# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4ade76e-7b71-4d9d-baaf-f9b74e2830a9/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 / Pba2 (32) / materials id 669414](https://mdr.nims.go.jp/datasets/bdfe8c84-66e7-470c-9aef-9e752693dbe0)

## 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: "Pba2"  number: 32  Hall_symbol: "P 2 -2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.815258180000000,     0.000000020000000,     0.000000000000000 ] # a  - [     0.000000050000000,    11.660393630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.133387210000000 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.256255480000000,  0.624354260000000,  0.255676310000000 ]    mass: 178.490000  - symbol: Hf # 2    coordinates: [  0.243744520000000,  0.124354260000000,  0.255676310000000 ]    mass: 178.490000  - symbol: Hf # 3    coordinates: [  0.743747340000000,  0.375645180000000,  0.756318040000000 ]    mass: 178.490000  - symbol: Hf # 4    coordinates: [  0.243747340000000,  0.124354830000000,  0.756318040000000 ]    mass: 178.490000  - symbol: Hf # 5    coordinates: [  0.756255480000000,  0.875645740000000,  0.255676310000000 ]    mass: 178.490000  - symbol: Hf # 6    coordinates: [  0.256252660000000,  0.624354820000000,  0.756318040000000 ]    mass: 178.490000  - symbol: Hf # 7    coordinates: [  0.756252660000000,  0.875645170000000,  0.756318040000000 ]    mass: 178.490000  - symbol: Hf # 8    coordinates: [  0.743744520000000,  0.375645740000000,  0.255676310000000 ]    mass: 178.490000  - symbol: Pb # 9    coordinates: [  0.208421740000000,  0.376355460000000,  0.005987180000000 ]    mass: 207.200000  - symbol: Pb # 10    coordinates: [  0.213979690000000,  0.371384260000000,  0.505980890000000 ]    mass: 207.200000  - symbol: Pb # 11    coordinates: [  0.291578250000000,  0.876355460000000,  0.005987180000000 ]    mass: 207.200000  - symbol: Pb # 12    coordinates: [  0.791578260000000,  0.623644540000000,  0.005987180000000 ]    mass: 207.200000  - symbol: Pb # 13    coordinates: [  0.708421750000000,  0.123644540000000,  0.005987180000000 ]    mass: 207.200000  - symbol: Pb # 14    coordinates: [  0.286020310000000,  0.871384250000000,  0.505980890000000 ]    mass: 207.200000  - symbol: Pb # 15    coordinates: [  0.713979690000000,  0.128615750000000,  0.505980890000000 ]    mass: 207.200000  - symbol: Pb # 16    coordinates: [  0.786020310000000,  0.628615740000000,  0.505980890000000 ]    mass: 207.200000  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.776924620000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.229303310000000,  0.655218820000000,  0.006002520000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.206654360000000,  0.596000480000000,  0.506001030000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.973448210000000,  0.739914250000000,  0.726314060000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.799245410000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.793345640000000,  0.403999520000000,  0.506001030000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.526551780000000,  0.239914250000000,  0.726314060000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.526527120000000,  0.239923450000000,  0.285705610000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.799245410000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.729303320000000,  0.844781180000000,  0.006002520000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.706654360000000,  0.903999520000000,  0.506001030000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.026527120000000,  0.260076550000000,  0.285705610000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.776924620000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.212764060000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.473448220000000,  0.760085750000000,  0.726314060000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.235094690000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.026551790000000,  0.260085750000000,  0.726314060000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.473472880000000,  0.760076550000000,  0.285705610000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.770696690000000,  0.344781180000000,  0.006002520000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.293345640000000,  0.096000480000000,  0.506001030000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.270696680000000,  0.155218820000000,  0.006002520000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.235094690000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.973472880000000,  0.739923450000000,  0.285705610000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.212764060000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.171961410662596,    -0.000000000737374,     0.000000000000000 ] # a*  - [    -0.000000000294950,     0.085760398124742,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.122950005229125 ] # c*unit_cell:  lattice:  - [     5.815258180000000,     0.000000020000000,     0.000000000000000 ] # a  - [     0.000000050000000,    11.660393630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.133387210000000 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.256255480000000,  0.624354260000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 2    coordinates: [  0.243744520000000,  0.124354260000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 3    coordinates: [  0.743747340000000,  0.375645180000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 4    coordinates: [  0.243747340000000,  0.124354830000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 5    coordinates: [  0.756255480000000,  0.875645740000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 5  - symbol: Hf # 6    coordinates: [  0.256252660000000,  0.624354820000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 6  - symbol: Hf # 7    coordinates: [  0.756252660000000,  0.875645170000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 8    coordinates: [  0.743744520000000,  0.375645740000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 8  - symbol: Pb # 9    coordinates: [  0.208421740000000,  0.376355460000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.213979690000000,  0.371384260000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.291578250000000,  0.876355460000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.791578260000000,  0.623644540000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 12  - symbol: Pb # 13    coordinates: [  0.708421750000000,  0.123644540000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.286020310000000,  0.871384250000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 14  - symbol: Pb # 15    coordinates: [  0.713979690000000,  0.128615750000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 16    coordinates: [  0.786020310000000,  0.628615740000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.776924620000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.229303310000000,  0.655218820000000,  0.006002520000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.206654360000000,  0.596000480000000,  0.506001030000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.973448210000000,  0.739914250000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.799245410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.793345640000000,  0.403999520000000,  0.506001030000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.526551780000000,  0.239914250000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.526527120000000,  0.239923450000000,  0.285705610000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.799245410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.729303320000000,  0.844781180000000,  0.006002520000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.706654360000000,  0.903999520000000,  0.506001030000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.026527120000000,  0.260076550000000,  0.285705610000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.776924620000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.212764060000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.473448220000000,  0.760085750000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.235094690000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.026551790000000,  0.260085750000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.473472880000000,  0.760076550000000,  0.285705610000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.770696690000000,  0.344781180000000,  0.006002520000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.293345640000000,  0.096000480000000,  0.506001030000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.270696680000000,  0.155218820000000,  0.006002520000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.235094690000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.973472880000000,  0.739923450000000,  0.285705610000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.212764060000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    11.630516360000000,     0.000000040000000,     0.000000000000000 ] # a  - [     0.000000050000000,    11.660393630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.133387210000000 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.128127740000000,  0.624354260000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 2    coordinates: [  0.628127740000000,  0.624354260000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 3    coordinates: [  0.121872260000000,  0.124354260000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 4    coordinates: [  0.621872260000000,  0.124354260000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 5    coordinates: [  0.371873670000000,  0.375645180000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 5  - symbol: Hf # 6    coordinates: [  0.871873670000000,  0.375645180000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 5  - symbol: Hf # 7    coordinates: [  0.121873670000000,  0.124354830000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 8    coordinates: [  0.621873670000000,  0.124354830000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 9    coordinates: [  0.378127740000000,  0.875645740000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 10    coordinates: [  0.878127740000000,  0.875645740000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 11    coordinates: [  0.128126330000000,  0.624354820000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 12    coordinates: [  0.628126330000000,  0.624354820000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 13    coordinates: [  0.378126330000000,  0.875645170000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 14    coordinates: [  0.878126330000000,  0.875645170000000,  0.756318040000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 15    coordinates: [  0.371872260000000,  0.375645740000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 15  - symbol: Hf # 16    coordinates: [  0.871872260000000,  0.375645740000000,  0.255676310000000 ]    mass: 178.490000    reduced_to: 15  - symbol: Pb # 17    coordinates: [  0.104210870000000,  0.376355460000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.604210870000000,  0.376355460000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 19    coordinates: [  0.106989845000000,  0.371384260000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.606989845000000,  0.371384260000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 21    coordinates: [  0.145789125000000,  0.876355460000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 22    coordinates: [  0.645789125000000,  0.876355460000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 23    coordinates: [  0.395789130000000,  0.623644540000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 24    coordinates: [  0.895789130000000,  0.623644540000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 25    coordinates: [  0.354210875000000,  0.123644540000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.854210875000000,  0.123644540000000,  0.005987180000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 27    coordinates: [  0.143010155000000,  0.871384250000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 28    coordinates: [  0.643010155000000,  0.871384250000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 29    coordinates: [  0.356989845000000,  0.128615750000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 30    coordinates: [  0.856989845000000,  0.128615750000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 31    coordinates: [  0.393010155000000,  0.628615740000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 32    coordinates: [  0.893010155000000,  0.628615740000000,  0.505980890000000 ]    mass: 207.200000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.776924620000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.776924620000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.114651655000000,  0.655218820000000,  0.006002520000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.614651655000000,  0.655218820000000,  0.006002520000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.103327180000000,  0.596000480000000,  0.506001030000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.603327180000000,  0.596000480000000,  0.506001030000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.486724105000000,  0.739914250000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.986724105000000,  0.739914250000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.799245410000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.799245410000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.396672820000000,  0.403999520000000,  0.506001030000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.896672820000000,  0.403999520000000,  0.506001030000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.263275890000000,  0.239914250000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.763275890000000,  0.239914250000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.263263560000000,  0.239923450000000,  0.285705610000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.763263560000000,  0.239923450000000,  0.285705610000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.799245410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.799245410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.364651660000000,  0.844781180000000,  0.006002520000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.864651660000000,  0.844781180000000,  0.006002520000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.353327180000000,  0.903999520000000,  0.506001030000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.853327180000000,  0.903999520000000,  0.506001030000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.013263560000000,  0.260076550000000,  0.285705610000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.513263560000000,  0.260076550000000,  0.285705610000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.250000000000000,  0.500000000000000,  0.776924620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.750000000000000,  0.500000000000000,  0.776924620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.212764060000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.212764060000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.236724110000000,  0.760085750000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.736724110000000,  0.760085750000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.235094690000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.235094690000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.013275895000000,  0.260085750000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.513275895000000,  0.260085750000000,  0.726314060000000 ]    mass: 15.999400    reduced_to: 65  - 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