# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b7eab679-2722-4b82-93bd-6029a0ece52b/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 BaTe3 / P-42_1m (113) / materials id 8234](https://mdr.nims.go.jp/datasets/9be817f5-e6b8-456c-996e-f0a37b9ff6a6) ## 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: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.918862020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.918862020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.244186060000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.193207790000000, 0.306792210000000, 0.500364990000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.306792210000000, 0.806792210000000, 0.499635010000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.004300350000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.995699650000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.806792210000000, 0.693207790000000, 0.500364990000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.693207790000000, 0.193207790000000, 0.499635010000000 ] mass: 127.600000 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.126280770832272, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: Te # 96 coordinates: [ 0.846603895000000, 0.596603895000000, 0.874908752500000 ] mass: 127.600000 reduced_to: 81 - symbol: Ba # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113born_effective_charge:- # 1 (Te) - [ -1.822417320000000, -0.129525730000000, 0.040457040000000 ] - [ -0.129525730000000, -1.822417320000000, -0.040457040000000 ] - [ -0.009083610000000, 0.009083610000000, -5.494922510000000 ]- # 2 (Te) - [ -1.822417320000000, 0.129525730000000, 0.040457040000000 ] - [ 0.129525730000000, -1.822417320000000, 0.040457040000000 ] - [ -0.009083610000000, -0.009083610000000, -5.494922510000000 ]- # 3 (Te) - [ 0.009421310000000, -2.746270390000000, 0.000000000000000 ] - [ -2.746270390000000, 0.009421310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.166756670000000 ]- # 4 (Te) - [ 0.009421310000000, 2.746270390000000, 0.000000000000000 ] - [ 2.746270390000000, 0.009421310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.166756670000000 ]- # 5 (Te) - [ -1.822417320000000, -0.129525730000000, -0.040457040000000 ] - [ -0.129525730000000, -1.822417320000000, 0.040457040000000 ] - [ 0.009083610000000, -0.009083610000000, -5.494922510000000 ]- # 6 (Te) - [ -1.822417320000000, 0.129525730000000, -0.040457040000000 ] - [ 0.129525730000000, -1.822417320000000, -0.040457040000000 ] - 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