# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/682d198e-bc52-4a8c-87a2-2a057eb6ee89/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 Na4Hf2(GeO4)3 / R-3c (167) / materials id 14526](https://mdr.nims.go.jp/datasets/22b390a6-e130-4629-a4c8-92047bd24635)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.721817396666671,     2.726142549999997,     7.437608033333325 ] # a  - [    -4.721817403333328,     2.726142549999997,     7.437608033333325 ] # b  - [     0.000000006666671,    -5.452285100000002,     7.437608033333325 ] # c  points:  - symbol: O  # 1    coordinates: [  0.864490030000000,  0.703877400000001,  0.490189170000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.703877400000000,  0.490189170000001,  0.864490030000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.490189170000000,  0.864490030000001,  0.703877400000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.009810830000000,  0.796122600000000,  0.635509970000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.796122600000000,  0.635509970000000,  0.009810830000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.635509970000000,  0.009810830000000,  0.796122600000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.135509970000000,  0.296122610000003,  0.509810840000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.296122610000000,  0.509810840000003,  0.135509970000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.509810840000000,  0.135509970000003,  0.296122610000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.990189170000000,  0.203877390000000,  0.364490030000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.203877390000000,  0.364490030000001,  0.990189170000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.364490030000000,  0.990189170000001,  0.203877390000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.759801740000000,  0.423383950000001,  0.561786340000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.423383950000000,  0.561786340000001,  0.759801740000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.561786340000000,  0.759801740000001,  0.423383950000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.938213660000000,  0.076616050000001,  0.740198260000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.076616050000000,  0.740198260000001,  0.938213660000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.740198260000000,  0.938213660000001,  0.076616050000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.259801740000000,  0.061786350000000,  0.923383960000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.923383960000000,  0.259801740000000,  0.061786350000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.061786350000000,  0.923383960000000,  0.259801740000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.438213660000000,  0.240198260000000,  0.576616040000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.576616040000000,  0.438213660000000,  0.240198260000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.240198260000000,  0.576616040000000,  0.438213660000000 ]    mass: 15.999400  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.128019270000000,  0.371980720000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 27    coordinates: [  0.750000000000000,  0.128019270000000,  0.371980720000000 ]    mass: 22.989769  - symbol: Na # 28    coordinates: [  0.371980720000000,  0.750000000000000,  0.128019270000000 ]    mass: 22.989769  - symbol: Na # 29    coordinates: [  0.628019280000000,  0.250000000000001,  0.871980720000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.250000000000000,  0.871980720000001,  0.628019280000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.871980720000000,  0.628019280000001,  0.250000000000000 ]    mass: 22.989769  - symbol: Ge # 33    coordinates: [  0.543794820000000,  0.956205180000001,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.043794810000000,  0.750000000000000,  0.456205180000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.956205180000000,  0.250000000000001,  0.543794820000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.456205180000000,  0.043794810000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 37    coordinates: [  0.750000000000000,  0.456205180000000,  0.043794810000000 ]    mass: 72.640000  - symbol: Ge # 38    coordinates: [  0.250000000000000,  0.543794820000001,  0.956205180000000 ]    mass: 72.640000  - symbol: Hf # 39    coordinates: [  0.356598260000000,  0.356598270000000,  0.356598260000000 ]    mass: 178.490000  - symbol: Hf # 40    coordinates: [  0.856598260000000,  0.856598270000002,  0.856598260000000 ]    mass: 178.490000  - symbol: Hf # 41    coordinates: [  0.643401730000000,  0.643401740000001,  0.643401730000000 ]    mass: 178.490000  - symbol: Hf # 42    coordinates: [  0.143401730000000,  0.143401740000002,  0.143401730000000 ]    mass: 178.490000  reciprocal_lattice: # without 2pi  - [     0.105891430702085,     0.061136446081896,     0.044817276177963 ] # a*  - [    -0.105891430702085,     0.061136445822943,     0.044817276177963 ] # b*  - [    -0.000000000000000,    -0.122272891904839,     0.044817276177963 ] # c*unit_cell:  lattice:  - [     9.443634800000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.721817410000000,     8.178427650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.312824100000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.511637830000000,  0.862663030000000,  0.352852200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.351025200000000,  0.488362170000000,  0.352852200000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.137336970000000,  0.648974800000000,  0.352852200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.862663030000000,  0.511637830000000,  0.147147800000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.648974800000000,  0.137336970000000,  0.147147800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.488362170000000,  0.351025200000000,  0.147147800000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.155028830000000,  0.470670300000000,  0.980481140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.315641470000000,  0.844971170000000,  0.980481140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.529329700000000,  0.684358530000000,  0.980481140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.804003640000000,  0.821695500000000,  0.186185530000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.017691860000000,  0.195996360000000,  0.186185530000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.178304500000000,  0.982308140000000,  0.186185530000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.511477730000000,  0.686537670000000,  0.248324010000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.175059940000000,  0.488522270000000,  0.248324010000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.313462330000000,  0.824940060000000,  0.248324010000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.686537670000000,  0.511477730000000,  0.251675990000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.824940060000000,  0.313462330000000,  0.251675990000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.488522270000000,  0.175059940000000,  0.251675990000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.178144390000000,  0.158273390000000,  0.081657350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.841726610000000,  0.019871000000000,  0.081657350000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.980129000000000,  0.821855610000000,  0.081657350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.353204340000000,  0.508393280000000,  0.085009320000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.491606720000000,  0.844811060000000,  0.085009320000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.155188940000000,  0.646795660000000,  0.085009320000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.178304500000000,  0.195996360000000,  0.686185530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.017691860000000,  0.821695500000000,  0.686185530000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.804003640000000,  0.982308140000000,  0.686185530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.529329700000000,  0.844971170000000,  0.480481140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.315641470000000,  0.470670300000000,  0.480481140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.155028830000000,  0.684358530000000,  0.480481140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.821695500000000,  0.804003640000000,  0.313814470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.982308140000000,  0.178304500000000,  0.313814470000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.195996360000000,  0.017691860000000,  0.313814470000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.470670300000000,  0.155028830000000,  0.519518860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.684358530000000,  0.529329700000000,  0.519518860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.844971170000000,  0.315641470000000,  0.519518860000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.178144390000000,  0.019871000000000,  0.581657350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.841726610000000,  0.821855610000000,  0.581657350000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.980129000000000,  0.158273390000000,  0.581657350000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.353204340000000,  0.844811060000000,  0.585009320000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.491606720000000,  0.646795660000000,  0.585009320000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.155188940000000,  0.508393280000000,  0.585009320000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.844811060000000,  0.491606720000000,  0.414990680000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.508393280000000,  0.353204340000000,  0.414990680000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.646795660000000,  0.155188940000000,  0.414990680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.019871000000000,  0.841726610000000,  0.418342650000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.158273390000000,  0.178144390000000,  0.418342650000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.821855610000000,  0.980129000000000,  0.418342650000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.844971170000000,  0.529329700000000,  0.019518860000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.684358530000000,  0.155028830000000,  0.019518860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.470670300000000,  0.315641470000000,  0.019518860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.195996360000000,  0.178304500000000,  0.813814470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.982308140000000,  0.804003640000000,  0.813814470000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.821695500000000,  0.017691860000000,  0.813814470000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.488362170000000,  0.137336970000000,  0.647147800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.648974800000000,  0.511637830000000,  0.647147800000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.862663030000000,  0.351025200000000,  0.647147800000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.137336970000000,  0.488362170000000,  0.852852200000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.351025200000000,  0.862663030000000,  0.852852200000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.511637830000000,  0.648974800000000,  0.852852200000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.844811060000000,  0.353204340000000,  0.914990680000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.508393280000000,  0.155188940000000,  0.914990680000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.646795660000000,  0.491606720000000,  0.914990680000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.019871000000000,  0.178144390000000,  0.918342650000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.158273390000000,  0.980129000000000,  0.918342650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.821855610000000,  0.841726610000000,  0.918342650000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.511477730000000,  0.824940060000000,  0.748324010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.175059940000000,  0.686537670000000,  0.748324010000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.313462330000000,  0.488522270000000,  0.748324010000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.686537670000000,  0.175059940000000,  0.751675990000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.824940060000000,  0.511477730000000,  0.751675990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.488522270000000,  0.313462330000000,  0.751675990000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 74    coordinates: [  0.044685940000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 75    coordinates: [  0.666666670000000,  0.711352610000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 75  - symbol: Na # 76    coordinates: [  0.288647390000000,  0.955314060000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 76  - symbol: Na # 77    coordinates: [  0.378019280000000,  0.378019280000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Na # 78    coordinates: [  0.000000000000000,  0.621980720000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 78  - symbol: Na # 79    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 79  - symbol: Na # 80    coordinates: [  0.621980720000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 80  - symbol: Na # 81    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 82    coordinates: [  0.711352610000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 83    coordinates: [  0.333333330000000,  0.044685940000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 75  - symbol: Na # 84    coordinates: [  0.955314060000000,  0.288647390000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 76  - symbol: Na # 85    coordinates: [  0.044685940000000,  0.711352610000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Na # 86    coordinates: [  0.666666670000000,  0.955314060000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 78  - symbol: Na # 87    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 79  - symbol: Na # 88    coordinates: [  0.288647390000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 80  - 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