# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dc912ef0-6562-4c20-a407-8cb2fda664d7/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 Ca2PbO4 / Pbam (55) / materials id 21137](https://mdr.nims.go.jp/datasets/38481c28-8643-404c-83e4-fdbb3c7d3f60)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     5.813997420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.735821850000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.378886249999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.140671380000000,  0.797525230000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.859328620000000,  0.202474770000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.640671380000000,  0.702474770000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.359328620000000,  0.297525230000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.258328610000000,  0.547958290000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.741671390000000,  0.452041710000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.241671390000000,  0.047958290000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.758328610000000,  0.952041710000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Ca # 9    coordinates: [  0.427142900000000,  0.818127000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 10    coordinates: [  0.572857100000000,  0.181873000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 11    coordinates: [  0.927142900000000,  0.681873000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 12    coordinates: [  0.072857100000000,  0.318127000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Pb # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Pb # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.171998700336541,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.102713465324964,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.295955509008331 ] # c*unit_cell:  lattice:  - [     5.813997420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.735821850000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.378886250000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.140671380000000,  0.797525230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.859328620000000,  0.202474770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.640671380000000,  0.702474770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.359328620000000,  0.297525230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.258328610000000,  0.547958290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.741671390000000,  0.452041710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.241671390000000,  0.047958290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.758328610000000,  0.952041710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Ca # 9    coordinates: [  0.427142900000000,  0.818127000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.572857100000000,  0.181873000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 11    coordinates: [  0.927142900000000,  0.681873000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 12    coordinates: [  0.072857100000000,  0.318127000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 12  - symbol: Pb # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 14supercell:  lattice:  - [    11.627994839999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.735821850000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.136658749999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.070335690000000,  0.797525230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.570335690000000,  0.797525230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.070335690000000,  0.797525230000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.570335690000000,  0.797525230000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.070335690000000,  0.797525230000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.570335690000000,  0.797525230000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.429664310000000,  0.202474770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.929664310000000,  0.202474770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.429664310000000,  0.202474770000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.929664310000000,  0.202474770000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 11    coordinates: [  0.429664310000000,  0.202474770000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.929664310000000,  0.202474770000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 13    coordinates: [  0.320335690000000,  0.702474770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.820335690000000,  0.702474770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.320335690000000,  0.702474770000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.820335690000000,  0.702474770000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.320335690000000,  0.702474770000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.820335690000000,  0.702474770000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.179664310000000,  0.297525230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.679664310000000,  0.297525230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.179664310000000,  0.297525230000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.679664310000000,  0.297525230000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.179664310000000,  0.297525230000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.679664310000000,  0.297525230000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.129164305000000,  0.547958290000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.629164305000000,  0.547958290000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.129164305000000,  0.547958290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.629164305000000,  0.547958290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.129164305000000,  0.547958290000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.629164305000000,  0.547958290000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.370835695000000,  0.452041710000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.870835695000000,  0.452041710000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.370835695000000,  0.452041710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.870835695000000,  0.452041710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 35    coordinates: [  0.370835695000000,  0.452041710000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 36    coordinates: [  0.870835695000000,  0.452041710000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 37    coordinates: [  0.120835695000000,  0.047958290000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.620835695000000,  0.047958290000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.120835695000000,  0.047958290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.620835695000000,  0.047958290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.120835695000000,  0.047958290000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.620835695000000,  0.047958290000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.379164305000000,  0.952041710000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.879164305000000,  0.952041710000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.379164305000000,  0.952041710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.879164305000000,  0.952041710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 47    coordinates: [  0.379164305000000,  0.952041710000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 48    coordinates: [  0.879164305000000,  0.952041710000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 43  - symbol: Ca # 49    coordinates: [  0.213571450000000,  0.818127000000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 50    coordinates: [  0.713571450000000,  0.818127000000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 51    coordinates: [  0.213571450000000,  0.818127000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 52    coordinates: [  0.713571450000000,  0.818127000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 53    coordinates: [  0.213571450000000,  0.818127000000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 54    coordinates: [  0.713571450000000,  0.818127000000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 55    coordinates: [  0.286428550000000,  0.181873000000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 56    coordinates: [  0.786428550000000,  0.181873000000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 57    coordinates: [  0.286428550000000,  0.181873000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 58    coordinates: [  0.786428550000000,  0.181873000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 59    coordinates: [  0.286428550000000,  0.181873000000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 60    coordinates: [  0.786428550000000,  0.181873000000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 61    coordinates: [  0.463571450000000,  0.681873000000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 62    coordinates: [  0.963571450000000,  0.681873000000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 63    coordinates: [  0.463571450000000,  0.681873000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 64    coordinates: [  0.963571450000000,  0.681873000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 65    coordinates: [  0.463571450000000,  0.681873000000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 66    coordinates: [  0.963571450000000,  0.681873000000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 67    coordinates: [  0.036428550000000,  0.318127000000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 68    coordinates: [  0.536428550000000,  0.318127000000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 69    coordinates: [  0.036428550000000,  0.318127000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 70    coordinates: [  0.536428550000000,  0.318127000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 71    coordinates: [  0.036428550000000,  0.318127000000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 72    coordinates: [  0.536428550000000,  0.318127000000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 67  - symbol: Pb # 73    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 74    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 77    coordinates: [  0.250000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 78    coordinates: [  0.750000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 79  - symbol: Pb # 80    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 79  - symbol: Pb # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 207.200000    reduced_to: 79  - symbol: Pb # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 207.200000    reduced_to: 79  - symbol: Pb # 83    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 207.200000    reduced_to: 79  - symbol: Pb # 84    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 207.200000    reduced_to: 79born_effective_charge:- # 1 (O)  - [ -1.959963350000000,  0.064225260000000,  0.000000000000000 ]  - [  0.089765300000000, -2.171387640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.139668230000000 ]- # 2 (O)  - [ -1.959963350000000,  0.064225260000000,  0.000000000000000 ]  - [  0.089765300000000, -2.171387640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.139668230000000 ]- # 3 (O)  - [ -1.959963350000000, -0.064225260000000,  0.000000000000000 ]  - [ -0.089765300000000, -2.171387640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.139668230000000 ]- # 4 (O)  - [ -1.959963350000000, -0.064225260000000,  0.000000000000000 ]  - [ -0.089765300000000, -2.171387640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.139668230000000 ]- # 5 (O)  - [ -2.311356180000000,  0.288017790000000,  0.000000000000000 ]  - [  0.319921680000000, -1.933021980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.475981420000000 ]- # 6 (O)  - [ -2.311356180000000,  0.288017790000000,  0.000000000000000 ]  - [  0.319921680000000, -1.933021980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.475981420000000 ]- # 7 (O)  - [ -2.311356180000000, -0.288017790000000,  0.000000000000000 ]  - [ -0.319921680000000, -1.933021980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.475981420000000 ]- # 8 (O)  - [ -2.311356180000000, -0.288017790000000,  0.000000000000000 ]  - [ -0.319921680000000, -1.933021980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.475981420000000 ]- # 9 (Ca)  - [  2.794111180000000, -0.067563210000000,  0.000000000000000 ]  - [ -0.515624350000000,  2.314895790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.174905190000000 ]- # 10 (Ca)  - [  2.794111180000000, -0.067563210000000,  0.000000000000000 ]  - [ -0.515624350000000,  2.314895790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.174905190000000 ]- # 11 (Ca)  - [  2.794111180000000,  0.067563210000000,  0.000000000000000 ]  - [  0.515624350000000,  2.314895790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.174905190000000 ]- # 12 (Ca)  - [  2.794111180000000,  0.067563210000000,  0.000000000000000 ]  - [  0.515624350000000,  2.314895790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.174905190000000 ]- # 13 (Pb)  - [  2.954416710000000, -0.019201920000000,  0.000000000000000 ]  - [ -0.129659480000000,  3.579027650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.881488910000000 ]- # 14 (Pb)  - [  2.954416710000000,  0.019201920000000,  0.000000000000000 ]  - [  0.129659480000000,  3.579027650000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.881488910000000 ]dielectric_constant:  - [  4.618009310000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.809938840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.914967630000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0793496000000000,  0.0189989500000000,  0.0000000000000000 ]  - [   0.0024182900000000, -0.0011142700000000,  0.0000000000000000 ]  - [  -0.0038954900000000, -0.0011769600000000,  0.0003271200000000 ]  - [   0.0015206600000000, -0.0009486700000000, -0.0000221900000000 ]  - [  -0.0038954900000000, -0.0011769600000000, -0.0003271200000000 ]  - [   0.0015206600000000, -0.0009486700000000,  0.0000221900000000 ]  - [   0.0007372900000000,  0.0014308100000000,  0.0000000000000000 ]  - [  -0.0016568900000000,  0.0012639100000000,  0.0000000000000000 ]  - [   0.0005712400000000,  0.0012166500000000,  0.0001538400000000 ]  - 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