# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ec57c2b-5e5c-416b-9f5b-b8bcd4b2e812/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 YAlO3 / R-3c (167) / materials id 756214](https://mdr.nims.go.jp/datasets/6fa538e4-7073-4c3a-b8db-18ca477bdb62)

## 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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.628171306666669,     1.517375413333332,     4.199038099999996 ] # a  - [    -2.628171303333330,     1.517375413333332,     4.199038099999996 ] # b  - [    -0.000000003333331,    -3.034750826666668,     4.199038099999996 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 88.905850  - symbol: Al # 3    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.500000000000000,  0.500000000000001,  0.500000000000000 ]    mass: 26.981539  - symbol: O  # 5    coordinates: [  0.174201430000000,  0.750000000000001,  0.325798580000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.325798580000000,  0.174201430000001,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.674201420000002,  0.825798570000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.750000000000000,  0.325798580000001,  0.174201430000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.674201420000000,  0.825798570000002,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.825798570000000,  0.250000000000002,  0.674201420000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.190246350779635,     0.109838781414983,     0.079383260021702 ] # a*  - [    -0.190246350779635,     0.109838781832912,     0.079383260021702 ] # b*  - [    -0.000000000000000,    -0.219677563247894,     0.079383260021702 ] # c*unit_cell:  lattice:  - [     5.256342610000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.628171300000000,     4.552126240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.597114299999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Al # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 8  - symbol: O  # 13    coordinates: [  0.757534760000000,  0.090868090000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.909131910000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.666666670000000,  0.757534760000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.333333330000000,  0.242465240000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.090868090000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.242465240000000,  0.909131910000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.424201420000000,  0.424201420000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.575798580000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.333333330000000,  0.090868090000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.575798580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 23    coordinates: [  0.757534760000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.909131910000000,  0.242465240000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.090868090000000,  0.757534760000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.242465240000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.424201420000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.666666670000000,  0.909131910000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.424201420000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.575798580000000,  0.575798580000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    10.512685220000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.256342600000000,     9.104252480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.597114299999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Al # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 45    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 46    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 47    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 48    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 29  - symbol: O  # 49    coordinates: [  0.378767380000000,  0.045434045000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.878767380000000,  0.045434045000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.378767380000000,  0.545434045000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.878767380000000,  0.545434045000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.454565955000000,  0.333333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.954565955000000,  0.333333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.454565955000000,  0.833333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.954565955000000,  0.833333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.333333335000000,  0.378767380000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.833333335000000,  0.378767380000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.333333335000000,  0.878767380000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.833333335000000,  0.878767380000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.166666665000000,  0.121232620000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.666666665000000,  0.121232620000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.166666665000000,  0.621232620000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.666666665000000,  0.621232620000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.045434045000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.545434045000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.045434045000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.545434045000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.121232620000000,  0.454565955000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.621232620000000,  0.454565955000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.121232620000000,  0.954565955000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.621232620000000,  0.954565955000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.212100710000000,  0.212100710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.712100710000000,  0.212100710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.212100710000000,  0.712100710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 76    coordinates: [  0.712100710000000,  0.712100710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 77    coordinates: [  0.287899290000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.787899290000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.287899290000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 80    coordinates: [  0.787899290000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 81    coordinates: [  0.166666665000000,  0.045434045000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.666666665000000,  0.045434045000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 83    coordinates: [  0.166666665000000,  0.545434045000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 84    coordinates: [  0.666666665000000,  0.545434045000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.287899290000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 61  - 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