# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f3a1403-b32a-4f8f-9529-26aed5b5a962/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 Rb2Te3 / Pnma (62) / materials id 2095](https://mdr.nims.go.jp/datasets/e0c013ce-3eb7-4453-9a22-9d4e7357f37c) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 17.200684549999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.469288640000000, 0.000000000000000 ] # b - 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symbol: Te # 116 coordinates: [ 0.624993750000000, 0.625000000000000, 0.083342313333333 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 117 coordinates: [ 0.624993750000000, 0.125000000000000, 0.416675646666667 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 118 coordinates: [ 0.624993750000000, 0.625000000000000, 0.416675646666667 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 119 coordinates: [ 0.624993750000000, 0.125000000000000, 0.750008980000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 120 coordinates: [ 0.624993750000000, 0.625000000000000, 0.750008980000000 ] mass: 127.600000 reduced_to: 115born_effective_charge:- # 1 (Rb) - [ 1.745797450000000, 0.000010810000000, -0.000146600000000 ] - [ 0.000005800000000, 1.416673260000000, 0.000007160000000 ] - [ -0.000043520000000, -0.000146180000000, 1.556340880000000 ]- # 2 (Rb) - [ 1.745797450000000, 0.000010810000000, 0.000146600000000 ] - [ 0.000005800000000, 1.416673260000000, -0.000007160000000 ] - [ 0.000043520000000, 0.000146180000000, 1.556340880000000 ]- # 3 (Rb) - 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[ -0.000005800000000, 1.416673260000000, 0.000007160000000 ] - [ 0.000043520000000, -0.000146180000000, 1.556340880000000 ]- # 9 (Te) - [ -2.911574060000000, 0.000000000000000, -0.000043660000000 ] - [ 0.000000000000000, -0.988189350000000, 0.000000000000000 ] - [ 0.000213770000000, 0.000000000000000, -6.413874640000000 ]- # 10 (Te) - [ -2.911574060000000, 0.000000000000000, 0.000043660000000 ] - [ 0.000000000000000, -0.988189350000000, 0.000000000000000 ] - [ -0.000213770000000, 0.000000000000000, -6.413874640000000 ]- # 11 (Te) - [ -2.911574060000000, 0.000000000000000, -0.000043660000000 ] - [ 0.000000000000000, -0.988189350000000, 0.000000000000000 ] - [ 0.000213770000000, 0.000000000000000, -6.413874640000000 ]- # 12 (Te) - [ -2.911574060000000, 0.000000000000000, 0.000043660000000 ] - [ 0.000000000000000, -0.988189350000000, 0.000000000000000 ] - [ -0.000213770000000, 0.000000000000000, -6.413874640000000 ]- # 13 (Te) - [ -2.911711640000000, 0.000000000000000, 0.000314590000000 ] - [ 0.000000000000000, -0.988248490000000, 0.000000000000000 ] - [ 0.000334360000000, 0.000000000000000, -6.413417050000000 ]- # 14 (Te) - [ -2.911711640000000, 0.000000000000000, -0.000314590000000 ] - [ 0.000000000000000, -0.988248490000000, 0.000000000000000 ] - [ -0.000334360000000, 0.000000000000000, -6.413417050000000 ]- # 15 (Te) - [ -2.911711640000000, 0.000000000000000, 0.000314590000000 ] - [ 0.000000000000000, -0.988248490000000, 0.000000000000000 ] - [ 0.000334360000000, 0.000000000000000, -6.413417050000000 ]- # 16 (Te) - [ -2.911711640000000, 0.000000000000000, -0.000314590000000 ] - [ 0.000000000000000, -0.988248490000000, 0.000000000000000 ] - [ -0.000334360000000, 0.000000000000000, -6.413417050000000 ]- # 17 (Te) - [ 2.331690810000000, 0.000000000000000, -0.000169060000000 ] - [ 0.000000000000000, -0.856908680000000, 0.000000000000000 ] - [ -0.000013420000000, 0.000000000000000, 9.714609919999999 ]- # 18 (Te) - [ 2.331690810000000, 0.000000000000000, 0.000169060000000 ] - 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