# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/548ec0cf-58f8-4f82-9eef-c458552f537f/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 Rb2TeO3 / C2/m (12) / materials id 8248](https://mdr.nims.go.jp/datasets/203fac8c-36b0-4a97-8822-390b86cace89) ## 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: "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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Rb # 66 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 67 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 69 coordinates: [ 0.816520010000000, 0.250000000000000, 0.430430520000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 70 coordinates: [ 0.816520010000000, 0.750000000000000, 0.430430520000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 71 coordinates: [ 0.816520010000000, 0.250000000000000, 0.930430520000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 72 coordinates: [ 0.816520010000000, 0.750000000000000, 0.930430520000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 73 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 74 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 75 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 77 coordinates: [ 0.683479990000000, 0.000000000000000, 0.069569480000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 78 coordinates: [ 0.683479990000000, 0.500000000000000, 0.069569480000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 79 coordinates: [ 0.683479990000000, 0.000000000000000, 0.569569480000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 80 coordinates: [ 0.683479990000000, 0.500000000000000, 0.569569480000000 ] mass: 85.467800 reduced_to: 61 - symbol: Te # 81 coordinates: [ 0.340561660000000, 0.000000000000000, 0.172561600000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.340561660000000, 0.500000000000000, 0.172561600000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.340561660000000, 0.000000000000000, 0.672561600000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.340561660000000, 0.500000000000000, 0.672561600000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.159438340000000, 0.250000000000000, 0.327438400000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.159438340000000, 0.750000000000000, 0.327438400000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.159438340000000, 0.250000000000000, 0.827438400000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.159438340000000, 0.750000000000000, 0.827438400000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.840561660000000, 0.250000000000000, 0.172561600000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 90 coordinates: [ 0.840561660000000, 0.750000000000000, 0.172561600000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 91 coordinates: [ 0.840561660000000, 0.250000000000000, 0.672561600000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 92 coordinates: [ 0.840561660000000, 0.750000000000000, 0.672561600000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 93 coordinates: [ 0.659438340000000, 0.000000000000000, 0.327438400000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 94 coordinates: [ 0.659438340000000, 0.500000000000000, 0.327438400000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 95 coordinates: [ 0.659438340000000, 0.000000000000000, 0.827438400000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 96 coordinates: [ 0.659438340000000, 0.500000000000000, 0.827438400000000 ] mass: 127.600000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.207259790000000, -0.446286070000000, 0.268099600000000 ] - [ -0.358550900000000, -1.917852650000000, 0.643302990000000 ] - [ 0.040685960000000, 0.216832000000000, -1.371091920000000 ]- # 2 (O) - [ -1.207259790000000, 0.446286070000000, 0.268099600000000 ] - [ 0.358550900000000, -1.917852650000000, -0.643302990000000 ] - [ 0.040685960000000, -0.216832000000000, -1.371091920000000 ]- # 3 (O) - [ -1.207259790000000, -0.446286070000000, 0.268099600000000 ] - [ -0.358550900000000, -1.917852650000000, 0.643302990000000 ] - [ 0.040685960000000, 0.216832000000000, -1.371091920000000 ]- # 4 (O) - [ -1.207259790000000, 0.446286070000000, 0.268099600000000 ] - [ 0.358550900000000, -1.917852650000000, -0.643302990000000 ] - [ 0.040685960000000, -0.216832000000000, -1.371091920000000 ]- # 5 (O) - [ -2.317304400000000, -0.000000000000000, -0.433830460000000 ] - [ -0.000000000000000, -1.072454340000000, -0.000000000000000 ] - [ 0.095889490000000, 0.000000000000000, -1.135120440000000 ]- # 6 (O) - [ -2.317304400000000, -0.000000000000000, -0.433830460000000 ] - [ -0.000000000000000, -1.072454340000000, -0.000000000000000 ] - [ 0.095889490000000, 0.000000000000000, -1.135120440000000 ]- # 7 (Rb) - [ 1.446121790000000, 0.000000000000000, 0.027321730000000 ] - [ 0.000000000000000, 1.323028860000000, 0.000000000000000 ] - [ -0.108613160000000, -0.000000000000000, 1.412154580000000 ]- # 8 (Rb) - [ 1.084562000000000, -0.000000000000000, 0.046747700000000 ] - [ -0.000000000000000, 1.238713360000000, 0.000000000000000 ] - [ 0.085763140000000, 0.000000000000000, 1.287898320000000 ]- # 9 (Rb) - [ 1.372491880000000, 0.000000000000000, -0.052447650000000 ] - [ 0.000000000000000, 1.251720240000000, -0.000000000000000 ] - [ 0.026171070000000, 0.000000000000000, 1.165672570000000 ]- # 10 (Rb) - [ 1.084562000000000, -0.000000000000000, 0.046747700000000 ] - [ -0.000000000000000, 1.238713360000000, 0.000000000000000 ] - [ 0.085763140000000, 0.000000000000000, 1.287898320000000 ]- # 11 (Te) - [ 2.237955150000000, -0.000000000000000, -0.136553480000000 ] - [ -0.000000000000000, 2.382071740000000, -0.000000000000000 ] - [ -0.221803500000000, -0.000000000000000, 1.300492400000000 ]- # 12 (Te) - [ 2.237955150000000, -0.000000000000000, -0.136553480000000 ] - [ -0.000000000000000, 2.382071740000000, -0.000000000000000 ] - [ -0.221803500000000, -0.000000000000000, 1.300492400000000 ]dielectric_constant: - [ 2.896504780000000, 0.000000000000000, 0.011898700000000 ] - [ 0.000000000000000, 2.885360420000000, 0.000000000000000 ] - 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