# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/774eca12-b2b0-41c1-a581-7dd1a2de8467/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 CdGe(BiO3)2 / Pbcn (60) / materials id 555027](https://mdr.nims.go.jp/datasets/e48f7da1-13a7-4cd8-a6e9-fb97ee82ee20)

## 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: "Pbcn"  number: 60  Hall_symbol: "-P 2n 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    10.502752449999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.071658060000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.619850900000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.000000000000000,  0.388704020000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.000000000000000,  0.611295980000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.500000000000000,  0.111295980000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.500000000000000,  0.888704020000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Ge # 5    coordinates: [  0.000000000000000,  0.848642230000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.500000000000000,  0.651357770000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.000000000000000,  0.151357770000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.500000000000000,  0.348642230000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Bi # 9    coordinates: [  0.741858830000000,  0.612353380000000,  0.212638370000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.258141170000000,  0.387646620000000,  0.787361630000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.741858830000000,  0.387646620000000,  0.712638370000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.758141170000000,  0.112353380000000,  0.212638370000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.258141170000000,  0.612353380000000,  0.287361630000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.241858830000000,  0.887646620000000,  0.787361630000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.241858830000000,  0.112353380000000,  0.287361630000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.758141170000000,  0.887646620000000,  0.712638370000000 ]    mass: 208.980400  - symbol: O  # 17    coordinates: [  0.122102710000000,  0.947090880000000,  0.123155790000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.078236650000000,  0.249843150000000,  0.966415160000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.853770140000000,  0.470489250000000,  0.009958750000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.921763350000000,  0.750156850000000,  0.033584840000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.122102710000000,  0.052909120000000,  0.623155790000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.353770140000000,  0.029510750000000,  0.990041250000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.646229860000000,  0.029510750000000,  0.509958750000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.353770140000000,  0.970489250000000,  0.490041250000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.622102710000000,  0.552909120000000,  0.876844210000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.877897290000000,  0.947090880000000,  0.376844210000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.921763350000000,  0.249843150000000,  0.533584840000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.146229860000000,  0.529510750000000,  0.990041250000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.078236650000000,  0.750156850000000,  0.466415160000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.146229860000000,  0.470489250000000,  0.490041250000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.877897290000000,  0.052909120000000,  0.876844210000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.421763350000000,  0.250156850000000,  0.466415160000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.578236650000000,  0.250156850000000,  0.033584840000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.646229860000000,  0.970489250000000,  0.009958750000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.853770140000000,  0.529510750000000,  0.509958750000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.622102710000000,  0.447090880000000,  0.376844210000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.377897290000000,  0.447090880000000,  0.123155790000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.421763350000000,  0.749843150000000,  0.966415160000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.377897290000000,  0.552909120000000,  0.623155790000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.578236650000000,  0.749843150000000,  0.533584840000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.095213136247918,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.099288517743820,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.177940663870638 ] # c*unit_cell:  lattice:  - [    10.502752449999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.071658060000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.619850900000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.000000000000000,  0.388704020000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.000000000000000,  0.611295980000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.500000000000000,  0.111295980000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.500000000000000,  0.888704020000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.000000000000000,  0.848642230000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.500000000000000,  0.651357770000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.000000000000000,  0.151357770000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.500000000000000,  0.348642230000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.741858830000000,  0.612353380000000,  0.212638370000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.258141170000000,  0.387646620000000,  0.787361630000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.741858830000000,  0.387646620000000,  0.712638370000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.758141170000000,  0.112353380000000,  0.212638370000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.258141170000000,  0.612353380000000,  0.287361630000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.241858830000000,  0.887646620000000,  0.787361630000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.241858830000000,  0.112353380000000,  0.287361630000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.758141170000000,  0.887646620000000,  0.712638370000000 ]    mass: 208.980400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.122102710000000,  0.947090880000000,  0.123155790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.078236650000000,  0.249843150000000,  0.966415160000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.853770140000000,  0.470489250000000,  0.009958750000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.921763350000000,  0.750156850000000,  0.033584840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.122102710000000,  0.052909120000000,  0.623155790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.353770140000000,  0.029510750000000,  0.990041250000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.646229860000000,  0.029510750000000,  0.509958750000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.353770140000000,  0.970489250000000,  0.490041250000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.622102710000000,  0.552909120000000,  0.876844210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.877897290000000,  0.947090880000000,  0.376844210000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.921763350000000,  0.249843150000000,  0.533584840000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.146229860000000,  0.529510750000000,  0.990041250000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.078236650000000,  0.750156850000000,  0.466415160000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.146229860000000,  0.470489250000000,  0.490041250000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.877897290000000,  0.052909120000000,  0.876844210000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.421763350000000,  0.250156850000000,  0.466415160000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.578236650000000,  0.250156850000000,  0.033584840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.646229860000000,  0.970489250000000,  0.009958750000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.853770140000000,  0.529510750000000,  0.509958750000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.622102710000000,  0.447090880000000,  0.376844210000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.377897290000000,  0.447090880000000,  0.123155790000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.421763350000000,  0.749843150000000,  0.966415160000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.377897290000000,  0.552909120000000,  0.623155790000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.578236650000000,  0.749843150000000,  0.533584840000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    10.502752449999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.071658060000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.239701800000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.000000000000000,  0.388704020000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.000000000000000,  0.388704020000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.000000000000000,  0.611295980000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.000000000000000,  0.611295980000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 5    coordinates: [  0.500000000000000,  0.111295980000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.500000000000000,  0.111295980000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 7    coordinates: [  0.500000000000000,  0.888704020000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.500000000000000,  0.888704020000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Ge # 9    coordinates: [  0.000000000000000,  0.848642230000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.000000000000000,  0.848642230000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 11    coordinates: [  0.500000000000000,  0.651357770000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.500000000000000,  0.651357770000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 13    coordinates: [  0.000000000000000,  0.151357770000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.000000000000000,  0.151357770000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 15    coordinates: [  0.500000000000000,  0.348642230000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.500000000000000,  0.348642230000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Bi # 17    coordinates: [  0.741858830000000,  0.612353380000000,  0.106319185000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.741858830000000,  0.612353380000000,  0.606319185000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 19    coordinates: [  0.258141170000000,  0.387646620000000,  0.393680815000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.258141170000000,  0.387646620000000,  0.893680815000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.741858830000000,  0.387646620000000,  0.356319185000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.741858830000000,  0.387646620000000,  0.856319185000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 23    coordinates: [  0.758141170000000,  0.112353380000000,  0.106319185000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.758141170000000,  0.112353380000000,  0.606319185000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 25    coordinates: [  0.258141170000000,  0.612353380000000,  0.143680815000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.258141170000000,  0.612353380000000,  0.643680815000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.241858830000000,  0.887646620000000,  0.393680815000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.241858830000000,  0.887646620000000,  0.893680815000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 29    coordinates: [  0.241858830000000,  0.112353380000000,  0.143680815000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 30    coordinates: [  0.241858830000000,  0.112353380000000,  0.643680815000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 31    coordinates: [  0.758141170000000,  0.887646620000000,  0.356319185000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.758141170000000,  0.887646620000000,  0.856319185000000 ]    mass: 208.980400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.122102710000000,  0.947090880000000,  0.061577895000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.122102710000000,  0.947090880000000,  0.561577895000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.078236650000000,  0.249843150000000,  0.483207580000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.078236650000000,  0.249843150000000,  0.983207580000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.853770140000000,  0.470489250000000,  0.004979375000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.853770140000000,  0.470489250000000,  0.504979375000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.921763350000000,  0.750156850000000,  0.016792420000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.921763350000000,  0.750156850000000,  0.516792420000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.122102710000000,  0.052909120000000,  0.311577895000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.122102710000000,  0.052909120000000,  0.811577895000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.353770140000000,  0.029510750000000,  0.495020625000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.353770140000000,  0.029510750000000,  0.995020625000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.646229860000000,  0.029510750000000,  0.254979375000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.646229860000000,  0.029510750000000,  0.754979375000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.353770140000000,  0.970489250000000,  0.245020625000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.353770140000000,  0.970489250000000,  0.745020625000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.622102710000000,  0.552909120000000,  0.438422105000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.622102710000000,  0.552909120000000,  0.938422105000000 ]    mass: 15.999400    reduced_to: 49  - 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