# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/233f63d3-e692-4e1f-89e4-6b9387675a5a/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 Sr4PtO6 / R-3c (167) / materials id 4598](https://mdr.nims.go.jp/datasets/b7f6f5f6-e036-4008-b99d-26142b1dd6b5)

## 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:  - [     4.848156313333338,     2.799084356666663,     3.953413809999996 ] # a  - [    -4.848156316666661,     2.799084356666663,     3.953413809999996 ] # b  - [     0.000000003333338,    -5.598168713333336,     3.953413809999996 ] # c  points:  - symbol: O  # 1    coordinates: [  0.573152790000000,  0.441318010000002,  0.785620610000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.441318010000000,  0.785620610000002,  0.573152790000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.785620610000000,  0.573152790000002,  0.441318010000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.926847210000000,  0.714379390000002,  0.058682000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.714379390000000,  0.058682000000002,  0.926847210000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.058682000000000,  0.926847210000002,  0.714379390000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.426847210000000,  0.558681990000001,  0.214379390000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.558681990000000,  0.214379390000001,  0.426847210000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.214379390000000,  0.426847210000001,  0.558681990000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.073152790000000,  0.285620610000001,  0.941318000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.941318000000000,  0.073152790000001,  0.285620610000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.285620610000000,  0.941318000000001,  0.073152790000000 ]    mass: 15.999400  - symbol: Sr # 13    coordinates: [  0.750000000000000,  0.382423030000001,  0.117576980000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.382423030000000,  0.117576980000001,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.117576980000000,  0.750000000000001,  0.382423030000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.250000000000000,  0.617576970000002,  0.882423020000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.617576970000000,  0.882423020000002,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.882423020000000,  0.250000000000002,  0.617576970000000 ]    mass: 87.620000  - symbol: Sr # 19    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 87.620000  - symbol: Pt # 21    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 195.084000  - symbol: Pt # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.103131988226745,     0.059543281159640,     0.084315315662170 ] # a*  - [    -0.103131988226745,     0.059543281036824,     0.084315315662171 ] # b*  - [    -0.000000000000000,    -0.119086562196464,     0.084315315662170 ] # c*unit_cell:  lattice:  - [     9.696312630000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.848156320000000,     8.397253070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.860241430000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.973122320000000,  0.814409860000000,  0.600030470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.841287540000000,  0.026877680000000,  0.600030470000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.185590140000000,  0.158712460000000,  0.600030470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.360211010000000,  0.507954200000000,  0.566636200000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.147743190000000,  0.639788990000000,  0.566636200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.492045800000000,  0.852256810000000,  0.566636200000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.026877680000000,  0.185590140000000,  0.399969530000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.158712460000000,  0.973122320000000,  0.399969530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.814409860000000,  0.841287540000000,  0.399969530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.639788990000000,  0.492045800000000,  0.433363800000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.507954200000000,  0.147743190000000,  0.433363800000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.852256810000000,  0.360211010000000,  0.433363800000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.639788990000000,  0.147743190000000,  0.933363800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.507954200000000,  0.360211010000000,  0.933363800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.852256810000000,  0.492045800000000,  0.933363800000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.026877680000000,  0.841287540000000,  0.899969530000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.814409860000000,  0.973122320000000,  0.899969530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.158712460000000,  0.185590140000000,  0.899969530000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.693544340000000,  0.518923470000000,  0.733302860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.825379130000000,  0.306455660000000,  0.733302860000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.481076530000000,  0.174620870000000,  0.733302860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.306455660000000,  0.825379130000000,  0.766697140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.174620870000000,  0.481076530000000,  0.766697140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.518923470000000,  0.693544340000000,  0.766697140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.306455660000000,  0.481076530000000,  0.266697140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.174620870000000,  0.693544340000000,  0.266697140000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.518923470000000,  0.825379130000000,  0.266697140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.693544340000000,  0.174620870000000,  0.233302860000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.481076530000000,  0.306455660000000,  0.233302860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.825379130000000,  0.518923470000000,  0.233302860000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.360211010000000,  0.852256810000000,  0.066636200000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.492045800000000,  0.639788990000000,  0.066636200000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.147743190000000,  0.507954200000000,  0.066636200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.973122320000000,  0.158712460000000,  0.100030470000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.841287540000000,  0.814409860000000,  0.100030470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.185590140000000,  0.026877680000000,  0.100030470000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.333333330000000,  0.299089690000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.965756360000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.700910310000000,  0.034243640000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.666666670000000,  0.700910310000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.034243640000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.299089690000000,  0.965756360000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 45    coordinates: [  0.000000000000000,  0.632423020000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 46    coordinates: [  0.632423020000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 47    coordinates: [  0.367576980000000,  0.367576980000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 48    coordinates: [  0.333333330000000,  0.034243640000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 49    coordinates: [  0.700910310000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 50    coordinates: [  0.965756360000000,  0.299089690000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 52    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 53    coordinates: [  0.666666670000000,  0.965756360000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 54    coordinates: [  0.299089690000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 55    coordinates: [  0.034243640000000,  0.700910310000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 56    coordinates: [  0.000000000000000,  0.367576980000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 57    coordinates: [  0.367576980000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 58    coordinates: [  0.632423020000000,  0.632423020000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 59    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Pt # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 62  - symbol: Pt # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 62  - symbol: Pt # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 62supercell:  lattice:  - [     9.696312630000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.848156320000000,     8.397253070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.860241430000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.973122320000000,  0.814409860000000,  0.600030470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.841287540000000,  0.026877680000000,  0.600030470000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.185590140000000,  0.158712460000000,  0.600030470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.360211010000000,  0.507954200000000,  0.566636200000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.147743190000000,  0.639788990000000,  0.566636200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.492045800000000,  0.852256810000000,  0.566636200000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.026877680000000,  0.185590140000000,  0.399969530000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.158712460000000,  0.973122320000000,  0.399969530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.814409860000000,  0.841287540000000,  0.399969530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.639788990000000,  0.492045800000000,  0.433363800000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.507954200000000,  0.147743190000000,  0.433363800000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.852256810000000,  0.360211010000000,  0.433363800000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.639788990000000,  0.147743190000000,  0.933363800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.507954200000000,  0.360211010000000,  0.933363800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.852256810000000,  0.492045800000000,  0.933363800000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.026877680000000,  0.841287540000000,  0.899969530000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.814409860000000,  0.973122320000000,  0.899969530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.158712460000000,  0.185590140000000,  0.899969530000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.693544340000000,  0.518923470000000,  0.733302860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.825379130000000,  0.306455660000000,  0.733302860000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.481076530000000,  0.174620870000000,  0.733302860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.306455660000000,  0.825379130000000,  0.766697140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.174620870000000,  0.481076530000000,  0.766697140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.518923470000000,  0.693544340000000,  0.766697140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.306455660000000,  0.481076530000000,  0.266697140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.174620870000000,  0.693544340000000,  0.266697140000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.518923470000000,  0.825379130000000,  0.266697140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.693544340000000,  0.174620870000000,  0.233302860000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.481076530000000,  0.306455660000000,  0.233302860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.825379130000000,  0.518923470000000,  0.233302860000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.360211010000000,  0.852256810000000,  0.066636200000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.492045800000000,  0.639788990000000,  0.066636200000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.147743190000000,  0.507954200000000,  0.066636200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.973122320000000,  0.158712460000000,  0.100030470000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.841287540000000,  0.814409860000000,  0.100030470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.185590140000000,  0.026877680000000,  0.100030470000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.333333330000000,  0.299089690000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.965756360000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.700910310000000,  0.034243640000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.666666670000000,  0.700910310000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.034243640000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.299089690000000,  0.965756360000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 45    coordinates: [  0.000000000000000,  0.632423020000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 46    coordinates: [  0.632423020000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 47    coordinates: [  0.367576980000000,  0.367576980000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 48    coordinates: [  0.333333330000000,  0.034243640000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 49    coordinates: [  0.700910310000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 50    coordinates: [  0.965756360000000,  0.299089690000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 52    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 53    coordinates: [  0.666666670000000,  0.965756360000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 54    coordinates: [  0.299089690000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 38  - 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