# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4418e461-888d-4696-9496-edfa8628b20a/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 Pb2O3 / P2_1/c (14) / materials id 20078](https://mdr.nims.go.jp/datasets/5d03adcf-0276-406d-885b-08667c681463) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.564982600000000, 0.000000000000000, 0.008959910000000 ] # a - [ 0.000000000000000, 5.669464790000000, 0.000000000000000 ] # b - [ -3.041744000000000, 0.000000000000000, 7.186839420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.627848520000000, 0.372199870000000, 0.730465490000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.372151480000000, 0.872199870000000, 0.769534510000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.372151480000000, 0.627800130000000, 0.269534510000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.627848520000000, 0.127800130000000, 0.230465490000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.191370970000000, 0.093122320000000, 0.049782860000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.808629030000000, 0.593122320000000, 0.450217140000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.808629030000000, 0.906877680000000, 0.950217140000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.191370970000000, 0.406877680000000, 0.549782860000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.071756750000000, 0.563694470000000, 0.861509780000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.928243250000000, 0.063694470000000, 0.638490220000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.928243250000000, 0.436305530000000, 0.138490220000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.071756750000000, 0.936305530000000, 0.361509780000000 ] mass: 15.999400 - symbol: Pb # 13 coordinates: [ 0.909410220000000, 0.245692250000000, 0.882786660000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.090589780000000, 0.745692250000000, 0.617213340000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.090589780000000, 0.754307750000000, 0.117213340000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.909410220000000, 0.254307750000000, 0.382786660000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.388422800000000, 0.259629390000000, 0.858320440000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.611577200000000, 0.759629390000000, 0.641679560000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.611577200000000, 0.740370610000000, 0.141679560000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.388422800000000, 0.240370610000000, 0.358320440000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.132121780569883, 0.000000000000000, 0.055918966576515 ] # a* - [ 0.000000000000000, 0.176383492453086, 0.000000000000000 ] # b* - [ -0.000164717644818, 0.000000000000000, 0.139073508211511 ] # c*unit_cell: lattice: - [ 7.564982600000000, 0.000000000000000, 0.008959910000000 ] # a - [ 0.000000000000000, 5.669464790000000, 0.000000000000000 ] # b - [ -3.041744000000000, 0.000000000000000, 7.186839420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.627848520000000, 0.372199870000000, 0.730465490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.372151480000000, 0.872199870000000, 0.769534510000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.372151480000000, 0.627800130000000, 0.269534510000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.627848520000000, 0.127800130000000, 0.230465490000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.191370970000000, 0.093122320000000, 0.049782860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.808629030000000, 0.593122320000000, 0.450217140000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.808629030000000, 0.906877680000000, 0.950217140000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.191370970000000, 0.406877680000000, 0.549782860000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.071756750000000, 0.563694470000000, 0.861509780000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.928243250000000, 0.063694470000000, 0.638490220000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.928243250000000, 0.436305530000000, 0.138490220000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.071756750000000, 0.936305530000000, 0.361509780000000 ] mass: 15.999400 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.909410220000000, 0.245692250000000, 0.882786660000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.090589780000000, 0.745692250000000, 0.617213340000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.090589780000000, 0.754307750000000, 0.117213340000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.909410220000000, 0.254307750000000, 0.382786660000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.388422800000000, 0.259629390000000, 0.858320440000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.611577200000000, 0.759629390000000, 0.641679560000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.611577200000000, 0.740370610000000, 0.141679560000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.388422800000000, 0.240370610000000, 0.358320440000000 ] mass: 207.200000 reduced_to: 20supercell: lattice: - [ 15.129965199999999, 0.000000000000000, 0.017919820000000 ] # a - [ 0.000000000000000, 11.338929580000000, 0.000000000000000 ] # b - [ -3.041744000000000, 0.000000000000000, 7.186839420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.313924260000000, 0.186099935000000, 0.730465490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.813924260000000, 0.186099935000000, 0.730465490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.313924260000000, 0.686099935000000, 0.730465490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.813924260000000, 0.686099935000000, 0.730465490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.186075740000000, 0.436099935000000, 0.769534510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.686075740000000, 0.436099935000000, 0.769534510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.186075740000000, 0.936099935000000, 0.769534510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.686075740000000, 0.936099935000000, 0.769534510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.186075740000000, 0.313900065000000, 0.269534510000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.686075740000000, 0.313900065000000, 0.269534510000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.186075740000000, 0.813900065000000, 0.269534510000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.686075740000000, 0.813900065000000, 0.269534510000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.313924260000000, 0.063900065000000, 0.230465490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.813924260000000, 0.063900065000000, 0.230465490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.313924260000000, 0.563900065000000, 0.230465490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.813924260000000, 0.563900065000000, 0.230465490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.095685485000000, 0.046561160000000, 0.049782860000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.595685485000000, 0.046561160000000, 0.049782860000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.095685485000000, 0.546561160000000, 0.049782860000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.595685485000000, 0.546561160000000, 0.049782860000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.404314515000000, 0.296561160000000, 0.450217140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.904314515000000, 0.296561160000000, 0.450217140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.404314515000000, 0.796561160000000, 0.450217140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.904314515000000, 0.796561160000000, 0.450217140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.404314515000000, 0.453438840000000, 0.950217140000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.904314515000000, 0.453438840000000, 0.950217140000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.404314515000000, 0.953438840000000, 0.950217140000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.904314515000000, 0.953438840000000, 0.950217140000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.095685485000000, 0.203438840000000, 0.549782860000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.595685485000000, 0.203438840000000, 0.549782860000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.095685485000000, 0.703438840000000, 0.549782860000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.595685485000000, 0.703438840000000, 0.549782860000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.035878375000000, 0.281847235000000, 0.861509780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.535878375000000, 0.281847235000000, 0.861509780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.035878375000000, 0.781847235000000, 0.861509780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.535878375000000, 0.781847235000000, 0.861509780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.464121625000000, 0.031847235000000, 0.638490220000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.964121625000000, 0.031847235000000, 0.638490220000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.464121625000000, 0.531847235000000, 0.638490220000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.964121625000000, 0.531847235000000, 0.638490220000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.464121625000000, 0.218152765000000, 0.138490220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.964121625000000, 0.218152765000000, 0.138490220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.464121625000000, 0.718152765000000, 0.138490220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.964121625000000, 0.718152765000000, 0.138490220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.035878375000000, 0.468152765000000, 0.361509780000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.535878375000000, 0.468152765000000, 0.361509780000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.035878375000000, 0.968152765000000, 0.361509780000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.535878375000000, 0.968152765000000, 0.361509780000000 ] mass: 15.999400 reduced_to: 45 - symbol: Pb # 49 coordinates: [ 0.454705110000000, 0.122846125000000, 0.882786660000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.954705110000000, 0.122846125000000, 0.882786660000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.454705110000000, 0.622846125000000, 0.882786660000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 52 coordinates: [ 0.954705110000000, 0.622846125000000, 0.882786660000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 53 coordinates: [ 0.045294890000000, 0.372846125000000, 0.617213340000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 54 coordinates: [ 0.545294890000000, 0.372846125000000, 0.617213340000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 55 coordinates: [ 0.045294890000000, 0.872846125000000, 0.617213340000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 56 coordinates: [ 0.545294890000000, 0.872846125000000, 0.617213340000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 57 coordinates: [ 0.045294890000000, 0.377153875000000, 0.117213340000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 58 coordinates: [ 0.545294890000000, 0.377153875000000, 0.117213340000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 59 coordinates: [ 0.045294890000000, 0.877153875000000, 0.117213340000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 60 coordinates: [ 0.545294890000000, 0.877153875000000, 0.117213340000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 61 coordinates: [ 0.454705110000000, 0.127153875000000, 0.382786660000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.954705110000000, 0.127153875000000, 0.382786660000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 63 coordinates: [ 0.454705110000000, 0.627153875000000, 0.382786660000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 64 coordinates: [ 0.954705110000000, 0.627153875000000, 0.382786660000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.194211400000000, 0.129814695000000, 0.858320440000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.694211400000000, 0.129814695000000, 0.858320440000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.194211400000000, 0.629814695000000, 0.858320440000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 68 coordinates: [ 0.694211400000000, 0.629814695000000, 0.858320440000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 69 coordinates: [ 0.305788600000000, 0.379814695000000, 0.641679560000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.805788600000000, 0.379814695000000, 0.641679560000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 71 coordinates: [ 0.305788600000000, 0.879814695000000, 0.641679560000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 72 coordinates: [ 0.805788600000000, 0.879814695000000, 0.641679560000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 73 coordinates: [ 0.305788600000000, 0.370185305000000, 0.141679560000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.805788600000000, 0.370185305000000, 0.141679560000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.305788600000000, 0.870185305000000, 0.141679560000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.805788600000000, 0.870185305000000, 0.141679560000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.194211400000000, 0.120185305000000, 0.358320440000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 78 coordinates: [ 0.694211400000000, 0.120185305000000, 0.358320440000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 79 coordinates: [ 0.194211400000000, 0.620185305000000, 0.358320440000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 80 coordinates: [ 0.694211400000000, 0.620185305000000, 0.358320440000000 ] mass: 207.200000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.744095910000000, -0.078215950000000, -0.135410640000000 ] - [ -0.082736530000000, -2.955023180000000, 0.580050690000000 ] - [ -0.168721950000000, 0.555654830000000, -2.218196450000000 ]- # 2 (O) - [ -2.744095910000000, 0.078215950000000, -0.135410640000000 ] - [ 0.082736530000000, -2.955023180000000, -0.580050690000000 ] - [ -0.168721950000000, -0.555654830000000, -2.218196450000000 ]- # 3 (O) - [ -2.744095910000000, -0.078215950000000, -0.135410640000000 ] - [ -0.082736530000000, -2.955023180000000, 0.580050690000000 ] - [ -0.168721950000000, 0.555654830000000, -2.218196450000000 ]- # 4 (O) - [ -2.744095910000000, 0.078215950000000, -0.135410640000000 ] - [ 0.082736530000000, -2.955023180000000, -0.580050690000000 ] - [ -0.168721950000000, -0.555654830000000, -2.218196450000000 ]- # 5 (O) - [ -2.385495000000000, -0.498243360000000, -0.246082360000000 ] - [ -0.419413240000000, -2.491543800000000, 0.074337030000000 ] - [ -0.387189810000000, 0.258621830000000, -2.829033260000000 ]- # 6 (O) - [ -2.385495000000000, 0.498243360000000, -0.246082360000000 ] - [ 0.419413240000000, -2.491543800000000, -0.074337030000000 ] - [ -0.387189810000000, -0.258621830000000, -2.829033260000000 ]- # 7 (O) - [ -2.385495000000000, -0.498243360000000, -0.246082360000000 ] - [ -0.419413240000000, -2.491543800000000, 0.074337030000000 ] - [ -0.387189810000000, 0.258621830000000, -2.829033260000000 ]- # 8 (O) - [ -2.385495000000000, 0.498243360000000, -0.246082360000000 ] - [ 0.419413240000000, -2.491543800000000, -0.074337030000000 ] - [ -0.387189810000000, -0.258621830000000, -2.829033260000000 ]- # 9 (O) - [ -2.373929120000000, -0.414624510000000, 0.634148060000000 ] - [ -0.114672100000000, -2.578572330000000, 0.021161340000000 ] - [ 0.736219630000000, 0.178460170000000, -2.835599930000000 ]- # 10 (O) - [ -2.373929120000000, 0.414624510000000, 0.634148060000000 ] - [ 0.114672100000000, -2.578572330000000, -0.021161340000000 ] - [ 0.736219630000000, -0.178460170000000, -2.835599930000000 ]- # 11 (O) - [ -2.373929120000000, -0.414624510000000, 0.634148060000000 ] - [ -0.114672100000000, -2.578572330000000, 0.021161340000000 ] - [ 0.736219630000000, 0.178460170000000, -2.835599930000000 ]- # 12 (O) - [ -2.373929120000000, 0.414624510000000, 0.634148060000000 ] - [ 0.114672100000000, -2.578572330000000, -0.021161340000000 ] - [ 0.736219630000000, -0.178460170000000, -2.835599930000000 ]- # 13 (Pb) - [ 4.176001050000000, -0.173290110000000, -0.019031800000000 ] - [ -0.222528750000000, 4.746011580000000, 0.321245130000000 ] - [ 0.173578540000000, 0.090781440000000, 4.503390880000000 ]- # 14 (Pb) - [ 4.176001050000000, 0.173290110000000, -0.019031800000000 ] - [ 0.222528750000000, 4.746011580000000, -0.321245130000000 ] - [ 0.173578540000000, -0.090781440000000, 4.503390880000000 ]- # 15 (Pb) - [ 4.176001050000000, -0.173290110000000, -0.019031800000000 ] - [ -0.222528750000000, 4.746011580000000, 0.321245130000000 ] - [ 0.173578540000000, 0.090781440000000, 4.503390880000000 ]- # 16 (Pb) - 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