# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d706354f-cdcc-429f-93d9-c3b816da732f/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 Th(FeP3)4 / Im-3 (204) / materials id 9619](https://mdr.nims.go.jp/datasets/934164cf-3c38-41fc-9977-9b3781d2ee7b)

## 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: "Im-3"  number: 204  Hall_symbol: "-I 2 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:  - [    -3.859231185000000,     3.859231185000000,     3.859231185000000 ] # a  - [     3.859231185000000,    -3.859231185000000,     3.859231185000000 ] # b  - [     3.859231185000000,     3.859231185000000,    -3.859231185000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.846428020000000,  0.350918630000000,  0.197346650000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.846428020000000,  0.649081370000000,  0.495509390000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.153571980000000,  0.350918630000000,  0.504490610000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.649081370000000,  0.495509390000000,  0.846428020000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.197346650000000,  0.846428020000000,  0.350918630000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.153571980000000,  0.649081370000000,  0.802653350000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.350918630000000,  0.197346650000000,  0.846428020000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.504490610000000,  0.153571980000000,  0.350918630000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.350918630000000,  0.504490610000000,  0.153571980000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.495509390000000,  0.846428020000000,  0.649081370000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.649081370000000,  0.802653350000000,  0.153571980000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.802653350000000,  0.153571980000000,  0.649081370000000 ]    mass: 30.973762  - symbol: Fe # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: Fe # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000  - symbol: Fe # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000  - symbol: Fe # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: Th # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.129559483749870,     0.129559483749870 ] # a*  - [     0.129559483749870,     0.000000000000000,     0.129559483749870 ] # b*  - [     0.129559483749870,     0.129559483749870,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.718462370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.718462370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.718462370000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.850918630000000,  0.346428020000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.149081370000000,  0.346428020000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.350918630000000,  0.153571980000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.346428020000000,  0.500000000000000,  0.149081370000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.500000000000000,  0.850918630000000,  0.346428020000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.649081370000000,  0.153571980000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.346428020000000,  0.500000000000000,  0.850918630000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.000000000000000,  0.350918630000000,  0.153571980000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.153571980000000,  0.000000000000000,  0.350918630000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.500000000000000,  0.149081370000000,  0.346428020000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.153571980000000,  0.000000000000000,  0.649081370000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.000000000000000,  0.649081370000000,  0.153571980000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.350918630000000,  0.846428020000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.649081370000000,  0.846428020000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 15    coordinates: [  0.850918630000000,  0.653571980000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 16    coordinates: [  0.846428020000000,  0.000000000000000,  0.649081370000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.350918630000000,  0.846428020000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 18    coordinates: [  0.149081370000000,  0.653571980000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 19    coordinates: [  0.846428020000000,  0.000000000000000,  0.350918630000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 20    coordinates: [  0.500000000000000,  0.850918630000000,  0.653571980000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 21    coordinates: [  0.653571980000000,  0.500000000000000,  0.850918630000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 22    coordinates: [  0.000000000000000,  0.649081370000000,  0.846428020000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 23    coordinates: [  0.653571980000000,  0.500000000000000,  0.149081370000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.149081370000000,  0.653571980000000 ]    mass: 30.973762    reduced_to: 12  - symbol: Fe # 25    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 26  - symbol: Fe # 27    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 27  - symbol: Fe # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 28  - symbol: Fe # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 26  - symbol: Fe # 31    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 27  - symbol: Fe # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 28  - symbol: Th # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 33  - symbol: Th # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 33supercell:  lattice:  - [     7.718462370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.718462370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.718462370000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.850918630000000,  0.346428020000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.149081370000000,  0.346428020000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.350918630000000,  0.153571980000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.346428020000000,  0.500000000000000,  0.149081370000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.500000000000000,  0.850918630000000,  0.346428020000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.649081370000000,  0.153571980000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.346428020000000,  0.500000000000000,  0.850918630000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.000000000000000,  0.350918630000000,  0.153571980000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.153571980000000,  0.000000000000000,  0.350918630000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.500000000000000,  0.149081370000000,  0.346428020000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.153571980000000,  0.000000000000000,  0.649081370000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.000000000000000,  0.649081370000000,  0.153571980000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.350918630000000,  0.846428020000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.649081370000000,  0.846428020000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 15    coordinates: [  0.850918630000000,  0.653571980000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 16    coordinates: [  0.846428020000000,  0.000000000000000,  0.649081370000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.350918630000000,  0.846428020000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 18    coordinates: [  0.149081370000000,  0.653571980000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 19    coordinates: [  0.846428020000000,  0.000000000000000,  0.350918630000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 20    coordinates: [  0.500000000000000,  0.850918630000000,  0.653571980000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 21    coordinates: [  0.653571980000000,  0.500000000000000,  0.850918630000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 22    coordinates: [  0.000000000000000,  0.649081370000000,  0.846428020000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 23    coordinates: [  0.653571980000000,  0.500000000000000,  0.149081370000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.149081370000000,  0.653571980000000 ]    mass: 30.973762    reduced_to: 12  - symbol: Fe # 25    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 26  - symbol: Fe # 27    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 27  - symbol: Fe # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 28  - symbol: Fe # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 26  - symbol: Fe # 31    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 27  - symbol: Fe # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 28  - symbol: Th # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 33  - symbol: Th # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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