# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a534819e-0398-45f5-bd4f-f963175827d0/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 HfPbO3 / Pbam (55) / materials id 22734](https://mdr.nims.go.jp/datasets/b417e08d-f723-437c-b894-fecec8901ae1)

## 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: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.815209360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.660423470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.133388780000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.770940300000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.229059700000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.229059700000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.770940300000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.793233550000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.206766450000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.206766450000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.793233550000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.473472290000000,  0.760079180000000,  0.720296680000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.973472290000000,  0.739920820000000,  0.279703320000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.526527710000000,  0.239920820000000,  0.720296680000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.026527710000000,  0.260079180000000,  0.279703320000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.526527710000000,  0.239920820000000,  0.279703320000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.026527710000000,  0.260079180000000,  0.720296680000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.473472290000000,  0.760079180000000,  0.279703320000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.973472290000000,  0.739920820000000,  0.720296680000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.706669760000000,  0.904005030000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.206669760000000,  0.595994970000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.293330240000000,  0.095994970000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.793330240000000,  0.404005030000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.729292730000000,  0.844779150000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.229292730000000,  0.655220850000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.270707270000000,  0.155220850000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.770707270000000,  0.344779150000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Hf # 25    coordinates: [  0.256259820000000,  0.624358760000000,  0.750322880000000 ]    mass: 178.490000  - symbol: Hf # 26    coordinates: [  0.756259820000000,  0.875641240000000,  0.249677120000000 ]    mass: 178.490000  - symbol: Hf # 27    coordinates: [  0.743740180000000,  0.375641240000000,  0.750322880000000 ]    mass: 178.490000  - symbol: Hf # 28    coordinates: [  0.243740180000000,  0.124358760000000,  0.249677120000000 ]    mass: 178.490000  - symbol: Hf # 29    coordinates: [  0.743740180000000,  0.375641240000000,  0.249677120000000 ]    mass: 178.490000  - symbol: Hf # 30    coordinates: [  0.243740180000000,  0.124358760000000,  0.750322880000000 ]    mass: 178.490000  - symbol: Hf # 31    coordinates: [  0.256259820000000,  0.624358760000000,  0.249677120000000 ]    mass: 178.490000  - symbol: Hf # 32    coordinates: [  0.756259820000000,  0.875641240000000,  0.750322880000000 ]    mass: 178.490000  - symbol: Pb # 33    coordinates: [  0.208437940000000,  0.376368220000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Pb # 34    coordinates: [  0.708437940000000,  0.123631780000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Pb # 35    coordinates: [  0.791562060000000,  0.623631780000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Pb # 36    coordinates: [  0.291562060000000,  0.876368220000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Pb # 37    coordinates: [  0.213974650000000,  0.371390140000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 38    coordinates: [  0.713974650000000,  0.128609860000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 39    coordinates: [  0.786025350000000,  0.628609860000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 40    coordinates: [  0.286025350000000,  0.871390140000000,  0.500000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.171962854317596,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.085760178656702,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.122949981495905 ] # c*unit_cell:  lattice:  - [     5.815209360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.660423470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.133388780000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.770940300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.229059700000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.229059700000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.770940300000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.793233550000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.206766450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.206766450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.793233550000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.473472290000000,  0.760079180000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.973472290000000,  0.739920820000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.526527710000000,  0.239920820000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.026527710000000,  0.260079180000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.526527710000000,  0.239920820000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.026527710000000,  0.260079180000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.473472290000000,  0.760079180000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.973472290000000,  0.739920820000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.706669760000000,  0.904005030000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.206669760000000,  0.595994970000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.293330240000000,  0.095994970000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.793330240000000,  0.404005030000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.729292730000000,  0.844779150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.229292730000000,  0.655220850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.270707270000000,  0.155220850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.770707270000000,  0.344779150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Hf # 25    coordinates: [  0.256259820000000,  0.624358760000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 25  - symbol: Hf # 26    coordinates: [  0.756259820000000,  0.875641240000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 26  - symbol: Hf # 27    coordinates: [  0.743740180000000,  0.375641240000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 27  - symbol: Hf # 28    coordinates: [  0.243740180000000,  0.124358760000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 28  - symbol: Hf # 29    coordinates: [  0.743740180000000,  0.375641240000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 29  - symbol: Hf # 30    coordinates: [  0.243740180000000,  0.124358760000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 30  - symbol: Hf # 31    coordinates: [  0.256259820000000,  0.624358760000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 31  - symbol: Hf # 32    coordinates: [  0.756259820000000,  0.875641240000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 32  - symbol: Pb # 33    coordinates: [  0.208437940000000,  0.376368220000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.708437940000000,  0.123631780000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 34  - symbol: Pb # 35    coordinates: [  0.791562060000000,  0.623631780000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 35  - symbol: Pb # 36    coordinates: [  0.291562060000000,  0.876368220000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 36  - symbol: Pb # 37    coordinates: [  0.213974650000000,  0.371390140000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 38    coordinates: [  0.713974650000000,  0.128609860000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 38  - symbol: Pb # 39    coordinates: [  0.786025350000000,  0.628609860000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 39  - symbol: Pb # 40    coordinates: [  0.286025350000000,  0.871390140000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 40supercell:  lattice:  - [    11.630418720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.660423470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.133388780000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.500000000000000,  0.770940300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.500000000000000,  0.770940300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.229059700000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.229059700000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.229059700000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.500000000000000,  0.229059700000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.770940300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.770940300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.793233550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.793233550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.206766450000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.206766450000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.206766450000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.206766450000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.793233550000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.793233550000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.236736145000000,  0.760079180000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.736736145000000,  0.760079180000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.486736145000000,  0.739920820000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.986736145000000,  0.739920820000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.263263855000000,  0.239920820000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.763263855000000,  0.239920820000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.013263855000000,  0.260079180000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.513263855000000,  0.260079180000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.263263855000000,  0.239920820000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.763263855000000,  0.239920820000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.013263855000000,  0.260079180000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.513263855000000,  0.260079180000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.236736145000000,  0.760079180000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.736736145000000,  0.760079180000000,  0.279703320000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.486736145000000,  0.739920820000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.986736145000000,  0.739920820000000,  0.720296680000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.353334880000000,  0.904005030000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.853334880000000,  0.904005030000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.103334880000000,  0.595994970000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.603334880000000,  0.595994970000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.146665120000000,  0.095994970000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.646665120000000,  0.095994970000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.396665120000000,  0.404005030000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.896665120000000,  0.404005030000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.364646365000000,  0.844779150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.864646365000000,  0.844779150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.114646365000000,  0.655220850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.614646365000000,  0.655220850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.135353635000000,  0.155220850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.635353635000000,  0.155220850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.385353635000000,  0.344779150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.885353635000000,  0.344779150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Hf # 49    coordinates: [  0.128129910000000,  0.624358760000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 49  - symbol: Hf # 50    coordinates: [  0.628129910000000,  0.624358760000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 49  - symbol: Hf # 51    coordinates: [  0.378129910000000,  0.875641240000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 51  - symbol: Hf # 52    coordinates: [  0.878129910000000,  0.875641240000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 51  - symbol: Hf # 53    coordinates: [  0.371870090000000,  0.375641240000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 53  - symbol: Hf # 54    coordinates: [  0.871870090000000,  0.375641240000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 53  - symbol: Hf # 55    coordinates: [  0.121870090000000,  0.124358760000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 55  - symbol: Hf # 56    coordinates: [  0.621870090000000,  0.124358760000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 55  - symbol: Hf # 57    coordinates: [  0.371870090000000,  0.375641240000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 57  - symbol: Hf # 58    coordinates: [  0.871870090000000,  0.375641240000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 57  - symbol: Hf # 59    coordinates: [  0.121870090000000,  0.124358760000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 59  - symbol: Hf # 60    coordinates: [  0.621870090000000,  0.124358760000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 59  - symbol: Hf # 61    coordinates: [  0.128129910000000,  0.624358760000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 61  - symbol: Hf # 62    coordinates: [  0.628129910000000,  0.624358760000000,  0.249677120000000 ]    mass: 178.490000    reduced_to: 61  - symbol: Hf # 63    coordinates: [  0.378129910000000,  0.875641240000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 63  - symbol: Hf # 64    coordinates: [  0.878129910000000,  0.875641240000000,  0.750322880000000 ]    mass: 178.490000    reduced_to: 63  - symbol: Pb # 65    coordinates: [  0.104218970000000,  0.376368220000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 66    coordinates: [  0.604218970000000,  0.376368220000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 65  - 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