iterations/neb0_image05_iter12.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)

Status: finished
#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 {} {0.356651420763 0.54054925783 0.422741910863} C1 1 1
14 {} {0.337579158267 0.507502425217 0.533747128074} Si1 2 1
14 {} {0.411672186844 0.583138965608 0.418382411386} Si2 3 1
8 {} {0.340889433913 0.56779594442 0.608993771356} O1 4 1
8 {} {0.284669880675 0.48560285606 0.525804096068} O2 5 1
6 {} {0.369269847418 0.431562238937 0.569165899054} C2 6 1
6 {} {0.460614767545 0.525904768714 0.412047797757} C3 7 1
8 {} {0.413504912129 0.627053361373 0.513719201155} O3 8 1
8 {} {0.412133892051 0.633777567082 0.330502497551} O4 9 1
14 {} {0.232303823088 0.491164879239 0.556413192313} Si3 10 1
7 {} {0.212739256048 0.412409499671 0.587882214388} N1 11 1
14 {} {0.176703953125 0.40811695424 0.67974907693} Si4 12 1
14 {} {0.228338566474 0.342413240839 0.523865234651} Si5 13 1
7 {} {0.229535824799 0.354886274815 0.410307546468} N2 14 1
7 {} {0.129184212234 0.456460217939 0.67257364832} N3 15 1
1 {} {0.3562295341 0.500120519008 0.372694678835} H1 16 1
1 {} {0.331707903225 0.577651009902 0.400713982299} H2 17 1
1 {} {0.364653584647 0.59994546498 0.59595454284} H3 18 1
1 {} {0.365938991863 0.390555079264 0.520682430547} H4 19 1
1 {} {0.356597258886 0.41349051552 0.633667653262} H5 20 1
1 {} {0.404987425364 0.442529076004 0.577439793782} H6 21 1
1 {} {0.492643445758 0.55281442305 0.411583446415} H7 22 1
1 {} {0.45932894894 0.494882691926 0.351489387578} H8 23 1
1 {} {0.461506798319 0.491873548738 0.4694433768} H9 24 1
1 {} {0.438739501713 0.656411395206 0.523866202073} H10 25 1
1 {} {0.440568929487 0.642410742975 0.302013497923} H11 26 1
1 {} {0.226597214022 0.536810970822 0.634416223501} H12 27 1
1 {} {0.206851696625 0.517731824109 0.478668884401} H13 28 1
1 {} {0.1638232977 0.336400959972 0.687882010673} H14 29 1
1 {} {0.199754176422 0.432461865779 0.761625770557} H15 30 1
1 {} {0.274251555807 0.320732736894 0.548794046527} H16 31 1
1 {} {0.195204841148 0.289021118766 0.544209493629} H17 32 1
1 {} {0.255989140126 0.378804400721 0.382354005984} H18 33 1
1 {} {0.201052695634 0.365490239753 0.376296259756} H19 34 1
1 {} {0.129008175834 0.504059441297 0.696303880439} H20 35 1
1 {} {0.106519617836 0.450465566931 0.622774516631} H21 36 1
6 {} {0.5852992979 0.342158563818 0.309199361251} C4 37 1
14 {} {0.58064023245 0.375499812667 0.426256953388} Si6 38 1
14 {} {0.56935318031 0.253086037548 0.291243280318} Si7 39 1
8 {} {0.609291685031 0.326581018904 0.494209901217} O5 40 1
8 {} {0.603130168192 0.450725901839 0.431105037752} O6 41 1
6 {} {0.521645246941 0.383555947695 0.463056380281} C5 42 1
6 {} {0.508456116302 0.242425984037 0.267644391929} C6 43 1
8 {} {0.58464340071 0.21442659598 0.385491576884} O7 44 1
8 {} {0.599074185267 0.216045039016 0.211390862098} O8 45 1
14 {} {0.646894762816 0.495501944595 0.459765704958} Si8 46 1
7 {} {0.631361361073 0.576527550563 0.486855410097} N4 47 1
14 {} {0.637971914016 0.604295215334 0.597243307492} Si9 48 1
14 {} {0.607469476015 0.630230724615 0.408057476578} Si10 49 1
7 {} {0.618595396609 0.610993762456 0.298047536612} N5 50 1
7 {} {0.69062785482 0.624049256113 0.633632362293} N6 51 1
1 {} {0.565883198538 0.373886264025 0.263196820752} H22 52 1
1 {} {0.620621512091 0.347257392702 0.289579763941} H23 53 1
1 {} {0.607610658457 0.279457763741 0.476683614332} H24 54 1
1 {} {0.502766773639 0.416204251452 0.418214051927} H25 55 1
1 {} {0.52010078445 0.405697690498 0.530079791682} H26 56 1
1 {} {0.50454648811 0.33500808723 0.46528539402} H27 57 1
1 {} {0.499142675115 0.189312464923 0.263010149704} H28 58 1
1 {} {0.49919123885 0.266562887688 0.204273387936} H29 59 1
1 {} {0.488032477601 0.265288968784 0.320407327297} H30 60 1
1 {} {0.587337357818 0.16607129763 0.383256784313} H31 61 1
1 {} {0.585868009428 0.212023874922 0.152639756453} H32 62 1
1 {} {0.668916190984 0.466788497344 0.54047039143} H33 63 1
1 {} {0.678607615963 0.495161561309 0.383136258024} H34 64 1
1 {} {0.610349858105 0.666322819025 0.603842201406} H35 65 1
1 {} {0.621502216145 0.551300885681 0.658867192125} H36 66 1
1 {} {0.557699575157 0.629466841619 0.415452874214} H37 67 1
1 {} {0.624439199505 0.69912042407 0.425867738371} H38 68 1
1 {} {0.602209951793 0.572539051608 0.268146876631} H39 69 1
1 {} {0.650168439569 0.614544183551 0.273928100365} H40 70 1
1 {} {0.712034929874 0.586850344919 0.651409029703} H41 71 1
1 {} {0.707602663242 0.663155359316 0.606369540146} H42 72 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
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	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
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	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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@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
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@data
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