./iterations/neb0_image07_iter16.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#MD System 2.0
@Title neb0_image07
@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 {} {0.218224019651 0.526317056795 0.331137583051} C1 1 1
14 {} {0.272176644188 0.489352224092 0.289389342554} Si1 2 1
14 {} {0.171552041754 0.534802459541 0.250128345244} Si2 3 1
8 {} {0.284753928832 0.522340469457 0.191508199651} O1 4 1
8 {} {0.312151037564 0.50970162581 0.360240431404} O2 5 1
6 {} {0.270223029183 0.396158609706 0.282309172391} C2 6 1
6 {} {0.140018623426 0.455079999065 0.232417194212} C3 7 1
8 {} {0.196055754196 0.560726413775 0.155898810619} O3 8 1
8 {} {0.136207026685 0.59584572886 0.277145769382} O4 9 1
14 {} {0.363639142895 0.538533469762 0.365293156405} Si3 10 1
7 {} {0.398020854479 0.475411264256 0.407271216379} N1 11 1
14 {} {0.451579573713 0.472984102918 0.364380977566} Si4 12 1
14 {} {0.377878687194 0.42140012021 0.490155285397} Si5 13 1
7 {} {0.348831649718 0.459172209099 0.575331944518} N2 14 1
7 {} {0.470723475301 0.554504648722 0.366269736653} N3 15 1
1 {} {0.206643724661 0.497681336388 0.389610835461} H1 16 1
1 {} {0.226108117315 0.577132474399 0.355305502275} H2 17 1
1 {} {0.25925715445 0.542518220312 0.160758078863} H3 18 1
1 {} {0.26506538271 0.373135820085 0.348115624972} H4 19 1
1 {} {0.301936617663 0.377081546023 0.255569172015} H5 20 1
1 {} {0.243447367758 0.379035425961 0.23763108267} H6 21 1
1 {} {0.113502646154 0.461273607369 0.182357469367} H7 22 1
1 {} {0.124476833791 0.437336128345 0.294606852112} H8 23 1
1 {} {0.162424576895 0.415268202483 0.208803618489} H9 24 1
1 {} {0.177540262058 0.583731567887 0.11265143294} H10 25 1
1 {} {0.107818333032 0.583525115046 0.303184658739} H11 26 1
1 {} {0.380002115883 0.558487759765 0.275558411935} H12 27 1
1 {} {0.362539140867 0.597296187742 0.426400610846} H13 28 1
1 {} {0.476852826321 0.422366865387 0.418350155766} H14 29 1
1 {} {0.45494279106 0.456055337185 0.268542852817} H15 30 1
1 {} {0.346554298058 0.372260621265 0.449540447448} H16 31 1
1 {} {0.417481651547 0.387174784564 0.528976717221} H17 32 1
1 {} {0.317258335345 0.475689974217 0.564247393426} H18 33 1
1 {} {0.364853749267 0.489591020563 0.619191669524} H19 34 1
1 {} {0.496822137494 0.568263873186 0.326362682015} H20 35 1
1 {} {0.476264849565 0.57638791568 0.426439210796} H21 36 1
6 {} {0.642336418909 0.639706149122 0.481428546091} C4 37 1
14 {} {0.603488648043 0.576086573106 0.43436521458} Si6 38 1
14 {} {0.639620939771 0.72618360797 0.436657273664} Si7 39 1
8 {} {0.599712836141 0.584117832238 0.324504200882} O5 40 1
8 {} {0.622240180405 0.500917463795 0.457843294393} O6 41 1
6 {} {0.548065632473 0.583096989299 0.486895968346} C5 42 1
6 {} {0.59202038085 0.776622215855 0.48142112106} C6 43 1
8 {} {0.635245480691 0.715365033819 0.326167105838} O7 44 1
8 {} {0.687173758162 0.767581936376 0.452315507315} O8 45 1
14 {} {0.632746412984 0.422980174152 0.430074808131} Si8 46 1
7 {} {0.587456916787 0.370881760795 0.448158952425} N4 47 1
14 {} {0.568016906731 0.321464123003 0.359639711984} Si9 48 1
14 {} {0.562675053117 0.367557003082 0.55439649234} Si10 49 1
7 {} {0.598059622405 0.386309250682 0.641249833344} N5 50 1
7 {} {0.602865750425 0.25882774351 0.322107201524} N6 51 1
1 {} {0.637816632645 0.64101577938 0.554421665291} H22 52 1
1 {} {0.676258144306 0.620897843199 0.469078930639} H23 53 1
1 {} {0.612397953902 0.626209693339 0.302253745215} H24 54 1
1 {} {0.546437507368 0.572423777389 0.558280861036} H25 55 1
1 {} {0.528553836981 0.543565431615 0.455475189246} H26 56 1
1 {} {0.531686387793 0.631236723219 0.472667244247} H27 57 1
1 {} {0.591253837548 0.827046455338 0.451989767703} H28 58 1
1 {} {0.594058426759 0.782159814716 0.554365082925} H29 59 1
1 {} {0.559937809087 0.752510437255 0.466216353922} H30 60 1
1 {} {0.643304403696 0.752775157813 0.288244365241} H31 61 1
1 {} {0.687555847869 0.802600589494 0.496948679946} H32 62 1
1 {} {0.644300513871 0.418062158084 0.333282972384} H33 63 1
1 {} {0.671965867565 0.402787482761 0.484835590655} H34 64 1
1 {} {0.52616647715 0.289731725335 0.392515261958} H35 65 1
1 {} {0.559724106578 0.364517059668 0.280208172529} H36 66 1
1 {} {0.525615720903 0.417003549173 0.561336665358} H37 67 1
1 {} {0.545565124502 0.298087298366 0.566455585945} H38 68 1
1 {} {0.604540134493 0.434893382162 0.656616580708} H39 69 1
1 {} {0.625056031428 0.357211495555 0.654795712926} H40 70 1
1 {} {0.62750817129 0.270062073248 0.278039950086} H41 71 1
1 {} {0.612421581616 0.221182972085 0.363472874351} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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@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 {{}}
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Table string {{}}
Type string atom
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@end
@data
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