# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b21d1af6-cb95-411d-a9da-fbf54014c11a/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 La2HfO5 / Pnma (62) / materials id 768234](https://mdr.nims.go.jp/datasets/a8fa28ba-5974-492b-b117-031bea18b69d)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.089215780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.909966150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.792602450000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.110128980000000,  0.750000000000000,  0.278331930000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.132000220000000,  0.750000000000000,  0.936754550000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.367999780000000,  0.250000000000000,  0.436754550000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.389871020000000,  0.250000000000000,  0.778331930000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.610128980000000,  0.750000000000000,  0.221668070000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.632000220000000,  0.750000000000000,  0.563245450000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.867999780000000,  0.250000000000000,  0.063245450000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.889871020000000,  0.250000000000000,  0.721668070000000 ]    mass: 138.905470  - symbol: Hf # 9    coordinates: [  0.179286290000000,  0.750000000000000,  0.617641180000000 ]    mass: 178.490000  - symbol: Hf # 10    coordinates: [  0.320713710000000,  0.250000000000000,  0.117641180000000 ]    mass: 178.490000  - symbol: Hf # 11    coordinates: [  0.679286290000000,  0.750000000000000,  0.882358820000000 ]    mass: 178.490000  - symbol: Hf # 12    coordinates: [  0.820713710000000,  0.250000000000000,  0.382358820000000 ]    mass: 178.490000  - symbol: O  # 13    coordinates: [  0.003403980000000,  0.250000000000000,  0.898210920000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.011140680000000,  0.750000000000000,  0.660418610000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.236568570000000,  0.250000000000000,  0.267720690000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.230649610000000,  0.750000000000000,  0.452983690000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.237295080000000,  0.250000000000000,  0.613978190000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.262704920000000,  0.750000000000000,  0.113978190000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.269350390000000,  0.250000000000000,  0.952983690000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.263431430000000,  0.750000000000000,  0.767720690000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.488859320000000,  0.250000000000000,  0.160418610000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.496596020000000,  0.750000000000000,  0.398210920000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.503403980000000,  0.250000000000000,  0.601789080000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.511140680000000,  0.750000000000000,  0.839581390000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.736568570000000,  0.250000000000000,  0.232279310000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.730649610000000,  0.750000000000000,  0.047016310000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.737295080000000,  0.250000000000000,  0.886021810000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.762704920000000,  0.750000000000000,  0.386021810000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.769350390000000,  0.250000000000000,  0.547016310000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.763431430000000,  0.750000000000000,  0.732279310000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.988859320000000,  0.250000000000000,  0.339581390000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.996596020000000,  0.750000000000000,  0.101789080000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.090177702358678,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.255756689862903,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.084798924091603 ] # c*unit_cell:  lattice:  - [    11.089215780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.909966150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.792602450000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.110128980000000,  0.750000000000000,  0.278331930000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.132000220000000,  0.750000000000000,  0.936754550000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.367999780000000,  0.250000000000000,  0.436754550000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.389871020000000,  0.250000000000000,  0.778331930000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.610128980000000,  0.750000000000000,  0.221668070000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.632000220000000,  0.750000000000000,  0.563245450000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.867999780000000,  0.250000000000000,  0.063245450000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.889871020000000,  0.250000000000000,  0.721668070000000 ]    mass: 138.905470    reduced_to: 8  - symbol: Hf # 9    coordinates: [  0.179286290000000,  0.750000000000000,  0.617641180000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 10    coordinates: [  0.320713710000000,  0.250000000000000,  0.117641180000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 11    coordinates: [  0.679286290000000,  0.750000000000000,  0.882358820000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 12    coordinates: [  0.820713710000000,  0.250000000000000,  0.382358820000000 ]    mass: 178.490000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.003403980000000,  0.250000000000000,  0.898210920000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.011140680000000,  0.750000000000000,  0.660418610000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.236568570000000,  0.250000000000000,  0.267720690000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.230649610000000,  0.750000000000000,  0.452983690000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.237295080000000,  0.250000000000000,  0.613978190000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.262704920000000,  0.750000000000000,  0.113978190000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.269350390000000,  0.250000000000000,  0.952983690000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.263431430000000,  0.750000000000000,  0.767720690000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.488859320000000,  0.250000000000000,  0.160418610000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.496596020000000,  0.750000000000000,  0.398210920000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.503403980000000,  0.250000000000000,  0.601789080000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.511140680000000,  0.750000000000000,  0.839581390000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.736568570000000,  0.250000000000000,  0.232279310000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.730649610000000,  0.750000000000000,  0.047016310000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.737295080000000,  0.250000000000000,  0.886021810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.762704920000000,  0.750000000000000,  0.386021810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.769350390000000,  0.250000000000000,  0.547016310000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.763431430000000,  0.750000000000000,  0.732279310000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.988859320000000,  0.250000000000000,  0.339581390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.996596020000000,  0.750000000000000,  0.101789080000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    11.089215780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.729898450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.792602450000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.110128980000000,  0.250000000000000,  0.278331930000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.110128980000000,  0.583333333333333,  0.278331930000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.110128980000000,  0.916666666666667,  0.278331930000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.132000220000000,  0.250000000000000,  0.936754550000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.132000220000000,  0.583333333333333,  0.936754550000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 6    coordinates: [  0.132000220000000,  0.916666666666667,  0.936754550000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 7    coordinates: [  0.367999780000000,  0.083333333333333,  0.436754550000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.367999780000000,  0.416666666666667,  0.436754550000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.367999780000000,  0.750000000000000,  0.436754550000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 10    coordinates: [  0.389871020000000,  0.083333333333333,  0.778331930000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.389871020000000,  0.416666666666667,  0.778331930000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 12    coordinates: [  0.389871020000000,  0.750000000000000,  0.778331930000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 13    coordinates: [  0.610128980000000,  0.250000000000000,  0.221668070000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.610128980000000,  0.583333333333333,  0.221668070000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 15    coordinates: [  0.610128980000000,  0.916666666666667,  0.221668070000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 16    coordinates: [  0.632000220000000,  0.250000000000000,  0.563245450000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 17    coordinates: [  0.632000220000000,  0.583333333333333,  0.563245450000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 18    coordinates: [  0.632000220000000,  0.916666666666667,  0.563245450000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 19    coordinates: [  0.867999780000000,  0.083333333333333,  0.063245450000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.867999780000000,  0.416666666666667,  0.063245450000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 21    coordinates: [  0.867999780000000,  0.750000000000000,  0.063245450000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 22    coordinates: [  0.889871020000000,  0.083333333333333,  0.721668070000000 ]    mass: 138.905470    reduced_to: 22  - symbol: La # 23    coordinates: [  0.889871020000000,  0.416666666666667,  0.721668070000000 ]    mass: 138.905470    reduced_to: 22  - symbol: La # 24    coordinates: [  0.889871020000000,  0.750000000000000,  0.721668070000000 ]    mass: 138.905470    reduced_to: 22  - symbol: Hf # 25    coordinates: [  0.179286290000000,  0.250000000000000,  0.617641180000000 ]    mass: 178.490000    reduced_to: 25  - symbol: Hf # 26    coordinates: [  0.179286290000000,  0.583333333333333,  0.617641180000000 ]    mass: 178.490000    reduced_to: 25  - symbol: Hf # 27    coordinates: [  0.179286290000000,  0.916666666666667,  0.617641180000000 ]    mass: 178.490000    reduced_to: 25  - symbol: Hf # 28    coordinates: [  0.320713710000000,  0.083333333333333,  0.117641180000000 ]    mass: 178.490000    reduced_to: 28  - symbol: Hf # 29    coordinates: [  0.320713710000000,  0.416666666666667,  0.117641180000000 ]    mass: 178.490000    reduced_to: 28  - symbol: Hf # 30    coordinates: [  0.320713710000000,  0.750000000000000,  0.117641180000000 ]    mass: 178.490000    reduced_to: 28  - symbol: Hf # 31    coordinates: [  0.679286290000000,  0.250000000000000,  0.882358820000000 ]    mass: 178.490000    reduced_to: 31  - symbol: Hf # 32    coordinates: [  0.679286290000000,  0.583333333333333,  0.882358820000000 ]    mass: 178.490000    reduced_to: 31  - symbol: Hf # 33    coordinates: [  0.679286290000000,  0.916666666666667,  0.882358820000000 ]    mass: 178.490000    reduced_to: 31  - symbol: Hf # 34    coordinates: [  0.820713710000000,  0.083333333333333,  0.382358820000000 ]    mass: 178.490000    reduced_to: 34  - symbol: Hf # 35    coordinates: [  0.820713710000000,  0.416666666666667,  0.382358820000000 ]    mass: 178.490000    reduced_to: 34  - symbol: Hf # 36    coordinates: [  0.820713710000000,  0.750000000000000,  0.382358820000000 ]    mass: 178.490000    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.003403980000000,  0.083333333333333,  0.898210920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.003403980000000,  0.416666666666667,  0.898210920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.003403980000000,  0.750000000000000,  0.898210920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.011140680000000,  0.250000000000000,  0.660418610000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.011140680000000,  0.583333333333333,  0.660418610000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.011140680000000,  0.916666666666667,  0.660418610000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.236568570000000,  0.083333333333333,  0.267720690000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.236568570000000,  0.416666666666667,  0.267720690000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.236568570000000,  0.750000000000000,  0.267720690000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.230649610000000,  0.250000000000000,  0.452983690000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.230649610000000,  0.583333333333333,  0.452983690000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.230649610000000,  0.916666666666667,  0.452983690000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.237295080000000,  0.083333333333333,  0.613978190000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.237295080000000,  0.416666666666667,  0.613978190000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.237295080000000,  0.750000000000000,  0.613978190000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.262704920000000,  0.250000000000000,  0.113978190000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.262704920000000,  0.583333333333333,  0.113978190000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.262704920000000,  0.916666666666667,  0.113978190000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.269350390000000,  0.083333333333333,  0.952983690000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.269350390000000,  0.416666666666667,  0.952983690000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.269350390000000,  0.750000000000000,  0.952983690000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.263431430000000,  0.250000000000000,  0.767720690000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.263431430000000,  0.583333333333333,  0.767720690000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.263431430000000,  0.916666666666667,  0.767720690000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.488859320000000,  0.083333333333333,  0.160418610000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.488859320000000,  0.416666666666667,  0.160418610000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.488859320000000,  0.750000000000000,  0.160418610000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.496596020000000,  0.250000000000000,  0.398210920000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.496596020000000,  0.583333333333333,  0.398210920000000 ]    mass: 15.999400    reduced_to: 64  - 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