# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/20bb6ae8-9ce8-4c28-a47c-d6f846b65ec9/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 Ba3Hf2O7 / I4/mmm (139) / materials id 754128](https://mdr.nims.go.jp/datasets/bf6adfef-b975-4c7b-aae7-a9c7549e90a3) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.075626285000000, 2.075626285000000, 10.863370099999999 ] # a - [ 2.075626285000000, -2.075626285000000, 10.863370099999999 ] # b - [ 2.075626285000000, 2.075626285000000, -10.863370099999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.314251120000000, 0.314251120000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.685748880000000, 0.685748880000000, 0.000000000000000 ] mass: 137.327000 - symbol: Hf # 4 coordinates: [ 0.096667400000000, 0.096667400000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 5 coordinates: [ 0.903332600000000, 0.903332600000000, 0.000000000000000 ] mass: 178.490000 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.404365850000000, 0.904365850000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.095634150000000, 0.595634150000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.191918360000000, 0.191918360000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.808081640000000, 0.808081640000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.904365850000000, 0.404365850000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.595634150000000, 0.095634150000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.240891148668413, 0.046026232688142 ] # a* - [ 0.240891148668413, 0.000000000000000, 0.046026232688142 ] # b* - [ 0.240891148668413, 0.240891148668413, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.151252570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.151252570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.726740199999998 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.814251120000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.685748880000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.314251120000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.185748880000000 ] mass: 137.327000 reduced_to: 3 - symbol: Hf # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.596667400000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.903332600000000 ] mass: 178.490000 reduced_to: 8 - symbol: Hf # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.096667400000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.403332600000000 ] mass: 178.490000 reduced_to: 8 - 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symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.814251120000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.814251120000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.814251120000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.814251120000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.685748880000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.685748880000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.685748880000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.685748880000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.314251120000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.314251120000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.314251120000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.314251120000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.185748880000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.185748880000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.185748880000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.185748880000000 ] mass: 137.327000 reduced_to: 9 - symbol: Hf # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.596667400000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.596667400000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.596667400000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.596667400000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.903332600000000 ] mass: 178.490000 reduced_to: 29 - 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symbol: O # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.904365850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.595634150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.595634150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.595634150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.595634150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.691918360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.691918360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.691918360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.691918360000000 ] mass: 15.999400 reduced_to: 53 - 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symbol: O # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.404365850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.404365850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.095634150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.095634150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.095634150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.095634150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191918360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.191918360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.191918360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.191918360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.308081640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.308081640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.308081640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.308081640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.404365850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.404365850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.404365850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.404365850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.095634150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.095634150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.095634150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.095634150000000 ] mass: 15.999400 reduced_to: 65born_effective_charge:- # 1 (Ba) - [ 2.779560610000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.779560610000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.669476480000000 ]- # 2 (Ba) - [ 2.554979570000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.554979570000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.950831170000000 ]- # 3 (Ba) - [ 2.554979570000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.554979570000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.950831170000000 ]- # 4 (Hf) - [ 5.715715410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.715715410000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.331442910000000 ]- # 5 (Hf) - [ 5.715715410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.715715410000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.331442910000000 ]- # 6 (O) - [ -2.050402060000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.050402060000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -4.360045620000000 ]- # 7 (O) - [ -2.038036140000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.487033530000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.874646510000000 ]- # 8 (O) - [ -4.487033530000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.038036140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.874646510000000 ]- # 9 (O) - [ -2.110204600000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.110204600000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.687696500000000 ]- # 10 (O) - [ -2.110204600000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.110204600000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.687696500000000 ]- # 11 (O) - [ -4.487033530000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.038036140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.874646510000000 ]- # 12 (O) - [ -2.038036140000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.487033530000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.874646510000000 ]dielectric_constant: - [ 4.538205450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.538205450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.579954570000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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