# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37f562cf-a8aa-4840-a234-40c68b73f29d/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 NaSr3BiO6 / R-3c (167) / materials id 555812](https://mdr.nims.go.jp/datasets/3df04efb-5b09-4088-9114-9f46757c519e)

## 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:  - [     4.964912516666672,     2.866493576666663,     3.917571473333329 ] # a  - [    -4.964912513333328,     2.866493576666663,     3.917571473333329 ] # b  - [    -0.000000003333328,    -5.732987153333336,     3.917571473333329 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 22.989769  - symbol: Sr # 3    coordinates: [  0.399667470000000,  0.100332540000001,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.250000000000000,  0.600332530000002,  0.899667460000000 ]    mass: 87.620000  - symbol: Sr # 5    coordinates: [  0.750000000000000,  0.399667470000001,  0.100332540000000 ]    mass: 87.620000  - symbol: Sr # 6    coordinates: [  0.600332530000000,  0.899667460000002,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 7    coordinates: [  0.100332540000000,  0.750000000000001,  0.399667470000000 ]    mass: 87.620000  - symbol: Sr # 8    coordinates: [  0.899667460000000,  0.250000000000002,  0.600332530000000 ]    mass: 87.620000  - symbol: Bi # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 208.980400  - symbol: O  # 11    coordinates: [  0.444884450000000,  0.792764570000002,  0.572584250000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.572584250000000,  0.444884460000002,  0.792764560000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.427415750000000,  0.555115540000001,  0.207235440000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.292764560000000,  0.944884460000001,  0.072584240000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.207235440000000,  0.427415740000001,  0.555115550000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.555115550000000,  0.207235430000001,  0.427415750000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.072584240000000,  0.292764570000001,  0.944884450000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.944884450000000,  0.072584250000001,  0.292764560000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.707235440000000,  0.055115540000002,  0.927415760000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.792764560000000,  0.572584260000002,  0.444884450000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.927415760000000,  0.707235430000002,  0.055115550000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.055115550000000,  0.927415750000002,  0.707235440000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.100706709028487,     0.058143045515780,     0.085086726713811 ] # a*  - [    -0.100706709028487,     0.058143045632888,     0.085086726713811 ] # b*  - [    -0.000000000000000,    -0.116286091148669,     0.085086726713811 ] # c*unit_cell:  lattice:  - [     9.929825030000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.964912510000000,     8.599480730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.752714420000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Sr # 7    coordinates: [  0.983000800000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.666666670000000,  0.683665870000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.333333330000000,  0.316334130000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.016999200000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.683665870000000,  0.016999200000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.316334130000000,  0.983000800000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 13    coordinates: [  0.649667460000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 14    coordinates: [  0.333333330000000,  0.016999200000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 15    coordinates: [  0.000000000000000,  0.649667460000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 16    coordinates: [  0.683665870000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 17    coordinates: [  0.350332540000000,  0.350332540000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 18    coordinates: [  0.983000800000000,  0.316334130000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 19    coordinates: [  0.316334130000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 20    coordinates: [  0.000000000000000,  0.350332540000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 21    coordinates: [  0.666666670000000,  0.983000800000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 22    coordinates: [  0.350332540000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 23    coordinates: [  0.016999200000000,  0.683665870000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 24    coordinates: [  0.649667460000000,  0.649667460000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Bi # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 208.980400    reduced_to: 26  - symbol: O  # 31    coordinates: [  0.841473360000000,  0.030826840000000,  0.603411090000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.969173160000000,  0.810646530000000,  0.603411090000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.030826840000000,  0.189353470000000,  0.396588910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.856020140000000,  0.364160180000000,  0.436744420000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.810646530000000,  0.841473360000000,  0.396588910000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.158526640000000,  0.969173160000000,  0.396588910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.635839820000000,  0.491859970000000,  0.436744420000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.508140030000000,  0.143979860000000,  0.436744420000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.143979860000000,  0.635839820000000,  0.563255580000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.189353470000000,  0.158526640000000,  0.603411090000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.364160180000000,  0.508140030000000,  0.563255580000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.491859970000000,  0.856020140000000,  0.563255580000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.508140030000000,  0.364160180000000,  0.936744420000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.635839820000000,  0.143979860000000,  0.936744420000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.697493510000000,  0.522686800000000,  0.729922240000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.522686800000000,  0.697493510000000,  0.770077760000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.477313200000000,  0.174806700000000,  0.729922240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.825193300000000,  0.302506490000000,  0.729922240000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.302506490000000,  0.825193300000000,  0.770077760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.174806700000000,  0.477313200000000,  0.770077760000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 51    coordinates: [  0.810646530000000,  0.969173160000000,  0.896588910000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 52    coordinates: [  0.856020140000000,  0.491859970000000,  0.936744420000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 53    coordinates: [  0.030826840000000,  0.841473360000000,  0.896588910000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 54    coordinates: [  0.158526640000000,  0.189353470000000,  0.896588910000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 55    coordinates: [  0.174806700000000,  0.697493510000000,  0.270077760000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.302506490000000,  0.477313200000000,  0.270077760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.364160180000000,  0.856020140000000,  0.063255580000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.189353470000000,  0.030826840000000,  0.103411090000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.143979860000000,  0.508140030000000,  0.063255580000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.491859970000000,  0.635839820000000,  0.063255580000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.969173160000000,  0.158526640000000,  0.103411090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.841473360000000,  0.810646530000000,  0.103411090000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.477313200000000,  0.302506490000000,  0.229922240000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.522686800000000,  0.825193300000000,  0.270077760000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.697493510000000,  0.174806700000000,  0.229922240000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.825193300000000,  0.522686800000000,  0.229922240000000 ]    mass: 15.999400    reduced_to: 42supercell:  lattice:  - [     9.929825030000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.964912510000000,     8.599480730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.752714420000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Sr # 7    coordinates: [  0.983000800000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.666666670000000,  0.683665870000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.333333330000000,  0.316334130000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.016999200000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.683665870000000,  0.016999200000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.316334130000000,  0.983000800000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 13    coordinates: [  0.649667460000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 14    coordinates: [  0.333333330000000,  0.016999200000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 15    coordinates: [  0.000000000000000,  0.649667460000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 16    coordinates: [  0.683665870000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 17    coordinates: [  0.350332540000000,  0.350332540000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 18    coordinates: [  0.983000800000000,  0.316334130000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 19    coordinates: [  0.316334130000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 20    coordinates: [  0.000000000000000,  0.350332540000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 21    coordinates: [  0.666666670000000,  0.983000800000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 22    coordinates: [  0.350332540000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 23    coordinates: [  0.016999200000000,  0.683665870000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 24    coordinates: [  0.649667460000000,  0.649667460000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Bi # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 208.980400    reduced_to: 26  - symbol: O  # 31    coordinates: [  0.841473360000000,  0.030826840000000,  0.603411090000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.969173160000000,  0.810646530000000,  0.603411090000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.030826840000000,  0.189353470000000,  0.396588910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.856020140000000,  0.364160180000000,  0.436744420000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.810646530000000,  0.841473360000000,  0.396588910000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.158526640000000,  0.969173160000000,  0.396588910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.635839820000000,  0.491859970000000,  0.436744420000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.508140030000000,  0.143979860000000,  0.436744420000000 ]    mass: 15.999400    reduced_to: 38  - 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