# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c6fb61e-fc68-462f-964c-75ef6175ecb6/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 ErBiO3 / R3c (161) / materials id 754943](https://mdr.nims.go.jp/datasets/b34f169b-5824-4c20-8851-eb2d086f2534)

## 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: "R3c"  number: 161  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:  - [     2.960379273333337,     1.709175773333332,     4.946574953333328 ] # a  - [    -2.960379276666664,     1.709175773333332,     4.946574953333328 ] # b  - [     0.000000003333336,    -3.418351546666668,     4.946574953333328 ] # c  points:  - symbol: Er # 1    coordinates: [  0.276700790000000,  0.276700790000001,  0.276700790000000 ]    mass: 167.259000  - symbol: Er # 2    coordinates: [  0.776700790000000,  0.776700780000000,  0.776700790000000 ]    mass: 167.259000  - symbol: Bi # 3    coordinates: [  0.493252330000000,  0.493252340000001,  0.493252330000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.993252330000000,  0.993252320000001,  0.993252330000000 ]    mass: 208.980400  - symbol: O  # 5    coordinates: [  0.141714840000000,  0.922244840000001,  0.587681210000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.922244830000000,  0.587681220000001,  0.141714840000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.587681210000000,  0.141714850000001,  0.922244830000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.422244840000000,  0.641714860000000,  0.087681210000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.087681210000000,  0.422244850000000,  0.641714850000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.641714850000000,  0.087681220000000,  0.422244840000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.168897277528738,     0.097512888696707,     0.067386694122306 ] # a*  - [    -0.168897277528738,     0.097512888367314,     0.067386694122306 ] # b*  - [     0.000000000000000,    -0.195025777064022,     0.067386694122306 ] # c*unit_cell:  lattice:  - [     5.920758550000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.960379280000000,     5.127527320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.839724860000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.276700790000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.110034120000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.610034120000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.443367450000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.943367450000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.776700790000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.159919000000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.326585660000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.493252330000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.659919000000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.826585660000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.993252330000000 ]    mass: 208.980400    reduced_to: 8  - symbol: O  # 13    coordinates: [  0.924501210000000,  0.629532420000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.705031200000000,  0.075498790000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.370467580000000,  0.294968800000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.371697870000000,  0.962865760000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.037134240000000,  0.408832120000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.591167880000000,  0.628302130000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.591167880000000,  0.962865760000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.371697870000000,  0.408832120000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.037134240000000,  0.628302130000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 22    coordinates: [  0.038364530000000,  0.296199090000000,  0.383880300000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 23    coordinates: [  0.703800910000000,  0.742165460000000,  0.383880300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.257834540000000,  0.961635470000000,  0.383880300000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.257834540000000,  0.296199090000000,  0.883880300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.038364530000000,  0.742165460000000,  0.883880300000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.703800910000000,  0.961635470000000,  0.883880300000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.705031200000000,  0.629532420000000,  0.717213630000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.370467580000000,  0.075498790000000,  0.717213630000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.924501210000000,  0.294968800000000,  0.717213630000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    11.841517100000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.920758560000000,    10.255054640000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.839724860000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.276700790000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.276700790000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.276700790000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.276700790000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.110034120000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.110034120000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.110034120000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.110034120000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.610034120000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.610034120000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.610034120000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.610034120000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.443367450000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.443367450000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.443367450000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.443367450000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.943367450000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.943367450000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.943367450000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.943367450000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.776700790000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.776700790000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.776700790000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.776700790000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Bi # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.159919000000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.159919000000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.159919000000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.159919000000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.326585660000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.326585660000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.326585660000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.326585660000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.493252330000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.493252330000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.493252330000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.493252330000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 37    coordinates: [  0.166666665000000,  0.333333335000000,  0.659919000000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 38    coordinates: [  0.666666665000000,  0.333333335000000,  0.659919000000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 39    coordinates: [  0.166666665000000,  0.833333335000000,  0.659919000000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 40    coordinates: [  0.666666665000000,  0.833333335000000,  0.659919000000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 41    coordinates: [  0.333333335000000,  0.166666665000000,  0.826585660000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 42    coordinates: [  0.833333335000000,  0.166666665000000,  0.826585660000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 43    coordinates: [  0.333333335000000,  0.666666665000000,  0.826585660000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 44    coordinates: [  0.833333335000000,  0.666666665000000,  0.826585660000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.993252330000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.993252330000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.993252330000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.993252330000000 ]    mass: 208.980400    reduced_to: 29  - symbol: O  # 49    coordinates: [  0.462250605000000,  0.314766210000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.962250605000000,  0.314766210000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.462250605000000,  0.814766210000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.962250605000000,  0.814766210000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.352515600000000,  0.037749395000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.852515600000000,  0.037749395000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.352515600000000,  0.537749395000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.852515600000000,  0.537749395000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.185233790000000,  0.147484400000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.685233790000000,  0.147484400000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.185233790000000,  0.647484400000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.685233790000000,  0.647484400000000,  0.217213630000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.185848935000000,  0.481432880000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.685848935000000,  0.481432880000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.185848935000000,  0.981432880000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.685848935000000,  0.981432880000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.018567120000000,  0.204416060000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.518567120000000,  0.204416060000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.018567120000000,  0.704416060000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.518567120000000,  0.704416060000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.295583940000000,  0.314151065000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.795583940000000,  0.314151065000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.295583940000000,  0.814151065000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.795583940000000,  0.814151065000000,  0.050546970000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.295583940000000,  0.481432880000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.795583940000000,  0.481432880000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.295583940000000,  0.981432880000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 76    coordinates: [  0.795583940000000,  0.981432880000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 77    coordinates: [  0.185848935000000,  0.204416060000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.685848935000000,  0.204416060000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.185848935000000,  0.704416060000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 80    coordinates: [  0.685848935000000,  0.704416060000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 81    coordinates: [  0.018567120000000,  0.314151065000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.518567120000000,  0.314151065000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 83    coordinates: [  0.018567120000000,  0.814151065000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 84    coordinates: [  0.518567120000000,  0.814151065000000,  0.550546970000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 85    coordinates: [  0.019182265000000,  0.148099545000000,  0.383880300000000 ]    mass: 15.999400    reduced_to: 61  - 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