# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1198e21e-465f-4b5d-bb4d-051401521ccb/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 MgGeP2 / I-42d (122) / materials id 34903](https://mdr.nims.go.jp/datasets/29ed172b-f471-41f6-be16-8ee32ad19eb7)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -2.886537975000000,     2.886537975000000,     5.261038730000000 ] # a  - [     2.886537975000000,    -2.886537975000000,     5.261038730000000 ] # b  - [     2.886537975000000,     2.886537975000000,    -5.261038730000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Mg # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: P  # 5    coordinates: [  0.375000000000000,  0.405631730000000,  0.530631730000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.875000000000000,  0.844368270000000,  0.469368270000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.155631730000000,  0.625000000000000,  0.030631730000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.594368270000000,  0.125000000000000,  0.969368270000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.173217883960110,     0.095038266331105 ] # a*  - [     0.173217883960110,     0.000000000000000,     0.095038266331105 ] # b*  - [     0.173217883960110,     0.173217883960110,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.773075950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.773075950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.522077460000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Mg # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 6  - symbol: P  # 9    coordinates: [  0.780631730000000,  0.750000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.219368270000000,  0.250000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.250000000000000,  0.780631730000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.750000000000000,  0.219368270000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.280631730000000,  0.250000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 14    coordinates: [  0.719368270000000,  0.750000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 15    coordinates: [  0.750000000000000,  0.280631730000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 16    coordinates: [  0.250000000000000,  0.719368270000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 12supercell:  lattice:  - [    11.546151900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.546151900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.044154920000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Mg # 33    coordinates: [  0.250000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.750000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 37    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 38    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 39    coordinates: [  0.250000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 47    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 41  - 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symbol: P  # 124    coordinates: [  0.625000000000000,  0.859684135000000,  0.437500000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: P  # 125    coordinates: [  0.125000000000000,  0.359684135000000,  0.937500000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: P  # 126    coordinates: [  0.625000000000000,  0.359684135000000,  0.937500000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: P  # 127    coordinates: [  0.125000000000000,  0.859684135000000,  0.937500000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: P  # 128    coordinates: [  0.625000000000000,  0.859684135000000,  0.937500000000000 ]    mass: 30.973762    reduced_to: 89born_effective_charge:- # 1 (Ge)  - [  2.248339770000000,  0.579514060000000,  0.000000000000000 ]  - [ -0.579514060000000,  2.248339770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.400171960000000 ]- # 2 (Ge)  - [  2.248339770000000, -0.579514060000000, -0.000000000000000 ]  - [  0.579514060000000,  2.248339770000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.400171960000000 ]- # 3 (Mg)  - [  2.121800750000000, -0.247652440000000, -0.000000000000000 ]  - [  0.247652440000000,  2.121800750000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.641287760000000 ]- # 4 (Mg)  - [  2.121800750000000,  0.247652440000000,  0.000000000000000 ]  - [ -0.247652440000000,  2.121800750000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.641287760000000 ]- # 5 (P)  - [ -2.069310230000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.300830280000000,  0.065644150000000 ]  - [  0.000000000000000, -0.064626740000000, -2.020729860000000 ]- # 6 (P)  - [ -2.069310230000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.300830280000000, -0.065644150000000 ]  - [ -0.000000000000000,  0.064626740000000, -2.020729860000000 ]- # 7 (P)  - [ -2.300830280000000, -0.000000000000000,  0.065644150000000 ]  - [ -0.000000000000000, -2.069310230000000,  0.000000000000000 ]  - [ -0.064626740000000, -0.000000000000000, -2.020729860000000 ]- # 8 (P)  - [ -2.300830280000000, -0.000000000000000, -0.065644150000000 ]  - [ -0.000000000000000, -2.069310230000000, -0.000000000000000 ]  - [  0.064626740000000,  0.000000000000000, -2.020729860000000 ]dielectric_constant:  - [  9.985270549999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.985270549999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 10.639139439999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1292548300000000, -0.0000026700000000, -0.0002520500000000 ]  - [   0.0014915000000000,  0.0006124100000000, -0.0000004800000000 ]  - [   0.0002709100000000, -0.0006124900000000,  0.0000032900000000 ]  - [   0.0002375600000000,  0.0000001100000000,  0.0000023800000000 ]  - [  -0.0002552200000000, -0.0000002900000000, -0.0000011100000000 ]  - [   0.0001541000000000, -0.0000006700000000, -0.0000009600000000 ]  - 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[   0.0002943500000000,  0.0027145300000000,  0.0000473300000000 ]  - [  -0.0003921700000000,  0.0019357700000000, -0.0003179200000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.1195059100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005469900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005471200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0031675200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003193800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004197600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004194800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003473400000000 ]  - [  -0.0034152200000000,  0.0021175700000000,  0.0048774600000000 ]  - [   0.0034152200000000, -0.0021175700000000,  0.0048774600000000 ]  - [   0.0008830500000000, -0.0004089100000000, -0.0000833200000000 ]  - 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