iterations/neb0_image05_iter59.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_image05
@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 {} {0.214252384283 0.527051467445 0.323501016248} C1 1 1
14 {} {0.268010242777 0.489537382586 0.28256216458} Si1 2 1
14 {} {0.167571478259 0.53522878075 0.243385543717} Si2 3 1
8 {} {0.2805894446 0.520144376778 0.183266757394} O1 4 1
8 {} {0.306821792115 0.511841512468 0.35439896946} O2 5 1
6 {} {0.266087121694 0.396224654973 0.276526230217} C2 6 1
6 {} {0.136134326619 0.455544187501 0.225612653451} C3 7 1
8 {} {0.191587994908 0.562202562347 0.149051079862} O3 8 1
8 {} {0.132013003189 0.595558125808 0.272599502236} O4 9 1
14 {} {0.35849301281 0.539493279444 0.35826284857} Si3 10 1
7 {} {0.391951216815 0.474409423169 0.397631885603} N1 11 1
14 {} {0.444398706408 0.472757463469 0.347867708098} Si4 12 1
14 {} {0.373429563681 0.421322020589 0.482553288717} Si5 13 1
7 {} {0.344652591539 0.459543108293 0.568900327233} N2 14 1
7 {} {0.457093629047 0.556694131553 0.338479811544} N3 15 1
1 {} {0.20284277582 0.49889173067 0.382452517125} H1 16 1
1 {} {0.222518508672 0.577815803982 0.347348958531} H2 17 1
1 {} {0.255699453049 0.542810181862 0.153374938004} H3 18 1
1 {} {0.260611720512 0.372852898978 0.34203454216} H4 19 1
1 {} {0.297700150877 0.376914667044 0.249547772273} H5 20 1
1 {} {0.239306507834 0.379772814882 0.231369405627} H6 21 1
1 {} {0.109635469294 0.46217002888 0.17573758576} H7 22 1
1 {} {0.120462553107 0.438434649789 0.287905207955} H8 23 1
1 {} {0.158010860746 0.415052919639 0.202255839081} H9 24 1
1 {} {0.172738921696 0.584977355137 0.10642746852} H10 25 1
1 {} {0.103773274586 0.58212923707 0.298045387622} H11 26 1
1 {} {0.374548699452 0.559262110156 0.269012768927} H12 27 1
1 {} {0.35857316407 0.59770965482 0.420967729397} H13 28 1
1 {} {0.47299068324 0.43041383398 0.404733968926} H14 29 1
1 {} {0.446760589569 0.444361226397 0.254876393284} H15 30 1
1 {} {0.341828324998 0.371184965575 0.444956403302} H16 31 1
1 {} {0.413292147826 0.38790178217 0.522259655857} H17 32 1
1 {} {0.31294992156 0.47627733944 0.557768953868} H18 33 1
1 {} {0.360214026812 0.490719736068 0.612525078043} H19 34 1
1 {} {0.488023962484 0.565063469151 0.312869775224} H20 35 1
1 {} {0.453559902211 0.5828580591 0.396615166909} H21 36 1
6 {} {0.651963656066 0.640584304732 0.488210153257} C4 37 1
14 {} {0.61129338818 0.576904999728 0.446869606637} Si6 38 1
14 {} {0.645173412703 0.726743961345 0.442418093409} Si7 39 1
8 {} {0.60012614559 0.585752448144 0.340227376372} O5 40 1
8 {} {0.630210431434 0.500853252224 0.465342356941} O6 41 1
6 {} {0.558087870107 0.581398585806 0.508795716241} C5 42 1
6 {} {0.59655114926 0.775947687712 0.487506107681} C6 43 1
8 {} {0.639824143268 0.715274010634 0.332334953099} O7 44 1
8 {} {0.692087620464 0.770585281938 0.456185235885} O8 45 1
14 {} {0.637764041958 0.422310740738 0.437234881905} Si8 46 1
7 {} {0.591640608836 0.370951624578 0.454394415852} N4 47 1
14 {} {0.57158315304 0.321569439104 0.365616060135} Si9 48 1
14 {} {0.567191271397 0.366332507462 0.56180970451} Si10 49 1
7 {} {0.60202031748 0.385710122189 0.6471990576} N5 50 1
7 {} {0.606075325011 0.257871264909 0.327710440032} N6 51 1
1 {} {0.645918092672 0.64203824506 0.560776474421} H22 52 1
1 {} {0.687128807149 0.625936627337 0.47762156442} H23 53 1
1 {} {0.614028083422 0.62394731278 0.311217938443} H24 54 1
1 {} {0.560608758349 0.580456009198 0.582357918182} H25 55 1
1 {} {0.541209870128 0.535907236922 0.485463290174} H26 56 1
1 {} {0.5384690637 0.625265675106 0.489061095623} H27 57 1
1 {} {0.595455859204 0.826571786249 0.458210041534} H28 58 1
1 {} {0.598464554652 0.782006345216 0.560468286999} H29 59 1
1 {} {0.564313029243 0.752017965548 0.472616373863} H30 60 1
1 {} {0.647421080298 0.752000973535 0.292820348313} H31 61 1
1 {} {0.692222606791 0.803873823995 0.503681605223} H32 62 1
1 {} {0.648395451006 0.417277099266 0.340268040723} H33 63 1
1 {} {0.676734954664 0.401229493731 0.491806549696} H34 64 1
1 {} {0.53002859725 0.289296579011 0.399836125757} H35 65 1
1 {} {0.563720237122 0.364300014217 0.286707346468} H36 66 1
1 {} {0.52927980318 0.415123850469 0.56917599645} H37 67 1
1 {} {0.549913412859 0.296916527683 0.572426907055} H38 68 1
1 {} {0.608082077889 0.434560835518 0.663501060995} H39 69 1
1 {} {0.629394912797 0.356348520105 0.661569210298} H40 70 1
1 {} {0.630795799216 0.268987521985 0.283343707342} H41 71 1
1 {} {0.61537206862 0.219323266124 0.367338817162} 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}}}
@end
@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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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