# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35f18d30-cdf8-4ede-bd3d-8dcc27fc5960/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 BaLiLaTeO6 / F-43m (216) / materials id 40189](https://mdr.nims.go.jp/datasets/ec92fab4-bd91-4544-a4a0-bb25d2b00dac)

## 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,     3.983152055000000,     3.983152055000000 ] # a  - [     3.983152055000000,     0.000000000000000,     3.983152055000000 ] # b  - [     3.983152055000000,     3.983152055000000,     0.000000000000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000  - symbol: La # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 138.905470  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: O  # 4    coordinates: [  0.741887730000000,  0.258112270000000,  0.258112270000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.258112270000000,  0.258112270000000,  0.741887730000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.258112270000000,  0.741887730000000,  0.258112270000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.741887730000000,  0.258112270000000,  0.741887730000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.741887730000000,  0.741887730000000,  0.258112270000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.258112270000000,  0.741887730000000,  0.741887730000000 ]    mass: 15.999400  - symbol: Te # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [    -0.125528725264795,     0.125528725264795,     0.125528725264795 ] # a*  - [     0.125528725264795,    -0.125528725264795,     0.125528725264795 ] # b*  - [     0.125528725264795,     0.125528725264795,    -0.125528725264795 ] # c*unit_cell:  lattice:  - [     7.966304110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.966304110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.966304110000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: La # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: Li # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.258112270000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.258112270000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.258112270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.241887730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.741887730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.741887730000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.258112270000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.758112270000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.758112270000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.741887730000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.241887730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.741887730000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.758112270000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.758112270000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.258112270000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.241887730000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.241887730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.241887730000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.758112270000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.258112270000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.758112270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.741887730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.741887730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 36    coordinates: [  0.241887730000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: Te # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37supercell:  lattice:  - [     7.966304110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.966304110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.966304110000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: La # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: Li # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.258112270000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.258112270000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.258112270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.241887730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.741887730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.741887730000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.258112270000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.758112270000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.758112270000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.741887730000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.241887730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.741887730000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.758112270000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.758112270000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.258112270000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.241887730000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.241887730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.241887730000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.758112270000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.258112270000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.758112270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.741887730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.741887730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 36    coordinates: [  0.241887730000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: Te # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0937431500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0021798100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0055962600000000,  0.0000000000000000,  0.0000000000000000 ]  - 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