# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a77a5e36-1db0-477f-8a65-c9b56334d474/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 Dy(BiO2)3 / R-3 (148) / materials id 769364](https://mdr.nims.go.jp/datasets/910685a7-3413-44a1-8ed1-ad99f1d0ecee)

## 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-3"  number: 148  Hall_symbol: "-R 3"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:  - [     5.026770346666671,     2.902207213333330,     3.773118203333329 ] # a  - [    -5.026770343333328,     2.902207213333330,     3.773118203333329 ] # b  - [    -0.000000003333329,    -5.804414426666670,     3.773118203333329 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000  - symbol: Dy # 2    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 162.500000  - symbol: Bi # 3    coordinates: [  0.556190900000000,  0.251267640000001,  0.070425430000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.070425430000000,  0.556190900000001,  0.251267640000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.748732360000000,  0.929574570000002,  0.443809100000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.251267640000000,  0.070425430000001,  0.556190900000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.929574570000000,  0.443809100000002,  0.748732360000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.443809100000000,  0.748732360000002,  0.929574570000000 ]    mass: 208.980400  - symbol: O  # 9    coordinates: [  0.690859140000000,  0.928254550000002,  0.071146520000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.928853480000000,  0.309140860000001,  0.071745450000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.399621580000000,  0.526892750000001,  0.188392260000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.071745450000000,  0.928853480000001,  0.309140860000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.526892760000000,  0.188392250000001,  0.399621580000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.811607740000000,  0.600378430000002,  0.473107240000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.188392260000000,  0.399621570000001,  0.526892760000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.473107240000000,  0.811607750000002,  0.600378420000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.928254550000000,  0.071146520000002,  0.690859140000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.600378420000000,  0.473107250000002,  0.811607740000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.071146520000000,  0.690859140000002,  0.928254550000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.309140860000000,  0.071745450000001,  0.928853480000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.099467444439219,     0.057427555735919,     0.088344259408267 ] # a*  - [    -0.099467444439219,     0.057427555850163,     0.088344259408267 ] # b*  - [     0.000000000000000,    -0.114855111586082,     0.088344259408267 ] # c*unit_cell:  lattice:  - [    10.053540690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.026770340000000,     8.706621640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.319354610000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.263562910000000,  0.222202560000000,  0.292627990000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.777797440000000,  0.041360350000000,  0.292627990000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.041360350000000,  0.263562910000000,  0.707372010000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.958639650000000,  0.736437090000000,  0.292627990000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.222202560000000,  0.958639650000000,  0.707372010000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.736437090000000,  0.777797440000000,  0.707372010000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.930229570000000,  0.555535890000000,  0.625961320000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 14    coordinates: [  0.444464110000000,  0.374693680000000,  0.625961320000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 15    coordinates: [  0.708027020000000,  0.596896240000000,  0.040705350000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 16    coordinates: [  0.625306320000000,  0.069770430000000,  0.625961320000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 17    coordinates: [  0.888869220000000,  0.291972980000000,  0.040705350000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 18    coordinates: [  0.403103760000000,  0.111130780000000,  0.040705350000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 19    coordinates: [  0.596896240000000,  0.888869220000000,  0.959294650000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 20    coordinates: [  0.111130780000000,  0.708027020000000,  0.959294650000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 21    coordinates: [  0.374693680000000,  0.930229570000000,  0.374038680000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 22    coordinates: [  0.291972980000000,  0.403103760000000,  0.959294650000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 23    coordinates: [  0.555535890000000,  0.625306320000000,  0.374038680000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 24    coordinates: [  0.069770430000000,  0.444464110000000,  0.374038680000000 ]    mass: 208.980400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.127439070000000,  0.492273550000000,  0.563420070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.492273550000000,  0.364834480000000,  0.436579930000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.027986050000000,  0.183243270000000,  0.371635530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.635165520000000,  0.127439070000000,  0.436579930000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.155257230000000,  0.972013950000000,  0.371635530000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.183243270000000,  0.155257230000000,  0.628364470000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.816756730000000,  0.844742770000000,  0.371635530000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.844742770000000,  0.027986050000000,  0.628364470000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.364834480000000,  0.872560930000000,  0.563420070000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.972013950000000,  0.816756730000000,  0.628364470000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.507726450000000,  0.635165520000000,  0.563420070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.872560930000000,  0.507726450000000,  0.436579930000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.794105730000000,  0.825606890000000,  0.896753410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.158940220000000,  0.698167810000000,  0.769913260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.694652720000000,  0.516576600000000,  0.704968860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.301832190000000,  0.460772400000000,  0.769913260000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.821923890000000,  0.305347280000000,  0.704968860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.849909940000000,  0.488590560000000,  0.961697800000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.483423400000000,  0.178076110000000,  0.704968860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.511409440000000,  0.361319390000000,  0.961697800000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.031501140000000,  0.205894270000000,  0.896753410000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.638680610000000,  0.150090060000000,  0.961697800000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.174393110000000,  0.968498860000000,  0.896753410000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.539227600000000,  0.841059780000000,  0.769913260000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.460772400000000,  0.158940220000000,  0.230086740000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.825606890000000,  0.031501140000000,  0.103246590000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.361319390000000,  0.849909940000000,  0.038302200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.968498860000000,  0.794105730000000,  0.103246590000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.488590560000000,  0.638680610000000,  0.038302200000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.516576600000000,  0.821923890000000,  0.295031140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.150090060000000,  0.511409440000000,  0.038302200000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.178076110000000,  0.694652720000000,  0.295031140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.698167810000000,  0.539227600000000,  0.230086740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.305347280000000,  0.483423400000000,  0.295031140000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.841059780000000,  0.301832190000000,  0.230086740000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.205894270000000,  0.174393110000000,  0.103246590000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [    10.053540690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.026770340000000,     8.706621640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.319354610000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.263562910000000,  0.222202560000000,  0.292627990000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.777797440000000,  0.041360350000000,  0.292627990000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.041360350000000,  0.263562910000000,  0.707372010000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.958639650000000,  0.736437090000000,  0.292627990000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.222202560000000,  0.958639650000000,  0.707372010000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.736437090000000,  0.777797440000000,  0.707372010000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.930229570000000,  0.555535890000000,  0.625961320000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 14    coordinates: [  0.444464110000000,  0.374693680000000,  0.625961320000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 15    coordinates: [  0.708027020000000,  0.596896240000000,  0.040705350000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 16    coordinates: [  0.625306320000000,  0.069770430000000,  0.625961320000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 17    coordinates: [  0.888869220000000,  0.291972980000000,  0.040705350000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 18    coordinates: [  0.403103760000000,  0.111130780000000,  0.040705350000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 19    coordinates: [  0.596896240000000,  0.888869220000000,  0.959294650000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 20    coordinates: [  0.111130780000000,  0.708027020000000,  0.959294650000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 21    coordinates: [  0.374693680000000,  0.930229570000000,  0.374038680000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 22    coordinates: [  0.291972980000000,  0.403103760000000,  0.959294650000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 23    coordinates: [  0.555535890000000,  0.625306320000000,  0.374038680000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 24    coordinates: [  0.069770430000000,  0.444464110000000,  0.374038680000000 ]    mass: 208.980400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.127439070000000,  0.492273550000000,  0.563420070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.492273550000000,  0.364834480000000,  0.436579930000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.027986050000000,  0.183243270000000,  0.371635530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.635165520000000,  0.127439070000000,  0.436579930000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.155257230000000,  0.972013950000000,  0.371635530000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.183243270000000,  0.155257230000000,  0.628364470000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.816756730000000,  0.844742770000000,  0.371635530000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.844742770000000,  0.027986050000000,  0.628364470000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.364834480000000,  0.872560930000000,  0.563420070000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.972013950000000,  0.816756730000000,  0.628364470000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.507726450000000,  0.635165520000000,  0.563420070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.872560930000000,  0.507726450000000,  0.436579930000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.794105730000000,  0.825606890000000,  0.896753410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.158940220000000,  0.698167810000000,  0.769913260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.694652720000000,  0.516576600000000,  0.704968860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.301832190000000,  0.460772400000000,  0.769913260000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.821923890000000,  0.305347280000000,  0.704968860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.849909940000000,  0.488590560000000,  0.961697800000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.483423400000000,  0.178076110000000,  0.704968860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.511409440000000,  0.361319390000000,  0.961697800000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.031501140000000,  0.205894270000000,  0.896753410000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.638680610000000,  0.150090060000000,  0.961697800000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.174393110000000,  0.968498860000000,  0.896753410000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.539227600000000,  0.841059780000000,  0.769913260000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.460772400000000,  0.158940220000000,  0.230086740000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.825606890000000,  0.031501140000000,  0.103246590000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.361319390000000,  0.849909940000000,  0.038302200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.968498860000000,  0.794105730000000,  0.103246590000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.488590560000000,  0.638680610000000,  0.038302200000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.516576600000000,  0.821923890000000,  0.295031140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.150090060000000,  0.511409440000000,  0.038302200000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.178076110000000,  0.694652720000000,  0.295031140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.698167810000000,  0.539227600000000,  0.230086740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.305347280000000,  0.483423400000000,  0.295031140000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.841059780000000,  0.301832190000000,  0.230086740000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.205894270000000,  0.174393110000000,  0.103246590000000 ]    mass: 15.999400    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1430553900000000, -0.0000007100000000,  0.0000156000000000 ]  - 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