# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0145eded-e3e3-40c2-9f59-a10cfdf37e9c/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 K4BaU3O12 / Im-3m (229) / materials id 19965](https://mdr.nims.go.jp/datasets/a439be7e-6f03-4b0d-b7b7-07073fedf14d)

## 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-3m"  number: 229  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:  - [    -4.405823995000000,     4.405823995000000,     4.405823995000000 ] # a  - [     4.405823995000000,    -4.405823995000000,     4.405823995000000 ] # b  - [     4.405823995000000,     4.405823995000000,    -4.405823995000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.716814120000000,  0.000000000000000,  0.716814120000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.283185880000000,  0.283185880000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.283185880000000,  0.000000000000000,  0.283185880000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.716814120000000,  0.716814120000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.283185880000000,  0.283185880000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.716814120000000,  0.716814120000000,  0.000000000000000 ]    mass: 15.999400  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Ba # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: U  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910  - symbol: U  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.113486149371248,     0.113486149371248 ] # a*  - [     0.113486149371248,     0.000000000000000,     0.113486149371248 ] # b*  - [     0.113486149371248,     0.113486149371248,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.811647990000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.811647990000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.811647990000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.216814120000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.283185880000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.783185880000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.716814120000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.283185880000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.716814120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.716814120000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.783185880000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.283185880000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.216814120000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.783185880000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.216814120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: K  # 25    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 31    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: Ba # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: U  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 35  - symbol: U  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 36  - symbol: U  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 37  - symbol: U  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 35  - symbol: U  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 36  - symbol: U  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 37supercell:  lattice:  - [     8.811647990000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.811647990000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.811647990000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - 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symbol: U  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 35  - symbol: U  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 36  - symbol: U  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 37  - symbol: U  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 35  - symbol: U  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 36  - symbol: U  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 37displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0326152100000000,  0.0000509800000000,  0.0000000000000000 ]  - 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