7 {} {0.428785632862 0.549009135471 0.260447249945} N3 15 1
1 {} {0.216993091702 0.49573611516 0.406599778541} H1 16 1
1 {} {0.237362603863 0.574035379533 0.370500528964} H2 17 1
1 {} {0.26995035536 0.540916601508 0.175961999863} H3 18 1
1 {} {0.27555693781 0.370654261706 0.36650168135} H4 19 1
1 {} {0.312803114747 0.375024281475 0.273781087094} H5 20 1
1 {} {0.254156288044 0.376070030951 0.25492479388} H6 21 1
1 {} {0.124265989598 0.459337900734 0.19930957585} H7 22 1
1 {} {0.135269187387 0.436278177676 0.311764049916} H8 23 1
1 {} {0.172898249362 0.412751997448 0.226168341251} H9 24 1
1 {} {0.187678805324 0.582609017082 0.130451268101} H10 25 1
1 {} {0.118040631398 0.579324587039 0.322689002457} H11 26 1
1 {} {0.370900881904 0.551174233534 0.277934027086} H12 27 1
1 {} {0.375317559544 0.58915660486 0.441431994926} H13 28 1
1 {} {0.481884332876 0.462577937014 0.385918828346} H14 29 1
1 {} {0.444508891249 0.396031428111 0.250497827431} H15 30 1
1 {} {0.353648772909 0.360570171552 0.483144591511} H16 31 1
1 {} {0.424763273378 0.387438123336 0.542120469172} H17 32 1
1 {} {0.327809232741 0.474344200476 0.586259337623} H18 33 1
1 {} {0.374005648459 0.486130860257 0.635152875985} H19 34 1
1 {} {0.447566008966 0.576228365051 0.303366456799} H20 35 1
1 {} {0.374153160905 0.611852821584 0.291612976358} H21 36 1
6 {} {0.662302355663 0.647893975286 0.465390936011} C4 37 1
14 {} {0.617097324747 0.578839267457 0.443573615326} Si6 38 1
14 {} {0.639763507414 0.731112471157 0.418414170377} Si7 39 1
8 {} {0.579743896415 0.596557963859 0.34974117297} O5 40 1
8 {} {0.634064028643 0.504924520011 0.44251749103} O6 41 1
6 {} {0.58096314905 0.576929529385 0.546880967939} C5 42 1
6 {} {0.585246494744 0.773986877346 0.46271797591} C6 43 1
8 {} {0.62845675044 0.721121655085 0.30869947307} O7 44 1
8 {} {0.678447007243 0.792400151342 0.424985475467} O8 45 1
14 {} {0.627774879696 0.420282868104 0.411447470928} Si8 46 1
7 {} {0.578985041881 0.377989711588 0.434405725845} N4 47 1
14 {} {0.557472247676 0.32546217037 0.343464175221} Si9 48 1
14 {} {0.555181628134 0.367355185209 0.540699401478} Si10 49 1
7 {} {0.591324127329 0.384084656289 0.624324600255} N5 50 1
7 {} {0.591621032093 0.260662403189 0.303977036361} N6 51 1
1 {} {0.654260108266 0.653156249572 0.536343039209} H22 52 1
1 {} {0.698530694005 0.655204518441 0.472551137124} H23 53 1
1 {} {0.590331961021 0.621559422296 0.306827123921} H24 54 1
1 {} {0.590632679927 0.614718917081 0.605504367179} H25 55 1
1 {} {0.583772071872 0.527966128969 0.586014726073} H26 56 1
1 {} {0.543329834546 0.585278563863 0.514806879668} H27 57 1
1 {} {0.582107419789 0.825233612158 0.433526881778} H28 58 1
1 {} {0.584345706202 0.782959091949 0.535792626648} H29 59 1
1 {} {0.552093402434 0.751736183996 0.447206993789} H30 60 1
1 {} {0.631567991572 0.755695392286 0.264454762847} H31 61 1
1 {} {0.679468743891 0.815022427606 0.481097940307} H32 62 1
1 {} {0.633659538363 0.415636005037 0.316737011098} H33 63 1
1 {} {0.664017548466 0.39553502153 0.466308979294} H34 64 1
1 {} {0.515928248031 0.290733687537 0.375946569445} H35 65 1
1 {} {0.548934866052 0.366353491967 0.264892443038} H36 66 1
1 {} {0.518922884048 0.418676174441 0.561234107588} H37 67 1
1 {} {0.535974071753 0.298668013013 0.549779467135} H38 68 1
1 {} {0.594768578109 0.435340425077 0.643548675918} H39 69 1
1 {} {0.619843889967 0.358781321186 0.642535423837} H40 70 1
1 {} {0.616356809327 0.271749448372 0.259061916851} H41 71 1
1 {} {0.600996521514 0.221172773424 0.342966152432} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end