# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1eba2516-8409-4116-b27b-0ccbc53f1536/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 Ta6Pb4O19 / C2/m (12) / materials id 685995](https://mdr.nims.go.jp/datasets/d8ef2372-7f78-4ab9-8287-cdffd2769463) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.466758015000000, -3.713602310000000, 0.001696670000000 ] # a - [ 6.466758015000000, 3.713602310000000, 0.001696670000000 ] # b - [ -0.144051840000000, 0.000000000000000, 18.251123719999999 ] # c points: - symbol: Ta # 1 coordinates: [ 0.833640620000000, 0.833640620000000, 0.670990580000000 ] mass: 180.947880 - symbol: Ta # 2 coordinates: [ 0.834695610000000, 0.333918050000000, 0.668970810000000 ] mass: 180.947880 - symbol: Ta # 3 coordinates: [ 0.333918050000000, 0.834695610000000, 0.668970810000000 ] mass: 180.947880 - symbol: Ta # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 5 coordinates: [ 0.665205560000000, 0.665205560000000, 0.836053910000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.334794440000000, 0.334794440000000, 0.163946090000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.165304390000000, 0.666081950000000, 0.331029190000000 ] mass: 180.947880 - symbol: Ta # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 10 coordinates: [ 0.666081950000000, 0.165304390000000, 0.331029190000000 ] mass: 180.947880 - symbol: Ta # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 12 coordinates: [ 0.166359380000000, 0.166359380000000, 0.329009420000000 ] mass: 180.947880 - symbol: Pb # 13 coordinates: [ 0.187437470000000, 0.187437470000000, 0.825397260000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.812562530000000, 0.812562530000000, 0.174602740000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.653842690000000, 0.653842690000000, 0.322444170000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.346157310000000, 0.346157310000000, 0.677555830000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: O # 21 coordinates: [ 0.544968180000000, 0.544968180000000, 0.897265040000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.744076240000000, 0.129076600000000, 0.684097980000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.538345950000000, 0.921200590000000, 0.895750420000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.129076600000000, 0.744076240000000, 0.684097980000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.203426280000000, 0.203426280000000, 0.974924200000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.406639220000000, 0.798479740000000, 0.018613230000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.409141050000000, 0.812074590000000, 0.772900370000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.212792380000000, 0.212792380000000, 0.231525600000000 ] mass: 15.999400 - 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symbol: O # 39 coordinates: [ 0.590858950000000, 0.187925410000000, 0.227099630000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.593360780000000, 0.201520260000000, 0.981386770000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.787207620000000, 0.787207620000000, 0.768474400000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.796573720000000, 0.796573720000000, 0.025075800000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.459714150000000, 0.085198650000000, 0.356149650000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.663794790000000, 0.663794790000000, 0.437926680000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.870923400000000, 0.255923760000000, 0.315902020000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.461654050000000, 0.078799410000000, 0.104249580000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.872367730000000, 0.255423690000000, 0.562227540000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.537198630000000, 0.537198630000000, 0.650677470000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.744576310000000, 0.127632270000000, 0.437772460000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.255423690000000, 0.872367730000000, 0.562227540000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.255923760000000, 0.870923400000000, 0.315902020000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.455031820000000, 0.455031820000000, 0.102734960000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.462801370000000, 0.462801370000000, 0.349322530000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.127632270000000, 0.744576310000000, 0.437772460000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.336205210000000, 0.336205210000000, 0.562073320000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.540285850000000, 0.914801350000000, 0.643850350000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.914801350000000, 0.540285850000000, 0.643850350000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.127135130000000, 0.127135130000000, 0.439848790000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.077318335313930, -0.134640157524030, 0.000610255491036 ] # a* - [ 0.077318335313930, 0.134640157524030, 0.000610255491036 ] # b* - [ -0.000014375410741, 0.000000000000000, 0.054791033392635 ] # c*unit_cell: lattice: - [ 12.933516030000000, 0.000000000000000, 0.003393340000000 ] # a - [ 0.000000000000000, 7.427204620000000, 0.000000000000000 ] # b - [ -0.144051840000000, 0.000000000000000, 18.251123719999999 ] # c points: - symbol: Ta # 1 coordinates: [ 0.333640620000000, 0.500000000000000, 0.670990580000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.084306830000000, 0.249611220000000, 0.668970810000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 3 coordinates: [ 0.084306830000000, 0.750388780000000, 0.668970810000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.165205560000000, 0.500000000000000, 0.836053910000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.834794440000000, 0.500000000000000, 0.163946090000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.915693170000000, 0.750388780000000, 0.331029190000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.915693170000000, 0.249611220000000, 0.331029190000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.166359380000000, 0.000000000000000, 0.329009420000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.833640620000000, 0.000000000000000, 0.670990580000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 14 coordinates: [ 0.584306830000000, 0.749611220000000, 0.668970810000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 15 coordinates: [ 0.584306830000000, 0.250388780000000, 0.668970810000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 17 coordinates: [ 0.665205560000000, 0.000000000000000, 0.836053910000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 18 coordinates: [ 0.334794440000000, 0.000000000000000, 0.163946090000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 19 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 20 coordinates: [ 0.415693170000000, 0.250388780000000, 0.331029190000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 22 coordinates: [ 0.415693170000000, 0.749611220000000, 0.331029190000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 24 coordinates: [ 0.666359380000000, 0.500000000000000, 0.329009420000000 ] mass: 180.947880 reduced_to: 12 - symbol: Pb # 25 coordinates: [ 0.187437470000000, 0.000000000000000, 0.825397260000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.312562530000000, 0.500000000000000, 0.174602740000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.153842690000000, 0.500000000000000, 0.322444170000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.846157310000000, 0.500000000000000, 0.677555830000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 33 coordinates: [ 0.687437470000000, 0.500000000000000, 0.825397260000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 35 coordinates: [ 0.812562530000000, 0.000000000000000, 0.174602740000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 36 coordinates: [ 0.653842690000000, 0.000000000000000, 0.322444170000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 38 coordinates: [ 0.346157310000000, 0.000000000000000, 0.677555830000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.044968180000000, 0.500000000000000, 0.897265040000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 87 coordinates: [ 0.729773270000000, 0.808572680000000, 0.895750420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 88 coordinates: [ 0.626681000000000, 0.500000000000000, 0.691260550000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 89 coordinates: [ 0.602559480000000, 0.804079740000000, 0.018613230000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 90 coordinates: [ 0.397440520000000, 0.195920260000000, 0.981386770000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 91 coordinates: [ 0.610607820000000, 0.798533230000000, 0.772900370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 92 coordinates: [ 0.389392180000000, 0.201466770000000, 0.227099630000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 93 coordinates: [ 0.373319000000000, 0.500000000000000, 0.308739450000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 94 coordinates: [ 0.772456400000000, 0.687257750000000, 0.356149650000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 95 coordinates: [ 0.770226730000000, 0.691427320000000, 0.104249580000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 96 coordinates: [ 0.372864870000000, 0.500000000000000, 0.560151210000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 97 coordinates: [ 0.389392180000000, 0.798533230000000, 0.227099630000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 98 coordinates: [ 0.397440520000000, 0.804079740000000, 0.981386770000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 99 coordinates: [ 0.787207620000000, 0.000000000000000, 0.768474400000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 100 coordinates: [ 0.796573720000000, 0.000000000000000, 0.025075800000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 101 coordinates: [ 0.772456400000000, 0.312742250000000, 0.356149650000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 102 coordinates: [ 0.663794790000000, 0.000000000000000, 0.437926680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 103 coordinates: [ 0.563423580000000, 0.692500180000000, 0.315902020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 104 coordinates: [ 0.770226730000000, 0.308572680000000, 0.104249580000000 ] mass: 15.999400 reduced_to: 66 - 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