iterations/neb0_image03_iter52.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 {} {0.207965036418 0.528200294697 0.313920057405} C1 1 1
14 {} {0.261792625122 0.490853827852 0.27231772944} Si1 2 1
14 {} {0.161291136016 0.536613415232 0.233136398436} Si2 3 1
8 {} {0.273979709132 0.522590204153 0.173373894313} O1 4 1
8 {} {0.301804287126 0.511551569651 0.342589458203} O2 5 1
6 {} {0.259584084634 0.397665744017 0.26589178697} C2 6 1
6 {} {0.129526523746 0.457111171472 0.215327165184} C3 7 1
8 {} {0.185671631183 0.562653291612 0.138828315056} O3 8 1
8 {} {0.126081084421 0.597634244627 0.261090231077} O4 9 1
14 {} {0.353301193249 0.540686715167 0.34883147789} Si3 10 1
7 {} {0.387871402008 0.477636216894 0.390260403233} N1 11 1
14 {} {0.441868443353 0.475417664119 0.347598527165} Si4 12 1
14 {} {0.367584127819 0.42323982103 0.472962943259} Si5 13 1
7 {} {0.338200785166 0.460716995872 0.558422980433} N2 14 1
7 {} {0.462701700627 0.555822845116 0.35189195595} N3 15 1
1 {} {0.196290211892 0.499785134182 0.372526384046} H1 16 1
1 {} {0.215883579616 0.579104393978 0.337766476976} H2 17 1
1 {} {0.248872084747 0.544305365074 0.143438727575} H3 18 1
1 {} {0.254324048215 0.374454275804 0.331509437268} H4 19 1
1 {} {0.291266362091 0.378573480572 0.239077295694} H5 20 1
1 {} {0.232817374162 0.381016822194 0.220925238595} H6 21 1
1 {} {0.103066175437 0.463596739475 0.165221275596} H7 22 1
1 {} {0.113842663261 0.439642962351 0.277510255425} H8 23 1
1 {} {0.151717628051 0.416984512593 0.191837006216} H9 24 1
1 {} {0.167001455309 0.585795957981 0.0959959352753} H10 25 1
1 {} {0.0975911927503 0.585029952266 0.286398926287} H11 26 1
1 {} {0.3697811442 0.560901908845 0.259404739245} H12 27 1
1 {} {0.351986814574 0.599269925504 0.410091866567} H13 28 1
1 {} {0.466316363945 0.42382155374 0.400605498738} H14 29 1
1 {} {0.443974478667 0.457118893081 0.251319645275} H15 30 1
1 {} {0.336157513326 0.374044459307 0.432428417754} H16 31 1
1 {} {0.407100474003 0.388869505225 0.511928002656} H17 32 1
1 {} {0.306662125376 0.477323993628 0.546941462784} H18 33 1
1 {} {0.354118941069 0.491766852598 0.602092679039} H19 34 1
1 {} {0.487145313054 0.569636828049 0.30857829193} H20 35 1
1 {} {0.467625092195 0.578190156907 0.412018275199} H21 36 1
6 {} {0.653039968108 0.638138330433 0.498365417551} C4 37 1
14 {} {0.6134933998 0.574296049439 0.451442343313} Si6 38 1
14 {} {0.650302343638 0.724557560535 0.453308411928} Si7 39 1
8 {} {0.60955046971 0.582610661428 0.342054185082} O5 40 1
8 {} {0.633506664795 0.499505116179 0.475016366453} O6 41 1
6 {} {0.557007668128 0.579955780144 0.502574290745} C5 42 1
6 {} {0.602533708075 0.774901618634 0.498059509718} C6 43 1
8 {} {0.646784916816 0.713271360276 0.342949270406} O7 44 1
8 {} {0.697805829931 0.766384763933 0.469371479371} O8 45 1
14 {} {0.643344966931 0.421392173095 0.447511084462} Si8 46 1
7 {} {0.597936810253 0.369109370286 0.465135098712} N4 47 1
14 {} {0.578397083054 0.319867746854 0.376762645744} Si9 48 1
14 {} {0.572656016097 0.365244129154 0.570693561028} Si10 49 1
7 {} {0.609249362044 0.384897305816 0.658884170068} N5 50 1
7 {} {0.612611013963 0.257319405377 0.338392441399} N6 51 1
1 {} {0.648614016791 0.639352750626 0.571370382739} H22 52 1
1 {} {0.687168211214 0.619819098887 0.485884207941} H23 53 1
1 {} {0.622661316803 0.624136949543 0.319022143588} H24 54 1
1 {} {0.556852555448 0.571111875427 0.574971591346} H25 55 1
1 {} {0.535990304887 0.5415699471 0.471069056456} H26 56 1
1 {} {0.5417870113 0.629182740854 0.489881865726} H27 57 1
1 {} {0.601660049449 0.825389900991 0.468724810625} H28 58 1
1 {} {0.604610105515 0.780525001802 0.571049246913} H29 59 1
1 {} {0.570398019332 0.750792907394 0.483226761996} H30 60 1
1 {} {0.653933297396 0.75097011554 0.304689626381} H31 61 1
1 {} {0.697967370184 0.801226912993 0.514108910783} H32 62 1
1 {} {0.654665742921 0.416258415013 0.350509812931} H33 63 1
1 {} {0.682560343232 0.400983781277 0.502240314946} H34 64 1
1 {} {0.536426126625 0.288376929337 0.409828702251} H35 65 1
1 {} {0.570039787635 0.362986999836 0.297349061427} H36 66 1
1 {} {0.535612994773 0.414418602202 0.5788753308} H37 67 1
1 {} {0.556256169212 0.295663059969 0.583685931752} H38 68 1
1 {} {0.614531009132 0.432763042437 0.673237374881} H39 69 1
1 {} {0.63509766659 0.355753591624 0.671799989406} H40 70 1
1 {} {0.637491288212 0.268243278544 0.294191325517} H41 71 1
1 {} {0.622369520548 0.218697814831 0.379512180807} 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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Atom2 reference AsymmetricAtom
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@end
@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
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@data
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