# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e83779ad-350d-4ab7-92e3-4f9da712bbbe/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 ZrPbO3 / Pba2 (32) / materials id 647557](https://mdr.nims.go.jp/datasets/7da74c3b-73b6-420a-a0ea-5240ed7cb8e4)

## 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: "Pba2"  number: 32  Hall_symbol: "P 2 -2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.874337690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.777225140000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.178931290000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.741868530000000,  0.375672430000000,  0.756317020000000 ]    mass: 91.224000  - symbol: Zr # 2    coordinates: [  0.241868530000000,  0.124327570000000,  0.756317020000000 ]    mass: 91.224000  - symbol: Zr # 3    coordinates: [  0.258131470000000,  0.624327570000000,  0.756317020000000 ]    mass: 91.224000  - symbol: Zr # 4    coordinates: [  0.258132560000000,  0.624327580000000,  0.255675710000000 ]    mass: 91.224000  - symbol: Zr # 5    coordinates: [  0.241867440000000,  0.124327580000000,  0.255675710000000 ]    mass: 91.224000  - symbol: Zr # 6    coordinates: [  0.741867440000000,  0.375672420000000,  0.255675710000000 ]    mass: 91.224000  - symbol: Zr # 7    coordinates: [  0.758132560000000,  0.875672420000000,  0.255675710000000 ]    mass: 91.224000  - symbol: Zr # 8    coordinates: [  0.758131470000000,  0.875672430000000,  0.756317020000000 ]    mass: 91.224000  - symbol: Pb # 9    coordinates: [  0.299804430000000,  0.876436180000000,  0.005989660000000 ]    mass: 207.200000  - symbol: Pb # 10    coordinates: [  0.700195570000000,  0.123563820000000,  0.005989660000000 ]    mass: 207.200000  - symbol: Pb # 11    coordinates: [  0.799804430000000,  0.623563820000000,  0.005989660000000 ]    mass: 207.200000  - symbol: Pb # 12    coordinates: [  0.290370540000000,  0.871650220000000,  0.505988930000000 ]    mass: 207.200000  - symbol: Pb # 13    coordinates: [  0.709629460000000,  0.128349780000000,  0.505988930000000 ]    mass: 207.200000  - symbol: Pb # 14    coordinates: [  0.200195570000000,  0.376436180000000,  0.005989660000000 ]    mass: 207.200000  - symbol: Pb # 15    coordinates: [  0.790370540000000,  0.628349780000000,  0.505988930000000 ]    mass: 207.200000  - symbol: Pb # 16    coordinates: [  0.209629460000000,  0.371650220000000,  0.505988930000000 ]    mass: 207.200000  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.777048670000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.467071590000000,  0.762094790000000,  0.724627280000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.532905340000000,  0.237913620000000,  0.287385710000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.199110760000000,  0.594143920000000,  0.506002990000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.967071590000000,  0.737905210000000,  0.724627280000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.803717390000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.800889240000000,  0.405856080000000,  0.506002990000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.532928410000000,  0.237905210000000,  0.724627280000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.803717390000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.723696490000000,  0.842405450000000,  0.006001740000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.032905340000000,  0.262086380000000,  0.287385710000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.208289570000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.699110760000000,  0.905856080000000,  0.506002990000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.223696490000000,  0.657594550000000,  0.006001740000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.032928410000000,  0.262094790000000,  0.724627280000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.777048670000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.467094660000000,  0.762086380000000,  0.287385710000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.776303510000000,  0.342405450000000,  0.006001740000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.208289570000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.300889240000000,  0.094143920000000,  0.506002990000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.276303510000000,  0.157594550000000,  0.006001740000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.234966280000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.967094660000000,  0.737913620000000,  0.287385710000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.234966280000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.170231956821672,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.084909644514107,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.122265362618054 ] # c*unit_cell:  lattice:  - [     5.874337690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.777225140000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.178931290000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.741868530000000,  0.375672430000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.241868530000000,  0.124327570000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Zr # 3    coordinates: [  0.258131470000000,  0.624327570000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 4    coordinates: [  0.258132560000000,  0.624327580000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 5    coordinates: [  0.241867440000000,  0.124327580000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.741867440000000,  0.375672420000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 6  - symbol: Zr # 7    coordinates: [  0.758132560000000,  0.875672420000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.758131470000000,  0.875672430000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 8  - symbol: Pb # 9    coordinates: [  0.299804430000000,  0.876436180000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.700195570000000,  0.123563820000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.799804430000000,  0.623563820000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.290370540000000,  0.871650220000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 12  - symbol: Pb # 13    coordinates: [  0.709629460000000,  0.128349780000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.200195570000000,  0.376436180000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 14  - symbol: Pb # 15    coordinates: [  0.790370540000000,  0.628349780000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 16    coordinates: [  0.209629460000000,  0.371650220000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.777048670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.467071590000000,  0.762094790000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.532905340000000,  0.237913620000000,  0.287385710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.199110760000000,  0.594143920000000,  0.506002990000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.967071590000000,  0.737905210000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.803717390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.800889240000000,  0.405856080000000,  0.506002990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.532928410000000,  0.237905210000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.803717390000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.723696490000000,  0.842405450000000,  0.006001740000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.032905340000000,  0.262086380000000,  0.287385710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.208289570000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.699110760000000,  0.905856080000000,  0.506002990000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.223696490000000,  0.657594550000000,  0.006001740000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.032928410000000,  0.262094790000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.777048670000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.467094660000000,  0.762086380000000,  0.287385710000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.776303510000000,  0.342405450000000,  0.006001740000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.208289570000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.300889240000000,  0.094143920000000,  0.506002990000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.276303510000000,  0.157594550000000,  0.006001740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.234966280000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.967094660000000,  0.737913620000000,  0.287385710000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.234966280000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    11.748675380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.777225140000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.178931290000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.370934265000000,  0.375672430000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.870934265000000,  0.375672430000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 3    coordinates: [  0.120934265000000,  0.124327570000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 4    coordinates: [  0.620934265000000,  0.124327570000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 5    coordinates: [  0.129065735000000,  0.624327570000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.629065735000000,  0.624327570000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 7    coordinates: [  0.129066280000000,  0.624327580000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.629066280000000,  0.624327580000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 9    coordinates: [  0.120933720000000,  0.124327580000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.620933720000000,  0.124327580000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 11    coordinates: [  0.370933720000000,  0.375672420000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.870933720000000,  0.375672420000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 13    coordinates: [  0.379066280000000,  0.875672420000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.879066280000000,  0.875672420000000,  0.255675710000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 15    coordinates: [  0.379065735000000,  0.875672430000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Zr # 16    coordinates: [  0.879065735000000,  0.875672430000000,  0.756317020000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Pb # 17    coordinates: [  0.149902215000000,  0.876436180000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.649902215000000,  0.876436180000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 19    coordinates: [  0.350097785000000,  0.123563820000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.850097785000000,  0.123563820000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 21    coordinates: [  0.399902215000000,  0.623563820000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 22    coordinates: [  0.899902215000000,  0.623563820000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 23    coordinates: [  0.145185270000000,  0.871650220000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 24    coordinates: [  0.645185270000000,  0.871650220000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 25    coordinates: [  0.354814730000000,  0.128349780000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.854814730000000,  0.128349780000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 27    coordinates: [  0.100097785000000,  0.376436180000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 28    coordinates: [  0.600097785000000,  0.376436180000000,  0.005989660000000 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 29    coordinates: [  0.395185270000000,  0.628349780000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 30    coordinates: [  0.895185270000000,  0.628349780000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 31    coordinates: [  0.104814730000000,  0.371650220000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 32    coordinates: [  0.604814730000000,  0.371650220000000,  0.505988930000000 ]    mass: 207.200000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.777048670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.777048670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.233535795000000,  0.762094790000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.733535795000000,  0.762094790000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.266452670000000,  0.237913620000000,  0.287385710000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.766452670000000,  0.237913620000000,  0.287385710000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.099555380000000,  0.594143920000000,  0.506002990000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.599555380000000,  0.594143920000000,  0.506002990000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.483535795000000,  0.737905210000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.983535795000000,  0.737905210000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.803717390000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.803717390000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.400444620000000,  0.405856080000000,  0.506002990000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.900444620000000,  0.405856080000000,  0.506002990000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.266464205000000,  0.237905210000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.766464205000000,  0.237905210000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.803717390000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.803717390000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.361848245000000,  0.842405450000000,  0.006001740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.861848245000000,  0.842405450000000,  0.006001740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.016452670000000,  0.262086380000000,  0.287385710000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.516452670000000,  0.262086380000000,  0.287385710000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.208289570000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.208289570000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.349555380000000,  0.905856080000000,  0.506002990000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.849555380000000,  0.905856080000000,  0.506002990000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.111848245000000,  0.657594550000000,  0.006001740000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.611848245000000,  0.657594550000000,  0.006001740000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.016464205000000,  0.262094790000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.516464205000000,  0.262094790000000,  0.724627280000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.777048670000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.777048670000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.233547330000000,  0.762086380000000,  0.287385710000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.733547330000000,  0.762086380000000,  0.287385710000000 ]    mass: 15.999400    reduced_to: 65  - 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