# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66fd61aa-a8fb-40b4-9a13-a5550b45e021/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 La2Hf2O7 / Fd-3m (227) / materials id 12533](https://mdr.nims.go.jp/datasets/f6e152f5-dc63-478e-a86c-2f1af2911f79)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.342897830000000,     5.342897830000000 ] # a  - [     5.342897830000000,     0.000000000000000,     5.342897830000000 ] # b  - [     5.342897830000000,     5.342897830000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.455807560000000,  0.455807560000000,  0.044192440000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.205807560000000,  0.205807560000000,  0.794192440000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.044192440000000,  0.455807560000000,  0.455807560000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.044192440000000,  0.455807560000000,  0.044192440000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.455807560000000,  0.044192440000000,  0.455807560000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.455807560000000,  0.044192440000000,  0.044192440000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.044192440000000,  0.044192440000000,  0.455807560000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.794192440000000,  0.205807560000000,  0.794192440000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.205807560000000,  0.794192440000000,  0.205807560000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.794192440000000,  0.794192440000000,  0.205807560000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.794192440000000,  0.205807560000000,  0.205807560000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.205807560000000,  0.794192440000000,  0.794192440000000 ]    mass: 15.999400  - symbol: La # 15    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 138.905470  - symbol: La # 17    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 138.905470  - symbol: Hf # 19    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 178.490000  - symbol: Hf # 20    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 178.490000  - symbol: Hf # 21    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 178.490000  - symbol: Hf # 22    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 178.490000  reciprocal_lattice: # without 2pi  - [    -0.093582175049752,     0.093582175049752,     0.093582175049752 ] # a*  - [     0.093582175049752,    -0.093582175049752,     0.093582175049752 ] # b*  - [     0.093582175049752,     0.093582175049752,    -0.093582175049752 ] # c*unit_cell:  lattice:  - [    10.685795660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.685795660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.685795660000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.955807560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.205807560000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.955807560000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.250000000000000,  0.044192440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.750000000000000,  0.955807560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.044192440000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.544192440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.294192440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.205807560000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.794192440000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.705807560000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.794192440000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.455807560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.705807560000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.955807560000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.250000000000000,  0.544192440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.750000000000000,  0.455807560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.044192440000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.750000000000000,  0.750000000000000,  0.044192440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.794192440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.705807560000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.294192440000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.705807560000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.794192440000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 31    coordinates: [  0.750000000000000,  0.750000000000000,  0.455807560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.705807560000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 33    coordinates: [  0.455807560000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.044192440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.955807560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.544192440000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.044192440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.294192440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.205807560000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.294192440000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 41    coordinates: [  0.205807560000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.294192440000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 45    coordinates: [  0.750000000000000,  0.250000000000000,  0.955807560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.205807560000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 47    coordinates: [  0.455807560000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.544192440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 49    coordinates: [  0.250000000000000,  0.455807560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 50    coordinates: [  0.544192440000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.544192440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.794192440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.705807560000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.794192440000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 55    coordinates: [  0.205807560000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 56    coordinates: [  0.294192440000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: La # 57    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 57  - symbol: La # 58    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 58  - symbol: La # 59    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 59  - symbol: La # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 60  - symbol: La # 61    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 57  - symbol: La # 62    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 58  - symbol: La # 63    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 59  - symbol: La # 64    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 60  - symbol: La # 65    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 57  - symbol: La # 66    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 58  - symbol: La # 67    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 59  - symbol: La # 68    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 60  - symbol: La # 69    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 57  - symbol: La # 70    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 58  - symbol: La # 71    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 59  - symbol: La # 72    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 60  - symbol: Hf # 73    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 73  - symbol: Hf # 74    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 74  - symbol: Hf # 75    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 75  - symbol: Hf # 76    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 76  - symbol: Hf # 77    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 73  - symbol: Hf # 78    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 74  - symbol: Hf # 79    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 75  - symbol: Hf # 80    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 76  - symbol: Hf # 81    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 73  - symbol: Hf # 82    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 74  - symbol: Hf # 83    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 75  - symbol: Hf # 84    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 76  - symbol: Hf # 85    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 73  - symbol: Hf # 86    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 74  - symbol: Hf # 87    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 75  - symbol: Hf # 88    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 76supercell:  lattice:  - [    10.685795660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.685795660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.685795660000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.955807560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.205807560000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.955807560000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.250000000000000,  0.044192440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.750000000000000,  0.955807560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.044192440000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.544192440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.294192440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.205807560000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.794192440000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.705807560000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.794192440000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.455807560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.705807560000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.955807560000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.250000000000000,  0.544192440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.750000000000000,  0.455807560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.044192440000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.750000000000000,  0.750000000000000,  0.044192440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.794192440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - 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