iterations/neb0_image04_iter49.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_image04
@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 {} {0.21075221405 0.527715691051 0.318375818808} C1 1 1
14 {} {0.264541266478 0.490311251545 0.276750661655} Si1 2 1
14 {} {0.164079367819 0.536150398568 0.237842127938} Si2 3 1
8 {} {0.276833176636 0.521915941081 0.177879660677} O1 4 1
8 {} {0.304271120503 0.511566974836 0.347634739893} O2 5 1
6 {} {0.262549167544 0.397052010833 0.270498570291} C2 6 1
6 {} {0.132461798616 0.456476729171 0.220204125517} C3 7 1
8 {} {0.188341253166 0.562208036926 0.143580863531} O3 8 1
8 {} {0.128755665741 0.596895996346 0.265819205112} O4 9 1
14 {} {0.355843859546 0.540157134967 0.353262395016} Si3 10 1
7 {} {0.390114834446 0.476783244637 0.394380951631} N1 11 1
14 {} {0.443931149625 0.474692215487 0.350267247459} Si4 12 1
14 {} {0.37031162596 0.422644268038 0.477614745428} Si5 13 1
7 {} {0.340978931922 0.460290105751 0.563227531056} N2 14 1
7 {} {0.46292968693 0.556589666655 0.351684614399} N3 15 1
1 {} {0.19912531361 0.499291957176 0.377048457916} H1 16 1
1 {} {0.218782154633 0.578536077595 0.342408378982} H2 17 1
1 {} {0.251616204225 0.543742124538 0.147986307614} H3 18 1
1 {} {0.257233539632 0.373894596278 0.336153977686} H4 19 1
1 {} {0.294220795378 0.378008528605 0.243668753016} H5 20 1
1 {} {0.235775128658 0.38040863908 0.225470119237} H6 21 1
1 {} {0.10596106218 0.462974414761 0.170173127181} H7 22 1
1 {} {0.116801301934 0.439078661592 0.282467063088} H8 23 1
1 {} {0.154620071943 0.416342748187 0.196702102883} H9 24 1
1 {} {0.169675148274 0.585466306597 0.100387945927} H10 25 1
1 {} {0.100219203299 0.584011691296 0.291467114795} H11 26 1
1 {} {0.372328358526 0.56021675324 0.263693095933} H12 27 1
1 {} {0.354815129905 0.598883560312 0.414702500333} H13 28 1
1 {} {0.469135035039 0.424713219722 0.404622698549} H14 29 1
1 {} {0.446221478635 0.454575659916 0.254631323502} H15 30 1
1 {} {0.338852383143 0.373186262638 0.437344754031} H16 31 1
1 {} {0.409971656635 0.388463530992 0.516545821717} H17 32 1
1 {} {0.309478575057 0.476794914325 0.551786978611} H18 33 1
1 {} {0.356918673966 0.491190594488 0.606990520015} H19 34 1
1 {} {0.489102606852 0.567877989849 0.311949659327} H20 35 1
1 {} {0.466565626344 0.578566421857 0.412578358698} H21 36 1
6 {} {0.651131799857 0.639010489406 0.493775477222} C4 37 1
14 {} {0.611487540479 0.575057091286 0.448056736802} Si6 38 1
14 {} {0.647435688172 0.725153384002 0.448397488152} Si7 39 1
8 {} {0.606155430377 0.583454308815 0.339035246883} O5 40 1
8 {} {0.631147174549 0.499919477319 0.470615961053} O6 41 1
6 {} {0.555742398452 0.580792824388 0.501131498659} C5 42 1
6 {} {0.599611142413 0.775391326815 0.493159211249} C6 43 1
8 {} {0.643750377085 0.713864775804 0.338048070029} O7 44 1
8 {} {0.694898025773 0.767516515042 0.464202331024} O8 45 1
14 {} {0.640677338382 0.421713388411 0.44271225889} Si8 46 1
7 {} {0.594962689845 0.369908599781 0.460713789035} N4 47 1
14 {} {0.57546779599 0.32064356457 0.371723307108} Si9 48 1
14 {} {0.570398552728 0.365947278562 0.566934770116} Si10 49 1
7 {} {0.605519475984 0.384844170109 0.653922094512} N5 50 1
7 {} {0.610306154941 0.257870245343 0.334044689211} N6 51 1
1 {} {0.646163822668 0.639978241832 0.566604471156} H22 52 1
1 {} {0.685381856433 0.621022613375 0.481537480957} H23 53 1
1 {} {0.619399708253 0.624150081377 0.314880214649} H24 54 1
1 {} {0.555788821979 0.573028795833 0.574055742006} H25 55 1
1 {} {0.535920523263 0.540616901153 0.470432194944} H26 56 1
1 {} {0.539777760571 0.628910444899 0.486908806511} H27 57 1
1 {} {0.598835931535 0.825986551581 0.463941559707} H28 58 1
1 {} {0.601759928895 0.78107664373 0.56614974178} H29 59 1
1 {} {0.567395983901 0.751516894726 0.478394538919} H30 60 1
1 {} {0.651021276253 0.751374241039 0.299943502294} H31 61 1
1 {} {0.695131648422 0.801749197357 0.509487010743} H32 62 1
1 {} {0.651989183517 0.416807756611 0.345956816054} H33 63 1
1 {} {0.679795138686 0.401144635368 0.497706588541} H34 64 1
1 {} {0.533672517403 0.288660707856 0.404595313454} H35 65 1
1 {} {0.567229448299 0.363431351509 0.292072374851} H36 66 1
1 {} {0.532980368965 0.414851504496 0.574020509378} H37 67 1
1 {} {0.553501089219 0.296335153191 0.578518838032} H38 68 1
1 {} {0.612066796745 0.433869371479 0.668520622446} H39 69 1
1 {} {0.632726767599 0.355976450743 0.667301115386} H40 70 1
1 {} {0.634755724499 0.268565086202 0.289728724583} H41 71 1
1 {} {0.619577350137 0.219488511619 0.374776742083} 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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Name string {{}}
Table string {{}}
Type string atom
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@data
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