# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec972445-5926-4279-97d0-77bb60670871/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 HfO2 / P4_2/mnm (136) / materials id 776532](https://mdr.nims.go.jp/datasets/05f4c0a7-2930-465b-a15b-14cc6b8e16ef)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     4.810744040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.810744040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.198294960000000 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000  - symbol: Hf # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000  - symbol: O  # 3    coordinates: [  0.194900560000000,  0.805099440000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.305099440000000,  0.305099440000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.694900560000000,  0.694900560000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.805099440000000,  0.194900560000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.207868053607774,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.207868053607774,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.312666596579322 ] # c*unit_cell:  lattice:  - [     4.810744040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.810744040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.198294960000000 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.194900560000000,  0.805099440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.305099440000000,  0.305099440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.694900560000000,  0.694900560000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.805099440000000,  0.194900560000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6supercell:  lattice:  - [     9.621488080000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.621488080000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.793179840000001 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: O  # 33    coordinates: [  0.097450280000000,  0.402549720000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.597450280000000,  0.402549720000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.097450280000000,  0.902549720000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.597450280000000,  0.902549720000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.097450280000000,  0.402549720000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.597450280000000,  0.402549720000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.097450280000000,  0.902549720000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.597450280000000,  0.902549720000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.097450280000000,  0.402549720000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.597450280000000,  0.402549720000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 43    coordinates: [  0.097450280000000,  0.902549720000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 44    coordinates: [  0.597450280000000,  0.902549720000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 45    coordinates: [  0.097450280000000,  0.402549720000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.597450280000000,  0.402549720000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 47    coordinates: [  0.097450280000000,  0.902549720000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.597450280000000,  0.902549720000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 49    coordinates: [  0.152549720000000,  0.152549720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.652549720000000,  0.152549720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.152549720000000,  0.652549720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.652549720000000,  0.652549720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.152549720000000,  0.152549720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.652549720000000,  0.152549720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.152549720000000,  0.652549720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.652549720000000,  0.652549720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.152549720000000,  0.152549720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.652549720000000,  0.152549720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.152549720000000,  0.652549720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.652549720000000,  0.652549720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.152549720000000,  0.152549720000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.652549720000000,  0.152549720000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 63    coordinates: [  0.152549720000000,  0.652549720000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 64    coordinates: [  0.652549720000000,  0.652549720000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 65    coordinates: [  0.347450280000000,  0.347450280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.847450280000000,  0.347450280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.347450280000000,  0.847450280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.847450280000000,  0.847450280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.347450280000000,  0.347450280000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.847450280000000,  0.347450280000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.347450280000000,  0.847450280000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.847450280000000,  0.847450280000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.347450280000000,  0.347450280000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 74    coordinates: [  0.847450280000000,  0.347450280000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 75    coordinates: [  0.347450280000000,  0.847450280000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 76    coordinates: [  0.847450280000000,  0.847450280000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 77    coordinates: [  0.347450280000000,  0.347450280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 78    coordinates: [  0.847450280000000,  0.347450280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 79    coordinates: [  0.347450280000000,  0.847450280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 80    coordinates: [  0.847450280000000,  0.847450280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 81    coordinates: [  0.402549720000000,  0.097450280000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.902549720000000,  0.097450280000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.402549720000000,  0.597450280000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.902549720000000,  0.597450280000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.402549720000000,  0.097450280000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.902549720000000,  0.097450280000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.402549720000000,  0.597450280000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.902549720000000,  0.597450280000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.402549720000000,  0.097450280000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 90    coordinates: [  0.902549720000000,  0.097450280000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 91    coordinates: [  0.402549720000000,  0.597450280000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 92    coordinates: [  0.902549720000000,  0.597450280000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 93    coordinates: [  0.402549720000000,  0.097450280000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 94    coordinates: [  0.902549720000000,  0.097450280000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 95    coordinates: [  0.402549720000000,  0.597450280000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 96    coordinates: [  0.902549720000000,  0.597450280000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 81born_effective_charge:- # 1 (Hf)  - [  5.311172650000000,  0.619886270000000,  0.000000000000000 ]  - [  0.619886270000000,  5.311172650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.227068220000000 ]- # 2 (Hf)  - [  5.311172650000000, -0.619886270000000,  0.000000000000000 ]  - [ -0.619886270000000,  5.311172650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.227068220000000 ]- # 3 (O)  - [ -2.655586320000000,  1.327987800000000,  0.000000000000000 ]  - [  1.327987810000000, -2.655586320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.113534110000000 ]- # 4 (O)  - [ -2.655586320000000, -1.327987810000000,  0.000000000000000 ]  - [ -1.327987800000000, -2.655586320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.113534110000000 ]- # 5 (O)  - [ -2.655586320000000, -1.327987810000000,  0.000000000000000 ]  - [ -1.327987800000000, -2.655586320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.113534110000000 ]- # 6 (O)  - [ -2.655586320000000,  1.327987800000000,  0.000000000000000 ]  - [  1.327987810000000, -2.655586320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.113534110000000 ]dielectric_constant:  - [  4.532003850000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.532003850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.130306110000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1805442700000000, -0.0199628000000000,  0.0000000000000000 ]  - [   0.0266269500000000,  0.0016750900000000,  0.0000000000000000 ]  - [  -0.0158183200000000,  0.0016690700000000,  0.0000000000000000 ]  - [   0.0133411400000000,  0.0032474700000000,  0.0000000000000000 ]  - [  -0.0301614900000000,  0.0127828200000000, -0.0001177900000000 ]  - [   0.0097002200000000, -0.0005298400000000,  0.0000302900000000 ]  - [  -0.0081441800000000, -0.0005308400000000,  0.0000044200000000 ]  - [   0.0075957100000000,  0.0022746300000000,  0.0000049600000000 ]  - [  -0.0017743700000000, -0.0011224200000000,  0.0000000000000000 ]  - [   0.0019878600000000,  0.0000414600000000,  0.0000000000000000 ]  - [  -0.0021124900000000,  0.0000435700000000,  0.0000000000000000 ]  - [   0.0024766300000000,  0.0007235600000000,  0.0000000000000000 ]  - [  -0.0301614900000000,  0.0127828200000000,  0.0001177900000000 ]  - [   0.0097002200000000, -0.0005298400000000, -0.0000302900000000 ]  - [  -0.0081441800000000, -0.0005308400000000, -0.0000044200000000 ]  - [   0.0075957100000000,  0.0022746300000000, -0.0000049600000000 ]  - [   0.0153263400000000,  0.0193367100000000,  0.0299794100000000 ]  - [   0.0153660100000000, -0.0192689800000000, -0.0089360700000000 ]  - [   0.0152851500000000, -0.0193023700000000,  0.0090458400000000 ]  - [   0.0153286200000000,  0.0192322300000000, -0.0298869100000000 ]  - [   0.0000584000000000,  0.0000032500000000,  0.0037878300000000 ]  - [   0.0000763600000000, -0.0000125300000000, -0.0035621800000000 ]  - [   0.0000586900000000,  0.0000041500000000,  0.0035629000000000 ]  - 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