# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e2645c8-7b5d-430a-8842-7a2786120457/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 Ge3Pb5O11 / P3 (143) / materials id 557340](https://mdr.nims.go.jp/datasets/43b1db62-dacf-4ea0-8a60-fd41bba13795)

## 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: "P3"  number: 143  Hall_symbol: "P 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.232593489999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.116296760000000,     8.861685910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.681342550000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.037585840000000,  0.311162300000000,  0.147906770000000 ]    mass: 72.640000  - symbol: Ge # 2    coordinates: [  0.273576440000000,  0.962414160000000,  0.147906770000000 ]    mass: 72.640000  - symbol: Ge # 3    coordinates: [  0.658708990000000,  0.942433460000000,  0.506332430000000 ]    mass: 72.640000  - symbol: Ge # 4    coordinates: [  0.688837700000000,  0.726423560000000,  0.147906770000000 ]    mass: 72.640000  - symbol: Ge # 5    coordinates: [  0.283724480000000,  0.341291010000000,  0.506332430000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.047115820000000,  0.325543120000000,  0.843249960000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.278427310000000,  0.952884180000000,  0.843249960000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.057566540000000,  0.716275520000000,  0.506332430000000 ]    mass: 72.640000  - symbol: Ge # 9    coordinates: [  0.674456880000000,  0.721572690000000,  0.843249960000000 ]    mass: 72.640000  - symbol: Pb # 10    coordinates: [  0.921356020000000,  0.326988380000000,  0.518719420000000 ]    mass: 207.200000  - symbol: Pb # 11    coordinates: [  0.661180970000000,  0.074614810000000,  0.819621640000000 ]    mass: 207.200000  - symbol: Pb # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.325362730000000 ]    mass: 207.200000  - symbol: Pb # 13    coordinates: [  0.941703750000000,  0.605576680000000,  0.182331070000000 ]    mass: 207.200000  - symbol: Pb # 14    coordinates: [  0.394423320000000,  0.336127080000000,  0.182331070000000 ]    mass: 207.200000  - symbol: Pb # 15    coordinates: [  0.413433840000000,  0.338819030000000,  0.819621640000000 ]    mass: 207.200000  - symbol: Pb # 16    coordinates: [  0.673011620000000,  0.594367670000000,  0.518719420000000 ]    mass: 207.200000  - symbol: Pb # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.997153150000000 ]    mass: 207.200000  - symbol: Pb # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.663607660000000 ]    mass: 207.200000  - symbol: Pb # 19    coordinates: [  0.405632330000000,  0.078643980000000,  0.518719420000000 ]    mass: 207.200000  - symbol: Pb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.336888080000000 ]    mass: 207.200000  - symbol: Pb # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.000482290000000 ]    mass: 207.200000  - symbol: Pb # 22    coordinates: [  0.925385190000000,  0.586566160000000,  0.819621640000000 ]    mass: 207.200000  - symbol: Pb # 23    coordinates: [  0.663872920000000,  0.058296250000000,  0.182331070000000 ]    mass: 207.200000  - symbol: Pb # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.672094060000000 ]    mass: 207.200000  - symbol: O  # 25    coordinates: [  0.344356200000000,  0.840074460000000,  0.162406330000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.754490290000000,  0.654633600000000,  0.732898910000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.959164830000000,  0.817238910000000,  0.502731280000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.345366400000000,  0.099856680000000,  0.732898910000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.892719130000000,  0.240280670000000,  0.258836400000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.858074070000000,  0.040835170000000,  0.502731280000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.072172410000000,  0.863612170000000,  0.153038110000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.159925540000000,  0.504281770000000,  0.162406330000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.972339070000000,  0.567881780000000,  0.617315620000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.347561530000000,  0.107280870000000,  0.258836400000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.141072490000000,  0.522433490000000,  0.836223460000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.381361020000000,  0.858927510000000,  0.836223460000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.791439760000000,  0.927827590000000,  0.153038110000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.168759190000000,  0.419076730000000,  0.543366160000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.160962310000000,  0.241665020000000,  0.831991170000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.758334980000000,  0.919297260000000,  0.831991170000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.574254210000000,  0.952468820000000,  0.365833240000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.182761090000000,  0.141925930000000,  0.502731280000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.738032210000000,  0.688135870000000,  0.993335420000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.080702740000000,  0.839037690000000,  0.831991170000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.378214630000000,  0.425745790000000,  0.365833240000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.580923270000000,  0.749682470000000,  0.543366160000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.432118220000000,  0.404457290000000,  0.617315620000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.311864130000000,  0.049896340000000,  0.993335420000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.477566510000000,  0.618638980000000,  0.836223460000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.250317530000000,  0.831240810000000,  0.543366160000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.759719330000000,  0.652438470000000,  0.258836400000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.950103660000000,  0.261967790000000,  0.993335420000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.136387830000000,  0.208560240000000,  0.153038110000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.495718230000000,  0.655643800000000,  0.162406330000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.595542710000000,  0.027660930000000,  0.617315620000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.900143320000000,  0.245509710000000,  0.732898910000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.047531180000000,  0.621785370000000,  0.365833240000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.097726935054446,     0.056422672419428,     0.000000000000000 ] # a*  - [    -0.000000000110280,     0.112845344508015,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.093621189969233 ] # c*unit_cell:  lattice:  - [    10.232593489999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.116296760000000,     8.861685910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.681342550000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.037585840000000,  0.311162300000000,  0.147906770000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.273576440000000,  0.962414160000000,  0.147906770000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.658708990000000,  0.942433460000000,  0.506332430000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 4    coordinates: [  0.688837700000000,  0.726423560000000,  0.147906770000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.283724480000000,  0.341291010000000,  0.506332430000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.047115820000000,  0.325543120000000,  0.843249960000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.278427310000000,  0.952884180000000,  0.843249960000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.057566540000000,  0.716275520000000,  0.506332430000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.674456880000000,  0.721572690000000,  0.843249960000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.921356020000000,  0.326988380000000,  0.518719420000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.661180970000000,  0.074614810000000,  0.819621640000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.325362730000000 ]    mass: 207.200000    reduced_to: 12  - symbol: Pb # 13    coordinates: [  0.941703750000000,  0.605576680000000,  0.182331070000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.394423320000000,  0.336127080000000,  0.182331070000000 ]    mass: 207.200000    reduced_to: 14  - symbol: Pb # 15    coordinates: [  0.413433840000000,  0.338819030000000,  0.819621640000000 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 16    coordinates: [  0.673011620000000,  0.594367670000000,  0.518719420000000 ]    mass: 207.200000    reduced_to: 16  - symbol: Pb # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.997153150000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.663607660000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 19    coordinates: [  0.405632330000000,  0.078643980000000,  0.518719420000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.336888080000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.000482290000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 22    coordinates: [  0.925385190000000,  0.586566160000000,  0.819621640000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 23    coordinates: [  0.663872920000000,  0.058296250000000,  0.182331070000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.672094060000000 ]    mass: 207.200000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.344356200000000,  0.840074460000000,  0.162406330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.754490290000000,  0.654633600000000,  0.732898910000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.959164830000000,  0.817238910000000,  0.502731280000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.345366400000000,  0.099856680000000,  0.732898910000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.892719130000000,  0.240280670000000,  0.258836400000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.858074070000000,  0.040835170000000,  0.502731280000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.072172410000000,  0.863612170000000,  0.153038110000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.159925540000000,  0.504281770000000,  0.162406330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.972339070000000,  0.567881780000000,  0.617315620000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.347561530000000,  0.107280870000000,  0.258836400000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.141072490000000,  0.522433490000000,  0.836223460000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.381361020000000,  0.858927510000000,  0.836223460000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.791439760000000,  0.927827590000000,  0.153038110000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.168759190000000,  0.419076730000000,  0.543366160000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.160962310000000,  0.241665020000000,  0.831991170000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.758334980000000,  0.919297260000000,  0.831991170000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.574254210000000,  0.952468820000000,  0.365833240000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.182761090000000,  0.141925930000000,  0.502731280000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.738032210000000,  0.688135870000000,  0.993335420000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.080702740000000,  0.839037690000000,  0.831991170000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.378214630000000,  0.425745790000000,  0.365833240000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.580923270000000,  0.749682470000000,  0.543366160000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.432118220000000,  0.404457290000000,  0.617315620000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.311864130000000,  0.049896340000000,  0.993335420000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.477566510000000,  0.618638980000000,  0.836223460000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.250317530000000,  0.831240810000000,  0.543366160000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.759719330000000,  0.652438470000000,  0.258836400000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.950103660000000,  0.261967790000000,  0.993335420000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.136387830000000,  0.208560240000000,  0.153038110000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.495718230000000,  0.655643800000000,  0.162406330000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.595542710000000,  0.027660930000000,  0.617315620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.900143320000000,  0.245509710000000,  0.732898910000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.047531180000000,  0.621785370000000,  0.365833240000000 ]    mass: 15.999400    reduced_to: 57supercell:  lattice:  - [    10.232593489999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.116296760000000,     8.861685910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.681342550000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.037585840000000,  0.311162300000000,  0.147906770000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.273576440000000,  0.962414160000000,  0.147906770000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.658708990000000,  0.942433460000000,  0.506332430000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 4    coordinates: [  0.688837700000000,  0.726423560000000,  0.147906770000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.283724480000000,  0.341291010000000,  0.506332430000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.047115820000000,  0.325543120000000,  0.843249960000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.278427310000000,  0.952884180000000,  0.843249960000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.057566540000000,  0.716275520000000,  0.506332430000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.674456880000000,  0.721572690000000,  0.843249960000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.921356020000000,  0.326988380000000,  0.518719420000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.661180970000000,  0.074614810000000,  0.819621640000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.325362730000000 ]    mass: 207.200000    reduced_to: 12  - symbol: Pb # 13    coordinates: [  0.941703750000000,  0.605576680000000,  0.182331070000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.394423320000000,  0.336127080000000,  0.182331070000000 ]    mass: 207.200000    reduced_to: 14  - symbol: Pb # 15    coordinates: [  0.413433840000000,  0.338819030000000,  0.819621640000000 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 16    coordinates: [  0.673011620000000,  0.594367670000000,  0.518719420000000 ]    mass: 207.200000    reduced_to: 16  - symbol: Pb # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.997153150000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.663607660000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 19    coordinates: [  0.405632330000000,  0.078643980000000,  0.518719420000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.336888080000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.000482290000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 22    coordinates: [  0.925385190000000,  0.586566160000000,  0.819621640000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 23    coordinates: [  0.663872920000000,  0.058296250000000,  0.182331070000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.672094060000000 ]    mass: 207.200000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.344356200000000,  0.840074460000000,  0.162406330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.754490290000000,  0.654633600000000,  0.732898910000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.959164830000000,  0.817238910000000,  0.502731280000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.345366400000000,  0.099856680000000,  0.732898910000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.892719130000000,  0.240280670000000,  0.258836400000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.858074070000000,  0.040835170000000,  0.502731280000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.072172410000000,  0.863612170000000,  0.153038110000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.159925540000000,  0.504281770000000,  0.162406330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.972339070000000,  0.567881780000000,  0.617315620000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.347561530000000,  0.107280870000000,  0.258836400000000 ]    mass: 15.999400    reduced_to: 34  - 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