iterations/neb0_image08_iter60.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_image08
@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 {} {0.226707013899 0.524497049814 0.346794613663} C1 1 1
14 {} {0.279365589171 0.486833953215 0.305296620882} Si1 2 1
14 {} {0.181237070918 0.533521876823 0.267056006794} Si2 3 1
8 {} {0.294105922347 0.516027365138 0.205976818239} O1 4 1
8 {} {0.311282929962 0.51557099349 0.386897292159} O2 5 1
6 {} {0.280743637306 0.393356738823 0.300612098871} C2 6 1
6 {} {0.150755116713 0.453348328581 0.248892005375} C3 7 1
8 {} {0.206400976194 0.561559492958 0.174434214308} O3 8 1
8 {} {0.145877018497 0.593741955126 0.297172975601} O4 9 1
14 {} {0.363780344584 0.530594733693 0.378634581671} Si3 10 1
7 {} {0.394451879593 0.458972771789 0.402544719797} N1 11 1
14 {} {0.439142885312 0.463482590139 0.329215355142} Si4 12 1
14 {} {0.384830209372 0.415372828438 0.501761081042} Si5 13 1
7 {} {0.359297483568 0.455654622493 0.590321134734} N2 14 1
7 {} {0.431801509285 0.549241155386 0.281280716573} N3 15 1
1 {} {0.217128841182 0.496011984589 0.406609340942} H1 16 1
1 {} {0.237573195176 0.574157321287 0.37071982511} H2 17 1
1 {} {0.270004516748 0.540522749299 0.176112036691} H3 18 1
1 {} {0.275345224333 0.370202392061 0.366312099624} H4 19 1
1 {} {0.312564393929 0.374502961459 0.273857113495} H5 20 1
1 {} {0.254125507331 0.376376205791 0.255168724095} H6 21 1
1 {} {0.12424233979 0.459837863782 0.199211355525} H7 22 1
1 {} {0.135266594012 0.436862569666 0.311656947018} H8 23 1
1 {} {0.172674753145 0.41270131303 0.226138660415} H9 24 1
1 {} {0.18757780708 0.582562367211 0.130395133625} H10 25 1
1 {} {0.118063747546 0.578683831635 0.322539330602} H11 26 1
1 {} {0.373144887934 0.553097934581 0.284095675763} H12 27 1
1 {} {0.375188108136 0.590154817595 0.441162239245} H13 28 1
1 {} {0.483921841184 0.465893709794 0.387892789958} H14 29 1
1 {} {0.444664919511 0.398342240775 0.258179609957} H15 30 1
1 {} {0.353059272563 0.35969422045 0.482231304861} H16 31 1
1 {} {0.42546445566 0.386687673244 0.544024115471} H17 32 1
1 {} {0.327669850371 0.474229180531 0.585031676272} H18 33 1
1 {} {0.374105478382 0.486428972593 0.63552341772} H19 34 1
1 {} {0.456942984358 0.578801755201 0.312023289551} H20 35 1
1 {} {0.394134410811 0.599961584757 0.293757400088} H21 36 1
6 {} {0.659601561065 0.644507769904 0.465879081896} C4 37 1
14 {} {0.61356188946 0.579227837833 0.440221634204} Si6 38 1
14 {} {0.639310575236 0.730503547172 0.418735083408} Si7 39 1
8 {} {0.580173573762 0.595090062334 0.352699658889} O5 40 1
8 {} {0.634195136655 0.503808523669 0.44286941649} O6 41 1
6 {} {0.573962554621 0.576245951057 0.540531316926} C5 42 1
6 {} {0.584688105835 0.774779894126 0.462482258558} C6 43 1
8 {} {0.6292233368 0.720352161884 0.309039455964} O7 44 1
8 {} {0.680041007568 0.792045099261 0.424529094885} O8 45 1
14 {} {0.627177657893 0.423962052217 0.413458711943} Si8 46 1
7 {} {0.578299205585 0.376854334445 0.432904200626} N4 47 1
14 {} {0.557236410264 0.324598269057 0.343233202514} Si9 48 1
14 {} {0.554371917205 0.367404674077 0.539536346288} Si10 49 1
7 {} {0.590496633895 0.385382179424 0.625143504557} N5 50 1
7 {} {0.591316288212 0.261262903115 0.304335347525} N6 51 1
1 {} {0.653155127202 0.652923796437 0.537361336264} H22 52 1
1 {} {0.699202384609 0.654407908112 0.472573368761} H23 53 1
1 {} {0.590651489517 0.62177608842 0.302061179606} H24 54 1
1 {} {0.589642641566 0.616092816381 0.599577025701} H25 55 1
1 {} {0.565519860002 0.525062572202 0.574569755195} H26 56 1
1 {} {0.539635774887 0.589550626583 0.510169351435} H27 57 1
1 {} {0.581924880008 0.826018949768 0.433132181864} H28 58 1
1 {} {0.584473988131 0.783343444636 0.535479437518} H29 59 1
1 {} {0.551789572273 0.751976552336 0.446713036343} H30 60 1
1 {} {0.631685324781 0.755923551919 0.26401266189} H31 61 1
1 {} {0.679513685709 0.815934398859 0.483358995048} H32 62 1
1 {} {0.633768897425 0.415057401601 0.315698021671} H33 63 1
1 {} {0.664411122654 0.394669818884 0.467107499032} H34 64 1
1 {} {0.515531272154 0.290845709727 0.376076577033} H35 65 1
1 {} {0.548629971058 0.366531802976 0.264482830562} H36 66 1
1 {} {0.517803472438 0.418141538811 0.557465743051} H37 67 1
1 {} {0.535562021619 0.298557592117 0.549392083989} H38 68 1
1 {} {0.594190561876 0.43476470564 0.64257065228} H39 69 1
1 {} {0.618620803407 0.359230000475 0.641469267904} H40 70 1
1 {} {0.615498547215 0.271863833555 0.25882146448} H41 71 1
1 {} {0.600167936455 0.221114457773 0.342584846532} 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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Atom1 reference AsymmetricAtom
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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Color string {{#65d9f0}}
Criteria string {{}}
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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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