# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30d9d7e8-8736-4cc2-b457-eca15dc6407c/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 CsEr(TaBr3)6 / P-31c (163) / materials id 571010](https://mdr.nims.go.jp/datasets/de1ea364-5d1b-4b59-9c96-7eeaad6ff96e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.654297769999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.827148890000000, 8.360867130000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.989267920000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 132.905452 - symbol: Er # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 167.259000 - symbol: Ta # 5 coordinates: [ 0.038197680000000, 0.849726090000000, 0.934717390000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.961802320000000, 0.811528410000000, 0.434717390000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.849726090000000, 0.038197680000000, 0.434717390000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.811528410000000, 0.849726090000000, 0.565282610000000 ] mass: 180.947880 - symbol: Ta # 9 coordinates: [ 0.150273910000000, 0.961802320000000, 0.565282610000000 ] mass: 180.947880 - symbol: Ta # 10 coordinates: [ 0.188471590000000, 0.038197680000000, 0.065282610000000 ] mass: 180.947880 - symbol: Ta # 11 coordinates: [ 0.811528410000000, 0.961802320000000, 0.934717390000000 ] mass: 180.947880 - symbol: Ta # 12 coordinates: [ 0.038197680000000, 0.188471590000000, 0.565282610000000 ] mass: 180.947880 - symbol: Ta # 13 coordinates: [ 0.188471590000000, 0.150273910000000, 0.434717390000000 ] mass: 180.947880 - symbol: Ta # 14 coordinates: [ 0.150273910000000, 0.188471590000000, 0.934717390000000 ] mass: 180.947880 - symbol: Ta # 15 coordinates: [ 0.849726090000000, 0.811528410000000, 0.065282610000000 ] mass: 180.947880 - symbol: Ta # 16 coordinates: [ 0.961802320000000, 0.150273910000000, 0.065282610000000 ] mass: 180.947880 - symbol: Br # 17 coordinates: [ 0.636059240000000, 0.084189060000000, 0.338625850000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.858863790000000, 0.578314900000000, 0.999409150000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.046212250000000, 0.235027290000000, 0.338002540000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.858863790000000, 0.280548890000000, 0.500590850000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.421685100000000, 0.280548890000000, 0.999409150000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.636059240000000, 0.551870190000000, 0.161374150000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.915810940000000, 0.551870190000000, 0.338625850000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.578314900000000, 0.858863790000000, 0.499409150000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.719451110000000, 0.141136210000000, 0.999409150000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.141136210000000, 0.719451110000000, 0.499409150000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.046212250000000, 0.811184960000000, 0.161997460000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.953787750000000, 0.764972710000000, 0.661997460000000 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.235027290000000, 0.046212250000000, 0.838002540000000 ] mass: 79.904000 - 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symbol: Er # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.038197680000000, 0.849726090000000, 0.934717390000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.961802320000000, 0.811528410000000, 0.434717390000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.849726090000000, 0.038197680000000, 0.434717390000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.811528410000000, 0.849726090000000, 0.565282610000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.150273910000000, 0.961802320000000, 0.565282610000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.188471590000000, 0.038197680000000, 0.065282610000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.811528410000000, 0.961802320000000, 0.934717390000000 ] mass: 180.947880 reduced_to: 11 - 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symbol: Br # 48 coordinates: [ 0.953787750000000, 0.188815040000000, 0.838002540000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.448129810000000, 0.084189060000000, 0.161374150000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.764972710000000, 0.811184960000000, 0.338002540000000 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.551870190000000, 0.915810940000000, 0.838625850000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.719451110000000, 0.578314900000000, 0.500590850000000 ] mass: 79.904000 reduced_to: 52supercell: lattice: - [ 9.654297769999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.827148890000000, 8.360867130000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.989267920000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.038197680000000, 0.849726090000000, 0.934717390000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.961802320000000, 0.811528410000000, 0.434717390000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.849726090000000, 0.038197680000000, 0.434717390000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.811528410000000, 0.849726090000000, 0.565282610000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.150273910000000, 0.961802320000000, 0.565282610000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.188471590000000, 0.038197680000000, 0.065282610000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.811528410000000, 0.961802320000000, 0.934717390000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.038197680000000, 0.188471590000000, 0.565282610000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.188471590000000, 0.150273910000000, 0.434717390000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.150273910000000, 0.188471590000000, 0.934717390000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.849726090000000, 0.811528410000000, 0.065282610000000 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.961802320000000, 0.150273910000000, 0.065282610000000 ] mass: 180.947880 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.636059240000000, 0.084189060000000, 0.338625850000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.858863790000000, 0.578314900000000, 0.999409150000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.046212250000000, 0.235027290000000, 0.338002540000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.858863790000000, 0.280548890000000, 0.500590850000000 ] mass: 79.904000 reduced_to: 20 - 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