# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/567a4329-b879-4899-9873-ba3b9161360c/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 La3Bi3O11 / Pn-3 (201) / materials id 772194](https://mdr.nims.go.jp/datasets/0f79db68-c08b-4bb1-9799-673ccabf9bb6)

## 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: "Pn-3"  number: 201  Hall_symbol: "P 2 2 3 -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.015325969999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.015325969999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.015325969999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.872254130000000,  0.872254130000000,  0.872254130000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.872254130000000,  0.127745870000000,  0.127745870000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.127745870000000,  0.872254130000000,  0.127745870000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.127745870000000,  0.127745870000000,  0.872254130000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 9    coordinates: [  0.372254130000000,  0.372254130000000,  0.627745870000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.372254130000000,  0.627745870000000,  0.372254130000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.627745870000000,  0.372254130000000,  0.372254130000000 ]    mass: 138.905470  - symbol: La # 12    coordinates: [  0.627745870000000,  0.627745870000000,  0.627745870000000 ]    mass: 138.905470  - symbol: Bi # 13    coordinates: [  0.832885470000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.000000000000000,  0.832885470000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.332885470000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.667114530000000 ]    mass: 208.980400  - symbol: Bi # 17    coordinates: [  0.000000000000000,  0.167114530000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 18    coordinates: [  0.167114530000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 19    coordinates: [  0.332885470000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.832885470000000 ]    mass: 208.980400  - symbol: Bi # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.167114530000000 ]    mass: 208.980400  - symbol: Bi # 22    coordinates: [  0.500000000000000,  0.332885470000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.500000000000000,  0.667114530000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.667114530000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400  - symbol: O  # 25    coordinates: [  0.781502710000000,  0.810696440000000,  0.497217860000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.781502710000000,  0.189303560000000,  0.502782140000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.810696440000000,  0.497217860000000,  0.781502710000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.810696440000000,  0.502782140000000,  0.218497290000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.862551700000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.897256730000000,  0.897256730000000,  0.102743270000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.897256730000000,  0.102743270000000,  0.897256730000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.002782140000000,  0.718497290000000,  0.689303560000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.002782140000000,  0.281502710000000,  0.310696440000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.637448300000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.362551700000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.362551700000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.637448300000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.997217860000000,  0.281502710000000,  0.689303560000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.997217860000000,  0.718497290000000,  0.310696440000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.102743270000000,  0.897256730000000,  0.897256730000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.102743270000000,  0.102743270000000,  0.102743270000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.137448300000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.189303560000000,  0.502782140000000,  0.781502710000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.189303560000000,  0.497217860000000,  0.218497290000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.218497290000000,  0.810696440000000,  0.502782140000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.218497290000000,  0.189303560000000,  0.497217860000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.281502710000000,  0.310696440000000,  0.002782140000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.281502710000000,  0.689303560000000,  0.997217860000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.310696440000000,  0.002782140000000,  0.281502710000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.310696440000000,  0.997217860000000,  0.718497290000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.362551700000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.397256730000000,  0.397256730000000,  0.397256730000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.397256730000000,  0.602743270000000,  0.602743270000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.502782140000000,  0.781502710000000,  0.189303560000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.502782140000000,  0.218497290000000,  0.810696440000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.862551700000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.500000000000000,  0.137448300000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.500000000000000,  0.862551700000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.137448300000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.497217860000000,  0.781502710000000,  0.810696440000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.497217860000000,  0.218497290000000,  0.189303560000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.602743270000000,  0.397256730000000,  0.602743270000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.602743270000000,  0.602743270000000,  0.397256730000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.637448300000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.689303560000000,  0.002782140000000,  0.718497290000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.689303560000000,  0.997217860000000,  0.281502710000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.718497290000000,  0.689303560000000,  0.002782140000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.718497290000000,  0.310696440000000,  0.997217860000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.099846974825923,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.099846974825923,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.099846974825923 ] # c*unit_cell:  lattice:  - [    10.015325969999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.015325969999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.015325969999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.872254130000000,  0.872254130000000,  0.872254130000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.872254130000000,  0.127745870000000,  0.127745870000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.127745870000000,  0.872254130000000,  0.127745870000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.127745870000000,  0.127745870000000,  0.872254130000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.372254130000000,  0.372254130000000,  0.627745870000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.372254130000000,  0.627745870000000,  0.372254130000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.627745870000000,  0.372254130000000,  0.372254130000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.627745870000000,  0.627745870000000,  0.627745870000000 ]    mass: 138.905470    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.832885470000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.000000000000000,  0.832885470000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.332885470000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.667114530000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Bi # 17    coordinates: [  0.000000000000000,  0.167114530000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.167114530000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.332885470000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.832885470000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.167114530000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.500000000000000,  0.332885470000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.500000000000000,  0.667114530000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.667114530000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.781502710000000,  0.810696440000000,  0.497217860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.781502710000000,  0.189303560000000,  0.502782140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.810696440000000,  0.497217860000000,  0.781502710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.810696440000000,  0.502782140000000,  0.218497290000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.862551700000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.897256730000000,  0.897256730000000,  0.102743270000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.897256730000000,  0.102743270000000,  0.897256730000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.002782140000000,  0.718497290000000,  0.689303560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.002782140000000,  0.281502710000000,  0.310696440000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.637448300000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.362551700000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.362551700000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.637448300000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.997217860000000,  0.281502710000000,  0.689303560000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.997217860000000,  0.718497290000000,  0.310696440000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.102743270000000,  0.897256730000000,  0.897256730000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.102743270000000,  0.102743270000000,  0.102743270000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.137448300000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.189303560000000,  0.502782140000000,  0.781502710000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.189303560000000,  0.497217860000000,  0.218497290000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.218497290000000,  0.810696440000000,  0.502782140000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.218497290000000,  0.189303560000000,  0.497217860000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.281502710000000,  0.310696440000000,  0.002782140000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.281502710000000,  0.689303560000000,  0.997217860000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.310696440000000,  0.002782140000000,  0.281502710000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.310696440000000,  0.997217860000000,  0.718497290000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.362551700000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.397256730000000,  0.397256730000000,  0.397256730000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.397256730000000,  0.602743270000000,  0.602743270000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.502782140000000,  0.781502710000000,  0.189303560000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.502782140000000,  0.218497290000000,  0.810696440000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.862551700000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.500000000000000,  0.137448300000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.500000000000000,  0.862551700000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.137448300000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.497217860000000,  0.781502710000000,  0.810696440000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.497217860000000,  0.218497290000000,  0.189303560000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.602743270000000,  0.397256730000000,  0.602743270000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.602743270000000,  0.602743270000000,  0.397256730000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.637448300000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.689303560000000,  0.002782140000000,  0.718497290000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.689303560000000,  0.997217860000000,  0.281502710000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.718497290000000,  0.689303560000000,  0.002782140000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.718497290000000,  0.310696440000000,  0.997217860000000 ]    mass: 15.999400    reduced_to: 68supercell:  lattice:  - [    10.015325969999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.015325969999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.015325969999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.872254130000000,  0.872254130000000,  0.872254130000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.872254130000000,  0.127745870000000,  0.127745870000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.127745870000000,  0.872254130000000,  0.127745870000000 ]    mass: 138.905470    reduced_to: 5  - 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