# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b00f17aa-f821-4151-85cc-87325e9079d7/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 / P2_1/c (14) / materials id 554740](https://mdr.nims.go.jp/datasets/63848325-faaf-4a89-82f3-aab3e06819ee)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.071518260000000,     0.000000000000000,    -0.045942460000000 ] # a  - [     0.000000000000000,     5.619955060000000,     0.000000000000000 ] # b  - [   -10.022862300000000,     0.000000000000000,    10.548410710000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.111277150000000,  0.749970990000000,  0.499996080000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.888722850000000,  0.249970990000000,  0.000003920000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.111277150000000,  0.750029010000000,  0.999996080000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.888722850000000,  0.250029010000000,  0.500003920000000 ]    mass: 112.411000  - symbol: Ge # 5    coordinates: [  0.651393050000000,  0.749891860000000,  0.000023420000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.348606950000000,  0.249891860000000,  0.499976580000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.651393050000000,  0.750108140000000,  0.500023420000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.348606950000000,  0.250108140000000,  0.999976580000000 ]    mass: 72.640000  - symbol: Bi # 9    coordinates: [  0.854161940000000,  0.287414500000000,  0.741819330000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.854161940000000,  0.212585500000000,  0.241819330000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.145838060000000,  0.787414500000000,  0.758180670000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.629539490000000,  0.712587940000000,  0.241902370000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.370460510000000,  0.287412060000000,  0.758097630000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.370460510000000,  0.212587940000000,  0.258097630000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.145838060000000,  0.712585500000000,  0.258180670000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.629539490000000,  0.787412060000000,  0.741902370000000 ]    mass: 208.980400  - symbol: O  # 17    coordinates: [  0.824273110000000,  0.490088440000000,  0.853786440000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.175726890000000,  0.509911560000000,  0.146213560000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.671747940000000,  0.966211440000000,  0.921808050000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.569199470000000,  0.123188790000000,  0.622115840000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.430800530000000,  0.876811210000000,  0.377884160000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.883268810000000,  0.990091310000000,  0.853765000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.324980610000000,  0.123195560000000,  0.877895410000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.175726890000000,  0.990088440000000,  0.646213560000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.675019390000000,  0.623195560000000,  0.622104590000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.569199470000000,  0.376811210000000,  0.122115840000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.171962900000000,  0.466621890000000,  0.921734720000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.324980610000000,  0.376804440000000,  0.377895410000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.430800530000000,  0.623188790000000,  0.877884160000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.328252060000000,  0.466211440000000,  0.578191950000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.116731190000000,  0.009908690000000,  0.146235000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.171962900000000,  0.033378110000000,  0.421734720000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.328252060000000,  0.033788560000000,  0.078191950000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.675019390000000,  0.876804440000000,  0.122104590000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.824273110000000,  0.009911560000000,  0.353786440000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.828037100000000,  0.966621890000000,  0.578265280000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.671747940000000,  0.533788560000000,  0.421808050000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.828037100000000,  0.533378110000000,  0.078265280000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.883268810000000,  0.509908690000000,  0.353765000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.116731190000000,  0.490091310000000,  0.646235000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.099722126596223,     0.000000000000000,     0.094753718888626 ] # a*  - [     0.000000000000000,     0.177937365926197,     0.000000000000000 ] # b*  - [     0.000434328918187,     0.000000000000000,     0.095213700580293 ] # c*unit_cell:  lattice:  - [    10.071518260000000,     0.000000000000000,    -0.045942460000000 ] # a  - [     0.000000000000000,     5.619955060000000,     0.000000000000000 ] # b  - [   -10.022862300000000,     0.000000000000000,    10.548410710000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.111277150000000,  0.749970990000000,  0.499996080000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.888722850000000,  0.249970990000000,  0.000003920000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.111277150000000,  0.750029010000000,  0.999996080000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.888722850000000,  0.250029010000000,  0.500003920000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.651393050000000,  0.749891860000000,  0.000023420000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.348606950000000,  0.249891860000000,  0.499976580000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.651393050000000,  0.750108140000000,  0.500023420000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.348606950000000,  0.250108140000000,  0.999976580000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.854161940000000,  0.287414500000000,  0.741819330000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.854161940000000,  0.212585500000000,  0.241819330000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.145838060000000,  0.787414500000000,  0.758180670000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.629539490000000,  0.712587940000000,  0.241902370000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.370460510000000,  0.287412060000000,  0.758097630000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.370460510000000,  0.212587940000000,  0.258097630000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.145838060000000,  0.712585500000000,  0.258180670000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.629539490000000,  0.787412060000000,  0.741902370000000 ]    mass: 208.980400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.824273110000000,  0.490088440000000,  0.853786440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.175726890000000,  0.509911560000000,  0.146213560000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.671747940000000,  0.966211440000000,  0.921808050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.569199470000000,  0.123188790000000,  0.622115840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.430800530000000,  0.876811210000000,  0.377884160000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.883268810000000,  0.990091310000000,  0.853765000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.324980610000000,  0.123195560000000,  0.877895410000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.175726890000000,  0.990088440000000,  0.646213560000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.675019390000000,  0.623195560000000,  0.622104590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.569199470000000,  0.376811210000000,  0.122115840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.171962900000000,  0.466621890000000,  0.921734720000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.324980610000000,  0.376804440000000,  0.377895410000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.430800530000000,  0.623188790000000,  0.877884160000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.328252060000000,  0.466211440000000,  0.578191950000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.116731190000000,  0.009908690000000,  0.146235000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.171962900000000,  0.033378110000000,  0.421734720000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.328252060000000,  0.033788560000000,  0.078191950000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.675019390000000,  0.876804440000000,  0.122104590000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.824273110000000,  0.009911560000000,  0.353786440000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.828037100000000,  0.966621890000000,  0.578265280000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.671747940000000,  0.533788560000000,  0.421808050000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.828037100000000,  0.533378110000000,  0.078265280000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.883268810000000,  0.509908690000000,  0.353765000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.116731190000000,  0.490091310000000,  0.646235000000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    10.071518260000000,     0.000000000000000,    -0.045942460000000 ] # a  - [     0.000000000000000,    11.239910119999999,     0.000000000000000 ] # b  - [   -10.022862300000000,     0.000000000000000,    10.548410710000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.111277150000000,  0.374985495000000,  0.499996080000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.111277150000000,  0.874985495000000,  0.499996080000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.888722850000000,  0.124985495000000,  0.000003920000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.888722850000000,  0.624985495000000,  0.000003920000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 5    coordinates: [  0.111277150000000,  0.375014505000000,  0.999996080000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.111277150000000,  0.875014505000000,  0.999996080000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 7    coordinates: [  0.888722850000000,  0.125014505000000,  0.500003920000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.888722850000000,  0.625014505000000,  0.500003920000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Ge # 9    coordinates: [  0.651393050000000,  0.374945930000000,  0.000023420000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.651393050000000,  0.874945930000000,  0.000023420000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 11    coordinates: [  0.348606950000000,  0.124945930000000,  0.499976580000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.348606950000000,  0.624945930000000,  0.499976580000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 13    coordinates: [  0.651393050000000,  0.375054070000000,  0.500023420000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.651393050000000,  0.875054070000000,  0.500023420000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 15    coordinates: [  0.348606950000000,  0.125054070000000,  0.999976580000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.348606950000000,  0.625054070000000,  0.999976580000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Bi # 17    coordinates: [  0.854161940000000,  0.143707250000000,  0.741819330000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.854161940000000,  0.643707250000000,  0.741819330000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 19    coordinates: [  0.854161940000000,  0.106292750000000,  0.241819330000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.854161940000000,  0.606292750000000,  0.241819330000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.145838060000000,  0.393707250000000,  0.758180670000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.145838060000000,  0.893707250000000,  0.758180670000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 23    coordinates: [  0.629539490000000,  0.356293970000000,  0.241902370000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.629539490000000,  0.856293970000000,  0.241902370000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 25    coordinates: [  0.370460510000000,  0.143706030000000,  0.758097630000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.370460510000000,  0.643706030000000,  0.758097630000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.370460510000000,  0.106293970000000,  0.258097630000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.370460510000000,  0.606293970000000,  0.258097630000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 29    coordinates: [  0.145838060000000,  0.356292750000000,  0.258180670000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 30    coordinates: [  0.145838060000000,  0.856292750000000,  0.258180670000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 31    coordinates: [  0.629539490000000,  0.393706030000000,  0.741902370000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.629539490000000,  0.893706030000000,  0.741902370000000 ]    mass: 208.980400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.824273110000000,  0.245044220000000,  0.853786440000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.824273110000000,  0.745044220000000,  0.853786440000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.175726890000000,  0.254955780000000,  0.146213560000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.175726890000000,  0.754955780000000,  0.146213560000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.671747940000000,  0.483105720000000,  0.921808050000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.671747940000000,  0.983105720000000,  0.921808050000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.569199470000000,  0.061594395000000,  0.622115840000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.569199470000000,  0.561594395000000,  0.622115840000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.430800530000000,  0.438405605000000,  0.377884160000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.430800530000000,  0.938405605000000,  0.377884160000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.883268810000000,  0.495045655000000,  0.853765000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.883268810000000,  0.995045655000000,  0.853765000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.324980610000000,  0.061597780000000,  0.877895410000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.324980610000000,  0.561597780000000,  0.877895410000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.175726890000000,  0.495044220000000,  0.646213560000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.175726890000000,  0.995044220000000,  0.646213560000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.675019390000000,  0.311597780000000,  0.622104590000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.675019390000000,  0.811597780000000,  0.622104590000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.569199470000000,  0.188405605000000,  0.122115840000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.569199470000000,  0.688405605000000,  0.122115840000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.171962900000000,  0.233310945000000,  0.921734720000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.171962900000000,  0.733310945000000,  0.921734720000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.324980610000000,  0.188402220000000,  0.377895410000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.324980610000000,  0.688402220000000,  0.377895410000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.430800530000000,  0.311594395000000,  0.877884160000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.430800530000000,  0.811594395000000,  0.877884160000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.328252060000000,  0.233105720000000,  0.578191950000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.328252060000000,  0.733105720000000,  0.578191950000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.116731190000000,  0.004954345000000,  0.146235000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.116731190000000,  0.504954345000000,  0.146235000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.171962900000000,  0.016689055000000,  0.421734720000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.171962900000000,  0.516689055000000,  0.421734720000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.328252060000000,  0.016894280000000,  0.078191950000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.328252060000000,  0.516894280000000,  0.078191950000000 ]    mass: 15.999400    reduced_to: 65  - 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