# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be2243ad-4236-4720-b707-84dee23cabe6/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 Ag3Ge5P6 / I-43m (217) / materials id 17862](https://mdr.nims.go.jp/datasets/74c5991a-3fbb-4ea4-a64c-68a4a22debc6)

## 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: "I-43m"  number: 217  Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.112872305000000,     5.112872305000000,     5.112872305000000 ] # a  - [     5.112872305000000,    -5.112872305000000,     5.112872305000000 ] # b  - [     5.112872305000000,     5.112872305000000,    -5.112872305000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.742071900000000,  0.513757330000000,  0.513757330000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.486242670000000,  0.000000000000000,  0.228314570000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.486242670000000,  0.228314570000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.771685430000000,  0.771685430000000,  0.257928100000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.771685430000000,  0.257928100000000,  0.771685430000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.513757330000000,  0.742071900000000,  0.513757330000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.513757330000000,  0.513757330000000,  0.742071900000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.000000000000000,  0.228314570000000,  0.486242670000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.486242670000000,  0.228314570000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.257928100000000,  0.771685430000000,  0.771685430000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.228314570000000,  0.486242670000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.228314570000000,  0.000000000000000,  0.486242670000000 ]    mass: 30.973762  - symbol: Ge # 13    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 15    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 16    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 17    coordinates: [  0.416256840000000,  0.416256840000000,  0.416256840000000 ]    mass: 72.640000  - symbol: Ge # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.583743160000000 ]    mass: 72.640000  - symbol: Ge # 19    coordinates: [  0.000000000000000,  0.583743160000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.583743160000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 21    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 22    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ag # 23    coordinates: [  0.803508270000000,  0.803508270000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.000000000000000,  0.196491730000000,  0.196491730000000 ]    mass: 107.868200  - symbol: Ag # 25    coordinates: [  0.000000000000000,  0.803508270000000,  0.803508270000000 ]    mass: 107.868200  - symbol: Ag # 26    coordinates: [  0.196491730000000,  0.000000000000000,  0.196491730000000 ]    mass: 107.868200  - symbol: Ag # 27    coordinates: [  0.803508270000000,  0.000000000000000,  0.803508270000000 ]    mass: 107.868200  - symbol: Ag # 28    coordinates: [  0.196491730000000,  0.196491730000000,  0.000000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.097792389516757,     0.097792389516757 ] # a*  - [     0.097792389516757,     0.000000000000000,     0.097792389516757 ] # b*  - [     0.097792389516757,     0.097792389516757,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.225744610000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.225744610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.225744610000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.642721380000000,  0.871035950000000,  0.871035950000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.371035950000000,  0.857278620000000,  0.628964050000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.371035950000000,  0.628964050000000,  0.857278620000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.628964050000000,  0.628964050000000,  0.142721380000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.628964050000000,  0.142721380000000,  0.628964050000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.871035950000000,  0.642721380000000,  0.871035950000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.871035950000000,  0.871035950000000,  0.642721380000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.357278620000000,  0.128964050000000,  0.871035950000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.357278620000000,  0.871035950000000,  0.128964050000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.142721380000000,  0.628964050000000,  0.628964050000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.628964050000000,  0.371035950000000,  0.857278620000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.628964050000000,  0.857278620000000,  0.371035950000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.142721380000000,  0.371035950000000,  0.371035950000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.871035950000000,  0.357278620000000,  0.128964050000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 15    coordinates: [  0.871035950000000,  0.128964050000000,  0.357278620000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 16    coordinates: [  0.128964050000000,  0.128964050000000,  0.642721380000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 17    coordinates: [  0.128964050000000,  0.642721380000000,  0.128964050000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 18    coordinates: [  0.371035950000000,  0.142721380000000,  0.371035950000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 19    coordinates: [  0.371035950000000,  0.371035950000000,  0.142721380000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 20    coordinates: [  0.857278620000000,  0.628964050000000,  0.371035950000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 21    coordinates: [  0.857278620000000,  0.371035950000000,  0.628964050000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 22    coordinates: [  0.642721380000000,  0.128964050000000,  0.128964050000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 23    coordinates: [  0.128964050000000,  0.871035950000000,  0.357278620000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 24    coordinates: [  0.128964050000000,  0.357278620000000,  0.871035950000000 ]    mass: 30.973762    reduced_to: 12  - symbol: Ge # 25    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.708128420000000,  0.708128420000000,  0.708128420000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.291871580000000,  0.291871580000000,  0.708128420000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.791871580000000,  0.208128420000000,  0.791871580000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.208128420000000,  0.791871580000000,  0.791871580000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 36    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 37    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 39    coordinates: [  0.208128420000000,  0.208128420000000,  0.208128420000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 40    coordinates: [  0.791871580000000,  0.791871580000000,  0.208128420000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 41    coordinates: [  0.291871580000000,  0.708128420000000,  0.291871580000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 42    coordinates: [  0.708128420000000,  0.291871580000000,  0.291871580000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 44    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ag # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.303508270000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.196491730000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 46  - symbol: Ag # 47    coordinates: [  0.803508270000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 48    coordinates: [  0.500000000000000,  0.696491730000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 48  - symbol: Ag # 49    coordinates: [  0.500000000000000,  0.303508270000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.696491730000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.803508270000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 52    coordinates: [  0.696491730000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 46  - symbol: Ag # 53    coordinates: [  0.303508270000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 54    coordinates: [  0.000000000000000,  0.196491730000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 48  - symbol: Ag # 55    coordinates: [  0.000000000000000,  0.803508270000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.196491730000000 ]    mass: 107.868200    reduced_to: 50supercell:  lattice:  - [    10.225744610000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.225744610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.225744610000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.642721380000000,  0.871035950000000,  0.871035950000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.371035950000000,  0.857278620000000,  0.628964050000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.371035950000000,  0.628964050000000,  0.857278620000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.628964050000000,  0.628964050000000,  0.142721380000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.628964050000000,  0.142721380000000,  0.628964050000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.871035950000000,  0.642721380000000,  0.871035950000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.871035950000000,  0.871035950000000,  0.642721380000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.357278620000000,  0.128964050000000,  0.871035950000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.357278620000000,  0.871035950000000,  0.128964050000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.142721380000000,  0.628964050000000,  0.628964050000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.628964050000000,  0.371035950000000,  0.857278620000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.628964050000000,  0.857278620000000,  0.371035950000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.142721380000000,  0.371035950000000,  0.371035950000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.871035950000000,  0.357278620000000,  0.128964050000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 15    coordinates: [  0.871035950000000,  0.128964050000000,  0.357278620000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 16    coordinates: [  0.128964050000000,  0.128964050000000,  0.642721380000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 17    coordinates: [  0.128964050000000,  0.642721380000000,  0.128964050000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 18    coordinates: [  0.371035950000000,  0.142721380000000,  0.371035950000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 19    coordinates: [  0.371035950000000,  0.371035950000000,  0.142721380000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 20    coordinates: [  0.857278620000000,  0.628964050000000,  0.371035950000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 21    coordinates: [  0.857278620000000,  0.371035950000000,  0.628964050000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 22    coordinates: [  0.642721380000000,  0.128964050000000,  0.128964050000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 23    coordinates: [  0.128964050000000,  0.871035950000000,  0.357278620000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 24    coordinates: [  0.128964050000000,  0.357278620000000,  0.871035950000000 ]    mass: 30.973762    reduced_to: 12  - symbol: Ge # 25    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.708128420000000,  0.708128420000000,  0.708128420000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.291871580000000,  0.291871580000000,  0.708128420000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.791871580000000,  0.208128420000000,  0.791871580000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.208128420000000,  0.791871580000000,  0.791871580000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 36    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 37    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 39    coordinates: [  0.208128420000000,  0.208128420000000,  0.208128420000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 40    coordinates: [  0.791871580000000,  0.791871580000000,  0.208128420000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 41    coordinates: [  0.291871580000000,  0.708128420000000,  0.291871580000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 42    coordinates: [  0.708128420000000,  0.291871580000000,  0.291871580000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 44    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ag # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.303508270000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.196491730000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 46  - symbol: Ag # 47    coordinates: [  0.803508270000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 48    coordinates: [  0.500000000000000,  0.696491730000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 48  - symbol: Ag # 49    coordinates: [  0.500000000000000,  0.303508270000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.696491730000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.803508270000000 ]    mass: 107.868200    reduced_to: 45  - 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