# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9fbbf99-2e56-4a5a-9f41-b1c0a1075b08/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 BaLiPrTeO6 / F-43m (216) / materials id 41219](https://mdr.nims.go.jp/datasets/848cb466-536c-4ba3-9a0e-5a2419a07fcd)

## 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: "F-43m"  number: 216  Hall_symbol: "F -4 2 3"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,     3.971641760000000,     3.971641760000000 ] # a  - [     3.971641760000000,     0.000000000000000,     3.971641760000000 ] # b  - [     3.971641760000000,     3.971641760000000,     0.000000000000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: O  # 3    coordinates: [  0.007666560000000,  0.492333440000000,  0.007666560000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.007666560000000,  0.492333440000000,  0.492333440000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.492333440000000,  0.492333440000000,  0.007666560000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.007666560000000,  0.007666560000000,  0.492333440000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.492333440000000,  0.007666560000000,  0.007666560000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.492333440000000,  0.007666560000000,  0.492333440000000 ]    mass: 15.999400  - symbol: Pr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650  - symbol: Te # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [    -0.125892522592471,     0.125892522592471,     0.125892522592471 ] # a*  - [     0.125892522592471,    -0.125892522592471,     0.125892522592471 ] # b*  - [     0.125892522592471,     0.125892522592471,    -0.125892522592471 ] # c*unit_cell:  lattice:  - [     7.943283520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.943283520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.943283520000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.507666560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.492333440000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.992333440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.507666560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.007666560000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.250000000000000,  0.992333440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.007666560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.492333440000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.492333440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.250000000000000,  0.250000000000000,  0.007666560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.007666560000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.250000000000000,  0.492333440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.750000000000000,  0.507666560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.992333440000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.750000000000000,  0.750000000000000,  0.492333440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.007666560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.507666560000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.750000000000000,  0.992333440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.750000000000000,  0.007666560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.992333440000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.750000000000000,  0.250000000000000,  0.992333440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.507666560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 31    coordinates: [  0.507666560000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.492333440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Pr # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Te # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 37supercell:  lattice:  - [     7.943283520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.943283520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.943283520000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.507666560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.492333440000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.992333440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.507666560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.007666560000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.250000000000000,  0.992333440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.007666560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.492333440000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.492333440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.250000000000000,  0.250000000000000,  0.007666560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.007666560000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.250000000000000,  0.492333440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.750000000000000,  0.507666560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.992333440000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.750000000000000,  0.750000000000000,  0.492333440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.007666560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.507666560000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.750000000000000,  0.992333440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.750000000000000,  0.007666560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.992333440000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.750000000000000,  0.250000000000000,  0.992333440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.507666560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 31    coordinates: [  0.507666560000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.492333440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Pr # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Te # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 37displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0970215200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0022319900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0057550000000000,  0.0000000000000000,  0.0000000000000000 ]  - 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