# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3df7bdab-5250-4b19-aa58-12ffd4724957/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 BaSrTa2O7 / Immm (71) / materials id 559151](https://mdr.nims.go.jp/datasets/74cc6295-33a3-4a25-b19a-ee3a58f66f52)

## 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: "Immm"  number: 71  Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.995783820000000,     3.911884790000000,    10.107215195000000 ] # a  - [     1.995783820000000,    -3.911884790000000,    10.107215195000000 ] # b  - [     1.995783820000000,     3.911884790000000,   -10.107215195000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.238972870000000,  0.238972870000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.761027130000000,  0.761027130000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Ta # 5    coordinates: [  0.350623700000000,  0.602711340000000,  0.747912360000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.854798980000000,  0.602711340000000,  0.252087640000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.649376300000000,  0.397288660000000,  0.252087640000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.145201020000000,  0.397288660000000,  0.747912360000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.921548570000000,  0.421548570000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.661270880000000,  0.907920550000000,  0.753350330000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.845429780000000,  0.092079450000000,  0.753350330000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.605814930000000,  0.306655560000000,  0.299159370000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.289858830000000,  0.500000000000000,  0.789858830000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.154570220000000,  0.907920550000000,  0.246649670000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.992503810000000,  0.693344440000000,  0.299159370000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.710141170000000,  0.500000000000000,  0.210141170000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.394185070000000,  0.693344440000000,  0.700840630000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.386245500000000,  0.386245500000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.078451430000000,  0.578451430000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.338729120000000,  0.092079450000000,  0.246649670000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.007496190000000,  0.306655560000000,  0.700840630000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.613754500000000,  0.613754500000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.127815625163133,     0.049469610605239 ] # a*  - [     0.250528135857921,     0.000000000000000,     0.049469610605239 ] # b*  - [     0.250528135857921,     0.127815625163133,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.991567640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.823769580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.214430390000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.738972870000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.761027130000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.238972870000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.261027130000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Ta # 9    coordinates: [  0.000000000000000,  0.747912360000000,  0.602711340000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.000000000000000,  0.252087640000000,  0.602711340000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.500000000000000,  0.752087640000000,  0.897288660000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.500000000000000,  0.247912360000000,  0.897288660000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.500000000000000,  0.247912360000000,  0.102711340000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 14    coordinates: [  0.500000000000000,  0.752087640000000,  0.102711340000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 15    coordinates: [  0.000000000000000,  0.252087640000000,  0.397288660000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 16    coordinates: [  0.000000000000000,  0.747912360000000,  0.397288660000000 ]    mass: 180.947880    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.921548570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.753350330000000,  0.907920550000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.253350330000000,  0.592079450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.799159370000000,  0.806655560000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.789858830000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.246649670000000,  0.907920550000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.299159370000000,  0.693344440000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.210141170000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.700840630000000,  0.693344440000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.886245500000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.578451430000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.746649670000000,  0.592079450000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.200840630000000,  0.806655560000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.613754500000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.421548570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.253350330000000,  0.407920550000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.753350330000000,  0.092079450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.299159370000000,  0.306655560000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.289858830000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.746649670000000,  0.407920550000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.799159370000000,  0.193344440000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.710141170000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.200840630000000,  0.193344440000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.386245500000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.078451430000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.246649670000000,  0.092079450000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.700840630000000,  0.306655560000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.113754500000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [     7.983135280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.823769580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.214430390000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.500000000000000,  0.738972870000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.750000000000000,  0.500000000000000,  0.738972870000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.761027130000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.761027130000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.238972870000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.238972870000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.261027130000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.261027130000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Sr # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Ta # 17    coordinates: [  0.000000000000000,  0.747912360000000,  0.602711340000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.500000000000000,  0.747912360000000,  0.602711340000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 19    coordinates: [  0.000000000000000,  0.252087640000000,  0.602711340000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.500000000000000,  0.252087640000000,  0.602711340000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 21    coordinates: [  0.250000000000000,  0.752087640000000,  0.897288660000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.750000000000000,  0.752087640000000,  0.897288660000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 23    coordinates: [  0.250000000000000,  0.247912360000000,  0.897288660000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 24    coordinates: [  0.750000000000000,  0.247912360000000,  0.897288660000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 25    coordinates: [  0.250000000000000,  0.247912360000000,  0.102711340000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 26    coordinates: [  0.750000000000000,  0.247912360000000,  0.102711340000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 27    coordinates: [  0.250000000000000,  0.752087640000000,  0.102711340000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 28    coordinates: [  0.750000000000000,  0.752087640000000,  0.102711340000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 29    coordinates: [  0.000000000000000,  0.252087640000000,  0.397288660000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 30    coordinates: [  0.500000000000000,  0.252087640000000,  0.397288660000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 31    coordinates: [  0.000000000000000,  0.747912360000000,  0.397288660000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 32    coordinates: [  0.500000000000000,  0.747912360000000,  0.397288660000000 ]    mass: 180.947880    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.000000000000000,  0.921548570000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.000000000000000,  0.921548570000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.753350330000000,  0.907920550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.753350330000000,  0.907920550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.253350330000000,  0.592079450000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.750000000000000,  0.253350330000000,  0.592079450000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.799159370000000,  0.806655560000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.799159370000000,  0.806655560000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.789858830000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.789858830000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.246649670000000,  0.907920550000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.246649670000000,  0.907920550000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.299159370000000,  0.693344440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.299159370000000,  0.693344440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.210141170000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.210141170000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.700840630000000,  0.693344440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.700840630000000,  0.693344440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.886245500000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.886245500000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.578451430000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.578451430000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.250000000000000,  0.746649670000000,  0.592079450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.750000000000000,  0.746649670000000,  0.592079450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.250000000000000,  0.200840630000000,  0.806655560000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.750000000000000,  0.200840630000000,  0.806655560000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.613754500000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.613754500000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.421548570000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.500000000000000,  0.421548570000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 63    coordinates: [  0.250000000000000,  0.253350330000000,  0.407920550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 64    coordinates: [  0.750000000000000,  0.253350330000000,  0.407920550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.753350330000000,  0.092079450000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.753350330000000,  0.092079450000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.299159370000000,  0.306655560000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.299159370000000,  0.306655560000000 ]    mass: 15.999400    reduced_to: 39  - 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