# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e5866c4-745c-435a-bcb1-085ce742864b/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 K3Nb3Si2O13 / P-62c (190) / materials id 559346](https://mdr.nims.go.jp/datasets/860567e1-a9b5-4ca4-b6fb-e0ba1ed21211)

## 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-62c"  number: 190  Hall_symbol: "P -6c -2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.178929930000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.589464970000000,     7.949186500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.888448880000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.029757830000000,  0.414164670000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.414164670000000,  0.029757830000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.585835330000000,  0.615593140000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.384406860000000,  0.970242170000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.970242170000000,  0.384406860000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.615593140000000,  0.585835330000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Nb # 7    coordinates: [  0.000000000000000,  0.761440080000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.000000000000000,  0.761440080000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 9    coordinates: [  0.761440080000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.761440080000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 11    coordinates: [  0.238559920000000,  0.238559920000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.238559920000000,  0.238559920000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Si # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.956908430000000 ]    mass: 28.085500  - symbol: Si # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.043091570000000 ]    mass: 28.085500  - symbol: Si # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.456908430000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.543091570000000 ]    mass: 28.085500  - symbol: O  # 17    coordinates: [  0.694021130000000,  0.181410210000000,  0.977934060000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.261340970000000,  0.246789410000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.246789410000000,  0.261340970000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.014551560000000,  0.753210590000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.985448440000000,  0.738659030000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.181410210000000,  0.694021130000000,  0.477934060000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.305978870000000,  0.487389090000000,  0.022065940000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.738659030000000,  0.985448440000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.487389090000000,  0.305978870000000,  0.977934060000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.818589790000000,  0.512610910000000,  0.522065940000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.174601030000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.174601030000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.818589790000000,  0.512610910000000,  0.977934060000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.753210590000000,  0.014551560000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.487389090000000,  0.305978870000000,  0.522065940000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.512610910000000,  0.818589790000000,  0.022065940000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.181410210000000,  0.694021130000000,  0.022065940000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.512610910000000,  0.818589790000000,  0.477934060000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.174601030000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.305978870000000,  0.487389090000000,  0.477934060000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.825398970000000,  0.825398970000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.694021130000000,  0.181410210000000,  0.522065940000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.825398970000000,  0.825398970000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.174601030000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.108945161105506,     0.062899518151288,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.125799036165525,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.126767633943265 ] # c*unit_cell:  lattice:  - [     9.178929930000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.589464970000000,     7.949186500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.888448880000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.029757830000000,  0.414164670000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.414164670000000,  0.029757830000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.585835330000000,  0.615593140000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.384406860000000,  0.970242170000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.970242170000000,  0.384406860000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.615593140000000,  0.585835330000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.000000000000000,  0.761440080000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.000000000000000,  0.761440080000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 9    coordinates: [  0.761440080000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.761440080000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.238559920000000,  0.238559920000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.238559920000000,  0.238559920000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.956908430000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.043091570000000 ]    mass: 28.085500    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.456908430000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.543091570000000 ]    mass: 28.085500    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.694021130000000,  0.181410210000000,  0.977934060000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.261340970000000,  0.246789410000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.246789410000000,  0.261340970000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.014551560000000,  0.753210590000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.985448440000000,  0.738659030000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.181410210000000,  0.694021130000000,  0.477934060000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.305978870000000,  0.487389090000000,  0.022065940000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.738659030000000,  0.985448440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.487389090000000,  0.305978870000000,  0.977934060000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.818589790000000,  0.512610910000000,  0.522065940000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.174601030000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.174601030000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.818589790000000,  0.512610910000000,  0.977934060000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.753210590000000,  0.014551560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.487389090000000,  0.305978870000000,  0.522065940000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.512610910000000,  0.818589790000000,  0.022065940000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.181410210000000,  0.694021130000000,  0.022065940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.512610910000000,  0.818589790000000,  0.477934060000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.174601030000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.305978870000000,  0.487389090000000,  0.477934060000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.825398970000000,  0.825398970000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.694021130000000,  0.181410210000000,  0.522065940000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.825398970000000,  0.825398970000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.174601030000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 42supercell:  lattice:  - [     9.178929930000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.589464970000000,     7.949186500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.776897760000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.029757830000000,  0.414164670000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.029757830000000,  0.414164670000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.414164670000000,  0.029757830000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.414164670000000,  0.029757830000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.585835330000000,  0.615593140000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.585835330000000,  0.615593140000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.384406860000000,  0.970242170000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.384406860000000,  0.970242170000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.970242170000000,  0.384406860000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.970242170000000,  0.384406860000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.615593140000000,  0.585835330000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.615593140000000,  0.585835330000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.761440080000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.000000000000000,  0.761440080000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.761440080000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.000000000000000,  0.761440080000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 17    coordinates: [  0.761440080000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.761440080000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 19    coordinates: [  0.761440080000000,  0.000000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.761440080000000,  0.000000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 21    coordinates: [  0.238559920000000,  0.238559920000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.238559920000000,  0.238559920000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 23    coordinates: [  0.238559920000000,  0.238559920000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 24    coordinates: [  0.238559920000000,  0.238559920000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Si # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.478454215000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.978454215000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.021545785000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.521545785000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.228454215000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.728454215000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.271545785000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.771545785000000 ]    mass: 28.085500    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.694021130000000,  0.181410210000000,  0.488967030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.694021130000000,  0.181410210000000,  0.988967030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.261340970000000,  0.246789410000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.261340970000000,  0.246789410000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.246789410000000,  0.261340970000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.246789410000000,  0.261340970000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.014551560000000,  0.753210590000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.014551560000000,  0.753210590000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.985448440000000,  0.738659030000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.985448440000000,  0.738659030000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.181410210000000,  0.694021130000000,  0.238967030000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.181410210000000,  0.694021130000000,  0.738967030000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.305978870000000,  0.487389090000000,  0.011032970000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.305978870000000,  0.487389090000000,  0.511032970000000 ]    mass: 15.999400    reduced_to: 45  - 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