# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c80d6602-afb9-4a41-a884-0b661e1d3907/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 Nb2PbO6 / R3m (160) / materials id 558608](https://mdr.nims.go.jp/datasets/59da7872-47fd-4fbb-8e8c-37784187dccc)

## 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: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.284918240000004,     3.051248969999997,     3.835926103333330 ] # a  - [    -5.284918239999994,     3.051248969999997,     3.835926103333330 ] # b  - [     0.000000000000005,    -6.102497940000003,     3.835926103333330 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.159873560000000,  0.817032350000001,  0.516682100000000 ]    mass: 92.906380  - symbol: Nb # 2    coordinates: [  0.817032320000000,  0.159873590000001,  0.516682100000000 ]    mass: 92.906380  - symbol: Nb # 3    coordinates: [  0.516682100000000,  0.817032350000002,  0.159873560000000 ]    mass: 92.906380  - symbol: Nb # 4    coordinates: [  0.516682100000000,  0.159873590000002,  0.817032320000000 ]    mass: 92.906380  - symbol: Nb # 5    coordinates: [  0.817032320000000,  0.516682130000001,  0.159873560000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.159873560000000,  0.516682130000001,  0.817032320000000 ]    mass: 92.906380  - symbol: Pb # 7    coordinates: [  0.650714090000000,  0.650714090000002,  0.650714090000000 ]    mass: 207.200000  - symbol: Pb # 8    coordinates: [  0.345724170000000,  0.345724170000001,  0.345724170000000 ]    mass: 207.200000  - symbol: Pb # 9    coordinates: [  0.996169800000000,  0.996169800000003,  0.996169800000000 ]    mass: 207.200000  - symbol: O  # 10    coordinates: [  0.295232570000000,  0.840619970000001,  0.295232570000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.951108750000000,  0.675620370000002,  0.398969490000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.061227480000000,  0.512126220000000,  0.061227480000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.065466220000000,  0.774115630000002,  0.774115630000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.576441030000000,  0.296973000000002,  0.576441030000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.840619960000000,  0.295232580000001,  0.295232570000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.295232570000000,  0.295232580000001,  0.840619960000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.675620370000000,  0.398969490000002,  0.951108750000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.774115630000000,  0.774115630000002,  0.065466220000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.576441030000000,  0.576441030000001,  0.296973000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.951108750000000,  0.398969490000002,  0.675620370000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.512126230000000,  0.061227470000001,  0.061227480000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.675620370000000,  0.951108750000002,  0.398969490000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.398969490000000,  0.951108750000002,  0.675620370000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.398969490000000,  0.675620370000002,  0.951108750000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.296973000000000,  0.576441030000001,  0.576441030000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.061227480000000,  0.061227470000000,  0.512126230000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.774115630000000,  0.065466220000002,  0.774115630000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.094608842993189,     0.054622440943148,     0.086897746294871 ] # a*  - [    -0.094608842993189,     0.054622440943148,     0.086897746294871 ] # b*  - [    -0.000000000000000,    -0.109244881886296,     0.086897746294871 ] # c*unit_cell:  lattice:  - [    10.569836479999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.284918240000000,     9.153746910000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.507778310000001 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.662010890000000,  0.981180570000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.319169650000000,  0.981180570000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 3    coordinates: [  0.018819430000000,  0.337989110000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.018819430000000,  0.680830350000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.319169650000000,  0.337989110000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.662010890000000,  0.680830350000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.328677560000000,  0.314513900000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 8    coordinates: [  0.985836320000000,  0.314513900000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 9    coordinates: [  0.685486100000000,  0.671322440000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 10    coordinates: [  0.685486100000000,  0.014163680000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 11    coordinates: [  0.985836320000000,  0.671322440000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 12    coordinates: [  0.328677560000000,  0.014163680000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 13    coordinates: [  0.995344230000000,  0.647847230000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 14    coordinates: [  0.652502990000000,  0.647847230000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 15    coordinates: [  0.352152770000000,  0.004655770000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 16    coordinates: [  0.352152770000000,  0.347497010000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 17    coordinates: [  0.652502990000000,  0.004655770000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 18    coordinates: [  0.995344230000000,  0.347497010000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Pb # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.650714090000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.345724170000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.996169800000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.984047420000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.679057500000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.329503130000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.317380750000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.012390830000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.662836460000000 ]    mass: 207.200000    reduced_to: 21  - symbol: O  # 28    coordinates: [  0.818204200000000,  0.181795800000000,  0.477028370000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.275875880000000,  0.276263380000000,  0.675232870000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.849700420000000,  0.150299580000000,  0.211527060000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.527567060000000,  0.763783530000000,  0.537899160000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.093156010000000,  0.906843990000000,  0.483285020000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.363591590000000,  0.181795800000000,  0.477028370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.818204200000000,  0.636408410000000,  0.477028370000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000387500000000,  0.724124120000000,  0.675232870000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.236216470000000,  0.472432940000000,  0.537899160000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.093156010000000,  0.186312020000000,  0.483285020000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.275875880000000,  0.999612500000000,  0.675232870000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.300599170000000,  0.150299580000000,  0.211527060000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.000387500000000,  0.276263380000000,  0.675232870000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.723736620000000,  0.999612500000000,  0.675232870000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.723736620000000,  0.724124120000000,  0.675232870000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.813687980000000,  0.906843990000000,  0.483285020000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.849700420000000,  0.699400830000000,  0.211527060000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.236216470000000,  0.763783530000000,  0.537899160000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.484870870000000,  0.515129130000000,  0.810361700000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 47    coordinates: [  0.942542550000000,  0.609596710000000,  0.008566210000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 48    coordinates: [  0.516367090000000,  0.483632910000000,  0.544860400000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 49    coordinates: [  0.194233730000000,  0.097116860000000,  0.871232500000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 50    coordinates: [  0.759822680000000,  0.240177320000000,  0.816618350000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 51    coordinates: [  0.030258260000000,  0.515129130000000,  0.810361700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 52    coordinates: [  0.484870870000000,  0.969741740000000,  0.810361700000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 53    coordinates: [  0.667054160000000,  0.057457450000000,  0.008566210000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 54    coordinates: [  0.902883140000000,  0.805766270000000,  0.871232500000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 55    coordinates: [  0.759822680000000,  0.519645350000000,  0.816618350000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 56    coordinates: [  0.942542550000000,  0.332945840000000,  0.008566210000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 57    coordinates: [  0.967265840000000,  0.483632910000000,  0.544860400000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 58    coordinates: [  0.667054160000000,  0.609596710000000,  0.008566210000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 59    coordinates: [  0.390403290000000,  0.332945840000000,  0.008566210000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 60    coordinates: [  0.390403290000000,  0.057457450000000,  0.008566210000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 61    coordinates: [  0.480354650000000,  0.240177320000000,  0.816618350000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 62    coordinates: [  0.516367090000000,  0.032734160000000,  0.544860400000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 63    coordinates: [  0.902883140000000,  0.097116860000000,  0.871232500000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 64    coordinates: [  0.151537540000000,  0.848462460000000,  0.143695030000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 65    coordinates: [  0.609209220000000,  0.942930050000000,  0.341899540000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 66    coordinates: [  0.183033750000000,  0.816966250000000,  0.878193730000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 67    coordinates: [  0.860900400000000,  0.430450200000000,  0.204565830000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 68    coordinates: [  0.426489350000000,  0.573510650000000,  0.149951690000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 69    coordinates: [  0.696924930000000,  0.848462460000000,  0.143695030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 70    coordinates: [  0.151537540000000,  0.303075070000000,  0.143695030000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 71    coordinates: [  0.333720830000000,  0.390790780000000,  0.341899540000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 72    coordinates: [  0.569549800000000,  0.139099600000000,  0.204565830000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 73    coordinates: [  0.426489350000000,  0.852978680000000,  0.149951690000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 74    coordinates: [  0.609209220000000,  0.666279170000000,  0.341899540000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 75    coordinates: [  0.633932500000000,  0.816966250000000,  0.878193730000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 76    coordinates: [  0.333720830000000,  0.942930050000000,  0.341899540000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 77    coordinates: [  0.057069950000000,  0.666279170000000,  0.341899540000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 78    coordinates: [  0.057069950000000,  0.390790780000000,  0.341899540000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 79    coordinates: [  0.147021320000000,  0.573510650000000,  0.149951690000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 80    coordinates: [  0.183033750000000,  0.366067500000000,  0.878193730000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 81    coordinates: [  0.569549800000000,  0.430450200000000,  0.204565830000000 ]    mass: 15.999400    reduced_to: 45supercell:  lattice:  - [    10.569836479999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.284918240000000,     9.153746910000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.507778310000001 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.662010890000000,  0.981180570000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.319169650000000,  0.981180570000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 3    coordinates: [  0.018819430000000,  0.337989110000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.018819430000000,  0.680830350000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.319169650000000,  0.337989110000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.662010890000000,  0.680830350000000,  0.497862670000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.328677560000000,  0.314513900000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 8    coordinates: [  0.985836320000000,  0.314513900000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 9    coordinates: [  0.685486100000000,  0.671322440000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 10    coordinates: [  0.685486100000000,  0.014163680000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 11    coordinates: [  0.985836320000000,  0.671322440000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 12    coordinates: [  0.328677560000000,  0.014163680000000,  0.831196000000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 13    coordinates: [  0.995344230000000,  0.647847230000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 14    coordinates: [  0.652502990000000,  0.647847230000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 15    coordinates: [  0.352152770000000,  0.004655770000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 16    coordinates: [  0.352152770000000,  0.347497010000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 17    coordinates: [  0.652502990000000,  0.004655770000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 18    coordinates: [  0.995344230000000,  0.347497010000000,  0.164529330000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Pb # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.650714090000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.345724170000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.996169800000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.984047420000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.679057500000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.329503130000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.317380750000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.012390830000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.662836460000000 ]    mass: 207.200000    reduced_to: 21  - symbol: O  # 28    coordinates: [  0.818204200000000,  0.181795800000000,  0.477028370000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.275875880000000,  0.276263380000000,  0.675232870000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.849700420000000,  0.150299580000000,  0.211527060000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.527567060000000,  0.763783530000000,  0.537899160000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.093156010000000,  0.906843990000000,  0.483285020000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.363591590000000,  0.181795800000000,  0.477028370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.818204200000000,  0.636408410000000,  0.477028370000000 ]    mass: 15.999400    reduced_to: 34  - 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