iterations/neb0_image06_iter10.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_image06
@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 {} {0.215533310908 0.526807084664 0.326738106563} C1 1 1
14 {} {0.269472754676 0.489821848128 0.284993816895} Si1 2 1
14 {} {0.168843472127 0.535238669668 0.245718992268} Si2 3 1
8 {} {0.282054851387 0.522845169942 0.187148103124} O1 4 1
8 {} {0.309508629098 0.510179895469 0.35585826559} O2 5 1
6 {} {0.267526087965 0.39664988206 0.27794347135} C2 6 1
6 {} {0.137292480784 0.455550643236 0.228016150336} C3 7 1
8 {} {0.193371141001 0.561189325643 0.151556784126} O3 8 1
8 {} {0.133515275506 0.596295232951 0.272734833384} O4 9 1
14 {} {0.360983197844 0.539013928502 0.361046781501} Si3 10 1
7 {} {0.395582429626 0.476066712258 0.402767585291} N1 11 1
14 {} {0.449279793785 0.473912269113 0.36066845148} Si4 12 1
14 {} {0.37524025631 0.421997059689 0.485711249314} Si5 13 1
7 {} {0.346139312787 0.459691784045 0.570893255786} N2 14 1
7 {} {0.469899113882 0.554546114946 0.364662952355} N3 15 1
1 {} {0.203941645619 0.49818418076 0.3852078785} H1 16 1
1 {} {0.223400744045 0.577622273343 0.350917867482} H2 17 1
1 {} {0.256546966039 0.543024971454 0.156376753994} H3 18 1
1 {} {0.262363232596 0.373633585612 0.343750311462} H4 19 1
1 {} {0.2992343638 0.377574406603 0.251200059812} H5 20 1
1 {} {0.240744159718 0.379529921954 0.233274779584} H6 21 1
1 {} {0.110781172 0.46177584163 0.177960489448} H7 22 1
1 {} {0.121768003683 0.437826980762 0.290230332888} H8 23 1
1 {} {0.159715668862 0.415764004029 0.204414809634} H9 24 1
1 {} {0.174848189655 0.584212899979 0.10830456947} H10 25 1
1 {} {0.105107068691 0.584036028331 0.298808909705} H11 26 1
1 {} {0.377304194203 0.558993315002 0.271233436924} H12 27 1
1 {} {0.359814396453 0.597811873143 0.422032883918} H13 28 1
1 {} {0.474146497653 0.422537264502 0.41418822052} H14 29 1
1 {} {0.452268818974 0.456977693712 0.264787241423} H15 30 1
1 {} {0.343845382611 0.372768552119 0.4451720276} H16 31 1
1 {} {0.414772959658 0.38765649386 0.524653304865} H17 32 1
1 {} {0.314581193227 0.476180965393 0.559894195248} H18 33 1
1 {} {0.362145461833 0.490076121943 0.614780596153} H19 34 1
1 {} {0.494573383381 0.569018064671 0.322311993274} H20 35 1
1 {} {0.475773669072 0.576573529539 0.424488144898} H21 36 1
6 {} {0.64475865115 0.639062672867 0.485830550444} C4 37 1
14 {} {0.605621395834 0.575339852464 0.438510767774} Si6 38 1
14 {} {0.642320121108 0.725644400105 0.441039479605} Si7 39 1
8 {} {0.602626327022 0.583513351628 0.328479305805} O5 40 1
8 {} {0.6249155247 0.500469460838 0.462249524261} O6 41 1
6 {} {0.549573188486 0.581981212523 0.489380361539} C5 42 1
6 {} {0.594717306015 0.776148873191 0.485762799143} C6 43 1
8 {} {0.638068083622 0.714851172405 0.330501887403} O7 44 1
8 {} {0.68983649641 0.767058062214 0.456761703316} O8 45 1
14 {} {0.635431621196 0.422525762409 0.434402794972} Si8 46 1
7 {} {0.590189910829 0.370409223136 0.452659658107} N4 47 1
14 {} {0.570712214618 0.320944529423 0.364032973555} Si9 48 1
14 {} {0.565269910916 0.367116725447 0.55857469963} Si10 49 1
7 {} {0.600631902887 0.385781528733 0.645574859979} N5 50 1
7 {} {0.605613941844 0.258390044284 0.326573007447} N6 51 1
1 {} {0.640513996261 0.640552610791 0.558893937546} H22 52 1
1 {} {0.6787779159 0.620328158063 0.473452185657} H23 53 1
1 {} {0.615173286585 0.625810278196 0.306555369519} H24 54 1
1 {} {0.548652016983 0.571639868909 0.560923115534} H25 55 1
1 {} {0.52886991744 0.543840905543 0.457783753659} H26 56 1
1 {} {0.534047108449 0.630973519452 0.476653416017} H27 57 1
1 {} {0.59394018736 0.826575207617 0.456360741735} H28 58 1
1 {} {0.596759435958 0.781657597926 0.558725612818} H29 59 1
1 {} {0.562633092688 0.752005773491 0.470593675133} H30 60 1
1 {} {0.646022223998 0.752313779956 0.292597036517} H31 61 1
1 {} {0.690253688486 0.802083192317 0.501323317905} H32 62 1
1 {} {0.647009746861 0.417552308753 0.337594439205} H33 63 1
1 {} {0.674661015911 0.402273330598 0.489206754831} H34 64 1
1 {} {0.528847607961 0.289240975603 0.396889020474} H35 65 1
1 {} {0.562418071113 0.364056729987 0.284503810791} H36 66 1
1 {} {0.528269565515 0.416511494768 0.565562633028} H37 67 1
1 {} {0.548266728644 0.297574245158 0.570858568028} H38 68 1
1 {} {0.607260634263 0.434527127508 0.66103635401} H39 69 1
1 {} {0.627816156523 0.356647513993 0.659220379634} H40 70 1
1 {} {0.630175912759 0.269561703168 0.282471232884} H41 71 1
1 {} {0.615103682627 0.22075517983 0.367820774404} 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
Order 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
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@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