# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/075b1d80-3647-41cd-9bcf-3b39d51749ee/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 Ga2HgO4 / Fd-3m (227) / materials id 755239](https://mdr.nims.go.jp/datasets/f0566c0f-65a9-4107-a647-0eaf2e406d1c)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.356974730000000,     4.356974730000000 ] # a  - [     4.356974730000000,     0.000000000000000,     4.356974730000000 ] # b  - [     4.356974730000000,     4.356974730000000,     0.000000000000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 2    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 3    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Hg # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 200.590000  - symbol: O  # 7    coordinates: [  0.354983760000000,  0.935048720000000,  0.354983760000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.354983760000000,  0.354983760000000,  0.935048720000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.895016240000000,  0.895016240000000,  0.895016240000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.314951280000000,  0.895016240000000,  0.895016240000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.935048720000000,  0.354983760000000,  0.354983760000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.354983760000000,  0.354983760000000,  0.354983760000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.895016240000000,  0.895016240000000,  0.314951280000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.895016240000000,  0.314951280000000,  0.895016240000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.114758526497123,     0.114758526497123,     0.114758526497123 ] # a*  - [     0.114758526497123,    -0.114758526497123,     0.114758526497123 ] # b*  - [     0.114758526497123,     0.114758526497123,    -0.114758526497123 ] # c*unit_cell:  lattice:  - [     8.713949460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.713949460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.713949460000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 6    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 7    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 8    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 9    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 10    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 11    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 12    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 13    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 14    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 15    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 16    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Hg # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 17  - symbol: Hg # 18    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 18  - symbol: Hg # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 17  - symbol: Hg # 20    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 18  - symbol: Hg # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 17  - symbol: Hg # 22    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 18  - symbol: Hg # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 17  - symbol: Hg # 24    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.645016240000000,  0.854983760000000,  0.145016240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.645016240000000,  0.645016240000000,  0.354983760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.395016240000000,  0.895016240000000,  0.395016240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.395016240000000,  0.104983760000000,  0.604983760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.854983760000000,  0.645016240000000,  0.145016240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.854983760000000,  0.854983760000000,  0.354983760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.604983760000000,  0.104983760000000,  0.395016240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.604983760000000,  0.895016240000000,  0.604983760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.645016240000000,  0.354983760000000,  0.645016240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.645016240000000,  0.145016240000000,  0.854983760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.395016240000000,  0.395016240000000,  0.895016240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.395016240000000,  0.604983760000000,  0.104983760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.854983760000000,  0.145016240000000,  0.645016240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.854983760000000,  0.354983760000000,  0.854983760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.604983760000000,  0.604983760000000,  0.895016240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.604983760000000,  0.395016240000000,  0.104983760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.145016240000000,  0.854983760000000,  0.645016240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.145016240000000,  0.645016240000000,  0.854983760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.895016240000000,  0.895016240000000,  0.895016240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.895016240000000,  0.104983760000000,  0.104983760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.354983760000000,  0.645016240000000,  0.645016240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.354983760000000,  0.854983760000000,  0.854983760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.104983760000000,  0.104983760000000,  0.895016240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.104983760000000,  0.895016240000000,  0.104983760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.145016240000000,  0.354983760000000,  0.145016240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.145016240000000,  0.145016240000000,  0.354983760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.895016240000000,  0.395016240000000,  0.395016240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.895016240000000,  0.604983760000000,  0.604983760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.354983760000000,  0.145016240000000,  0.145016240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.354983760000000,  0.354983760000000,  0.354983760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.104983760000000,  0.604983760000000,  0.395016240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.104983760000000,  0.395016240000000,  0.604983760000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     8.713949460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.713949460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.713949460000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 6    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 7    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 8    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 9    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 10    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 11    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 12    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 13    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 14    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 15    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 16    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Hg # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 17  - symbol: Hg # 18    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 18  - symbol: Hg # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 17  - symbol: Hg # 20    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 18  - symbol: Hg # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 17  - symbol: Hg # 22    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 18  - symbol: Hg # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 17  - symbol: Hg # 24    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.645016240000000,  0.854983760000000,  0.145016240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.645016240000000,  0.645016240000000,  0.354983760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.395016240000000,  0.895016240000000,  0.395016240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.395016240000000,  0.104983760000000,  0.604983760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.854983760000000,  0.645016240000000,  0.145016240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.854983760000000,  0.854983760000000,  0.354983760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.604983760000000,  0.104983760000000,  0.395016240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.604983760000000,  0.895016240000000,  0.604983760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.645016240000000,  0.354983760000000,  0.645016240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.645016240000000,  0.145016240000000,  0.854983760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.395016240000000,  0.395016240000000,  0.895016240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.395016240000000,  0.604983760000000,  0.104983760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.854983760000000,  0.145016240000000,  0.645016240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.854983760000000,  0.354983760000000,  0.854983760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.604983760000000,  0.604983760000000,  0.895016240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.604983760000000,  0.395016240000000,  0.104983760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.145016240000000,  0.854983760000000,  0.645016240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.145016240000000,  0.645016240000000,  0.854983760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.895016240000000,  0.895016240000000,  0.895016240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.895016240000000,  0.104983760000000,  0.104983760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.354983760000000,  0.645016240000000,  0.645016240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.354983760000000,  0.854983760000000,  0.854983760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.104983760000000,  0.104983760000000,  0.895016240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.104983760000000,  0.895016240000000,  0.104983760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.145016240000000,  0.354983760000000,  0.145016240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.145016240000000,  0.145016240000000,  0.354983760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.895016240000000,  0.395016240000000,  0.395016240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.895016240000000,  0.604983760000000,  0.604983760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.354983760000000,  0.145016240000000,  0.145016240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.354983760000000,  0.354983760000000,  0.354983760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.104983760000000,  0.604983760000000,  0.395016240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.104983760000000,  0.395016240000000,  0.604983760000000 ]    mass: 15.999400    reduced_to: 32displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1387837900000000, -0.0225779400000000, -0.0225779400000000 ]  - [   0.0034058200000000, -0.0000048900000000,  0.0000066700000000 ]  - [   0.0000380000000000,  0.0008050100000000, -0.0000049700000000 ]  - [   0.0067107400000000, -0.0002413700000000,  0.0268812000000000 ]  - [  -0.0016278700000000, -0.0000772600000000, -0.0000772600000000 ]  - [   0.0034058200000000,  0.0000066700000000, -0.0000048900000000 ]  - [   0.0067107400000000,  0.0268812000000000, -0.0002413700000000 ]  - [   0.0000380000000000, -0.0000049700000000,  0.0008050100000000 ]  - [   0.0000072500000000, -0.0000736000000000,  0.0001320900000000 ]  - [  -0.0058701100000000,  0.0002769100000000,  0.0002769100000000 ]  - [   0.0066549500000000,  0.0266297900000000, -0.0002482200000000 ]  - 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