# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81ce4552-486e-4411-a381-de06326d6df7/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 K2YZr(PO4)3 / P2_13 (198) / materials id 532727](https://mdr.nims.go.jp/datasets/5010dbdb-d9eb-46f4-ac0e-e5e216e4b538)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.367125450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.367125450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.367125450000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.067102480000000,  0.067102480000000,  0.067102480000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.197018790000000,  0.697018790000000,  0.802981210000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.302981210000000,  0.302981210000000,  0.302981210000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.432897520000000,  0.932897520000000,  0.567102480000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.567102480000000,  0.432897520000000,  0.932897520000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.697018790000000,  0.802981210000000,  0.197018790000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.802981210000000,  0.197018790000000,  0.697018790000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.932897520000000,  0.567102480000000,  0.432897520000000 ]    mass: 39.098300  - symbol: O  # 9    coordinates: [  0.993761750000000,  0.583382370000000,  0.147116550000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.025194730000000,  0.789467840000000,  0.266233420000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.043768270000000,  0.937260470000000,  0.799087660000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.062739530000000,  0.299087660000000,  0.456231730000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.075413580000000,  0.170363060000000,  0.734635280000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.083382370000000,  0.352883450000000,  0.006238250000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.147116550000000,  0.993761750000000,  0.583382370000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.170363060000000,  0.734635280000000,  0.075413580000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.210532160000000,  0.766233420000000,  0.474805270000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.200912340000000,  0.543768270000000,  0.562739530000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.234635280000000,  0.424586420000000,  0.829636940000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.233766580000000,  0.974805270000000,  0.289467840000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.266233420000000,  0.025194730000000,  0.789467840000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.265364720000000,  0.575413580000000,  0.329636940000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.299087660000000,  0.456231730000000,  0.062739530000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.289467840000000,  0.233766580000000,  0.974805270000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.329636940000000,  0.265364720000000,  0.575413580000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.352883450000000,  0.006238250000000,  0.083382370000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.416617630000000,  0.647116550000000,  0.506238250000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.424586420000000,  0.829636940000000,  0.234635280000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.437260470000000,  0.700912340000000,  0.956231730000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.456231730000000,  0.062739530000000,  0.299087660000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.474805270000000,  0.210532160000000,  0.766233420000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.506238250000000,  0.416617630000000,  0.647116550000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.493761750000000,  0.916617630000000,  0.852883450000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.525194730000000,  0.710532160000000,  0.733766580000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.543768270000000,  0.562739530000000,  0.200912340000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.562739530000000,  0.200912340000000,  0.543768270000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.575413580000000,  0.329636940000000,  0.265364720000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.583382370000000,  0.147116550000000,  0.993761750000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.647116550000000,  0.506238250000000,  0.416617630000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.670363060000000,  0.765364720000000,  0.924586420000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.710532160000000,  0.733766580000000,  0.525194730000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.700912340000000,  0.956231730000000,  0.437260470000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.734635280000000,  0.075413580000000,  0.170363060000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.733766580000000,  0.525194730000000,  0.710532160000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.766233420000000,  0.474805270000000,  0.210532160000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.765364720000000,  0.924586420000000,  0.670363060000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.799087660000000,  0.043768270000000,  0.937260470000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.789467840000000,  0.266233420000000,  0.025194730000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.829636940000000,  0.234635280000000,  0.424586420000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.852883450000000,  0.493761750000000,  0.916617630000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.916617630000000,  0.852883450000000,  0.493761750000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.924586420000000,  0.670363060000000,  0.765364720000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.937260470000000,  0.799087660000000,  0.043768270000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.956231730000000,  0.437260470000000,  0.700912340000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.974805270000000,  0.289467840000000,  0.233766580000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.006238250000000,  0.083382370000000,  0.352883450000000 ]    mass: 15.999400  - symbol: P  # 57    coordinates: [  0.033262570000000,  0.726901120000000,  0.130198650000000 ]    mass: 30.973762  - symbol: P  # 58    coordinates: [  0.130198650000000,  0.033262570000000,  0.726901120000000 ]    mass: 30.973762  - symbol: P  # 59    coordinates: [  0.226901120000000,  0.369801350000000,  0.966737430000000 ]    mass: 30.973762  - symbol: P  # 60    coordinates: [  0.273098880000000,  0.630198650000000,  0.466737430000000 ]    mass: 30.973762  - symbol: P  # 61    coordinates: [  0.369801350000000,  0.966737430000000,  0.226901120000000 ]    mass: 30.973762  - symbol: P  # 62    coordinates: [  0.466737430000000,  0.273098880000000,  0.630198650000000 ]    mass: 30.973762  - symbol: P  # 63    coordinates: [  0.533262570000000,  0.773098880000000,  0.869801350000000 ]    mass: 30.973762  - symbol: P  # 64    coordinates: [  0.630198650000000,  0.466737430000000,  0.273098880000000 ]    mass: 30.973762  - symbol: P  # 65    coordinates: [  0.726901120000000,  0.130198650000000,  0.033262570000000 ]    mass: 30.973762  - symbol: P  # 66    coordinates: [  0.773098880000000,  0.869801350000000,  0.533262570000000 ]    mass: 30.973762  - symbol: P  # 67    coordinates: [  0.869801350000000,  0.533262570000000,  0.773098880000000 ]    mass: 30.973762  - symbol: P  # 68    coordinates: [  0.966737430000000,  0.226901120000000,  0.369801350000000 ]    mass: 30.973762  - symbol: Y  # 69    coordinates: [  0.146066090000000,  0.353933910000000,  0.646066090000000 ]    mass: 88.905850  - symbol: Y  # 70    coordinates: [  0.353933910000000,  0.646066090000000,  0.146066090000000 ]    mass: 88.905850  - symbol: Y  # 71    coordinates: [  0.646066090000000,  0.146066090000000,  0.353933910000000 ]    mass: 88.905850  - symbol: Y  # 72    coordinates: [  0.853933910000000,  0.853933910000000,  0.853933910000000 ]    mass: 88.905850  - symbol: Zr # 73    coordinates: [  0.088033750000000,  0.911966250000000,  0.411966250000000 ]    mass: 91.224000  - symbol: Zr # 74    coordinates: [  0.411966250000000,  0.088033750000000,  0.911966250000000 ]    mass: 91.224000  - symbol: Zr # 75    coordinates: [  0.588033750000000,  0.588033750000000,  0.588033750000000 ]    mass: 91.224000  - symbol: Zr # 76    coordinates: [  0.911966250000000,  0.411966250000000,  0.088033750000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.096458753665415,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.096458753665415,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.096458753665415 ] # c*unit_cell:  lattice:  - [    10.367125450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.367125450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.367125450000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.067102480000000,  0.067102480000000,  0.067102480000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.197018790000000,  0.697018790000000,  0.802981210000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.302981210000000,  0.302981210000000,  0.302981210000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.432897520000000,  0.932897520000000,  0.567102480000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.567102480000000,  0.432897520000000,  0.932897520000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.697018790000000,  0.802981210000000,  0.197018790000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.802981210000000,  0.197018790000000,  0.697018790000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.932897520000000,  0.567102480000000,  0.432897520000000 ]    mass: 39.098300    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.993761750000000,  0.583382370000000,  0.147116550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.025194730000000,  0.789467840000000,  0.266233420000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.043768270000000,  0.937260470000000,  0.799087660000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.062739530000000,  0.299087660000000,  0.456231730000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.075413580000000,  0.170363060000000,  0.734635280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.083382370000000,  0.352883450000000,  0.006238250000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.147116550000000,  0.993761750000000,  0.583382370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.170363060000000,  0.734635280000000,  0.075413580000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.210532160000000,  0.766233420000000,  0.474805270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.200912340000000,  0.543768270000000,  0.562739530000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.234635280000000,  0.424586420000000,  0.829636940000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.233766580000000,  0.974805270000000,  0.289467840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.266233420000000,  0.025194730000000,  0.789467840000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.265364720000000,  0.575413580000000,  0.329636940000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.299087660000000,  0.456231730000000,  0.062739530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.289467840000000,  0.233766580000000,  0.974805270000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.329636940000000,  0.265364720000000,  0.575413580000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.352883450000000,  0.006238250000000,  0.083382370000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.416617630000000,  0.647116550000000,  0.506238250000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.424586420000000,  0.829636940000000,  0.234635280000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.437260470000000,  0.700912340000000,  0.956231730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.456231730000000,  0.062739530000000,  0.299087660000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.474805270000000,  0.210532160000000,  0.766233420000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.506238250000000,  0.416617630000000,  0.647116550000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.493761750000000,  0.916617630000000,  0.852883450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.525194730000000,  0.710532160000000,  0.733766580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.543768270000000,  0.562739530000000,  0.200912340000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.562739530000000,  0.200912340000000,  0.543768270000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.575413580000000,  0.329636940000000,  0.265364720000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.583382370000000,  0.147116550000000,  0.993761750000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.647116550000000,  0.506238250000000,  0.416617630000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.670363060000000,  0.765364720000000,  0.924586420000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.710532160000000,  0.733766580000000,  0.525194730000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.700912340000000,  0.956231730000000,  0.437260470000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.734635280000000,  0.075413580000000,  0.170363060000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.733766580000000,  0.525194730000000,  0.710532160000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.766233420000000,  0.474805270000000,  0.210532160000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.765364720000000,  0.924586420000000,  0.670363060000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.799087660000000,  0.043768270000000,  0.937260470000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.789467840000000,  0.266233420000000,  0.025194730000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.829636940000000,  0.234635280000000,  0.424586420000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.852883450000000,  0.493761750000000,  0.916617630000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.916617630000000,  0.852883450000000,  0.493761750000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.924586420000000,  0.670363060000000,  0.765364720000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.937260470000000,  0.799087660000000,  0.043768270000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.956231730000000,  0.437260470000000,  0.700912340000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.974805270000000,  0.289467840000000,  0.233766580000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.006238250000000,  0.083382370000000,  0.352883450000000 ]    mass: 15.999400    reduced_to: 56  - symbol: P  # 57    coordinates: [  0.033262570000000,  0.726901120000000,  0.130198650000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.130198650000000,  0.033262570000000,  0.726901120000000 ]    mass: 30.973762    reduced_to: 58  - symbol: P  # 59    coordinates: [  0.226901120000000,  0.369801350000000,  0.966737430000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 60    coordinates: [  0.273098880000000,  0.630198650000000,  0.466737430000000 ]    mass: 30.973762    reduced_to: 60  - symbol: P  # 61    coordinates: [  0.369801350000000,  0.966737430000000,  0.226901120000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.466737430000000,  0.273098880000000,  0.630198650000000 ]    mass: 30.973762    reduced_to: 62  - symbol: P  # 63    coordinates: [  0.533262570000000,  0.773098880000000,  0.869801350000000 ]    mass: 30.973762    reduced_to: 63  - symbol: P  # 64    coordinates: [  0.630198650000000,  0.466737430000000,  0.273098880000000 ]    mass: 30.973762    reduced_to: 64  - symbol: P  # 65    coordinates: [  0.726901120000000,  0.130198650000000,  0.033262570000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.773098880000000,  0.869801350000000,  0.533262570000000 ]    mass: 30.973762    reduced_to: 66  - symbol: P  # 67    coordinates: [  0.869801350000000,  0.533262570000000,  0.773098880000000 ]    mass: 30.973762    reduced_to: 67  - symbol: P  # 68    coordinates: [  0.966737430000000,  0.226901120000000,  0.369801350000000 ]    mass: 30.973762    reduced_to: 68  - symbol: Y  # 69    coordinates: [  0.146066090000000,  0.353933910000000,  0.646066090000000 ]    mass: 88.905850    reduced_to: 69  - symbol: Y  # 70    coordinates: [  0.353933910000000,  0.646066090000000,  0.146066090000000 ]    mass: 88.905850    reduced_to: 70  - symbol: Y  # 71    coordinates: [  0.646066090000000,  0.146066090000000,  0.353933910000000 ]    mass: 88.905850    reduced_to: 71  - symbol: Y  # 72    coordinates: [  0.853933910000000,  0.853933910000000,  0.853933910000000 ]    mass: 88.905850    reduced_to: 72  - symbol: Zr # 73    coordinates: [  0.088033750000000,  0.911966250000000,  0.411966250000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 74    coordinates: [  0.411966250000000,  0.088033750000000,  0.911966250000000 ]    mass: 91.224000    reduced_to: 74  - symbol: Zr # 75    coordinates: [  0.588033750000000,  0.588033750000000,  0.588033750000000 ]    mass: 91.224000    reduced_to: 75  - symbol: Zr # 76    coordinates: [  0.911966250000000,  0.411966250000000,  0.088033750000000 ]    mass: 91.224000    reduced_to: 76supercell:  lattice:  - 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