# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a00b096e-5f3e-4f03-9a0e-5c8714d2839b/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 Ga2PbO4 / Ama2 (40) / materials id 20496](https://mdr.nims.go.jp/datasets/0469efd4-aeed-4c8a-af1a-1e7cb422f8c5) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.563880530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.682414535000000, 2.625979915000000 ] # b - [ 0.000000000000000, -4.682414535000000, 2.625979915000000 ] # c points: - symbol: O # 1 coordinates: [ 0.750000000000000, 0.873232210000000, 0.487256230000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.250000000000000, 0.487256230000000, 0.873232210000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.680149280000000, 0.680149280000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.680149280000000, 0.680149280000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.560668150000000, 0.369486380000000, 0.006871240000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.439331850000000, 0.006871240000000, 0.369486380000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.060668150000000, 0.006871240000000, 0.369486380000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.939331850000000, 0.369486380000000, 0.006871240000000 ] mass: 15.999400 - symbol: Ga # 9 coordinates: [ 0.552273260000000, 0.710165370000000, 0.363691210000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.447726740000000, 0.363691210000000, 0.710165370000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.947726740000000, 0.710165370000000, 0.363691210000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.052273260000000, 0.363691210000000, 0.710165370000000 ] mass: 69.723000 - symbol: Pb # 13 coordinates: [ 0.750000000000000, 0.023007300000000, 0.972377380000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.250000000000000, 0.972377380000000, 0.023007300000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.116769494447863, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106782514931690, 0.190405112066518 ] # b* - [ 0.000000000000000, -0.106782514931690, 0.190405112066518 ] # c*unit_cell: lattice: - [ 8.563880530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.364829070000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.251959830000000 ] # c points: - symbol: O # 1 coordinates: [ 0.750000000000000, 0.192987990000000, 0.680244220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.250000000000000, 0.307012010000000, 0.180244220000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.680149280000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.680149280000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.560668150000000, 0.181307570000000, 0.188178810000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.439331850000000, 0.318692430000000, 0.688178810000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.060668150000000, 0.318692430000000, 0.688178810000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.939331850000000, 0.181307570000000, 0.188178810000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.750000000000000, 0.692987990000000, 0.180244220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.250000000000000, 0.807012010000000, 0.680244220000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.180149280000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.180149280000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.560668150000000, 0.681307570000000, 0.688178810000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.439331850000000, 0.818692430000000, 0.188178810000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.060668150000000, 0.818692430000000, 0.188178810000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.939331850000000, 0.681307570000000, 0.688178810000000 ] mass: 15.999400 reduced_to: 8 - symbol: Ga # 17 coordinates: [ 0.552273260000000, 0.173237080000000, 0.536928290000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.447726740000000, 0.326762920000000, 0.036928290000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 19 coordinates: [ 0.947726740000000, 0.173237080000000, 0.536928290000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.052273260000000, 0.326762920000000, 0.036928290000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 21 coordinates: [ 0.552273260000000, 0.673237080000000, 0.036928290000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 22 coordinates: [ 0.447726740000000, 0.826762920000000, 0.536928290000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 23 coordinates: [ 0.947726740000000, 0.673237080000000, 0.036928290000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 24 coordinates: [ 0.052273260000000, 0.826762920000000, 0.536928290000000 ] mass: 69.723000 reduced_to: 20 - symbol: Pb # 25 coordinates: [ 0.750000000000000, 0.025314960000000, 0.997692340000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.250000000000000, 0.474685040000000, 0.497692340000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.750000000000000, 0.525314960000000, 0.497692340000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.250000000000000, 0.974685040000000, 0.997692340000000 ] mass: 207.200000 reduced_to: 26supercell: lattice: - [ 17.127761060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.364829070000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.503919659999999 ] # c points: - symbol: O # 1 coordinates: [ 0.375000000000000, 0.192987990000000, 0.340122110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.875000000000000, 0.192987990000000, 0.340122110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.375000000000000, 0.192987990000000, 0.840122110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.875000000000000, 0.192987990000000, 0.840122110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.125000000000000, 0.307012010000000, 0.090122110000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 42 coordinates: [ 0.750000000000000, 0.500000000000000, 0.090074640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.590074640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.590074640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.090074640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.090074640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.590074640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.590074640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.280334075000000, 0.681307570000000, 0.344089405000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.780334075000000, 0.681307570000000, 0.344089405000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.280334075000000, 0.681307570000000, 0.844089405000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.780334075000000, 0.681307570000000, 0.844089405000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.219665925000000, 0.818692430000000, 0.094089405000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.719665925000000, 0.818692430000000, 0.094089405000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.219665925000000, 0.818692430000000, 0.594089405000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.719665925000000, 0.818692430000000, 0.594089405000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.030334075000000, 0.818692430000000, 0.094089405000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.530334075000000, 0.818692430000000, 0.094089405000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.030334075000000, 0.818692430000000, 0.594089405000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.530334075000000, 0.818692430000000, 0.594089405000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.469665925000000, 0.681307570000000, 0.344089405000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.969665925000000, 0.681307570000000, 0.344089405000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.469665925000000, 0.681307570000000, 0.844089405000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.969665925000000, 0.681307570000000, 0.844089405000000 ] mass: 15.999400 reduced_to: 29 - symbol: Ga # 65 coordinates: [ 0.276136630000000, 0.173237080000000, 0.268464145000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 66 coordinates: [ 0.776136630000000, 0.173237080000000, 0.268464145000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 67 coordinates: [ 0.276136630000000, 0.173237080000000, 0.768464145000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 68 coordinates: [ 0.776136630000000, 0.173237080000000, 0.768464145000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 69 coordinates: [ 0.223863370000000, 0.326762920000000, 0.018464145000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 70 coordinates: [ 0.723863370000000, 0.326762920000000, 0.018464145000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 71 coordinates: [ 0.223863370000000, 0.326762920000000, 0.518464145000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 72 coordinates: [ 0.723863370000000, 0.326762920000000, 0.518464145000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 73 coordinates: [ 0.473863370000000, 0.173237080000000, 0.268464145000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.973863370000000, 0.173237080000000, 0.268464145000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 75 coordinates: [ 0.473863370000000, 0.173237080000000, 0.768464145000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 76 coordinates: [ 0.973863370000000, 0.173237080000000, 0.768464145000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 77 coordinates: [ 0.026136630000000, 0.326762920000000, 0.018464145000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 78 coordinates: [ 0.526136630000000, 0.326762920000000, 0.018464145000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 79 coordinates: [ 0.026136630000000, 0.326762920000000, 0.518464145000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 80 coordinates: [ 0.526136630000000, 0.326762920000000, 0.518464145000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 81 coordinates: [ 0.276136630000000, 0.673237080000000, 0.018464145000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 82 coordinates: [ 0.776136630000000, 0.673237080000000, 0.018464145000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 83 coordinates: [ 0.276136630000000, 0.673237080000000, 0.518464145000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 84 coordinates: [ 0.776136630000000, 0.673237080000000, 0.518464145000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 85 coordinates: [ 0.223863370000000, 0.826762920000000, 0.268464145000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 86 coordinates: [ 0.723863370000000, 0.826762920000000, 0.268464145000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 87 coordinates: [ 0.223863370000000, 0.826762920000000, 0.768464145000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 88 coordinates: [ 0.723863370000000, 0.826762920000000, 0.768464145000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 89 coordinates: [ 0.473863370000000, 0.673237080000000, 0.018464145000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 90 coordinates: [ 0.973863370000000, 0.673237080000000, 0.018464145000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 91 coordinates: [ 0.473863370000000, 0.673237080000000, 0.518464145000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 92 coordinates: [ 0.973863370000000, 0.673237080000000, 0.518464145000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 93 coordinates: [ 0.026136630000000, 0.826762920000000, 0.268464145000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 94 coordinates: [ 0.526136630000000, 0.826762920000000, 0.268464145000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 95 coordinates: [ 0.026136630000000, 0.826762920000000, 0.768464145000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 96 coordinates: [ 0.526136630000000, 0.826762920000000, 0.768464145000000 ] mass: 69.723000 reduced_to: 77 - symbol: Pb # 97 coordinates: [ 0.375000000000000, 0.025314960000000, 0.498846170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.875000000000000, 0.025314960000000, 0.498846170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.375000000000000, 0.025314960000000, 0.998846170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.875000000000000, 0.025314960000000, 0.998846170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.125000000000000, 0.474685040000000, 0.248846170000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 102 coordinates: [ 0.625000000000000, 0.474685040000000, 0.248846170000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 103 coordinates: [ 0.125000000000000, 0.474685040000000, 0.748846170000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 104 coordinates: [ 0.625000000000000, 0.474685040000000, 0.748846170000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 105 coordinates: [ 0.375000000000000, 0.525314960000000, 0.248846170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 106 coordinates: [ 0.875000000000000, 0.525314960000000, 0.248846170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 107 coordinates: [ 0.375000000000000, 0.525314960000000, 0.748846170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 108 coordinates: [ 0.875000000000000, 0.525314960000000, 0.748846170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 109 coordinates: [ 0.125000000000000, 0.974685040000000, 0.498846170000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 110 coordinates: [ 0.625000000000000, 0.974685040000000, 0.498846170000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 111 coordinates: [ 0.125000000000000, 0.974685040000000, 0.998846170000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 112 coordinates: [ 0.625000000000000, 0.974685040000000, 0.998846170000000 ] mass: 207.200000 reduced_to: 101born_effective_charge:- # 1 (O) - [ -2.655839600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.908906440000000, 0.697076570000000 ] - [ 0.000000000000000, 0.751424280000000, -2.054181170000000 ]- # 2 (O) - [ -2.655839600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.908906440000000, -0.697076570000000 ] - [ 0.000000000000000, -0.751424280000000, -2.054181170000000 ]- # 3 (O) - [ -2.132879470000000, -0.475745450000000, 0.000000000000000 ] - [ -0.778179500000000, -2.412837700000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.920847400000000 ]- # 4 (O) - [ -2.132879470000000, 0.475745450000000, -0.000000000000000 ] - [ 0.778179500000000, -2.412837700000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.920847400000000 ]- # 5 (O) - [ -1.976523230000000, 0.822284630000000, -0.022804110000000 ] - [ 0.632254230000000, -2.039161540000000, 0.086035040000000 ] - [ 0.143035250000000, -0.183121720000000, -2.366227170000000 ]- # 6 (O) - [ -1.976523230000000, 0.822284630000000, 0.022804110000000 ] - [ 0.632254230000000, -2.039161540000000, -0.086035040000000 ] - [ -0.143035250000000, 0.183121720000000, -2.366227170000000 ]- # 7 (O) - [ -1.976523230000000, -0.822284630000000, -0.022804110000000 ] - [ -0.632254230000000, -2.039161540000000, -0.086035040000000 ] - [ 0.143035250000000, 0.183121720000000, -2.366227170000000 ]- # 8 (O) - [ -1.976523230000000, -0.822284630000000, 0.022804110000000 ] - [ -0.632254230000000, -2.039161540000000, 0.086035040000000 ] - [ -0.143035250000000, -0.183121720000000, -2.366227170000000 ]- # 9 (Ga) - [ 2.591005310000000, -0.030567000000000, -0.041295600000000 ] - [ -0.125268060000000, 2.827692110000000, -0.137070710000000 ] - [ 0.046389710000000, -0.088177880000000, 2.990483900000000 ]- # 10 (Ga) - [ 2.591005310000000, -0.030567000000000, 0.041295600000000 ] - [ -0.125268060000000, 2.827692110000000, 0.137070710000000 ] - [ -0.046389710000000, 0.088177880000000, 2.990483900000000 ]- # 11 (Ga) - 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