# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5bf312bb-c05a-4796-bd9b-422f03b4a95d/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 Ge3(BiO3)4 / I-43d (220) / materials id 23560](https://mdr.nims.go.jp/datasets/95605119-d1d4-4788-9a00-73bb0b6ee38b)

## 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: "I-43d"  number: 220  Hall_symbol: "I -4bd 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.234629590000000,     5.234629590000000,     5.234629590000000 ] # a  - [     5.234629590000000,    -5.234629590000000,     5.234629590000000 ] # b  - [     5.234629590000000,     5.234629590000000,    -5.234629590000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.585363840000000,  0.636041280000000,  0.802673780000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.050677440000000,  0.914636160000000,  0.717309940000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.717309940000000,  0.050677440000000,  0.914636160000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.914636160000000,  0.717309940000000,  0.050677440000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.697326220000000,  0.333367500000000,  0.782690060000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.863958720000000,  0.449322560000000,  0.166632500000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.085363840000000,  0.302673780000000,  0.136041280000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.833367500000000,  0.197326220000000,  0.282690060000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.666632500000000,  0.949322560000000,  0.363958720000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.363958720000000,  0.666632500000000,  0.949322560000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.197326220000000,  0.282690060000000,  0.833367500000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.949322560000000,  0.363958720000000,  0.666632500000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.136041280000000,  0.085363840000000,  0.302673780000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.302673780000000,  0.136041280000000,  0.085363840000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.414636160000000,  0.550677440000000,  0.217309940000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.636041280000000,  0.802673780000000,  0.585363840000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.782690060000000,  0.697326220000000,  0.333367500000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.449322560000000,  0.166632500000000,  0.863958720000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.802673780000000,  0.585363840000000,  0.636041280000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.166632500000000,  0.863958720000000,  0.449322560000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.333367500000000,  0.782690060000000,  0.697326220000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.217309940000000,  0.414636160000000,  0.550677440000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.550677440000000,  0.217309940000000,  0.414636160000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.282690060000000,  0.833367500000000,  0.197326220000000 ]    mass: 15.999400  - symbol: Ge # 25    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 72.640000  - symbol: Ge # 26    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 72.640000  - symbol: Ge # 27    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 72.640000  - symbol: Ge # 28    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 29    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 30    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 72.640000  - symbol: Bi # 31    coordinates: [  0.667426580000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 32    coordinates: [  0.332573420000000,  0.332573420000000,  0.332573420000000 ]    mass: 208.980400  - symbol: Bi # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.167426580000000 ]    mass: 208.980400  - symbol: Bi # 34    coordinates: [  0.000000000000000,  0.167426580000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.667426580000000 ]    mass: 208.980400  - symbol: Bi # 36    coordinates: [  0.000000000000000,  0.667426580000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 37    coordinates: [  0.832573420000000,  0.832573420000000,  0.832573420000000 ]    mass: 208.980400  - symbol: Bi # 38    coordinates: [  0.167426580000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.095517742259200,     0.095517742259200 ] # a*  - [     0.095517742259200,     0.000000000000000,     0.095517742259200 ] # b*  - [     0.095517742259200,     0.095517742259200,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.469259180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.469259180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.469259180000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.426675610000000,  0.375998170000000,  0.209365670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.790634330000000,  0.926675610000000,  0.124001830000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.624001830000000,  0.290634330000000,  0.426675610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.926675610000000,  0.124001830000000,  0.790634330000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.709365670000000,  0.073324390000000,  0.624001830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.375998170000000,  0.790634330000000,  0.073324390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.676675610000000,  0.459365670000000,  0.625998170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.323324390000000,  0.959365670000000,  0.874001830000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.323324390000000,  0.040634330000000,  0.625998170000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.625998170000000,  0.323324390000000,  0.040634330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.959365670000000,  0.874001830000000,  0.323324390000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.540634330000000,  0.125998170000000,  0.823324390000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.625998170000000,  0.676675610000000,  0.459365670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.459365670000000,  0.625998170000000,  0.676675610000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.176675610000000,  0.040634330000000,  0.374001830000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.375998170000000,  0.209365670000000,  0.426675610000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.124001830000000,  0.209365670000000,  0.573324390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.790634330000000,  0.073324390000000,  0.375998170000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.209365670000000,  0.426675610000000,  0.375998170000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.573324390000000,  0.875998170000000,  0.290634330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.573324390000000,  0.124001830000000,  0.209365670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.874001830000000,  0.676675610000000,  0.540634330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.540634330000000,  0.874001830000000,  0.676675610000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.374001830000000,  0.823324390000000,  0.459365670000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.926675610000000,  0.875998170000000,  0.709365670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.290634330000000,  0.426675610000000,  0.624001830000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.124001830000000,  0.790634330000000,  0.926675610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.426675610000000,  0.624001830000000,  0.290634330000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.209365670000000,  0.573324390000000,  0.124001830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.875998170000000,  0.290634330000000,  0.573324390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.176675610000000,  0.959365670000000,  0.125998170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.823324390000000,  0.459365670000000,  0.374001830000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.823324390000000,  0.540634330000000,  0.125998170000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.125998170000000,  0.823324390000000,  0.540634330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.459365670000000,  0.374001830000000,  0.823324390000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.040634330000000,  0.625998170000000,  0.323324390000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.125998170000000,  0.176675610000000,  0.959365670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.959365670000000,  0.125998170000000,  0.176675610000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.676675610000000,  0.540634330000000,  0.874001830000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.875998170000000,  0.709365670000000,  0.926675610000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.624001830000000,  0.709365670000000,  0.073324390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.290634330000000,  0.573324390000000,  0.875998170000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.709365670000000,  0.926675610000000,  0.875998170000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.073324390000000,  0.375998170000000,  0.790634330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.073324390000000,  0.624001830000000,  0.709365670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.374001830000000,  0.176675610000000,  0.040634330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.040634330000000,  0.374001830000000,  0.176675610000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.874001830000000,  0.323324390000000,  0.959365670000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Ge # 49    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 51    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 51  - symbol: Ge # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 52  - symbol: Ge # 53    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 54    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 54  - symbol: Ge # 55    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 56    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 57    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 51  - symbol: Ge # 58    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 52  - symbol: Ge # 59    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 60    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 54  - symbol: Bi # 61    coordinates: [  0.916286710000000,  0.083713290000000,  0.583713290000000 ]    mass: 208.980400    reduced_to: 61  - symbol: Bi # 62    coordinates: [  0.666286710000000,  0.666286710000000,  0.666286710000000 ]    mass: 208.980400    reduced_to: 62  - symbol: Bi # 63    coordinates: [  0.333713290000000,  0.833713290000000,  0.666286710000000 ]    mass: 208.980400    reduced_to: 63  - symbol: Bi # 64    coordinates: [  0.833713290000000,  0.666286710000000,  0.333713290000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 65    coordinates: [  0.583713290000000,  0.083713290000000,  0.416286710000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 66    coordinates: [  0.583713290000000,  0.916286710000000,  0.083713290000000 ]    mass: 208.980400    reduced_to: 66  - symbol: Bi # 67    coordinates: [  0.416286710000000,  0.416286710000000,  0.416286710000000 ]    mass: 208.980400    reduced_to: 67  - symbol: Bi # 68    coordinates: [  0.166286710000000,  0.833713290000000,  0.333713290000000 ]    mass: 208.980400    reduced_to: 68  - symbol: Bi # 69    coordinates: [  0.416286710000000,  0.583713290000000,  0.083713290000000 ]    mass: 208.980400    reduced_to: 61  - symbol: Bi # 70    coordinates: [  0.166286710000000,  0.166286710000000,  0.166286710000000 ]    mass: 208.980400    reduced_to: 62  - symbol: Bi # 71    coordinates: [  0.833713290000000,  0.333713290000000,  0.166286710000000 ]    mass: 208.980400    reduced_to: 63  - symbol: Bi # 72    coordinates: [  0.333713290000000,  0.166286710000000,  0.833713290000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 73    coordinates: [  0.083713290000000,  0.583713290000000,  0.916286710000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 74    coordinates: [  0.083713290000000,  0.416286710000000,  0.583713290000000 ]    mass: 208.980400    reduced_to: 66  - symbol: Bi # 75    coordinates: [  0.916286710000000,  0.916286710000000,  0.916286710000000 ]    mass: 208.980400    reduced_to: 67  - symbol: Bi # 76    coordinates: [  0.666286710000000,  0.333713290000000,  0.833713290000000 ]    mass: 208.980400    reduced_to: 68supercell:  lattice:  - [    10.469259180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.469259180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.469259180000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.426675610000000,  0.375998170000000,  0.209365670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.790634330000000,  0.926675610000000,  0.124001830000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.624001830000000,  0.290634330000000,  0.426675610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.926675610000000,  0.124001830000000,  0.790634330000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.709365670000000,  0.073324390000000,  0.624001830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.375998170000000,  0.790634330000000,  0.073324390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.676675610000000,  0.459365670000000,  0.625998170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.323324390000000,  0.959365670000000,  0.874001830000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.323324390000000,  0.040634330000000,  0.625998170000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.625998170000000,  0.323324390000000,  0.040634330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.959365670000000,  0.874001830000000,  0.323324390000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.540634330000000,  0.125998170000000,  0.823324390000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.625998170000000,  0.676675610000000,  0.459365670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.459365670000000,  0.625998170000000,  0.676675610000000 ]    mass: 15.999400    reduced_to: 14  - 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