# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/848c4aa5-26fb-4230-90b4-c5bc804df07b/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 NaTaO3 / P4/mbm (127) / materials id 4675](https://mdr.nims.go.jp/datasets/b6ed670c-9d2f-48db-87a9-9b4b72f7af28) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.490291730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.490291730000000, 0.000000000000000 ] # b - 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symbol: Ta # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.182139683859750, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.182139683859750, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.252635379221709 ] # c*unit_cell: lattice: - [ 5.490291730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.490291730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.958273790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.699421140000000, 0.199421140000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.800578860000000, 0.699421140000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.199421140000000, 0.300578860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.300578860000000, 0.800578860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Na # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 85 - symbol: Ta # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 109born_effective_charge:- # 1 (O) - [ -4.016551190000000, 2.394081530000000, 0.000000000000000 ] - [ 2.394081530000000, -4.016551190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.599736160000000 ]- # 2 (O) - [ -4.016551190000000, -2.394081530000000, 0.000000000000000 ] - [ -2.394081530000000, -4.016551190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.599736160000000 ]- # 3 (O) - [ -4.016551190000000, -2.394081530000000, 0.000000000000000 ] - [ -2.394081530000000, -4.016551190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.599736160000000 ]- # 4 (O) - [ -4.016551190000000, 2.394081530000000, 0.000000000000000 ] - [ 2.394081530000000, -4.016551190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.599736160000000 ]- # 5 (O) - [ -1.572939950000000, -0.167266230000000, 0.000000000000000 ] - [ 0.167266230000000, -1.572939950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.645135020000000 ]- # 6 (O) - [ -1.572939950000000, 0.167266230000000, 0.000000000000000 ] - [ -0.167266230000000, -1.572939950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.645135020000000 ]- # 7 (Na) - [ 1.109926600000000, -0.070990590000000, 0.000000000000000 ] - [ -0.070990590000000, 1.109926600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.119815630000000 ]- # 8 (Na) - [ 1.109926600000000, 0.070990590000000, 0.000000000000000 ] - [ 0.070990590000000, 1.109926600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.119815630000000 ]- # 9 (Ta) - [ 8.496115730000000, 1.094956120000000, 0.000000000000000 ] - 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