# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38b3bd62-6e7f-4b2e-a626-2937d304f23e/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 NdAl3(PbO4)2 / Pn-3m (224) / materials id 21618](https://mdr.nims.go.jp/datasets/1d93e5c5-bbac-4b99-a26a-d486bb3165e3)

## 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:  - [     9.537228250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.537228250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.537228250000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.513922500000000,  0.157725310000000,  0.157725310000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.513922500000000,  0.842274690000000,  0.842274690000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.157725310000000,  0.157725310000000,  0.513922500000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.842274690000000,  0.157725310000000,  0.486077500000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.157725310000000,  0.513922500000000,  0.157725310000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.842274690000000,  0.486077500000000,  0.157725310000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.013922500000000,  0.657725310000000,  0.342274690000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.013922500000000,  0.342274690000000,  0.657725310000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.986077500000000,  0.657725310000000,  0.657725310000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.342274690000000,  0.657725310000000,  0.013922500000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.657725310000000,  0.986077500000000,  0.657725310000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.657725310000000,  0.013922500000000,  0.342274690000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.657725310000000,  0.342274690000000,  0.013922500000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.342274690000000,  0.013922500000000,  0.657725310000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.657725310000000,  0.657725310000000,  0.986077500000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.342274690000000,  0.342274690000000,  0.986077500000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.342274690000000,  0.986077500000000,  0.342274690000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.842274690000000,  0.513922500000000,  0.842274690000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.157725310000000,  0.486077500000000,  0.842274690000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.157725310000000,  0.842274690000000,  0.486077500000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.842274690000000,  0.842274690000000,  0.513922500000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.486077500000000,  0.842274690000000,  0.157725310000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.486077500000000,  0.157725310000000,  0.842274690000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.986077500000000,  0.342274690000000,  0.342274690000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.608812290000000,  0.608812290000000,  0.608812290000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.108812290000000,  0.891187710000000,  0.108812290000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.108812290000000,  0.108812290000000,  0.891187710000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.891187710000000,  0.108812290000000,  0.108812290000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.391187710000000,  0.391187710000000,  0.608812290000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.608812290000000,  0.391187710000000,  0.391187710000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.391187710000000,  0.608812290000000,  0.391187710000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.891187710000000,  0.891187710000000,  0.891187710000000 ]    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: Nd # 45    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 47    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Nd # 48    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Pb # 49    coordinates: [  0.367130760000000,  0.367130760000000,  0.367130760000000 ]    mass: 207.200000  - symbol: Pb # 50    coordinates: [  0.867130760000000,  0.132869240000000,  0.867130760000000 ]    mass: 207.200000  - symbol: Pb # 51    coordinates: [  0.132869240000000,  0.867130760000000,  0.867130760000000 ]    mass: 207.200000  - symbol: Pb # 52    coordinates: [  0.867130760000000,  0.867130760000000,  0.132869240000000 ]    mass: 207.200000  - symbol: Pb # 53    coordinates: [  0.367130760000000,  0.632869240000000,  0.632869240000000 ]    mass: 207.200000  - symbol: Pb # 54    coordinates: [  0.632869240000000,  0.632869240000000,  0.367130760000000 ]    mass: 207.200000  - symbol: Pb # 55    coordinates: [  0.632869240000000,  0.367130760000000,  0.632869240000000 ]    mass: 207.200000  - symbol: Pb # 56    coordinates: [  0.132869240000000,  0.132869240000000,  0.132869240000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.104852266694991,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.104852266694991,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.104852266694991 ] # c*unit_cell:  lattice:  - [     9.537228250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.537228250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.537228250000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.513922500000000,  0.157725310000000,  0.157725310000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.513922500000000,  0.842274690000000,  0.842274690000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.157725310000000,  0.157725310000000,  0.513922500000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.842274690000000,  0.157725310000000,  0.486077500000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.157725310000000,  0.513922500000000,  0.157725310000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.842274690000000,  0.486077500000000,  0.157725310000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.013922500000000,  0.657725310000000,  0.342274690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.013922500000000,  0.342274690000000,  0.657725310000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.986077500000000,  0.657725310000000,  0.657725310000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.342274690000000,  0.657725310000000,  0.013922500000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.657725310000000,  0.986077500000000,  0.657725310000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.657725310000000,  0.013922500000000,  0.342274690000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.657725310000000,  0.342274690000000,  0.013922500000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.342274690000000,  0.013922500000000,  0.657725310000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.657725310000000,  0.657725310000000,  0.986077500000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.342274690000000,  0.342274690000000,  0.986077500000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.342274690000000,  0.986077500000000,  0.342274690000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.842274690000000,  0.513922500000000,  0.842274690000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.157725310000000,  0.486077500000000,  0.842274690000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.157725310000000,  0.842274690000000,  0.486077500000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.842274690000000,  0.842274690000000,  0.513922500000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.486077500000000,  0.842274690000000,  0.157725310000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.486077500000000,  0.157725310000000,  0.842274690000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.986077500000000,  0.342274690000000,  0.342274690000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.608812290000000,  0.608812290000000,  0.608812290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.108812290000000,  0.891187710000000,  0.108812290000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.108812290000000,  0.108812290000000,  0.891187710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.891187710000000,  0.108812290000000,  0.108812290000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.391187710000000,  0.391187710000000,  0.608812290000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.608812290000000,  0.391187710000000,  0.391187710000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.391187710000000,  0.608812290000000,  0.391187710000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.891187710000000,  0.891187710000000,  0.891187710000000 ]    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: Nd # 45    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 45  - symbol: Nd # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 46  - symbol: Nd # 47    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 47  - symbol: Nd # 48    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 48  - symbol: Pb # 49    coordinates: [  0.367130760000000,  0.367130760000000,  0.367130760000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 50    coordinates: [  0.867130760000000,  0.132869240000000,  0.867130760000000 ]    mass: 207.200000    reduced_to: 50  - symbol: Pb # 51    coordinates: [  0.132869240000000,  0.867130760000000,  0.867130760000000 ]    mass: 207.200000    reduced_to: 51  - symbol: Pb # 52    coordinates: [  0.867130760000000,  0.867130760000000,  0.132869240000000 ]    mass: 207.200000    reduced_to: 52  - symbol: Pb # 53    coordinates: [  0.367130760000000,  0.632869240000000,  0.632869240000000 ]    mass: 207.200000    reduced_to: 53  - symbol: Pb # 54    coordinates: [  0.632869240000000,  0.632869240000000,  0.367130760000000 ]    mass: 207.200000    reduced_to: 54  - symbol: Pb # 55    coordinates: [  0.632869240000000,  0.367130760000000,  0.632869240000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 56    coordinates: [  0.132869240000000,  0.132869240000000,  0.132869240000000 ]    mass: 207.200000    reduced_to: 56supercell:  lattice:  - [     9.537228250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.537228250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.537228250000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.513922500000000,  0.157725310000000,  0.157725310000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.513922500000000,  0.842274690000000,  0.842274690000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.157725310000000,  0.157725310000000,  0.513922500000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.842274690000000,  0.157725310000000,  0.486077500000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.157725310000000,  0.513922500000000,  0.157725310000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.842274690000000,  0.486077500000000,  0.157725310000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.013922500000000,  0.657725310000000,  0.342274690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.013922500000000,  0.342274690000000,  0.657725310000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.986077500000000,  0.657725310000000,  0.657725310000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.342274690000000,  0.657725310000000,  0.013922500000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.657725310000000,  0.986077500000000,  0.657725310000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.657725310000000,  0.013922500000000,  0.342274690000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.657725310000000,  0.342274690000000,  0.013922500000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.342274690000000,  0.013922500000000,  0.657725310000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.657725310000000,  0.657725310000000,  0.986077500000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.342274690000000,  0.342274690000000,  0.986077500000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.342274690000000,  0.986077500000000,  0.342274690000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.842274690000000,  0.513922500000000,  0.842274690000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.157725310000000,  0.486077500000000,  0.842274690000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.157725310000000,  0.842274690000000,  0.486077500000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.842274690000000,  0.842274690000000,  0.513922500000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.486077500000000,  0.842274690000000,  0.157725310000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.486077500000000,  0.157725310000000,  0.842274690000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.986077500000000,  0.342274690000000,  0.342274690000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.608812290000000,  0.608812290000000,  0.608812290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.108812290000000,  0.891187710000000,  0.108812290000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.108812290000000,  0.108812290000000,  0.891187710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.891187710000000,  0.108812290000000,  0.108812290000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.391187710000000,  0.391187710000000,  0.608812290000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.608812290000000,  0.391187710000000,  0.391187710000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.391187710000000,  0.608812290000000,  0.391187710000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.891187710000000,  0.891187710000000,  0.891187710000000 ]    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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