# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/83a5b080-d02f-4cf4-8521-a5939f46aa1a/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 Sm2Hf2O7 / Fd-3m (227) / materials id 35249](https://mdr.nims.go.jp/datasets/4896bfc8-cbf8-4fb7-bd8b-654daa7e3803)

## 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,     5.254873920000000,     5.254873920000000 ] # a  - [     5.254873920000000,     0.000000000000000,     5.254873920000000 ] # b  - [     5.254873920000000,     5.254873920000000,     0.000000000000000 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 178.490000  - symbol: Hf # 2    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 178.490000  - symbol: Hf # 3    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 178.490000  - symbol: Hf # 4    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 178.490000  - symbol: O  # 5    coordinates: [  0.460529730000000,  0.460529730000000,  0.039470270000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.460529730000000,  0.039470270000000,  0.039470270000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.039470270000000,  0.460529730000000,  0.039470270000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.460529730000000,  0.039470270000000,  0.460529730000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.039470270000000,  0.460529730000000,  0.460529730000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.039470270000000,  0.039470270000000,  0.460529730000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.789470270000000,  0.210529730000000,  0.210529730000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.789470270000000,  0.789470270000000,  0.210529730000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.789470270000000,  0.210529730000000,  0.789470270000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.210529730000000,  0.789470270000000,  0.210529730000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.210529730000000,  0.210529730000000,  0.789470270000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.210529730000000,  0.789470270000000,  0.789470270000000 ]    mass: 15.999400  - symbol: Sm # 19    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 150.360000  - symbol: Sm # 20    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 150.360000  - symbol: Sm # 21    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 150.360000  - symbol: Sm # 22    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [    -0.095149761461832,     0.095149761461832,     0.095149761461832 ] # a*  - [     0.095149761461832,    -0.095149761461832,     0.095149761461832 ] # b*  - [     0.095149761461832,     0.095149761461832,    -0.095149761461832 ] # c*unit_cell:  lattice:  - [    10.509747839999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.509747839999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.509747839999999 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 2    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 3    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 4    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 5    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 6    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 7    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 8    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 9    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 10    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 11    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 12    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 13    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 14    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 15    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 16    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.460529730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.039470270000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.039470270000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.250000000000000,  0.460529730000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.460529730000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.250000000000000,  0.039470270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.210529730000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.789470270000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.289470270000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.210529730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.710529730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.789470270000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.960529730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.039470270000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.539470270000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.250000000000000,  0.960529730000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.460529730000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.539470270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.210529730000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.289470270000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.789470270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.710529730000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.210529730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.789470270000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 45    coordinates: [  0.750000000000000,  0.250000000000000,  0.960529730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.539470270000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 47    coordinates: [  0.750000000000000,  0.039470270000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.460529730000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.960529730000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 51    coordinates: [  0.750000000000000,  0.250000000000000,  0.539470270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.710529730000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.289470270000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.289470270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.210529730000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.210529730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 58    coordinates: [  0.289470270000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 59    coordinates: [  0.750000000000000,  0.750000000000000,  0.460529730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 60    coordinates: [  0.539470270000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 61    coordinates: [  0.750000000000000,  0.539470270000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 62    coordinates: [  0.750000000000000,  0.960529730000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 64    coordinates: [  0.960529730000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 65    coordinates: [  0.750000000000000,  0.750000000000000,  0.039470270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 66    coordinates: [  0.710529730000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.789470270000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 68    coordinates: [  0.000000000000000,  0.789470270000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.710529730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.710529730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 72    coordinates: [  0.289470270000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Sm # 73    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 74    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 74  - symbol: Sm # 75    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 75  - symbol: Sm # 76    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 76  - symbol: Sm # 77    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 78    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 74  - symbol: Sm # 79    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 75  - symbol: Sm # 80    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 76  - symbol: Sm # 81    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 82    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 74  - symbol: Sm # 83    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 75  - symbol: Sm # 84    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 76  - symbol: Sm # 85    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 86    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 74  - symbol: Sm # 87    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 75  - symbol: Sm # 88    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 76supercell:  lattice:  - [    10.509747839999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.509747839999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.509747839999999 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 2    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 3    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 4    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 5    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 6    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 7    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 8    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 9    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 10    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 11    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 12    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 13    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 14    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 15    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 16    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.460529730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.039470270000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.039470270000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.250000000000000,  0.460529730000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.460529730000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.250000000000000,  0.039470270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.210529730000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - 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