# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/822893e5-91c1-47bd-a3bb-64e1ae44fec0/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 Sm2Zr2O7 / Fd-3m (227) / materials id 4408](https://mdr.nims.go.jp/datasets/038a9b5a-ec5d-4cc4-8770-e7600368a5d7)

## 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,     5.279590105000000,     5.279590105000000 ] # a  - [     5.279590105000000,     0.000000000000000,     5.279590105000000 ] # b  - [     5.279590105000000,     5.279590105000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.787177160000000,  0.212822840000000,  0.212822840000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.037177160000000,  0.462822840000000,  0.462822840000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.787177160000000,  0.787177160000000,  0.212822840000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.787177160000000,  0.212822840000000,  0.787177160000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.212822840000000,  0.787177160000000,  0.212822840000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.212822840000000,  0.212822840000000,  0.787177160000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.212822840000000,  0.787177160000000,  0.787177160000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.037177160000000,  0.462822840000000,  0.037177160000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.462822840000000,  0.037177160000000,  0.462822840000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.462822840000000,  0.037177160000000,  0.037177160000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.037177160000000,  0.037177160000000,  0.462822840000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.462822840000000,  0.462822840000000,  0.037177160000000 ]    mass: 15.999400  - symbol: Zr # 15    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 91.224000  - symbol: Zr # 16    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 91.224000  - symbol: Zr # 17    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 91.224000  - symbol: Zr # 18    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 91.224000  - symbol: Sm # 19    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 150.360000  - symbol: Sm # 20    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 150.360000  - symbol: Sm # 21    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 150.360000  - symbol: Sm # 22    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [    -0.094704321747720,     0.094704321747720,     0.094704321747720 ] # a*  - [     0.094704321747720,    -0.094704321747720,     0.094704321747720 ] # b*  - [     0.094704321747720,     0.094704321747720,    -0.094704321747720 ] # c*unit_cell:  lattice:  - [    10.559180209999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.559180209999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.559180209999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.712822840000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.462822840000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.287177160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.787177160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.712822840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.212822840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.787177160000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.537177160000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.462822840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.537177160000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.037177160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.962822840000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.712822840000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.462822840000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.787177160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.287177160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.212822840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.712822840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.787177160000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.037177160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.962822840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.537177160000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.537177160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.250000000000000,  0.250000000000000,  0.462822840000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 31    coordinates: [  0.212822840000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.962822840000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.787177160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.787177160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.712822840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.712822840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 37    coordinates: [  0.287177160000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.250000000000000,  0.537177160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 39    coordinates: [  0.750000000000000,  0.462822840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.037177160000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.750000000000000,  0.537177160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.750000000000000,  0.462822840000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 45    coordinates: [  0.212822840000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 46    coordinates: [  0.962822840000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.287177160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.287177160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.212822840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.212822840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 51    coordinates: [  0.287177160000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 52    coordinates: [  0.250000000000000,  0.037177160000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.750000000000000,  0.962822840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 54    coordinates: [  0.037177160000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 55    coordinates: [  0.250000000000000,  0.250000000000000,  0.037177160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.962822840000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Zr # 57    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 57  - symbol: Zr # 58    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 58  - symbol: Zr # 59    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 59  - symbol: Zr # 60    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 60  - symbol: Zr # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 57  - symbol: Zr # 62    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 58  - symbol: Zr # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 59  - symbol: Zr # 64    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 60  - symbol: Zr # 65    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 57  - symbol: Zr # 66    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 58  - symbol: Zr # 67    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 59  - symbol: Zr # 68    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 60  - symbol: Zr # 69    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 57  - symbol: Zr # 70    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 58  - symbol: Zr # 71    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 59  - symbol: Zr # 72    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 60  - symbol: Sm # 73    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 74    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 74  - symbol: Sm # 75    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 75  - symbol: Sm # 76    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 76  - symbol: Sm # 77    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 78    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 74  - symbol: Sm # 79    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 75  - symbol: Sm # 80    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 76  - symbol: Sm # 81    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 82    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 74  - symbol: Sm # 83    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 75  - symbol: Sm # 84    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 76  - symbol: Sm # 85    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 86    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 74  - symbol: Sm # 87    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 75  - symbol: Sm # 88    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 76supercell:  lattice:  - [    10.559180209999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.559180209999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.559180209999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.712822840000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.462822840000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.287177160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.787177160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.712822840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.212822840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.787177160000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.537177160000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.462822840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.537177160000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.037177160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.962822840000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.712822840000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.462822840000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.787177160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.287177160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.212822840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.712822840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.787177160000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.037177160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - 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