# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01fa9e58-3ec7-4d76-bade-8dfd01e49e96/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 Rb2U2O7 / P2_1/c (14) / materials id 560458](https://mdr.nims.go.jp/datasets/bd921ff8-549b-4b72-bd99-7667034a7c5a) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.437383550000000, 0.000000000000000, -0.006515820000000 ] # a - [ 0.000000000000000, 7.985227020000000, 0.000000000000000 ] # b - 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symbol: O # 21 coordinates: [ 0.728550010000000, 0.877648430000000, 0.634448330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 14.874767100000000, 0.000000000000000, -0.013031640000000 ] # a - [ 0.000000000000000, 7.985227020000000, 0.000000000000000 ] # b - [ -4.362256860000000, 0.000000000000000, 13.164238279999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.245819715000000, 0.880282490000000, 0.114541815000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.745819715000000, 0.880282490000000, 0.114541815000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.245819715000000, 0.880282490000000, 0.614541815000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.745819715000000, 0.880282490000000, 0.614541815000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.245819715000000, 0.619717510000000, 0.364541815000000 ] mass: 85.467800 reduced_to: 5 - 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symbol: O # 60 coordinates: [ 0.629975700000000, 0.865652220000000, 0.905128865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.005267430000000, 0.138422080000000, 0.303550770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.505267430000000, 0.138422080000000, 0.303550770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.005267430000000, 0.138422080000000, 0.803550770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.505267430000000, 0.138422080000000, 0.803550770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.370024300000000, 0.134347780000000, 0.094871135000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.870024300000000, 0.134347780000000, 0.094871135000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.370024300000000, 0.134347780000000, 0.594871135000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.870024300000000, 0.134347780000000, 0.594871135000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.129975700000000, 0.634347780000000, 0.155128865000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.629975700000000, 0.634347780000000, 0.155128865000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.129975700000000, 0.634347780000000, 0.655128865000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.629975700000000, 0.634347780000000, 0.655128865000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.494732570000000, 0.638422080000000, 0.446449230000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.994732570000000, 0.638422080000000, 0.446449230000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.494732570000000, 0.638422080000000, 0.946449230000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.994732570000000, 0.638422080000000, 0.946449230000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.364275005000000, 0.877648430000000, 0.317224165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.864275005000000, 0.877648430000000, 0.317224165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.364275005000000, 0.877648430000000, 0.817224165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.864275005000000, 0.877648430000000, 0.817224165000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Rb) - [ 1.757444080000000, 0.057178920000000, 0.212434190000000 ] - [ 0.034174310000000, 1.162374270000000, 0.022821260000000 ] - [ 0.204036530000000, -0.005076190000000, 1.233349830000000 ]- # 2 (Rb) - [ 1.757444080000000, -0.057178920000000, 0.212434190000000 ] - [ -0.034174310000000, 1.162374270000000, -0.022821260000000 ] - [ 0.204036530000000, 0.005076190000000, 1.233349830000000 ]- # 3 (Rb) - [ 1.757444080000000, -0.057178920000000, 0.212434190000000 ] - [ -0.034174310000000, 1.162374270000000, -0.022821260000000 ] - [ 0.204036530000000, 0.005076190000000, 1.233349830000000 ]- # 4 (Rb) - [ 1.757444080000000, 0.057178920000000, 0.212434190000000 ] - [ 0.034174310000000, 1.162374270000000, 0.022821260000000 ] - [ 0.204036530000000, -0.005076190000000, 1.233349830000000 ]- # 5 (U) - [ 4.914769110000000, -0.153367080000000, -0.631088430000000 ] - [ -0.210122490000000, 5.839658730000000, 0.373066160000000 ] - [ -0.624243940000000, 0.623330380000000, 6.545836990000000 ]- # 6 (U) - [ 4.914769110000000, 0.153367080000000, -0.631088430000000 ] - [ 0.210122490000000, 5.839658730000000, -0.373066160000000 ] - [ -0.624243940000000, -0.623330380000000, 6.545836990000000 ]- # 7 (U) - [ 4.914769110000000, -0.153367080000000, -0.631088430000000 ] - [ -0.210122490000000, 5.839658730000000, 0.373066160000000 ] - [ -0.624243940000000, 0.623330380000000, 6.545836990000000 ]- # 8 (U) - [ 4.914769110000000, 0.153367080000000, -0.631088430000000 ] - [ 0.210122490000000, 5.839658730000000, -0.373066160000000 ] - [ -0.624243940000000, -0.623330380000000, 6.545836990000000 ]- # 9 (O) - [ -2.706502940000000, -0.025101150000000, -0.559163830000000 ] - [ -0.256170900000000, -0.891648070000000, -0.067553990000000 ] - [ -0.740880930000000, 0.029492290000000, -1.226546970000000 ]- # 10 (O) - 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