# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10b20f05-0496-48ab-8357-fce146486a52/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 La3ReO8 / Cmcm (63) / materials id 28121](https://mdr.nims.go.jp/datasets/5f04bbf9-4769-4f5e-baba-1285fa7a4086)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.311420315000000,    -6.167586030000000,     0.000000000000000 ] # a  - [     4.311420315000000,     6.167586030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.208422560000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.968565090000000,  0.031434910000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.031434910000000,  0.968565090000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.032794460000000,  0.407441540000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.967205540000000,  0.592558460000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.661311420000000,  0.338688580000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.338688580000000,  0.661311420000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.592558460000000,  0.967205540000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.407441540000000,  0.032794460000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.664323080000000,  0.664323080000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.335676920000000,  0.335676920000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.335676920000000,  0.335676920000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.664323080000000,  0.664323080000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.803192590000000,  0.196807410000000,  0.050013730000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.196807410000000,  0.803192590000000,  0.550013730000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.196807410000000,  0.803192590000000,  0.949986270000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.803192590000000,  0.196807410000000,  0.449986270000000 ]    mass: 15.999400  - symbol: La # 17    coordinates: [  0.107982760000000,  0.338750740000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.892017240000000,  0.661249260000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 19    coordinates: [  0.602642570000000,  0.397357430000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 20    coordinates: [  0.397357430000000,  0.602642570000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 21    coordinates: [  0.338750740000000,  0.107982760000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 22    coordinates: [  0.661249260000000,  0.892017240000000,  0.250000000000000 ]    mass: 138.905470  - symbol: Re # 23    coordinates: [  0.180399440000000,  0.819600560000000,  0.250000000000000 ]    mass: 186.207000  - symbol: Re # 24    coordinates: [  0.819600560000000,  0.180399440000000,  0.750000000000000 ]    mass: 186.207000  reciprocal_lattice: # without 2pi  - [     0.115971063702705,    -0.081068994833299,     0.000000000000000 ] # a*  - [     0.115971063702705,     0.081068994833299,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.161071510570634 ] # c*unit_cell:  lattice:  - [     8.622840630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.335172060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.208422560000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.531434910000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.468565090000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.220118000000000,  0.187323540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.779882000000000,  0.812676460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.838688580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.161311420000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.779882000000000,  0.187323540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.220118000000000,  0.812676460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.664323080000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.335676920000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.335676920000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.664323080000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.696807410000000,  0.050013730000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.303192590000000,  0.550013730000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.303192590000000,  0.949986270000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.696807410000000,  0.449986270000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.031434910000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.968565090000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.720118000000000,  0.687323540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.279882000000000,  0.312676460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.338688580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.661311420000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.279882000000000,  0.687323540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.720118000000000,  0.312676460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.164323080000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.835676920000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 27    coordinates: [  0.835676920000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.164323080000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.196807410000000,  0.050013730000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.803192590000000,  0.550013730000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.803192590000000,  0.949986270000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.196807410000000,  0.449986270000000 ]    mass: 15.999400    reduced_to: 16  - symbol: La # 33    coordinates: [  0.223366750000000,  0.115383990000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 34    coordinates: [  0.776633250000000,  0.884616010000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 34  - symbol: La # 35    coordinates: [  0.500000000000000,  0.897357430000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 35  - symbol: La # 36    coordinates: [  0.500000000000000,  0.102642570000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 36  - symbol: La # 37    coordinates: [  0.223366750000000,  0.884616010000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 38    coordinates: [  0.776633250000000,  0.115383990000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 38  - symbol: La # 39    coordinates: [  0.723366750000000,  0.615383990000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 40    coordinates: [  0.276633250000000,  0.384616010000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 34  - symbol: La # 41    coordinates: [  0.000000000000000,  0.397357430000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 35  - symbol: La # 42    coordinates: [  0.000000000000000,  0.602642570000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 36  - symbol: La # 43    coordinates: [  0.723366750000000,  0.384616010000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 44    coordinates: [  0.276633250000000,  0.615383990000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 38  - symbol: Re # 45    coordinates: [  0.500000000000000,  0.319600560000000,  0.250000000000000 ]    mass: 186.207000    reduced_to: 45  - symbol: Re # 46    coordinates: [  0.500000000000000,  0.680399440000000,  0.750000000000000 ]    mass: 186.207000    reduced_to: 46  - symbol: Re # 47    coordinates: [  0.000000000000000,  0.819600560000000,  0.250000000000000 ]    mass: 186.207000    reduced_to: 45  - symbol: Re # 48    coordinates: [  0.000000000000000,  0.180399440000000,  0.750000000000000 ]    mass: 186.207000    reduced_to: 46supercell:  lattice:  - [     8.622840630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.335172060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.416845120000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.531434910000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.531434910000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.468565090000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.468565090000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.220118000000000,  0.187323540000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.220118000000000,  0.187323540000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.779882000000000,  0.812676460000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.779882000000000,  0.812676460000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.838688580000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.838688580000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.161311420000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.161311420000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.779882000000000,  0.187323540000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.779882000000000,  0.187323540000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.220118000000000,  0.812676460000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.220118000000000,  0.812676460000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.664323080000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.664323080000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.335676920000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.335676920000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.335676920000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.335676920000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.664323080000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.664323080000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.696807410000000,  0.025006865000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.696807410000000,  0.525006865000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.303192590000000,  0.275006865000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.303192590000000,  0.775006865000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.303192590000000,  0.474993135000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.303192590000000,  0.974993135000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.696807410000000,  0.224993135000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.696807410000000,  0.724993135000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.031434910000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.031434910000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.968565090000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.968565090000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 37    coordinates: [  0.720118000000000,  0.687323540000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.720118000000000,  0.687323540000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.279882000000000,  0.312676460000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.279882000000000,  0.312676460000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.338688580000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.338688580000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.661311420000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.661311420000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 45    coordinates: [  0.279882000000000,  0.687323540000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.279882000000000,  0.687323540000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.720118000000000,  0.312676460000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.720118000000000,  0.312676460000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 49    coordinates: [  0.164323080000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.164323080000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.835676920000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 52    coordinates: [  0.835676920000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 53    coordinates: [  0.835676920000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.835676920000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 55    coordinates: [  0.164323080000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 56    coordinates: [  0.164323080000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.196807410000000,  0.025006865000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.196807410000000,  0.525006865000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.803192590000000,  0.275006865000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 60    coordinates: [  0.000000000000000,  0.803192590000000,  0.775006865000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.803192590000000,  0.474993135000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.000000000000000,  0.803192590000000,  0.974993135000000 ]    mass: 15.999400    reduced_to: 29  - 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