# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef5527d9-aa4b-42e1-94e4-fcafff3b69da/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 ErTa7O19 / P-6c2 (188) / materials id 773103](https://mdr.nims.go.jp/datasets/22db98f0-48c5-436a-a33c-444599b186c5)

## 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:  - [     6.193749050000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.096874530000000,     5.363944020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.893199310000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 167.259000  - symbol: Er # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Ta # 3    coordinates: [  0.665758580000000,  0.970411060000000,  0.844556250000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.665758580000000,  0.970411060000000,  0.655443750000000 ]    mass: 180.947880  - symbol: Ta # 5    coordinates: [  0.665758580000000,  0.695347530000000,  0.155443750000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.665758580000000,  0.695347530000000,  0.344556250000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.029588940000000,  0.334241420000000,  0.344556250000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.029588940000000,  0.334241420000000,  0.155443750000000 ]    mass: 180.947880  - symbol: Ta # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 11    coordinates: [  0.304652470000000,  0.334241420000000,  0.844556250000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.304652470000000,  0.334241420000000,  0.655443750000000 ]    mass: 180.947880  - symbol: Ta # 13    coordinates: [  0.029588940000000,  0.695347530000000,  0.844556250000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.029588940000000,  0.695347530000000,  0.655443750000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.304652470000000,  0.970411060000000,  0.155443750000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.304652470000000,  0.970411060000000,  0.344556250000000 ]    mass: 180.947880  - symbol: O  # 17    coordinates: [  0.914431040000000,  0.581622170000000,  0.152998720000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.914431040000000,  0.581622170000000,  0.347001280000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.090915400000000,  0.711026600000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.914431040000000,  0.332808870000000,  0.652998720000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.914431040000000,  0.332808870000000,  0.847001280000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.288973400000000,  0.909084600000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.418377830000000,  0.085568960000000,  0.847001280000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.418377830000000,  0.085568960000000,  0.652998720000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.090915400000000,  0.379888800000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.870414720000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.129585280000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.370414720000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.629585280000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.288973400000000,  0.379888800000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.667191130000000,  0.085568960000000,  0.347001280000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.667191130000000,  0.085568960000000,  0.152998720000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.620111200000000,  0.909084600000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.708458300000000,  0.945371720000000,  0.944550860000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.708458300000000,  0.945371720000000,  0.555449140000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.418377830000000,  0.332808870000000,  0.152998720000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.418377830000000,  0.332808870000000,  0.347001280000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.620111200000000,  0.711026600000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.708458300000000,  0.763086580000000,  0.444550860000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.708458300000000,  0.763086580000000,  0.055449140000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.667191130000000,  0.581622170000000,  0.847001280000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.667191130000000,  0.581622170000000,  0.652998720000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.054628280000000,  0.291541700000000,  0.444550860000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.054628280000000,  0.291541700000000,  0.055449140000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.666887540000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.333112460000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.166887540000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.833112460000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.236913420000000,  0.291541700000000,  0.944550860000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.236913420000000,  0.291541700000000,  0.555449140000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.054628280000000,  0.763086580000000,  0.944550860000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.054628280000000,  0.763086580000000,  0.555449140000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.236913420000000,  0.945371720000000,  0.055449140000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.236913420000000,  0.945371720000000,  0.444550860000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.161453102463039,     0.093214992353195,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.186429984405393,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.050268435178112 ] # c*unit_cell:  lattice:  - [     6.193749050000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.096874530000000,     5.363944020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.893199310000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.665758580000000,  0.970411060000000,  0.844556250000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.665758580000000,  0.970411060000000,  0.655443750000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.665758580000000,  0.695347530000000,  0.155443750000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.665758580000000,  0.695347530000000,  0.344556250000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.029588940000000,  0.334241420000000,  0.344556250000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.029588940000000,  0.334241420000000,  0.155443750000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.304652470000000,  0.334241420000000,  0.844556250000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.304652470000000,  0.334241420000000,  0.655443750000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.029588940000000,  0.695347530000000,  0.844556250000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.029588940000000,  0.695347530000000,  0.655443750000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.304652470000000,  0.970411060000000,  0.155443750000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.304652470000000,  0.970411060000000,  0.344556250000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.914431040000000,  0.581622170000000,  0.152998720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.914431040000000,  0.581622170000000,  0.347001280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.090915400000000,  0.711026600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.914431040000000,  0.332808870000000,  0.652998720000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.914431040000000,  0.332808870000000,  0.847001280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.288973400000000,  0.909084600000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.418377830000000,  0.085568960000000,  0.847001280000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.418377830000000,  0.085568960000000,  0.652998720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.090915400000000,  0.379888800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.870414720000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.129585280000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.370414720000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.629585280000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.288973400000000,  0.379888800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.667191130000000,  0.085568960000000,  0.347001280000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.667191130000000,  0.085568960000000,  0.152998720000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.620111200000000,  0.909084600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.708458300000000,  0.945371720000000,  0.944550860000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.708458300000000,  0.945371720000000,  0.555449140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.418377830000000,  0.332808870000000,  0.152998720000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.418377830000000,  0.332808870000000,  0.347001280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.620111200000000,  0.711026600000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.708458300000000,  0.763086580000000,  0.444550860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.708458300000000,  0.763086580000000,  0.055449140000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.667191130000000,  0.581622170000000,  0.847001280000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.667191130000000,  0.581622170000000,  0.652998720000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.054628280000000,  0.291541700000000,  0.444550860000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.054628280000000,  0.291541700000000,  0.055449140000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.666887540000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.333112460000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.166887540000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.833112460000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.236913420000000,  0.291541700000000,  0.944550860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.236913420000000,  0.291541700000000,  0.555449140000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.054628280000000,  0.763086580000000,  0.944550860000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.054628280000000,  0.763086580000000,  0.555449140000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.236913420000000,  0.945371720000000,  0.055449140000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.236913420000000,  0.945371720000000,  0.444550860000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [     6.193749050000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.096874530000000,     5.363944020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.893199310000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.665758580000000,  0.970411060000000,  0.844556250000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.665758580000000,  0.970411060000000,  0.655443750000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.665758580000000,  0.695347530000000,  0.155443750000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.665758580000000,  0.695347530000000,  0.344556250000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.029588940000000,  0.334241420000000,  0.344556250000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.029588940000000,  0.334241420000000,  0.155443750000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.304652470000000,  0.334241420000000,  0.844556250000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.304652470000000,  0.334241420000000,  0.655443750000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.029588940000000,  0.695347530000000,  0.844556250000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.029588940000000,  0.695347530000000,  0.655443750000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.304652470000000,  0.970411060000000,  0.155443750000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.304652470000000,  0.970411060000000,  0.344556250000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.914431040000000,  0.581622170000000,  0.152998720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.914431040000000,  0.581622170000000,  0.347001280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.090915400000000,  0.711026600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.914431040000000,  0.332808870000000,  0.652998720000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.914431040000000,  0.332808870000000,  0.847001280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.288973400000000,  0.909084600000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.418377830000000,  0.085568960000000,  0.847001280000000 ]    mass: 15.999400    reduced_to: 23  - 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