iterations/neb0_image03_iter63.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 {} {0.208260287702 0.528118644317 0.313694508489} C1 1 1
14 {} {0.261782311891 0.490323362582 0.271935776633} Si1 2 1
14 {} {0.16144312383 0.53661719389 0.233135913816} Si2 3 1
8 {} {0.273895052654 0.521087830252 0.172456292987} O1 4 1
8 {} {0.301989608921 0.511876391532 0.342206257566} O2 5 1
6 {} {0.259506302003 0.397250348707 0.266427824959} C2 6 1
6 {} {0.12953656405 0.457246123713 0.215266977439} C3 7 1
8 {} {0.185666426413 0.562895286031 0.138815650155} O3 8 1
8 {} {0.126285309798 0.597563194226 0.261878849315} O4 9 1
14 {} {0.353238623617 0.540813486022 0.348907672128} Si3 10 1
7 {} {0.387789828584 0.477505545268 0.390254644394} N1 11 1
14 {} {0.441467364345 0.475095231001 0.346351272592} Si4 12 1
14 {} {0.36758489537 0.423079230943 0.47294497287} Si5 13 1
7 {} {0.338126548766 0.460481307404 0.558280507086} N2 14 1
7 {} {0.461811999119 0.555831335415 0.34915912515} N3 15 1
1 {} {0.196558914382 0.500062142719 0.372540453441} H1 16 1
1 {} {0.216146738658 0.579045396306 0.337292333324} H2 17 1
1 {} {0.248974791219 0.543721659822 0.143363459668} H3 18 1
1 {} {0.254049287965 0.374004917271 0.331970628653} H4 19 1
1 {} {0.291109695848 0.377891051397 0.239529698001} H5 20 1
1 {} {0.232694337942 0.380818496477 0.221285852339} H6 21 1
1 {} {0.103143097865 0.463972320517 0.165049100044} H7 22 1
1 {} {0.113699808491 0.439993889604 0.277412569419} H8 23 1
1 {} {0.151497974938 0.416829913961 0.191859783089} H9 24 1
1 {} {0.166943141916 0.586048114891 0.0961063266681} H10 25 1
1 {} {0.0977657375779 0.584571506923 0.286673359873} H11 26 1
1 {} {0.370027430721 0.561513785753 0.25971847942} H12 27 1
1 {} {0.351850490483 0.599064532945 0.410796813133} H13 28 1
1 {} {0.466454355105 0.423927611588 0.39948914258} H14 29 1
1 {} {0.443270695858 0.455462233946 0.250484859117} H15 30 1
1 {} {0.336259086261 0.373872091632 0.432517476679} H16 31 1
1 {} {0.40712406005 0.388819091524 0.511925899973} H17 32 1
1 {} {0.306663743279 0.476828477377 0.546578446418} H18 33 1
1 {} {0.353855976408 0.491833121653 0.601837714343} H19 34 1
1 {} {0.487171954458 0.568816239597 0.307599278284} H20 35 1
1 {} {0.465489690115 0.578892726867 0.409205191571} H21 36 1
6 {} {0.653715705026 0.638622346925 0.498343724651} C4 37 1
14 {} {0.614028497516 0.574489964667 0.452608920407} Si6 38 1
14 {} {0.650694830121 0.725162348066 0.453190187103} Si7 39 1
8 {} {0.608686433123 0.583015246456 0.343193296579} O5 40 1
8 {} {0.634142509406 0.49986160007 0.475210819337} O6 41 1
6 {} {0.557620780495 0.579804313012 0.504673841636} C5 42 1
6 {} {0.602612842323 0.775107041981 0.497486182625} C6 43 1
8 {} {0.647252799398 0.713227515676 0.342794599117} O7 44 1
8 {} {0.697854164159 0.767420319068 0.469556974217} O8 45 1
14 {} {0.643485266507 0.421577112185 0.447764971957} Si8 46 1
7 {} {0.597919019224 0.369508590998 0.465254490376} N4 47 1
14 {} {0.57809915571 0.320200179255 0.376701863802} Si9 48 1
14 {} {0.572944804097 0.365255291673 0.571292057368} Si10 49 1
7 {} {0.608754035173 0.384724738012 0.65768566361} N5 50 1
7 {} {0.612345977625 0.257222618203 0.337552763657} N6 51 1
1 {} {0.64929131283 0.639922015062 0.571354381752} H22 52 1
1 {} {0.688003754133 0.620709968729 0.485917129475} H23 53 1
1 {} {0.622297505064 0.623986519501 0.319223836411} H24 54 1
1 {} {0.558088853027 0.572118868419 0.577242185208} H25 55 1
1 {} {0.536906943333 0.540429954462 0.474668991281} H26 56 1
1 {} {0.541917382074 0.628306695907 0.490816712243} H27 57 1
1 {} {0.601601838032 0.825605551117 0.468380387703} H28 58 1
1 {} {0.604848238481 0.780718855343 0.570394699817} H29 59 1
1 {} {0.570468602328 0.750892383325 0.482975444206} H30 60 1
1 {} {0.654104116693 0.751053006775 0.304267212405} H31 61 1
1 {} {0.697920925732 0.801913767021 0.514381652162} H32 62 1
1 {} {0.654638561224 0.416257075615 0.350758403378} H33 63 1
1 {} {0.682605402968 0.400928721818 0.502528006758} H34 64 1
1 {} {0.536328097066 0.289046768635 0.410447372338} H35 65 1
1 {} {0.569901761806 0.363663134592 0.297504923712} H36 66 1
1 {} {0.535153666449 0.413612626797 0.579483510837} H37 67 1
1 {} {0.556415766616 0.295297986746 0.583891970724} H38 68 1
1 {} {0.614186684188 0.43356471368 0.673662385863} H39 69 1
1 {} {0.635256825853 0.355668794851 0.672000616335} H40 70 1
1 {} {0.636791618503 0.268227566936 0.293627193547} H41 71 1
1 {} {0.621658097565 0.21840462497 0.378017594901} 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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@end
@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 {{}}
DisplayLine int 0
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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