# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f45d297-7bfc-421b-98c1-1fcc6dc644c3/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 Mg2GeO4 / Fd-3m (227) / materials id 3904](https://mdr.nims.go.jp/datasets/9aa1d668-8cf6-4b9a-b26e-eecfdf24071a)

## 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,     4.134367315000000,     4.134367315000000 ] # a  - [     4.134367315000000,     0.000000000000000,     4.134367315000000 ] # b  - [     4.134367315000000,     4.134367315000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.374651490000000,  0.875116170000000,  0.875116170000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.374883830000000,  0.875348510000000,  0.374883830000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.374883830000000,  0.374883830000000,  0.374883830000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.374883830000000,  0.374883830000000,  0.875348510000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.875116170000000,  0.875116170000000,  0.374651490000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.875116170000000,  0.374651490000000,  0.875116170000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.875348510000000,  0.374883830000000,  0.374883830000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.875116170000000,  0.875116170000000,  0.875116170000000 ]    mass: 15.999400  - symbol: Mg # 9    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Mg # 10    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Mg # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Mg # 12    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Ge # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [    -0.120937488593705,     0.120937488593705,     0.120937488593705 ] # a*  - [     0.120937488593705,    -0.120937488593705,     0.120937488593705 ] # b*  - [     0.120937488593705,     0.120937488593705,    -0.120937488593705 ] # c*unit_cell:  lattice:  - [     8.268734630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.268734630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.268734630000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.375116170000000,  0.124883830000000,  0.624883830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.625116170000000,  0.874883830000000,  0.125116170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.874883830000000,  0.874883830000000,  0.374883830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.625116170000000,  0.625116170000000,  0.374883830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.624883830000000,  0.124883830000000,  0.375116170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.624883830000000,  0.875116170000000,  0.624883830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.874883830000000,  0.625116170000000,  0.125116170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.375116170000000,  0.875116170000000,  0.375116170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.375116170000000,  0.624883830000000,  0.124883830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.625116170000000,  0.374883830000000,  0.625116170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.874883830000000,  0.374883830000000,  0.874883830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.625116170000000,  0.125116170000000,  0.874883830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.624883830000000,  0.624883830000000,  0.875116170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.624883830000000,  0.375116170000000,  0.124883830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.874883830000000,  0.125116170000000,  0.625116170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.375116170000000,  0.375116170000000,  0.875116170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.875116170000000,  0.124883830000000,  0.124883830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.125116170000000,  0.874883830000000,  0.625116170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.374883830000000,  0.874883830000000,  0.874883830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.125116170000000,  0.625116170000000,  0.874883830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.124883830000000,  0.124883830000000,  0.875116170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.124883830000000,  0.875116170000000,  0.124883830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.374883830000000,  0.625116170000000,  0.625116170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.875116170000000,  0.875116170000000,  0.875116170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.875116170000000,  0.624883830000000,  0.624883830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.125116170000000,  0.374883830000000,  0.125116170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.374883830000000,  0.374883830000000,  0.374883830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.125116170000000,  0.125116170000000,  0.374883830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.124883830000000,  0.624883830000000,  0.375116170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.124883830000000,  0.375116170000000,  0.624883830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.374883830000000,  0.125116170000000,  0.125116170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.875116170000000,  0.375116170000000,  0.375116170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Mg # 33    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 36    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 37    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 38    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 39    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 40    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 41    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 42    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 43    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 46    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 47    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Ge # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 54    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 50supercell:  lattice:  - [     8.268734630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.268734630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.268734630000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.375116170000000,  0.124883830000000,  0.624883830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.625116170000000,  0.874883830000000,  0.125116170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.874883830000000,  0.874883830000000,  0.374883830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.625116170000000,  0.625116170000000,  0.374883830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.624883830000000,  0.124883830000000,  0.375116170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.624883830000000,  0.875116170000000,  0.624883830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.874883830000000,  0.625116170000000,  0.125116170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.375116170000000,  0.875116170000000,  0.375116170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.375116170000000,  0.624883830000000,  0.124883830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.625116170000000,  0.374883830000000,  0.625116170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.874883830000000,  0.374883830000000,  0.874883830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.625116170000000,  0.125116170000000,  0.874883830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.624883830000000,  0.624883830000000,  0.875116170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.624883830000000,  0.375116170000000,  0.124883830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.874883830000000,  0.125116170000000,  0.625116170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.375116170000000,  0.375116170000000,  0.875116170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.875116170000000,  0.124883830000000,  0.124883830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.125116170000000,  0.874883830000000,  0.625116170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.374883830000000,  0.874883830000000,  0.874883830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.125116170000000,  0.625116170000000,  0.874883830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.124883830000000,  0.124883830000000,  0.875116170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.124883830000000,  0.875116170000000,  0.124883830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.374883830000000,  0.625116170000000,  0.625116170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.875116170000000,  0.875116170000000,  0.875116170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.875116170000000,  0.624883830000000,  0.624883830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.125116170000000,  0.374883830000000,  0.125116170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.374883830000000,  0.374883830000000,  0.374883830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.125116170000000,  0.125116170000000,  0.374883830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.124883830000000,  0.624883830000000,  0.375116170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.124883830000000,  0.375116170000000,  0.624883830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.374883830000000,  0.125116170000000,  0.125116170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.875116170000000,  0.375116170000000,  0.375116170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Mg # 33    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 36    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 37    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 38    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 39    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 40    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 41    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 42    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 43    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 46    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 47    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Ge # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 54    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 50displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1459369200000000,  0.0498011600000000,  0.0498011600000000 ]  - [   0.0001211400000000, -0.0011058000000000, -0.0005517500000000 ]  - [   0.0027241200000000, -0.0002277900000000, -0.0002277900000000 ]  - [   0.0001211400000000, -0.0005517500000000, -0.0011058000000000 ]  - [   0.0093659200000000,  0.0015833200000000, -0.0133814700000000 ]  - [   0.0093659200000000, -0.0133814700000000,  0.0015833200000000 ]  - [   0.0010373600000000, -0.0003254500000000, -0.0003254500000000 ]  - [  -0.0056604700000000, -0.0015653700000000, -0.0015653700000000 ]  - [  -0.0008650100000000, -0.0005633400000000, -0.0005633400000000 ]  - [   0.0056713400000000,  0.0078602100000000,  0.0007938000000000 ]  - [   0.0027154100000000,  0.0005446700000000,  0.0005446700000000 ]  - 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