iterations/neb0_image06_iter2.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_image06
@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 {} {0.215408931638 0.526799732524 0.326556328258} C1 1 1
14 {} {0.269350317288 0.489834345742 0.284706369557} Si1 2 1
14 {} {0.16870306065 0.535324213469 0.245586088963} Si2 3 1
8 {} {0.281973697547 0.52304750522 0.186965921923} O1 4 1
8 {} {0.309294371712 0.510102211417 0.355724428707} O2 5 1
6 {} {0.267374755376 0.396636435076 0.277695942302} C2 6 1
6 {} {0.13717618035 0.455596926943 0.227805374914} C3 7 1
8 {} {0.193206632859 0.561118089217 0.151282677982} O3 8 1
8 {} {0.133357640951 0.596491861751 0.272415847931} O4 9 1
14 {} {0.360794125351 0.539011517334 0.360772832232} Si3 10 1
7 {} {0.395541054471 0.476104968789 0.402406905904} N1 11 1
14 {} {0.449981900408 0.474580614694 0.361567560991} Si4 12 1
14 {} {0.375152751227 0.421920089088 0.485209551577} Si5 13 1
7 {} {0.346040938212 0.459751232155 0.570612837236} N2 14 1
7 {} {0.471943690793 0.554308384052 0.367742728003} N3 15 1
1 {} {0.203790558632 0.498206874674 0.385063378304} H1 16 1
1 {} {0.223223028856 0.577638234179 0.350758561643} H2 17 1
1 {} {0.256391675546 0.543034374818 0.156225017547} H3 18 1
1 {} {0.262219138765 0.37370245741 0.343583725568} H4 19 1
1 {} {0.299100672147 0.377664018718 0.250898492004} H5 20 1
1 {} {0.240598786299 0.379540245082 0.232983419211} H6 21 1
1 {} {0.110654079052 0.461758068357 0.177757022613} H7 22 1
1 {} {0.121643487141 0.437831841823 0.289976374601} H8 23 1
1 {} {0.159584112605 0.415798245155 0.204179235418} H9 24 1
1 {} {0.174729062347 0.584229218666 0.108042068782} H10 25 1
1 {} {0.104980891988 0.584114978973 0.29852358744} H11 26 1
1 {} {0.37719184353 0.559000467831 0.270838520848} H12 27 1
1 {} {0.359662216933 0.597897408095 0.421862662296} H13 28 1
1 {} {0.473998617404 0.422152095308 0.41419115509} H14 29 1
1 {} {0.452088620858 0.457254131794 0.264757330492} H15 30 1
1 {} {0.343668544195 0.372748581594 0.444948314785} H16 31 1
1 {} {0.414621337483 0.387683655293 0.524523911497} H17 32 1
1 {} {0.314417767061 0.476211791453 0.559679706921} H18 33 1
1 {} {0.362064336567 0.49011607891 0.614645158841} H19 34 1
1 {} {0.494818751851 0.569229629166 0.321699453758} H20 35 1
1 {} {0.477766090199 0.576440472071 0.427706625476} H21 36 1
6 {} {0.644787944242 0.639004022935 0.486148278363} C4 37 1
14 {} {0.605296467259 0.575164320667 0.438220378883} Si6 38 1
14 {} {0.642420398044 0.725641043494 0.441281365986} Si7 39 1
8 {} {0.603027988575 0.583441957228 0.328566452719} O5 40 1
8 {} {0.624980531707 0.500406732822 0.462485655524} O6 41 1
6 {} {0.548205800259 0.581305816001 0.487261828048} C5 42 1
6 {} {0.59484525807 0.77609246031 0.485996148964} C6 43 1
8 {} {0.638099851823 0.714908051246 0.330829375722} O7 44 1
8 {} {0.690065657286 0.766997547965 0.456958042852} O8 45 1
14 {} {0.635606525047 0.422544964059 0.434591599846} Si8 46 1
7 {} {0.590272478058 0.370353534718 0.452717800056} N4 47 1
14 {} {0.570716563638 0.321150542853 0.36419974007} Si9 48 1
14 {} {0.565612970061 0.367058498882 0.559221229907} Si10 49 1
7 {} {0.60081441984 0.385810392543 0.646167693831} N5 50 1
7 {} {0.605764619961 0.258460458036 0.326941169995} N6 51 1
1 {} {0.640647957359 0.640544714182 0.559224723435} H22 52 1
1 {} {0.678848430275 0.620180147108 0.473689080649} H23 53 1
1 {} {0.61532898573 0.625805967938 0.306764766584} H24 54 1
1 {} {0.548377662715 0.571335222903 0.559391142585} H25 55 1
1 {} {0.526131336404 0.54436145848 0.455480520802} H26 56 1
1 {} {0.533775271737 0.631283809843 0.476426458611} H27 57 1
1 {} {0.594099128014 0.826530833452 0.456624484521} H28 58 1
1 {} {0.59690984362 0.781616724951 0.558927306169} H29 59 1
1 {} {0.562783274117 0.751924601687 0.470795903926} H30 60 1
1 {} {0.646151349842 0.752283825229 0.292876537961} H31 61 1
1 {} {0.690395481566 0.802048044845 0.501574083409} H32 62 1
1 {} {0.647153730601 0.41748112307 0.337863342752} H33 63 1
1 {} {0.674784889337 0.402161489442 0.489379095656} H34 64 1
1 {} {0.528945378697 0.289120145787 0.397093095883} H35 65 1
1 {} {0.562558693672 0.364005373715 0.284625036858} H36 66 1
1 {} {0.528429613684 0.416449447429 0.565397405703} H37 67 1
1 {} {0.548395589336 0.297657768182 0.570922982491} H38 68 1
1 {} {0.60739724659 0.434401260276 0.661128886282} H39 69 1
1 {} {0.627825608345 0.356699902075 0.659255628409} H40 70 1
1 {} {0.630385434506 0.2695085183 0.282694292052} H41 71 1
1 {} {0.61532180938 0.220681231911 0.368191472694} 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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@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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end