# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40833fc8-1f81-416f-95c5-672dd1d783a0/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 BiP3Pb4O13 / Pnma (62) / materials id 559583](https://mdr.nims.go.jp/datasets/9caec88b-a37f-40d2-8f26-ba36faf8f8cf)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    13.176773400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.065622790000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.491472910000001 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.728909320000000,  0.250000000000000,  0.711387440000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.271090680000000,  0.750000000000000,  0.288612560000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.771090680000000,  0.750000000000000,  0.211387440000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.228909320000000,  0.250000000000000,  0.788612560000000 ]    mass: 208.980400  - symbol: P  # 5    coordinates: [  0.828654340000000,  0.462426730000000,  0.431127620000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.671345660000000,  0.537573270000000,  0.931127620000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.328654340000000,  0.462426730000000,  0.068872380000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.514722540000000,  0.250000000000000,  0.590581870000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.985277460000000,  0.750000000000000,  0.090581870000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.671345660000000,  0.962426730000000,  0.931127620000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.014722540000000,  0.250000000000000,  0.909418130000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.828654340000000,  0.037573270000000,  0.431127620000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.485277460000000,  0.750000000000000,  0.409418130000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.171345660000000,  0.537573270000000,  0.568872380000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.328654340000000,  0.037573270000000,  0.068872380000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.171345660000000,  0.962426730000000,  0.568872380000000 ]    mass: 30.973762  - symbol: Pb # 17    coordinates: [  0.774009510000000,  0.250000000000000,  0.136531120000000 ]    mass: 207.200000  - symbol: Pb # 18    coordinates: [  0.067440140000000,  0.059004610000000,  0.199140960000000 ]    mass: 207.200000  - symbol: Pb # 19    coordinates: [  0.567440140000000,  0.440995390000000,  0.300859040000000 ]    mass: 207.200000  - symbol: Pb # 20    coordinates: [  0.014340130000000,  0.250000000000000,  0.529936070000000 ]    mass: 207.200000  - symbol: Pb # 21    coordinates: [  0.514340130000000,  0.250000000000000,  0.970063930000000 ]    mass: 207.200000  - symbol: Pb # 22    coordinates: [  0.932559860000000,  0.940995390000000,  0.800859040000000 ]    mass: 207.200000  - symbol: Pb # 23    coordinates: [  0.932559860000000,  0.559004610000000,  0.800859040000000 ]    mass: 207.200000  - symbol: Pb # 24    coordinates: [  0.274009510000000,  0.250000000000000,  0.363468880000000 ]    mass: 207.200000  - symbol: Pb # 25    coordinates: [  0.432559860000000,  0.559004610000000,  0.699140960000000 ]    mass: 207.200000  - symbol: Pb # 26    coordinates: [  0.985659870000000,  0.750000000000000,  0.470063930000000 ]    mass: 207.200000  - symbol: Pb # 27    coordinates: [  0.225990490000000,  0.750000000000000,  0.863468880000000 ]    mass: 207.200000  - symbol: Pb # 28    coordinates: [  0.725990490000000,  0.750000000000000,  0.636531120000000 ]    mass: 207.200000  - symbol: Pb # 29    coordinates: [  0.432559860000000,  0.940995390000000,  0.699140960000000 ]    mass: 207.200000  - symbol: Pb # 30    coordinates: [  0.485659870000000,  0.750000000000000,  0.029936070000000 ]    mass: 207.200000  - symbol: Pb # 31    coordinates: [  0.567440140000000,  0.059004610000000,  0.300859040000000 ]    mass: 207.200000  - symbol: Pb # 32    coordinates: [  0.067440140000000,  0.440995390000000,  0.199140960000000 ]    mass: 207.200000  - symbol: O  # 33    coordinates: [  0.562964200000000,  0.578850780000000,  0.884292810000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.750775490000000,  0.892216430000000,  0.838613330000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.915844310000000,  0.628230410000000,  0.128355230000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.505254740000000,  0.750000000000000,  0.571675770000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.682977340000000,  0.575414820000000,  0.089384360000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.182977340000000,  0.575414820000000,  0.410615640000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.814425600000000,  0.616262180000000,  0.417430380000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.685574400000000,  0.383737820000000,  0.917430380000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.415844310000000,  0.628230410000000,  0.371644770000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.084155690000000,  0.128230410000000,  0.871644770000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.913048480000000,  0.250000000000000,  0.830573780000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.562964200000000,  0.921149220000000,  0.884292810000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.586951520000000,  0.750000000000000,  0.330573780000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.994745260000000,  0.250000000000000,  0.071675770000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.437035800000000,  0.078850780000000,  0.115707190000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.249224510000000,  0.392216430000000,  0.161386670000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.317022660000000,  0.075414820000000,  0.910615640000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.817022660000000,  0.075414820000000,  0.589384360000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.104839740000000,  0.250000000000000,  0.328057510000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.317022660000000,  0.424585180000000,  0.910615640000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.437035800000000,  0.421149220000000,  0.115707190000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.604839740000000,  0.250000000000000,  0.171942490000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.749224510000000,  0.392216430000000,  0.338613330000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.249224510000000,  0.107783570000000,  0.161386670000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.415844310000000,  0.871769590000000,  0.371644770000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.395160260000000,  0.750000000000000,  0.828057510000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.185574400000000,  0.383737820000000,  0.582569620000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.682977340000000,  0.924585180000000,  0.089384360000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.062964200000000,  0.921149220000000,  0.615707190000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.494745260000000,  0.250000000000000,  0.428324230000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.937035800000000,  0.421149220000000,  0.384292810000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.584155690000000,  0.128230410000000,  0.628355230000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.937035800000000,  0.078850780000000,  0.384292810000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.005254740000000,  0.750000000000000,  0.928324230000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.250775490000000,  0.607783570000000,  0.661386670000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.185574400000000,  0.116262180000000,  0.582569620000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.413048480000000,  0.250000000000000,  0.669426220000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.685574400000000,  0.116262180000000,  0.917430380000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.584155690000000,  0.371769590000000,  0.628355230000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.314425600000000,  0.616262180000000,  0.082569620000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.314425600000000,  0.883737820000000,  0.082569620000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.749224510000000,  0.107783570000000,  0.338613330000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.062964200000000,  0.578850780000000,  0.615707190000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.250775490000000,  0.892216430000000,  0.661386670000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.084155690000000,  0.371769590000000,  0.871644770000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.895160260000000,  0.750000000000000,  0.671942490000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.817022660000000,  0.424585180000000,  0.589384360000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.750775490000000,  0.607783570000000,  0.838613330000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.086951520000000,  0.750000000000000,  0.169426220000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.814425600000000,  0.883737820000000,  0.417430380000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.182977340000000,  0.924585180000000,  0.410615640000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.915844310000000,  0.871769590000000,  0.128355230000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.075891113070215,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.099348050375331,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.105357725769456 ] # c*unit_cell:  lattice:  - [    13.176773400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.065622790000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.491472910000001 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.728909320000000,  0.250000000000000,  0.711387440000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.271090680000000,  0.750000000000000,  0.288612560000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.771090680000000,  0.750000000000000,  0.211387440000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.228909320000000,  0.250000000000000,  0.788612560000000 ]    mass: 208.980400    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.828654340000000,  0.462426730000000,  0.431127620000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.671345660000000,  0.537573270000000,  0.931127620000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.328654340000000,  0.462426730000000,  0.068872380000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.514722540000000,  0.250000000000000,  0.590581870000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.985277460000000,  0.750000000000000,  0.090581870000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.671345660000000,  0.962426730000000,  0.931127620000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.014722540000000,  0.250000000000000,  0.909418130000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.828654340000000,  0.037573270000000,  0.431127620000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.485277460000000,  0.750000000000000,  0.409418130000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.171345660000000,  0.537573270000000,  0.568872380000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.328654340000000,  0.037573270000000,  0.068872380000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.171345660000000,  0.962426730000000,  0.568872380000000 ]    mass: 30.973762    reduced_to: 16  - symbol: Pb # 17    coordinates: [  0.774009510000000,  0.250000000000000,  0.136531120000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.067440140000000,  0.059004610000000,  0.199140960000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 19    coordinates: [  0.567440140000000,  0.440995390000000,  0.300859040000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.014340130000000,  0.250000000000000,  0.529936070000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 21    coordinates: [  0.514340130000000,  0.250000000000000,  0.970063930000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 22    coordinates: [  0.932559860000000,  0.940995390000000,  0.800859040000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 23    coordinates: [  0.932559860000000,  0.559004610000000,  0.800859040000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 24    coordinates: [  0.274009510000000,  0.250000000000000,  0.363468880000000 ]    mass: 207.200000    reduced_to: 24  - symbol: Pb # 25    coordinates: [  0.432559860000000,  0.559004610000000,  0.699140960000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.985659870000000,  0.750000000000000,  0.470063930000000 ]    mass: 207.200000    reduced_to: 26  - symbol: Pb # 27    coordinates: [  0.225990490000000,  0.750000000000000,  0.863468880000000 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 28    coordinates: [  0.725990490000000,  0.750000000000000,  0.636531120000000 ]    mass: 207.200000    reduced_to: 28  - symbol: Pb # 29    coordinates: [  0.432559860000000,  0.940995390000000,  0.699140960000000 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 30    coordinates: [  0.485659870000000,  0.750000000000000,  0.029936070000000 ]    mass: 207.200000    reduced_to: 30  - symbol: Pb # 31    coordinates: [  0.567440140000000,  0.059004610000000,  0.300859040000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 32    coordinates: [  0.067440140000000,  0.440995390000000,  0.199140960000000 ]    mass: 207.200000    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.562964200000000,  0.578850780000000,  0.884292810000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.750775490000000,  0.892216430000000,  0.838613330000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.915844310000000,  0.628230410000000,  0.128355230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.505254740000000,  0.750000000000000,  0.571675770000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.682977340000000,  0.575414820000000,  0.089384360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.182977340000000,  0.575414820000000,  0.410615640000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.814425600000000,  0.616262180000000,  0.417430380000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.685574400000000,  0.383737820000000,  0.917430380000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.415844310000000,  0.628230410000000,  0.371644770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.084155690000000,  0.128230410000000,  0.871644770000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.913048480000000,  0.250000000000000,  0.830573780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.562964200000000,  0.921149220000000,  0.884292810000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.586951520000000,  0.750000000000000,  0.330573780000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.994745260000000,  0.250000000000000,  0.071675770000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.437035800000000,  0.078850780000000,  0.115707190000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.249224510000000,  0.392216430000000,  0.161386670000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.317022660000000,  0.075414820000000,  0.910615640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.817022660000000,  0.075414820000000,  0.589384360000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.104839740000000,  0.250000000000000,  0.328057510000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.317022660000000,  0.424585180000000,  0.910615640000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.437035800000000,  0.421149220000000,  0.115707190000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.604839740000000,  0.250000000000000,  0.171942490000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.749224510000000,  0.392216430000000,  0.338613330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.249224510000000,  0.107783570000000,  0.161386670000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.415844310000000,  0.871769590000000,  0.371644770000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.395160260000000,  0.750000000000000,  0.828057510000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.185574400000000,  0.383737820000000,  0.582569620000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.682977340000000,  0.924585180000000,  0.089384360000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.062964200000000,  0.921149220000000,  0.615707190000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.494745260000000,  0.250000000000000,  0.428324230000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.937035800000000,  0.421149220000000,  0.384292810000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.584155690000000,  0.128230410000000,  0.628355230000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.937035800000000,  0.078850780000000,  0.384292810000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.005254740000000,  0.750000000000000,  0.928324230000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.250775490000000,  0.607783570000000,  0.661386670000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.185574400000000,  0.116262180000000,  0.582569620000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.413048480000000,  0.250000000000000,  0.669426220000000 ]    mass: 15.999400    reduced_to: 69  - 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