# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f4b2329-25d1-4f10-b996-7e015d6ff56e/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 Sr4PdO6 / R-3c (167) / materials id 29775](https://mdr.nims.go.jp/datasets/493ed764-70ea-427c-8819-23149e6341f1)

## 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:  - [     4.835103193333338,     2.791548133333330,     3.949243633333329 ] # a  - [    -4.835103196666662,     2.791548133333330,     3.949243633333329 ] # b  - [     0.000000003333338,    -5.583096266666669,     3.949243633333329 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.880891530000000,  0.250000000000002,  0.619108460000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.619108460000000,  0.880891530000002,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 5    coordinates: [  0.250000000000000,  0.619108460000002,  0.880891530000000 ]    mass: 87.620000  - symbol: Sr # 6    coordinates: [  0.119108470000000,  0.750000000000001,  0.380891540000000 ]    mass: 87.620000  - symbol: Sr # 7    coordinates: [  0.380891540000000,  0.119108470000001,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 8    coordinates: [  0.750000000000000,  0.380891540000001,  0.119108470000000 ]    mass: 87.620000  - symbol: Pd # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 10    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 106.420000  - symbol: O  # 11    coordinates: [  0.941181040000000,  0.072975410000001,  0.284561730000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.284561730000000,  0.941181040000001,  0.072975410000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.072975410000000,  0.284561730000001,  0.941181040000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.215438270000000,  0.427024600000001,  0.558818970000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.558818970000000,  0.215438270000001,  0.427024600000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.427024600000000,  0.558818970000001,  0.215438270000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.058818960000000,  0.927024590000002,  0.715438270000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.715438270000000,  0.058818960000002,  0.927024590000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.927024590000000,  0.715438270000002,  0.058818960000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.784561730000000,  0.572975400000002,  0.441181030000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.441181030000000,  0.784561730000002,  0.572975400000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.572975400000000,  0.441181030000002,  0.784561730000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.103410409216716,     0.059704027614241,     0.084404347840142 ] # a*  - [    -0.103410409216716,     0.059704027490761,     0.084404347840142 ] # b*  - [    -0.000000000000000,    -0.119408055105002,     0.084404347840142 ] # c*unit_cell:  lattice:  - [     9.670206390000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.835103200000000,     8.374644399999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.847730900000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.297558200000000,  0.964224870000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.035775130000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.666666670000000,  0.702441800000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.702441800000000,  0.035775130000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.964224870000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.333333330000000,  0.297558200000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 11    coordinates: [  0.964224870000000,  0.297558200000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 12    coordinates: [  0.702441800000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 13    coordinates: [  0.333333330000000,  0.035775130000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 14    coordinates: [  0.369108460000000,  0.369108460000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 15    coordinates: [  0.630891540000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 16    coordinates: [  0.000000000000000,  0.630891540000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 19    coordinates: [  0.630891540000000,  0.630891540000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 20    coordinates: [  0.369108460000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 21    coordinates: [  0.000000000000000,  0.369108460000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 22    coordinates: [  0.035775130000000,  0.702441800000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 23    coordinates: [  0.297558200000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 24    coordinates: [  0.666666670000000,  0.964224870000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Pd # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 26  - symbol: Pd # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 106.420000    reduced_to: 26  - symbol: Pd # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 106.420000    reduced_to: 26  - symbol: O  # 31    coordinates: [  0.508274980000000,  0.148344330000000,  0.432906060000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.851655670000000,  0.359930650000000,  0.432906060000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.640069350000000,  0.491725020000000,  0.432906060000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.815010990000000,  0.841608310000000,  0.400427280000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.158391690000000,  0.973402680000000,  0.400427280000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.026597320000000,  0.184989010000000,  0.400427280000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.491725020000000,  0.851655670000000,  0.567093940000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.148344330000000,  0.640069350000000,  0.567093940000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.359930650000000,  0.508274980000000,  0.567093940000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.184989010000000,  0.158391690000000,  0.599572720000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.841608310000000,  0.026597320000000,  0.599572720000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.973402680000000,  0.815010990000000,  0.599572720000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.174941640000000,  0.481677660000000,  0.766239390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.518322340000000,  0.693263980000000,  0.766239390000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.306736020000000,  0.825058360000000,  0.766239390000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.481677660000000,  0.174941640000000,  0.733760610000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.825058360000000,  0.306736020000000,  0.733760610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.693263980000000,  0.518322340000000,  0.733760610000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.158391690000000,  0.184989010000000,  0.900427280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.815010990000000,  0.973402680000000,  0.900427280000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 51    coordinates: [  0.026597320000000,  0.841608310000000,  0.900427280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 52    coordinates: [  0.851655670000000,  0.491725020000000,  0.932906060000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 53    coordinates: [  0.508274980000000,  0.359930650000000,  0.932906060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 54    coordinates: [  0.640069350000000,  0.148344330000000,  0.932906060000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 55    coordinates: [  0.841608310000000,  0.815010990000000,  0.099572720000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.184989010000000,  0.026597320000000,  0.099572720000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.973402680000000,  0.158391690000000,  0.099572720000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.148344330000000,  0.508274980000000,  0.067093940000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.491725020000000,  0.640069350000000,  0.067093940000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.359930650000000,  0.851655670000000,  0.067093940000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.825058360000000,  0.518322340000000,  0.233760610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.481677660000000,  0.306736020000000,  0.233760610000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.693263980000000,  0.174941640000000,  0.233760610000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.518322340000000,  0.825058360000000,  0.266239390000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.174941640000000,  0.693263980000000,  0.266239390000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.306736020000000,  0.481677660000000,  0.266239390000000 ]    mass: 15.999400    reduced_to: 42supercell:  lattice:  - [     9.670206390000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.835103200000000,     8.374644399999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.847730900000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.297558200000000,  0.964224870000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.035775130000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.666666670000000,  0.702441800000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.702441800000000,  0.035775130000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.964224870000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.333333330000000,  0.297558200000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 11    coordinates: [  0.964224870000000,  0.297558200000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 12    coordinates: [  0.702441800000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 13    coordinates: [  0.333333330000000,  0.035775130000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 14    coordinates: [  0.369108460000000,  0.369108460000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 15    coordinates: [  0.630891540000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 16    coordinates: [  0.000000000000000,  0.630891540000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 19    coordinates: [  0.630891540000000,  0.630891540000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 20    coordinates: [  0.369108460000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 21    coordinates: [  0.000000000000000,  0.369108460000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 22    coordinates: [  0.035775130000000,  0.702441800000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 23    coordinates: [  0.297558200000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 24    coordinates: [  0.666666670000000,  0.964224870000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Pd # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 26  - symbol: Pd # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 106.420000    reduced_to: 26  - symbol: Pd # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 106.420000    reduced_to: 26  - symbol: O  # 31    coordinates: [  0.508274980000000,  0.148344330000000,  0.432906060000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.851655670000000,  0.359930650000000,  0.432906060000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.640069350000000,  0.491725020000000,  0.432906060000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.815010990000000,  0.841608310000000,  0.400427280000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.158391690000000,  0.973402680000000,  0.400427280000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.026597320000000,  0.184989010000000,  0.400427280000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.491725020000000,  0.851655670000000,  0.567093940000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.148344330000000,  0.640069350000000,  0.567093940000000 ]    mass: 15.999400    reduced_to: 38  - 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