# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49426a2e-3926-48a2-9830-32f2362f1afa/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 HoTa7O19 / P-6c2 (188) / materials id 850779](https://mdr.nims.go.jp/datasets/7528e656-c8ba-456a-bd99-283cf2b57ac6)

## 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: "P-6c2"  number: 188  Hall_symbol: "P -6c 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.195824580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.097912280000000,     5.365741490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.901714230000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 164.930320  - symbol: Ho # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ta # 3    coordinates: [  0.665870270000000,  0.970510480000000,  0.344510280000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.665870270000000,  0.970510480000000,  0.155489720000000 ]    mass: 180.947880  - symbol: Ta # 5    coordinates: [  0.665870270000000,  0.695359790000000,  0.844510280000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.665870270000000,  0.695359790000000,  0.655489720000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.029489520000000,  0.334129730000000,  0.655489720000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.029489520000000,  0.334129730000000,  0.844510280000000 ]    mass: 180.947880  - symbol: Ta # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 11    coordinates: [  0.304640210000000,  0.334129730000000,  0.344510280000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.304640210000000,  0.334129730000000,  0.155489720000000 ]    mass: 180.947880  - symbol: Ta # 13    coordinates: [  0.029489520000000,  0.695359790000000,  0.344510280000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.029489520000000,  0.695359790000000,  0.155489720000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.304640210000000,  0.970510480000000,  0.655489720000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.304640210000000,  0.970510480000000,  0.844510280000000 ]    mass: 180.947880  - symbol: O  # 17    coordinates: [  0.914460000000000,  0.581614510000000,  0.846966950000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.914460000000000,  0.581614510000000,  0.653033050000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.090795420000000,  0.710777530000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.914460000000000,  0.332845490000000,  0.153033050000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.914460000000000,  0.332845490000000,  0.346966950000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.289222470000000,  0.909204580000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.418385490000000,  0.085540000000000,  0.346966950000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.418385490000000,  0.085540000000000,  0.153033050000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.090795420000000,  0.380017890000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.370372760000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.629627240000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.870372760000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.129627240000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.289222470000000,  0.380017890000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.667154510000000,  0.085540000000000,  0.846966950000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.667154510000000,  0.085540000000000,  0.653033050000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.619982110000000,  0.909204580000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.709333610000000,  0.946099600000000,  0.444420390000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.709333610000000,  0.946099600000000,  0.055579610000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.418385490000000,  0.332845490000000,  0.653033050000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.418385490000000,  0.332845490000000,  0.846966950000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.619982110000000,  0.710777530000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.709333610000000,  0.763234020000000,  0.555579610000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.709333610000000,  0.763234020000000,  0.944420390000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.667154510000000,  0.581614510000000,  0.346966950000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.667154510000000,  0.581614510000000,  0.153033050000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.053900400000000,  0.290666390000000,  0.944420390000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.053900400000000,  0.290666390000000,  0.555579610000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.167089010000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.667089010000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.832910990000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.332910990000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.236765980000000,  0.290666390000000,  0.444420390000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.236765980000000,  0.290666390000000,  0.055579610000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.053900400000000,  0.763234020000000,  0.444420390000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.053900400000000,  0.763234020000000,  0.055579610000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.236765980000000,  0.946099600000000,  0.944420390000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.236765980000000,  0.946099600000000,  0.555579610000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.161399017529964,     0.093183765807176,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.186367532215944,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.050246927899939 ] # c*unit_cell:  lattice:  - [     6.195824580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.097912280000000,     5.365741490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.901714230000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.665870270000000,  0.970510480000000,  0.344510280000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.665870270000000,  0.970510480000000,  0.155489720000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.665870270000000,  0.695359790000000,  0.844510280000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.665870270000000,  0.695359790000000,  0.655489720000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.029489520000000,  0.334129730000000,  0.655489720000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.029489520000000,  0.334129730000000,  0.844510280000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.304640210000000,  0.334129730000000,  0.344510280000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.304640210000000,  0.334129730000000,  0.155489720000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.029489520000000,  0.695359790000000,  0.344510280000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.029489520000000,  0.695359790000000,  0.155489720000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.304640210000000,  0.970510480000000,  0.655489720000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.304640210000000,  0.970510480000000,  0.844510280000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.914460000000000,  0.581614510000000,  0.846966950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.914460000000000,  0.581614510000000,  0.653033050000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.090795420000000,  0.710777530000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.914460000000000,  0.332845490000000,  0.153033050000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.914460000000000,  0.332845490000000,  0.346966950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.289222470000000,  0.909204580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.418385490000000,  0.085540000000000,  0.346966950000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.418385490000000,  0.085540000000000,  0.153033050000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.090795420000000,  0.380017890000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.370372760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.629627240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.870372760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.129627240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.289222470000000,  0.380017890000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.667154510000000,  0.085540000000000,  0.846966950000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.667154510000000,  0.085540000000000,  0.653033050000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.619982110000000,  0.909204580000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.709333610000000,  0.946099600000000,  0.444420390000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.709333610000000,  0.946099600000000,  0.055579610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.418385490000000,  0.332845490000000,  0.653033050000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.418385490000000,  0.332845490000000,  0.846966950000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.619982110000000,  0.710777530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.709333610000000,  0.763234020000000,  0.555579610000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.709333610000000,  0.763234020000000,  0.944420390000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.667154510000000,  0.581614510000000,  0.346966950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.667154510000000,  0.581614510000000,  0.153033050000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.053900400000000,  0.290666390000000,  0.944420390000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.053900400000000,  0.290666390000000,  0.555579610000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.167089010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.667089010000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.832910990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.332910990000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.236765980000000,  0.290666390000000,  0.444420390000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.236765980000000,  0.290666390000000,  0.055579610000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.053900400000000,  0.763234020000000,  0.444420390000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.053900400000000,  0.763234020000000,  0.055579610000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.236765980000000,  0.946099600000000,  0.944420390000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.236765980000000,  0.946099600000000,  0.555579610000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [     6.195824580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.097912280000000,     5.365741490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.901714230000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.665870270000000,  0.970510480000000,  0.344510280000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.665870270000000,  0.970510480000000,  0.155489720000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.665870270000000,  0.695359790000000,  0.844510280000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.665870270000000,  0.695359790000000,  0.655489720000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.029489520000000,  0.334129730000000,  0.655489720000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.029489520000000,  0.334129730000000,  0.844510280000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.304640210000000,  0.334129730000000,  0.344510280000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.304640210000000,  0.334129730000000,  0.155489720000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.029489520000000,  0.695359790000000,  0.344510280000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.029489520000000,  0.695359790000000,  0.155489720000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.304640210000000,  0.970510480000000,  0.655489720000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.304640210000000,  0.970510480000000,  0.844510280000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.914460000000000,  0.581614510000000,  0.846966950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.914460000000000,  0.581614510000000,  0.653033050000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.090795420000000,  0.710777530000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.914460000000000,  0.332845490000000,  0.153033050000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.914460000000000,  0.332845490000000,  0.346966950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.289222470000000,  0.909204580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.418385490000000,  0.085540000000000,  0.346966950000000 ]    mass: 15.999400    reduced_to: 23  - 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