# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d71955f-06a2-4a8c-be19-4de1e6a4731e/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 MgGeO3 / C2/c (15) / materials id 4819](https://mdr.nims.go.jp/datasets/91c6ff68-4c9c-4715-bda1-7f06e2b30465)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.806474605000000,    -4.472597820000000,     0.016121080000000 ] # a  - [     4.806474605000000,     4.472597820000000,     0.016121080000000 ] # b  - [    -0.981537510000000,     0.000000000000000,     5.083009250000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.431609590000000,  0.291295470000000,  0.901840210000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.708704530000000,  0.568390410000000,  0.598159790000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.568390410000000,  0.708704530000000,  0.098159790000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.291295470000000,  0.431609590000000,  0.401840210000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.626643540000000,  0.138450940000000,  0.382573750000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.861549060000000,  0.373356460000000,  0.117426250000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.373356460000000,  0.861549060000000,  0.617426250000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.138450940000000,  0.626643540000000,  0.882573750000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.024647530000000,  0.205890250000000,  0.631023180000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.794109750000000,  0.975352470000000,  0.868976820000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.975352470000000,  0.794109750000000,  0.368976820000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.205890250000000,  0.024647530000000,  0.131023180000000 ]    mass: 15.999400  - symbol: Mg # 13    coordinates: [  0.092320200000000,  0.907679800000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 14    coordinates: [  0.907679800000000,  0.092320200000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 15    coordinates: [  0.729109130000000,  0.270890870000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 16    coordinates: [  0.270890870000000,  0.729109130000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Ge # 17    coordinates: [  0.204767890000000,  0.395307210000000,  0.710486020000000 ]    mass: 72.640000  - symbol: Ge # 18    coordinates: [  0.604692790000000,  0.795232110000000,  0.789513980000000 ]    mass: 72.640000  - symbol: Ge # 19    coordinates: [  0.795232110000000,  0.604692790000000,  0.289513980000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.395307210000000,  0.204767890000000,  0.210486020000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.103959016927974,    -0.111791853442347,     0.020074658455035 ] # a*  - [     0.103959016927974,     0.111791853442347,     0.020074658455035 ] # b*  - [    -0.000659424976894,     0.000000000000000,     0.196606518009021 ] # c*unit_cell:  lattice:  - [     9.612949210000000,     0.000000000000000,     0.032242160000000 ] # a  - [     0.000000000000000,     8.945195640000000,     0.000000000000000 ] # b  - [    -0.981537510000000,     0.000000000000000,     5.083009250000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.861452530000000,  0.429842940000000,  0.901840210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.138547470000000,  0.429842940000000,  0.598159790000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.138547470000000,  0.570157060000000,  0.098159790000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.861452530000000,  0.570157060000000,  0.401840210000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.882547240000000,  0.255903700000000,  0.382573750000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.117452760000000,  0.255903700000000,  0.117426250000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.117452760000000,  0.744096300000000,  0.617426250000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.882547240000000,  0.744096300000000,  0.882573750000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.615268890000000,  0.590621360000000,  0.631023180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.384731110000000,  0.590621360000000,  0.868976820000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.384731110000000,  0.409378640000000,  0.368976820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.615268890000000,  0.409378640000000,  0.131023180000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.361452530000000,  0.929842940000000,  0.901840210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.638547470000000,  0.929842940000000,  0.598159790000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.638547470000000,  0.070157060000000,  0.098159790000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.361452530000000,  0.070157060000000,  0.401840210000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.382547240000000,  0.755903700000000,  0.382573750000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.617452760000000,  0.755903700000000,  0.117426250000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.617452760000000,  0.244096300000000,  0.617426250000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.382547240000000,  0.244096300000000,  0.882573750000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.115268890000000,  0.090621360000000,  0.631023180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.884731110000000,  0.090621360000000,  0.868976820000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.884731110000000,  0.909378640000000,  0.368976820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.115268890000000,  0.909378640000000,  0.131023180000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Mg # 25    coordinates: [  0.000000000000000,  0.907679800000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.000000000000000,  0.092320200000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 27    coordinates: [  0.000000000000000,  0.270890870000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 28    coordinates: [  0.000000000000000,  0.729109130000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 28  - symbol: Mg # 29    coordinates: [  0.500000000000000,  0.407679800000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 30    coordinates: [  0.500000000000000,  0.592320200000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 31    coordinates: [  0.500000000000000,  0.770890870000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 32    coordinates: [  0.500000000000000,  0.229109130000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 28  - symbol: Ge # 33    coordinates: [  0.800037550000000,  0.595269660000000,  0.710486020000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.199962450000000,  0.595269660000000,  0.789513980000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.199962450000000,  0.404730340000000,  0.289513980000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.800037550000000,  0.404730340000000,  0.210486020000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.300037550000000,  0.095269660000000,  0.710486020000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 38    coordinates: [  0.699962450000000,  0.095269660000000,  0.789513980000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 39    coordinates: [  0.699962450000000,  0.904730340000000,  0.289513980000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 40    coordinates: [  0.300037550000000,  0.904730340000000,  0.210486020000000 ]    mass: 72.640000    reduced_to: 36supercell:  lattice:  - [     9.612949210000000,     0.000000000000000,     0.032242160000000 ] # a  - [     0.000000000000000,     8.945195640000000,     0.000000000000000 ] # b  - [    -1.963075020000000,     0.000000000000000,    10.166018500000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.861452530000000,  0.429842940000000,  0.450920105000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.861452530000000,  0.429842940000000,  0.950920105000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.138547470000000,  0.429842940000000,  0.299079895000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.138547470000000,  0.429842940000000,  0.799079895000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.138547470000000,  0.570157060000000,  0.049079895000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.138547470000000,  0.570157060000000,  0.549079895000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.861452530000000,  0.570157060000000,  0.200920105000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.861452530000000,  0.570157060000000,  0.700920105000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.882547240000000,  0.255903700000000,  0.191286875000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.882547240000000,  0.255903700000000,  0.691286875000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.117452760000000,  0.255903700000000,  0.058713125000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.117452760000000,  0.255903700000000,  0.558713125000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.117452760000000,  0.744096300000000,  0.308713125000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.117452760000000,  0.744096300000000,  0.808713125000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.882547240000000,  0.744096300000000,  0.441286875000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.882547240000000,  0.744096300000000,  0.941286875000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.615268890000000,  0.590621360000000,  0.315511590000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.615268890000000,  0.590621360000000,  0.815511590000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.384731110000000,  0.590621360000000,  0.434488410000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.384731110000000,  0.590621360000000,  0.934488410000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.384731110000000,  0.409378640000000,  0.184488410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.384731110000000,  0.409378640000000,  0.684488410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.615268890000000,  0.409378640000000,  0.065511590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.615268890000000,  0.409378640000000,  0.565511590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.361452530000000,  0.929842940000000,  0.450920105000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.361452530000000,  0.929842940000000,  0.950920105000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.638547470000000,  0.929842940000000,  0.299079895000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.638547470000000,  0.929842940000000,  0.799079895000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.638547470000000,  0.070157060000000,  0.049079895000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.638547470000000,  0.070157060000000,  0.549079895000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.361452530000000,  0.070157060000000,  0.200920105000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.361452530000000,  0.070157060000000,  0.700920105000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.382547240000000,  0.755903700000000,  0.191286875000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.382547240000000,  0.755903700000000,  0.691286875000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.617452760000000,  0.755903700000000,  0.058713125000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.617452760000000,  0.755903700000000,  0.558713125000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.617452760000000,  0.244096300000000,  0.308713125000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.617452760000000,  0.244096300000000,  0.808713125000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.382547240000000,  0.244096300000000,  0.441286875000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.382547240000000,  0.244096300000000,  0.941286875000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.115268890000000,  0.090621360000000,  0.315511590000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.115268890000000,  0.090621360000000,  0.815511590000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.884731110000000,  0.090621360000000,  0.434488410000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.884731110000000,  0.090621360000000,  0.934488410000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.884731110000000,  0.909378640000000,  0.184488410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.884731110000000,  0.909378640000000,  0.684488410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.115268890000000,  0.909378640000000,  0.065511590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.115268890000000,  0.909378640000000,  0.565511590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Mg # 49    coordinates: [  0.000000000000000,  0.907679800000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.000000000000000,  0.907679800000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 51    coordinates: [  0.000000000000000,  0.092320200000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.000000000000000,  0.092320200000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 53    coordinates: [  0.000000000000000,  0.270890870000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 54    coordinates: [  0.000000000000000,  0.270890870000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 55    coordinates: [  0.000000000000000,  0.729109130000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 56    coordinates: [  0.000000000000000,  0.729109130000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 57    coordinates: [  0.500000000000000,  0.407679800000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 58    coordinates: [  0.500000000000000,  0.407679800000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 59    coordinates: [  0.500000000000000,  0.592320200000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 60    coordinates: [  0.500000000000000,  0.592320200000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 61    coordinates: [  0.500000000000000,  0.770890870000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 62    coordinates: [  0.500000000000000,  0.770890870000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 63    coordinates: [  0.500000000000000,  0.229109130000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 64    coordinates: [  0.500000000000000,  0.229109130000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Ge # 65    coordinates: [  0.800037550000000,  0.595269660000000,  0.355243010000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 66    coordinates: [  0.800037550000000,  0.595269660000000,  0.855243010000000 ]    mass: 72.640000    reduced_to: 65  - 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symbol: Ge # 75    coordinates: [  0.699962450000000,  0.095269660000000,  0.394756990000000 ]    mass: 72.640000    reduced_to: 67  - symbol: Ge # 76    coordinates: [  0.699962450000000,  0.095269660000000,  0.894756990000000 ]    mass: 72.640000    reduced_to: 67  - symbol: Ge # 77    coordinates: [  0.699962450000000,  0.904730340000000,  0.144756990000000 ]    mass: 72.640000    reduced_to: 69  - symbol: Ge # 78    coordinates: [  0.699962450000000,  0.904730340000000,  0.644756990000000 ]    mass: 72.640000    reduced_to: 69  - symbol: Ge # 79    coordinates: [  0.300037550000000,  0.904730340000000,  0.105243010000000 ]    mass: 72.640000    reduced_to: 71  - symbol: Ge # 80    coordinates: [  0.300037550000000,  0.904730340000000,  0.605243010000000 ]    mass: 72.640000    reduced_to: 71displacements:- atom:    1  displacement:    [   0.0099999437527489,  0.0000000000000000,  0.0000335401529150 ]  forces:  - [  -0.1054808600000000,  0.0295443600000000,  0.0448403200000000 ]  - 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