# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee4516f6-8f31-46a3-8286-0fbef83c7d9c/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 SmAl3(PbO4)2 / Pn-3m (224) / materials id 21567](https://mdr.nims.go.jp/datasets/985adca8-a954-4841-917d-b74e775cb788)

## 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: "Pn-3m"  number: 224  Hall_symbol: "P 4n 2 3 -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.499670240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.499670240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.499670240000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.514528010000000,  0.158755140000000,  0.158755140000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.514528010000000,  0.841244860000000,  0.841244860000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.158755140000000,  0.158755140000000,  0.514528010000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.841244860000000,  0.158755140000000,  0.485471990000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.158755140000000,  0.514528010000000,  0.158755140000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.841244860000000,  0.485471990000000,  0.158755140000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.014528010000000,  0.658755140000000,  0.341244860000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.014528010000000,  0.341244860000000,  0.658755140000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.985471990000000,  0.658755140000000,  0.658755140000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.341244860000000,  0.658755140000000,  0.014528010000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.658755140000000,  0.985471990000000,  0.658755140000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.658755140000000,  0.014528010000000,  0.341244860000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.658755140000000,  0.341244860000000,  0.014528010000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.341244860000000,  0.014528010000000,  0.658755140000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.658755140000000,  0.658755140000000,  0.985471990000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.341244860000000,  0.341244860000000,  0.985471990000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.341244860000000,  0.985471990000000,  0.341244860000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.841244860000000,  0.514528010000000,  0.841244860000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.158755140000000,  0.485471990000000,  0.841244860000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.158755140000000,  0.841244860000000,  0.485471990000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.841244860000000,  0.841244860000000,  0.514528010000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.485471990000000,  0.841244860000000,  0.158755140000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.485471990000000,  0.158755140000000,  0.841244860000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.985471990000000,  0.341244860000000,  0.341244860000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.610099120000000,  0.610099120000000,  0.610099120000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.110099120000000,  0.889900880000000,  0.110099120000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.110099120000000,  0.110099120000000,  0.889900880000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.889900880000000,  0.110099120000000,  0.110099120000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.389900880000000,  0.389900880000000,  0.610099120000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.610099120000000,  0.389900880000000,  0.389900880000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.389900880000000,  0.610099120000000,  0.389900880000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.889900880000000,  0.889900880000000,  0.889900880000000 ]    mass: 15.999400  - symbol: Al # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 34    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 36    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 37    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 40    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Sm # 45    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 47    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 48    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Pb # 49    coordinates: [  0.366687830000000,  0.366687830000000,  0.366687830000000 ]    mass: 207.200000  - symbol: Pb # 50    coordinates: [  0.866687830000000,  0.133312170000000,  0.866687830000000 ]    mass: 207.200000  - symbol: Pb # 51    coordinates: [  0.133312170000000,  0.866687830000000,  0.866687830000000 ]    mass: 207.200000  - symbol: Pb # 52    coordinates: [  0.866687830000000,  0.866687830000000,  0.133312170000000 ]    mass: 207.200000  - symbol: Pb # 53    coordinates: [  0.366687830000000,  0.633312170000000,  0.633312170000000 ]    mass: 207.200000  - symbol: Pb # 54    coordinates: [  0.633312170000000,  0.633312170000000,  0.366687830000000 ]    mass: 207.200000  - symbol: Pb # 55    coordinates: [  0.633312170000000,  0.366687830000000,  0.633312170000000 ]    mass: 207.200000  - symbol: Pb # 56    coordinates: [  0.133312170000000,  0.133312170000000,  0.133312170000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.105266811871988,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.105266811871988,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.105266811871988 ] # c*unit_cell:  lattice:  - [     9.499670240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.499670240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.499670240000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.514528010000000,  0.158755140000000,  0.158755140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.514528010000000,  0.841244860000000,  0.841244860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.158755140000000,  0.158755140000000,  0.514528010000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.841244860000000,  0.158755140000000,  0.485471990000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.158755140000000,  0.514528010000000,  0.158755140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.841244860000000,  0.485471990000000,  0.158755140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.014528010000000,  0.658755140000000,  0.341244860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.014528010000000,  0.341244860000000,  0.658755140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.985471990000000,  0.658755140000000,  0.658755140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.341244860000000,  0.658755140000000,  0.014528010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.658755140000000,  0.985471990000000,  0.658755140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.658755140000000,  0.014528010000000,  0.341244860000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.658755140000000,  0.341244860000000,  0.014528010000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.341244860000000,  0.014528010000000,  0.658755140000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.658755140000000,  0.658755140000000,  0.985471990000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.341244860000000,  0.341244860000000,  0.985471990000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.341244860000000,  0.985471990000000,  0.341244860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.841244860000000,  0.514528010000000,  0.841244860000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.158755140000000,  0.485471990000000,  0.841244860000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.158755140000000,  0.841244860000000,  0.485471990000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.841244860000000,  0.841244860000000,  0.514528010000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.485471990000000,  0.841244860000000,  0.158755140000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.485471990000000,  0.158755140000000,  0.841244860000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.985471990000000,  0.341244860000000,  0.341244860000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.610099120000000,  0.610099120000000,  0.610099120000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.110099120000000,  0.889900880000000,  0.110099120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.110099120000000,  0.110099120000000,  0.889900880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.889900880000000,  0.110099120000000,  0.110099120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.389900880000000,  0.389900880000000,  0.610099120000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.610099120000000,  0.389900880000000,  0.389900880000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.389900880000000,  0.610099120000000,  0.389900880000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.889900880000000,  0.889900880000000,  0.889900880000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 37    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: Al # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 39  - symbol: Al # 40    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 44  - symbol: Sm # 45    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 45  - symbol: Sm # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 46  - symbol: Sm # 47    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 47  - symbol: Sm # 48    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 48  - symbol: Pb # 49    coordinates: [  0.366687830000000,  0.366687830000000,  0.366687830000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 50    coordinates: [  0.866687830000000,  0.133312170000000,  0.866687830000000 ]    mass: 207.200000    reduced_to: 50  - symbol: Pb # 51    coordinates: [  0.133312170000000,  0.866687830000000,  0.866687830000000 ]    mass: 207.200000    reduced_to: 51  - symbol: Pb # 52    coordinates: [  0.866687830000000,  0.866687830000000,  0.133312170000000 ]    mass: 207.200000    reduced_to: 52  - symbol: Pb # 53    coordinates: [  0.366687830000000,  0.633312170000000,  0.633312170000000 ]    mass: 207.200000    reduced_to: 53  - symbol: Pb # 54    coordinates: [  0.633312170000000,  0.633312170000000,  0.366687830000000 ]    mass: 207.200000    reduced_to: 54  - symbol: Pb # 55    coordinates: [  0.633312170000000,  0.366687830000000,  0.633312170000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 56    coordinates: [  0.133312170000000,  0.133312170000000,  0.133312170000000 ]    mass: 207.200000    reduced_to: 56supercell:  lattice:  - [     9.499670240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.499670240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.499670240000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.514528010000000,  0.158755140000000,  0.158755140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.514528010000000,  0.841244860000000,  0.841244860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.158755140000000,  0.158755140000000,  0.514528010000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.841244860000000,  0.158755140000000,  0.485471990000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.158755140000000,  0.514528010000000,  0.158755140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.841244860000000,  0.485471990000000,  0.158755140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.014528010000000,  0.658755140000000,  0.341244860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.014528010000000,  0.341244860000000,  0.658755140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.985471990000000,  0.658755140000000,  0.658755140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.341244860000000,  0.658755140000000,  0.014528010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.658755140000000,  0.985471990000000,  0.658755140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.658755140000000,  0.014528010000000,  0.341244860000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.658755140000000,  0.341244860000000,  0.014528010000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.341244860000000,  0.014528010000000,  0.658755140000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.658755140000000,  0.658755140000000,  0.985471990000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.341244860000000,  0.341244860000000,  0.985471990000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.341244860000000,  0.985471990000000,  0.341244860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.841244860000000,  0.514528010000000,  0.841244860000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.158755140000000,  0.485471990000000,  0.841244860000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.158755140000000,  0.841244860000000,  0.485471990000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.841244860000000,  0.841244860000000,  0.514528010000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.485471990000000,  0.841244860000000,  0.158755140000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.485471990000000,  0.158755140000000,  0.841244860000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.985471990000000,  0.341244860000000,  0.341244860000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.610099120000000,  0.610099120000000,  0.610099120000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.110099120000000,  0.889900880000000,  0.110099120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.110099120000000,  0.110099120000000,  0.889900880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.889900880000000,  0.110099120000000,  0.110099120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.389900880000000,  0.389900880000000,  0.610099120000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.610099120000000,  0.389900880000000,  0.389900880000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.389900880000000,  0.610099120000000,  0.389900880000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.889900880000000,  0.889900880000000,  0.889900880000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 35  - 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