# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e5c1a58-8465-4f30-bb41-08ab8a1ddb52/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Rb6Si10O23 / P-62m (189) / materials id 561189](https://mdr.nims.go.jp/datasets/01ce91fe-c11f-466f-b554-893b810f9a5f)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-62m"  number: 189  Hall_symbol: "P -6 -2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.590522229999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.795261120000000,     8.305635890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.255044809999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.253152430000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.253152430000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.763118290000000,  0.763118290000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.236881710000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.236881710000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.746847570000000,  0.746847570000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Si # 7    coordinates: [  0.393323020000000,  0.393323020000000,  0.302190000000000 ]    mass: 28.085500  - symbol: Si # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.195898150000000 ]    mass: 28.085500  - symbol: Si # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.195898150000000 ]    mass: 28.085500  - symbol: Si # 10    coordinates: [  0.606676980000000,  0.000000000000000,  0.302190000000000 ]    mass: 28.085500  - symbol: Si # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.804101850000000 ]    mass: 28.085500  - symbol: Si # 12    coordinates: [  0.606676980000000,  0.000000000000000,  0.697810000000000 ]    mass: 28.085500  - symbol: Si # 13    coordinates: [  0.393323020000000,  0.393323020000000,  0.697810000000000 ]    mass: 28.085500  - symbol: Si # 14    coordinates: [  0.000000000000000,  0.606676980000000,  0.302190000000000 ]    mass: 28.085500  - symbol: Si # 15    coordinates: [  0.000000000000000,  0.606676980000000,  0.697810000000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.804101850000000 ]    mass: 28.085500  - symbol: O  # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.755494780000000,  0.000000000000000,  0.221052190000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.244505220000000,  0.244505220000000,  0.778947810000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.620329970000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.427446160000000,  0.577256490000000,  0.739255800000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.755494780000000,  0.778947810000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.572553840000000,  0.149810340000000,  0.739255800000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.572553840000000,  0.149810340000000,  0.260744200000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.577256490000000,  0.427446160000000,  0.260744200000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.577256490000000,  0.427446160000000,  0.739255800000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.149810340000000,  0.572553840000000,  0.260744200000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.850189660000000,  0.422743510000000,  0.260744200000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.755494780000000,  0.221052190000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.620329970000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.244505220000000,  0.244505220000000,  0.221052190000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.149810340000000,  0.572553840000000,  0.739255800000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.379670030000000,  0.379670030000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.422743510000000,  0.850189660000000,  0.739255800000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.850189660000000,  0.422743510000000,  0.739255800000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.755494780000000,  0.000000000000000,  0.778947810000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.422743510000000,  0.850189660000000,  0.260744200000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.427446160000000,  0.577256490000000,  0.260744200000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.104269608684281,     0.060200086681304,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.120400173237067,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.121138046251260 ] # c*unit_cell:  lattice:  - [     9.590522229999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.795261120000000,     8.305635890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.255044809999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.253152430000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.253152430000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.763118290000000,  0.763118290000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.236881710000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.236881710000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.746847570000000,  0.746847570000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Si # 7    coordinates: [  0.393323020000000,  0.393323020000000,  0.302190000000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.195898150000000 ]    mass: 28.085500    reduced_to: 8  - symbol: Si # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.195898150000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.606676980000000,  0.000000000000000,  0.302190000000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.804101850000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 12    coordinates: [  0.606676980000000,  0.000000000000000,  0.697810000000000 ]    mass: 28.085500    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.393323020000000,  0.393323020000000,  0.697810000000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.000000000000000,  0.606676980000000,  0.302190000000000 ]    mass: 28.085500    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.000000000000000,  0.606676980000000,  0.697810000000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.804101850000000 ]    mass: 28.085500    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.755494780000000,  0.000000000000000,  0.221052190000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.244505220000000,  0.244505220000000,  0.778947810000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.620329970000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.427446160000000,  0.577256490000000,  0.739255800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.755494780000000,  0.778947810000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.572553840000000,  0.149810340000000,  0.739255800000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.572553840000000,  0.149810340000000,  0.260744200000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.577256490000000,  0.427446160000000,  0.260744200000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.577256490000000,  0.427446160000000,  0.739255800000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.149810340000000,  0.572553840000000,  0.260744200000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.850189660000000,  0.422743510000000,  0.260744200000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.755494780000000,  0.221052190000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.620329970000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.244505220000000,  0.244505220000000,  0.221052190000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.149810340000000,  0.572553840000000,  0.739255800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.379670030000000,  0.379670030000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.422743510000000,  0.850189660000000,  0.739255800000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.850189660000000,  0.422743510000000,  0.739255800000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.755494780000000,  0.000000000000000,  0.778947810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.422743510000000,  0.850189660000000,  0.260744200000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.427446160000000,  0.577256490000000,  0.260744200000000 ]    mass: 15.999400    reduced_to: 39supercell:  lattice:  - [     9.590522229999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.795261120000000,     8.305635890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.510089619999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.253152430000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.253152430000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.253152430000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.253152430000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 5    coordinates: [  0.763118290000000,  0.763118290000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.763118290000000,  0.763118290000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.236881710000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.000000000000000,  0.236881710000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.236881710000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.236881710000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.746847570000000,  0.746847570000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.746847570000000,  0.746847570000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Si # 13    coordinates: [  0.393323020000000,  0.393323020000000,  0.151095000000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.393323020000000,  0.393323020000000,  0.651095000000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.097949075000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.597949075000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.097949075000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.597949075000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 19    coordinates: [  0.606676980000000,  0.000000000000000,  0.151095000000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.606676980000000,  0.000000000000000,  0.651095000000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.402050925000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.902050925000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 23    coordinates: [  0.606676980000000,  0.000000000000000,  0.348905000000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 24    coordinates: [  0.606676980000000,  0.000000000000000,  0.848905000000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 25    coordinates: [  0.393323020000000,  0.393323020000000,  0.348905000000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.393323020000000,  0.393323020000000,  0.848905000000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 27    coordinates: [  0.000000000000000,  0.606676980000000,  0.151095000000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 28    coordinates: [  0.000000000000000,  0.606676980000000,  0.651095000000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 29    coordinates: [  0.000000000000000,  0.606676980000000,  0.348905000000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.000000000000000,  0.606676980000000,  0.848905000000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.402050925000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.902050925000000 ]    mass: 28.085500    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.755494780000000,  0.000000000000000,  0.110526095000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.755494780000000,  0.000000000000000,  0.610526095000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.244505220000000,  0.244505220000000,  0.389473905000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.244505220000000,  0.244505220000000,  0.889473905000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.620329970000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.620329970000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.427446160000000,  0.577256490000000,  0.369627900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.427446160000000,  0.577256490000000,  0.869627900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.755494780000000,  0.389473905000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.755494780000000,  0.889473905000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.572553840000000,  0.149810340000000,  0.369627900000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.572553840000000,  0.149810340000000,  0.869627900000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.572553840000000,  0.149810340000000,  0.130372100000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.572553840000000,  0.149810340000000,  0.630372100000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.577256490000000,  0.427446160000000,  0.130372100000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.577256490000000,  0.427446160000000,  0.630372100000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.577256490000000,  0.427446160000000,  0.369627900000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.577256490000000,  0.427446160000000,  0.869627900000000 ]    mass: 15.999400    reduced_to: 51  - 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