iterations/neb0_image03_iter35.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_image03
@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 {} {0.208056951686 0.52826309859 0.31397521009} C1 1 1
14 {} {0.261730489125 0.490776844593 0.272560558399} Si1 2 1
14 {} {0.161448367397 0.536476696016 0.233017179756} Si2 3 1
8 {} {0.27375407676 0.521788920204 0.173212664431} O1 4 1
8 {} {0.302122195056 0.511480529567 0.342334928973} O2 5 1
6 {} {0.259598071542 0.397719645438 0.266154381004} C2 6 1
6 {} {0.129554658102 0.457093595444 0.215382909194} C3 7 1
8 {} {0.185876512004 0.56265331919 0.138861164297} O3 8 1
8 {} {0.12634673625 0.597379779739 0.261667182393} O4 9 1
14 {} {0.353423323154 0.540867817052 0.349307191349} Si3 10 1
7 {} {0.387937906869 0.477689735625 0.39063762128} N1 11 1
14 {} {0.441601494233 0.474984537939 0.346893170449} Si4 12 1
14 {} {0.367682493082 0.423125827572 0.473185916467} Si5 13 1
7 {} {0.338167605914 0.460506223094 0.558578919058} N2 14 1
7 {} {0.461924118298 0.55570572183 0.350588351611} N3 15 1
1 {} {0.196373786492 0.499741824916 0.372403201668} H1 16 1
1 {} {0.216106885896 0.579172848804 0.337553296239} H2 17 1
1 {} {0.248993595054 0.544440351568 0.143169710418} H3 18 1
1 {} {0.254346334369 0.374173719741 0.331455606093} H4 19 1
1 {} {0.291231376875 0.378375037087 0.239485814924} H5 20 1
1 {} {0.232842063768 0.381101565368 0.221178439532} H6 21 1
1 {} {0.103115254251 0.463790620438 0.165236150803} H7 22 1
1 {} {0.113834861351 0.439769775639 0.277649995952} H8 23 1
1 {} {0.151735205611 0.416921909665 0.191980653475} H9 24 1
1 {} {0.167023019973 0.585785934521 0.0963460595926} H10 25 1
1 {} {0.0977320436295 0.584875889284 0.286611546325} H11 26 1
1 {} {0.369875324509 0.560994892991 0.260105068596} H12 27 1
1 {} {0.352086184772 0.599260302836 0.410251314342} H13 28 1
1 {} {0.466344664229 0.42394501579 0.400377801774} H14 29 1
1 {} {0.443998211105 0.456734480699 0.251055788981} H15 30 1
1 {} {0.336345003172 0.374136924924 0.432444197735} H16 31 1
1 {} {0.407216636329 0.388761070712 0.511810495395} H17 32 1
1 {} {0.306693700763 0.4773036115 0.547010619068} H18 33 1
1 {} {0.354018758647 0.491870614984 0.602088100276} H19 34 1
1 {} {0.487180554189 0.569388711837 0.308866854423} H20 35 1
1 {} {0.466817427333 0.578203590516 0.410435839639} H21 36 1
6 {} {0.653035751333 0.63828869009 0.498158682346} C4 37 1
14 {} {0.613706722991 0.574443498584 0.451556933548} Si6 38 1
14 {} {0.650335472465 0.724661468309 0.453144642956} Si7 39 1
8 {} {0.608996875997 0.582837589172 0.34193752925} O5 40 1
8 {} {0.633810860692 0.499794643743 0.474975991814} O6 41 1
6 {} {0.557525165434 0.580188811214 0.50390258629} C5 42 1
6 {} {0.602514017042 0.775009053974 0.498027579999} C6 43 1
8 {} {0.647298832674 0.713082616552 0.342621280006} O7 44 1
8 {} {0.697669859646 0.766557196763 0.469271065505} O8 45 1
14 {} {0.643279063121 0.421524906227 0.447722596114} Si8 46 1
7 {} {0.597904187835 0.36912709791 0.465234611249} N4 47 1
14 {} {0.578357030834 0.31981814584 0.376876081322} Si9 48 1
14 {} {0.57254794827 0.365220328427 0.570582486106} Si10 49 1
7 {} {0.609039306377 0.384718527634 0.658318663314} N5 50 1
7 {} {0.61238673893 0.257251045521 0.337885647247} N6 51 1
1 {} {0.648576422545 0.639324294947 0.571157584381} H22 52 1
1 {} {0.687182575888 0.620224284165 0.485666016003} H23 53 1
1 {} {0.622546441989 0.624103578221 0.318730646467} H24 54 1
1 {} {0.556835281636 0.571523281777 0.576337846487} H25 55 1
1 {} {0.537282882612 0.541133453524 0.471996351683} H26 56 1
1 {} {0.541935569208 0.628979111991 0.49018995202} H27 57 1
1 {} {0.601542886218 0.825434199765 0.468497830143} H28 58 1
1 {} {0.604469428389 0.780671185749 0.571080169937} H29 59 1
1 {} {0.570327493976 0.75100808342 0.483244026038} H30 60 1
1 {} {0.653913626534 0.751085429568 0.304251636626} H31 61 1
1 {} {0.697866122838 0.801300642162 0.513883778815} H32 62 1
1 {} {0.654532404723 0.416401062006 0.35047658405} H33 63 1
1 {} {0.682568134714 0.40115017329 0.502362032908} H34 64 1
1 {} {0.536320286188 0.28863657087 0.409632545797} H35 65 1
1 {} {0.569893080224 0.363005622098 0.297344018941} H36 66 1
1 {} {0.53537066787 0.414347031091 0.579268737178} H37 67 1
1 {} {0.556287553229 0.295297570262 0.583745145164} H38 68 1
1 {} {0.614438452728 0.432841228228 0.672994980409} H39 69 1
1 {} {0.635061366803 0.356002014714 0.671961862131} H40 70 1
1 {} {0.637150863801 0.268336627261 0.293891321725} H41 71 1
1 {} {0.622032688593 0.218712639751 0.379004670507} 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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Atom2 reference AsymmetricAtom
Key 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 {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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