# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d04f30a6-8de5-42e5-86de-47f11ba7eace/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 HfTe3O8 / Ia-3 (206) / materials id 18352](https://mdr.nims.go.jp/datasets/1064c496-6118-4905-83d5-5243549c5182)

## 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: "Ia-3"  number: 206  Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.590301725000000,     5.590301725000000,     5.590301725000000 ] # a  - [     5.590301725000000,    -5.590301725000000,     5.590301725000000 ] # b  - [     5.590301725000000,     5.590301725000000,    -5.590301725000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.661985360000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.838014640000000,  0.838014640000000,  0.838014640000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.661985360000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.661985360000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.338014640000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.161985360000000,  0.161985360000000,  0.161985360000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.338014640000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.338014640000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.171363190000000,  0.240676940000000,  0.701871590000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.038805350000000,  0.469491600000000,  0.798128410000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.328636810000000,  0.030508400000000,  0.069313750000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.798128410000000,  0.038805350000000,  0.469491600000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.240676940000000,  0.701871590000000,  0.171363190000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.259323060000000,  0.430686250000000,  0.461194650000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.430686250000000,  0.461194650000000,  0.259323060000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.469491600000000,  0.798128410000000,  0.038805350000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.538805350000000,  0.740676940000000,  0.569313750000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.298128410000000,  0.828636810000000,  0.759323060000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.969491600000000,  0.930686250000000,  0.671363190000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.930686250000000,  0.671363190000000,  0.969491600000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.530508400000000,  0.201871590000000,  0.961194650000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.569313750000000,  0.538805350000000,  0.740676940000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.740676940000000,  0.569313750000000,  0.538805350000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.759323060000000,  0.298128410000000,  0.828636810000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.201871590000000,  0.961194650000000,  0.530508400000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.671363190000000,  0.969491600000000,  0.930686250000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.961194650000000,  0.530508400000000,  0.201871590000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.828636810000000,  0.759323060000000,  0.298128410000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.461194650000000,  0.259323060000000,  0.430686250000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.701871590000000,  0.171363190000000,  0.240676940000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.030508400000000,  0.069313750000000,  0.328636810000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.069313750000000,  0.328636810000000,  0.030508400000000 ]    mass: 15.999400  - symbol: Te # 33    coordinates: [  0.961343960000000,  0.750000000000000,  0.711343960000000 ]    mass: 127.600000  - symbol: Te # 34    coordinates: [  0.250000000000000,  0.788656040000000,  0.538656040000000 ]    mass: 127.600000  - symbol: Te # 35    coordinates: [  0.711343960000000,  0.961343960000000,  0.750000000000000 ]    mass: 127.600000  - symbol: Te # 36    coordinates: [  0.750000000000000,  0.711343960000000,  0.961343960000000 ]    mass: 127.600000  - symbol: Te # 37    coordinates: [  0.788656040000000,  0.538656040000000,  0.250000000000000 ]    mass: 127.600000  - symbol: Te # 38    coordinates: [  0.538656040000000,  0.250000000000000,  0.788656040000000 ]    mass: 127.600000  - symbol: Te # 39    coordinates: [  0.038656040000000,  0.250000000000000,  0.288656040000000 ]    mass: 127.600000  - symbol: Te # 40    coordinates: [  0.750000000000000,  0.211343960000000,  0.461343960000000 ]    mass: 127.600000  - symbol: Te # 41    coordinates: [  0.288656040000000,  0.038656040000000,  0.250000000000000 ]    mass: 127.600000  - symbol: Te # 42    coordinates: [  0.250000000000000,  0.288656040000000,  0.038656040000000 ]    mass: 127.600000  - symbol: Te # 43    coordinates: [  0.211343960000000,  0.461343960000000,  0.750000000000000 ]    mass: 127.600000  - symbol: Te # 44    coordinates: [  0.461343960000000,  0.750000000000000,  0.211343960000000 ]    mass: 127.600000  - symbol: Hf # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 178.490000  - symbol: Hf # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000  - symbol: Hf # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 178.490000  - symbol: Hf # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.089440610649687,     0.089440610649687 ] # a*  - [     0.089440610649687,     0.000000000000000,     0.089440610649687 ] # b*  - [     0.089440610649687,     0.089440610649687,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.180603450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.180603450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.180603450000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.419007320000000,  0.580992680000000,  0.080992680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.419007320000000,  0.419007320000000,  0.419007320000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.080992680000000,  0.419007320000000,  0.580992680000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.080992680000000,  0.580992680000000,  0.919007320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.080992680000000,  0.919007320000000,  0.419007320000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.580992680000000,  0.580992680000000,  0.580992680000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.919007320000000,  0.580992680000000,  0.419007320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.919007320000000,  0.419007320000000,  0.080992680000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.885592670000000,  0.816278920000000,  0.355084270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.114407330000000,  0.683721080000000,  0.355084270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.385592670000000,  0.683721080000000,  0.644915730000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.855084270000000,  0.614407330000000,  0.183721080000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.816278920000000,  0.355084270000000,  0.885592670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.816278920000000,  0.644915730000000,  0.614407330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.644915730000000,  0.614407330000000,  0.816278920000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.683721080000000,  0.355084270000000,  0.114407330000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.385592670000000,  0.183721080000000,  0.355084270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.144915730000000,  0.614407330000000,  0.683721080000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.316278920000000,  0.355084270000000,  0.614407330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.355084270000000,  0.614407330000000,  0.316278920000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.316278920000000,  0.644915730000000,  0.885592670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.355084270000000,  0.385592670000000,  0.183721080000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.183721080000000,  0.355084270000000,  0.385592670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.183721080000000,  0.644915730000000,  0.114407330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.144915730000000,  0.385592670000000,  0.816278920000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.614407330000000,  0.316278920000000,  0.355084270000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.885592670000000,  0.316278920000000,  0.644915730000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.114407330000000,  0.183721080000000,  0.644915730000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.614407330000000,  0.816278920000000,  0.644915730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.855084270000000,  0.385592670000000,  0.316278920000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.683721080000000,  0.644915730000000,  0.385592670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.644915730000000,  0.385592670000000,  0.683721080000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.919007320000000,  0.080992680000000,  0.580992680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.919007320000000,  0.919007320000000,  0.919007320000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 35    coordinates: [  0.580992680000000,  0.919007320000000,  0.080992680000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.580992680000000,  0.080992680000000,  0.419007320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 37    coordinates: [  0.580992680000000,  0.419007320000000,  0.919007320000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.080992680000000,  0.080992680000000,  0.080992680000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 39    coordinates: [  0.419007320000000,  0.080992680000000,  0.919007320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.419007320000000,  0.919007320000000,  0.580992680000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 41    coordinates: [  0.385592670000000,  0.316278920000000,  0.855084270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.614407330000000,  0.183721080000000,  0.855084270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 43    coordinates: [  0.885592670000000,  0.183721080000000,  0.144915730000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.355084270000000,  0.114407330000000,  0.683721080000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 45    coordinates: [  0.316278920000000,  0.855084270000000,  0.385592670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.316278920000000,  0.144915730000000,  0.114407330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 47    coordinates: [  0.144915730000000,  0.114407330000000,  0.316278920000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.183721080000000,  0.855084270000000,  0.614407330000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 49    coordinates: [  0.885592670000000,  0.683721080000000,  0.855084270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.644915730000000,  0.114407330000000,  0.183721080000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 51    coordinates: [  0.816278920000000,  0.855084270000000,  0.114407330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 52    coordinates: [  0.855084270000000,  0.114407330000000,  0.816278920000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 53    coordinates: [  0.816278920000000,  0.144915730000000,  0.385592670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.855084270000000,  0.885592670000000,  0.683721080000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 55    coordinates: [  0.683721080000000,  0.855084270000000,  0.885592670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 56    coordinates: [  0.683721080000000,  0.144915730000000,  0.614407330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 57    coordinates: [  0.644915730000000,  0.885592670000000,  0.316278920000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.114407330000000,  0.816278920000000,  0.855084270000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 59    coordinates: [  0.385592670000000,  0.816278920000000,  0.144915730000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 60    coordinates: [  0.614407330000000,  0.683721080000000,  0.144915730000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 61    coordinates: [  0.114407330000000,  0.316278920000000,  0.144915730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.355084270000000,  0.885592670000000,  0.816278920000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 63    coordinates: [  0.183721080000000,  0.144915730000000,  0.885592670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 64    coordinates: [  0.144915730000000,  0.885592670000000,  0.183721080000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Te # 65    coordinates: [  0.250000000000000,  0.461343960000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 66    coordinates: [  0.038656040000000,  0.500000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 66  - symbol: Te # 67    coordinates: [  0.500000000000000,  0.250000000000000,  0.461343960000000 ]    mass: 127.600000    reduced_to: 67  - symbol: Te # 68    coordinates: [  0.461343960000000,  0.500000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 68  - symbol: Te # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.538656040000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 70    coordinates: [  0.250000000000000,  0.538656040000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 70  - symbol: Te # 71    coordinates: [  0.750000000000000,  0.538656040000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 71  - symbol: Te # 72    coordinates: [  0.961343960000000,  0.500000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 72  - symbol: Te # 73    coordinates: [  0.500000000000000,  0.750000000000000,  0.538656040000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 74    coordinates: [  0.538656040000000,  0.500000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 74  - symbol: Te # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.461343960000000 ]    mass: 127.600000    reduced_to: 75  - symbol: Te # 76    coordinates: [  0.750000000000000,  0.461343960000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 76  - symbol: Te # 77    coordinates: [  0.750000000000000,  0.961343960000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 78    coordinates: [  0.538656040000000,  0.000000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 66  - symbol: Te # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.961343960000000 ]    mass: 127.600000    reduced_to: 67  - symbol: Te # 80    coordinates: [  0.961343960000000,  0.000000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 68  - symbol: Te # 81    coordinates: [  0.500000000000000,  0.750000000000000,  0.038656040000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 82    coordinates: [  0.750000000000000,  0.038656040000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 70  - symbol: Te # 83    coordinates: [  0.250000000000000,  0.038656040000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 71  - 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