# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b012c760-2071-46d5-9515-14917dc870d8/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 PbF2 / Fm-3m (225) / materials id 315](https://mdr.nims.go.jp/datasets/acc82c86-f753-41e8-8e9a-628b2f7b91b3)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.946449895000000,     2.946449895000000 ] # a  - [     2.946449895000000,     0.000000000000000,     2.946449895000000 ] # b  - [     2.946449895000000,     2.946449895000000,     0.000000000000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403  - symbol: Pb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [    -0.169695741593461,     0.169695741593461,     0.169695741593461 ] # a*  - [     0.169695741593461,    -0.169695741593461,     0.169695741593461 ] # b*  - [     0.169695741593461,     0.169695741593461,    -0.169695741593461 ] # c*unit_cell:  lattice:  - [     5.892899790000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.892899790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.892899790000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: Pb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 9supercell:  lattice:  - [    11.785799580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.785799580000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.785799580000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 17    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 21    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 22    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 23    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 24    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 25    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 26    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 27    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 28    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 29    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 30    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 31    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 32    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 34    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 36    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 37    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 38    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 39    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 40    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 49    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 50    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 51    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 52    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 53    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 54    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 55    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 56    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 57    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 59    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 60    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 61    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 62    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 63    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 64    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: Pb # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 65born_effective_charge:- # 1 (F)  - [ -1.606712720000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.606712720000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.606712720000000 ]- # 2 (F)  - [ -1.606712720000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.606712720000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.606712720000000 ]- # 3 (Pb)  - [  3.213425440000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.213425440000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.213425440000000 ]dielectric_constant:  - [  3.399957590000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.399957590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.399957590000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0281033200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0014558700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002926700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009706600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002926700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009706600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0010006300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002969700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0028011000000000, -0.0014244100000000, -0.0000181100000000 ]  - [   0.0010245000000000,  0.0002527200000000,  0.0000007500000000 ]  - [  -0.0005727000000000,  0.0002522700000000, -0.0000001800000000 ]  - [   0.0005586400000000,  0.0002679900000000, -0.0000000700000000 ]  - [  -0.0028011000000000,  0.0014244100000000,  0.0000181100000000 ]  - [   0.0010245000000000, -0.0002527200000000, -0.0000007500000000 ]  - [  -0.0005727000000000, -0.0002522700000000,  0.0000001800000000 ]  - [   0.0005586400000000, -0.0002679900000000,  0.0000000700000000 ]  - [  -0.0028968400000000,  0.0015940100000000,  0.0015940100000000 ]  - [   0.0008786600000000, -0.0003015900000000, -0.0003015900000000 ]  - [  -0.0028827800000000,  0.0015865000000000, -0.0015865000000000 ]  - [   0.0008800500000000, -0.0003026200000000,  0.0003026200000000 ]  - [  -0.0028827800000000, -0.0015865000000000,  0.0015865000000000 ]  - [   0.0008800500000000,  0.0003026200000000, -0.0003026200000000 ]  - [  -0.0028968400000000, -0.0015940100000000, -0.0015940100000000 ]  - [   0.0008786600000000,  0.0003015900000000,  0.0003015900000000 ]  - [  -0.0028011000000000, -0.0000181100000000, -0.0014244100000000 ]  - [   0.0010245000000000,  0.0000007500000000,  0.0002527200000000 ]  - [  -0.0028011000000000,  0.0000181100000000,  0.0014244100000000 ]  - [   0.0010245000000000, -0.0000007500000000, -0.0002527200000000 ]  - [  -0.0005727000000000, -0.0000001800000000,  0.0002522700000000 ]  - [   0.0005586400000000, -0.0000000700000000,  0.0002679900000000 ]  - [  -0.0005727000000000,  0.0000001800000000, -0.0002522700000000 ]  - [   0.0005586400000000,  0.0000000700000000, -0.0002679900000000 ]  - [   0.0010480000000000, -0.0015932600000000, -0.0013193100000000 ]  - [   0.0010417100000000, -0.0015873900000000,  0.0013142000000000 ]  - [  -0.0000022500000000,  0.0003011500000000,  0.0000155600000000 ]  - [  -0.0000040500000000,  0.0003032600000000, -0.0000175000000000 ]  - [   0.0010480000000000,  0.0015932600000000,  0.0013193100000000 ]  - [   0.0010417100000000,  0.0015873900000000, -0.0013142000000000 ]  - 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