# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0d81ec0-3ff1-4bcd-a302-e4fa943645a3/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 771121](https://mdr.nims.go.jp/datasets/4e1c9f7b-3188-4b14-a1d7-ef7f0f5ca4cc)

## 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:  - [     7.663515390000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.869172480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.340868239999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.884039490000000,  0.750000000000000,  0.083169570000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.866937560000000,  0.750000000000000,  0.743837550000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.633062440000000,  0.250000000000000,  0.243837550000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.615960510000000,  0.250000000000000,  0.583169570000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.384039490000000,  0.750000000000000,  0.416830430000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.366937560000000,  0.750000000000000,  0.756162450000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.133062440000000,  0.250000000000000,  0.256162450000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.115960510000000,  0.250000000000000,  0.916830430000000 ]    mass: 138.905470  - symbol: Hf # 9    coordinates: [  0.878370160000000,  0.750000000000000,  0.429605830000000 ]    mass: 178.490000  - symbol: Hf # 10    coordinates: [  0.621629840000000,  0.250000000000000,  0.929605830000000 ]    mass: 178.490000  - symbol: Hf # 11    coordinates: [  0.378370160000000,  0.750000000000000,  0.070394170000000 ]    mass: 178.490000  - symbol: Hf # 12    coordinates: [  0.121629840000000,  0.250000000000000,  0.570394170000000 ]    mass: 178.490000  - symbol: O  # 13    coordinates: [  0.892276020000000,  0.250000000000000,  0.172814200000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.908434190000000,  0.250000000000000,  0.467287600000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.912660390000000,  0.250000000000000,  0.651830890000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.849891050000000,  0.250000000000000,  0.998240750000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.713248800000000,  0.750000000000000,  0.332466470000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.786751200000000,  0.250000000000000,  0.832466470000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.650108950000000,  0.750000000000000,  0.498240750000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.587339610000000,  0.750000000000000,  0.151830890000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.591565810000000,  0.750000000000000,  0.967287600000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.607723980000000,  0.750000000000000,  0.672814200000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.392276020000000,  0.250000000000000,  0.327185800000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.408434190000000,  0.250000000000000,  0.032712400000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.412660390000000,  0.250000000000000,  0.848169110000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.349891050000000,  0.250000000000000,  0.501759250000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.213248800000000,  0.750000000000000,  0.167533530000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.286751200000000,  0.250000000000000,  0.667533530000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.150108950000000,  0.750000000000000,  0.001759250000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.087339610000000,  0.750000000000000,  0.348169110000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.091565810000000,  0.750000000000000,  0.532712400000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.107723980000000,  0.750000000000000,  0.827185800000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.130488418057447,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.258453197723561,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.061196258687904 ] # c*unit_cell:  lattice:  - [     7.663515390000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.869172480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.340868239999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.884039490000000,  0.750000000000000,  0.083169570000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.866937560000000,  0.750000000000000,  0.743837550000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.633062440000000,  0.250000000000000,  0.243837550000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.615960510000000,  0.250000000000000,  0.583169570000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.384039490000000,  0.750000000000000,  0.416830430000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.366937560000000,  0.750000000000000,  0.756162450000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.133062440000000,  0.250000000000000,  0.256162450000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.115960510000000,  0.250000000000000,  0.916830430000000 ]    mass: 138.905470    reduced_to: 8  - symbol: Hf # 9    coordinates: [  0.878370160000000,  0.750000000000000,  0.429605830000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 10    coordinates: [  0.621629840000000,  0.250000000000000,  0.929605830000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 11    coordinates: [  0.378370160000000,  0.750000000000000,  0.070394170000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 12    coordinates: [  0.121629840000000,  0.250000000000000,  0.570394170000000 ]    mass: 178.490000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.892276020000000,  0.250000000000000,  0.172814200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.908434190000000,  0.250000000000000,  0.467287600000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.912660390000000,  0.250000000000000,  0.651830890000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.849891050000000,  0.250000000000000,  0.998240750000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.713248800000000,  0.750000000000000,  0.332466470000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.786751200000000,  0.250000000000000,  0.832466470000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.650108950000000,  0.750000000000000,  0.498240750000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.587339610000000,  0.750000000000000,  0.151830890000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.591565810000000,  0.750000000000000,  0.967287600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.607723980000000,  0.750000000000000,  0.672814200000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.392276020000000,  0.250000000000000,  0.327185800000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.408434190000000,  0.250000000000000,  0.032712400000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.412660390000000,  0.250000000000000,  0.848169110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.349891050000000,  0.250000000000000,  0.501759250000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.213248800000000,  0.750000000000000,  0.167533530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.286751200000000,  0.250000000000000,  0.667533530000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.150108950000000,  0.750000000000000,  0.001759250000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.087339610000000,  0.750000000000000,  0.348169110000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.091565810000000,  0.750000000000000,  0.532712400000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.107723980000000,  0.750000000000000,  0.827185800000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     7.663515390000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.607517440000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.340868239999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.884039490000000,  0.250000000000000,  0.083169570000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.884039490000000,  0.583333333333333,  0.083169570000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.884039490000000,  0.916666666666667,  0.083169570000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.866937560000000,  0.250000000000000,  0.743837550000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.866937560000000,  0.583333333333333,  0.743837550000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 6    coordinates: [  0.866937560000000,  0.916666666666667,  0.743837550000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 7    coordinates: [  0.633062440000000,  0.083333333333333,  0.243837550000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.633062440000000,  0.416666666666667,  0.243837550000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.633062440000000,  0.750000000000000,  0.243837550000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 10    coordinates: [  0.615960510000000,  0.083333333333333,  0.583169570000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.615960510000000,  0.416666666666667,  0.583169570000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 12    coordinates: [  0.615960510000000,  0.750000000000000,  0.583169570000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 13    coordinates: [  0.384039490000000,  0.250000000000000,  0.416830430000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.384039490000000,  0.583333333333333,  0.416830430000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 15    coordinates: [  0.384039490000000,  0.916666666666667,  0.416830430000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 16    coordinates: [  0.366937560000000,  0.250000000000000,  0.756162450000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 17    coordinates: [  0.366937560000000,  0.583333333333333,  0.756162450000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 18    coordinates: [  0.366937560000000,  0.916666666666667,  0.756162450000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 19    coordinates: [  0.133062440000000,  0.083333333333333,  0.256162450000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.133062440000000,  0.416666666666667,  0.256162450000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 21    coordinates: [  0.133062440000000,  0.750000000000000,  0.256162450000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 22    coordinates: [  0.115960510000000,  0.083333333333333,  0.916830430000000 ]    mass: 138.905470    reduced_to: 22  - symbol: La # 23    coordinates: [  0.115960510000000,  0.416666666666667,  0.916830430000000 ]    mass: 138.905470    reduced_to: 22  - symbol: La # 24    coordinates: [  0.115960510000000,  0.750000000000000,  0.916830430000000 ]    mass: 138.905470    reduced_to: 22  - symbol: Hf # 25    coordinates: [  0.878370160000000,  0.250000000000000,  0.429605830000000 ]    mass: 178.490000    reduced_to: 25  - symbol: Hf # 26    coordinates: [  0.878370160000000,  0.583333333333333,  0.429605830000000 ]    mass: 178.490000    reduced_to: 25  - symbol: Hf # 27    coordinates: [  0.878370160000000,  0.916666666666667,  0.429605830000000 ]    mass: 178.490000    reduced_to: 25  - symbol: Hf # 28    coordinates: [  0.621629840000000,  0.083333333333333,  0.929605830000000 ]    mass: 178.490000    reduced_to: 28  - symbol: Hf # 29    coordinates: [  0.621629840000000,  0.416666666666667,  0.929605830000000 ]    mass: 178.490000    reduced_to: 28  - symbol: Hf # 30    coordinates: [  0.621629840000000,  0.750000000000000,  0.929605830000000 ]    mass: 178.490000    reduced_to: 28  - symbol: Hf # 31    coordinates: [  0.378370160000000,  0.250000000000000,  0.070394170000000 ]    mass: 178.490000    reduced_to: 31  - symbol: Hf # 32    coordinates: [  0.378370160000000,  0.583333333333333,  0.070394170000000 ]    mass: 178.490000    reduced_to: 31  - symbol: Hf # 33    coordinates: [  0.378370160000000,  0.916666666666667,  0.070394170000000 ]    mass: 178.490000    reduced_to: 31  - symbol: Hf # 34    coordinates: [  0.121629840000000,  0.083333333333333,  0.570394170000000 ]    mass: 178.490000    reduced_to: 34  - symbol: Hf # 35    coordinates: [  0.121629840000000,  0.416666666666667,  0.570394170000000 ]    mass: 178.490000    reduced_to: 34  - symbol: Hf # 36    coordinates: [  0.121629840000000,  0.750000000000000,  0.570394170000000 ]    mass: 178.490000    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.892276020000000,  0.083333333333333,  0.172814200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.892276020000000,  0.416666666666667,  0.172814200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.892276020000000,  0.750000000000000,  0.172814200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.908434190000000,  0.083333333333333,  0.467287600000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.908434190000000,  0.416666666666667,  0.467287600000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.908434190000000,  0.750000000000000,  0.467287600000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.912660390000000,  0.083333333333333,  0.651830890000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.912660390000000,  0.416666666666667,  0.651830890000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.912660390000000,  0.750000000000000,  0.651830890000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.849891050000000,  0.083333333333333,  0.998240750000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.849891050000000,  0.416666666666667,  0.998240750000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.849891050000000,  0.750000000000000,  0.998240750000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.713248800000000,  0.250000000000000,  0.332466470000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.713248800000000,  0.583333333333333,  0.332466470000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.713248800000000,  0.916666666666667,  0.332466470000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.786751200000000,  0.083333333333333,  0.832466470000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.786751200000000,  0.416666666666667,  0.832466470000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.786751200000000,  0.750000000000000,  0.832466470000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.650108950000000,  0.250000000000000,  0.498240750000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.650108950000000,  0.583333333333333,  0.498240750000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.650108950000000,  0.916666666666667,  0.498240750000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.587339610000000,  0.250000000000000,  0.151830890000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.587339610000000,  0.583333333333333,  0.151830890000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.587339610000000,  0.916666666666667,  0.151830890000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.591565810000000,  0.250000000000000,  0.967287600000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.591565810000000,  0.583333333333333,  0.967287600000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.591565810000000,  0.916666666666667,  0.967287600000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.607723980000000,  0.250000000000000,  0.672814200000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.607723980000000,  0.583333333333333,  0.672814200000000 ]    mass: 15.999400    reduced_to: 64  - 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