# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/41b9adbe-2460-4f27-810a-58d4c448a622/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 Cs3YO3 / P2_1/c (14) / materials id 770815](https://mdr.nims.go.jp/datasets/b4018536-e7c5-47e9-98b2-eac39d958345) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.021765800000001, 0.000000000000000, 0.033364550000000 ] # a - [ 0.000000000000000, 7.503859170000000, 0.000000000000000 ] # b - [ -1.070509410000000, 0.000000000000000, 12.084272520000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.150520470000000, 0.654682550000000, 0.075698360000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.559797590000000, 0.373379660000000, 0.159705250000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.116291470000000, 0.177381480000000, 0.190391550000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.883708530000000, 0.677381480000000, 0.309608450000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.440202410000000, 0.873379660000000, 0.340294750000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.849479530000000, 0.154682550000000, 0.424301640000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.150520470000000, 0.845317450000000, 0.575698360000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.559797590000000, 0.126620340000000, 0.659705250000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.116291470000000, 0.322618520000000, 0.690391550000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.883708530000000, 0.822618520000000, 0.809608450000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.440202410000000, 0.626620340000000, 0.840294750000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.849479530000000, 0.345317450000000, 0.924301640000000 ] mass: 132.905452 - symbol: Y # 13 coordinates: [ 0.654645620000000, 0.907330540000000, 0.071987880000000 ] mass: 88.905850 - symbol: Y # 14 coordinates: [ 0.345354380000000, 0.407330540000000, 0.428012120000000 ] mass: 88.905850 - symbol: Y # 15 coordinates: [ 0.654645620000000, 0.592669460000000, 0.571987880000000 ] mass: 88.905850 - symbol: Y # 16 coordinates: [ 0.345354380000000, 0.092669460000000, 0.928012120000000 ] mass: 88.905850 - symbol: O # 17 coordinates: [ 0.746011370000000, 0.645676770000000, 0.056027450000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.386183630000000, 0.949242010000000, 0.084543120000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.789984060000000, 0.043525550000000, 0.201124270000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.210015940000000, 0.543525550000000, 0.298875730000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.613816370000000, 0.449242010000000, 0.415456880000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.253988630000000, 0.145676770000000, 0.443972550000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.746011370000000, 0.854323230000000, 0.556027450000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.386183630000000, 0.550757990000000, 0.584543120000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.789984060000000, 0.456474450000000, 0.701124270000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.210015940000000, 0.956474450000000, 0.798875730000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.613816370000000, 0.050757990000000, 0.915456880000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.253988630000000, 0.354323230000000, 0.943972550000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.124614917081731, 0.000000000000000, 0.011039261249825 ] # a* - [ 0.000000000000000, 0.133264761150895, 0.000000000000000 ] # b* - [ -0.000344060482320, 0.000000000000000, 0.082721709425340 ] # c*unit_cell: lattice: - [ 8.021765800000001, 0.000000000000000, 0.033364550000000 ] # a - [ 0.000000000000000, 7.503859170000000, 0.000000000000000 ] # b - [ -1.070509410000000, 0.000000000000000, 12.084272520000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.150520470000000, 0.654682550000000, 0.075698360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.559797590000000, 0.373379660000000, 0.159705250000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.116291470000000, 0.177381480000000, 0.190391550000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.883708530000000, 0.677381480000000, 0.309608450000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.440202410000000, 0.873379660000000, 0.340294750000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.849479530000000, 0.154682550000000, 0.424301640000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.150520470000000, 0.845317450000000, 0.575698360000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.559797590000000, 0.126620340000000, 0.659705250000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.116291470000000, 0.322618520000000, 0.690391550000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.883708530000000, 0.822618520000000, 0.809608450000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.440202410000000, 0.626620340000000, 0.840294750000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.849479530000000, 0.345317450000000, 0.924301640000000 ] mass: 132.905452 reduced_to: 12 - symbol: Y # 13 coordinates: [ 0.654645620000000, 0.907330540000000, 0.071987880000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.345354380000000, 0.407330540000000, 0.428012120000000 ] mass: 88.905850 reduced_to: 14 - symbol: Y # 15 coordinates: [ 0.654645620000000, 0.592669460000000, 0.571987880000000 ] mass: 88.905850 reduced_to: 15 - symbol: Y # 16 coordinates: [ 0.345354380000000, 0.092669460000000, 0.928012120000000 ] mass: 88.905850 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.746011370000000, 0.645676770000000, 0.056027450000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.386183630000000, 0.949242010000000, 0.084543120000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.789984060000000, 0.043525550000000, 0.201124270000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.210015940000000, 0.543525550000000, 0.298875730000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.613816370000000, 0.449242010000000, 0.415456880000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.253988630000000, 0.145676770000000, 0.443972550000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.746011370000000, 0.854323230000000, 0.556027450000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.386183630000000, 0.550757990000000, 0.584543120000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.789984060000000, 0.456474450000000, 0.701124270000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.210015940000000, 0.956474450000000, 0.798875730000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.613816370000000, 0.050757990000000, 0.915456880000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.253988630000000, 0.354323230000000, 0.943972550000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 16.043531600000001, 0.000000000000000, 0.066729100000000 ] # a - [ 0.000000000000000, 15.007718340000000, 0.000000000000000 ] # b - [ -1.070509410000000, 0.000000000000000, 12.084272520000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.075260235000000, 0.327341275000000, 0.075698360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.575260235000000, 0.327341275000000, 0.075698360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.075260235000000, 0.827341275000000, 0.075698360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.575260235000000, 0.827341275000000, 0.075698360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.279898795000000, 0.186689830000000, 0.159705250000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.779898795000000, 0.186689830000000, 0.159705250000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.279898795000000, 0.686689830000000, 0.159705250000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.779898795000000, 0.686689830000000, 0.159705250000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.058145735000000, 0.088690740000000, 0.190391550000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.558145735000000, 0.088690740000000, 0.190391550000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.058145735000000, 0.588690740000000, 0.190391550000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.558145735000000, 0.588690740000000, 0.190391550000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.441854265000000, 0.338690740000000, 0.309608450000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.941854265000000, 0.338690740000000, 0.309608450000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.441854265000000, 0.838690740000000, 0.309608450000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.941854265000000, 0.838690740000000, 0.309608450000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.220101205000000, 0.436689830000000, 0.340294750000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.720101205000000, 0.436689830000000, 0.340294750000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.220101205000000, 0.936689830000000, 0.340294750000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.720101205000000, 0.936689830000000, 0.340294750000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.424739765000000, 0.077341275000000, 0.424301640000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.924739765000000, 0.077341275000000, 0.424301640000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.424739765000000, 0.577341275000000, 0.424301640000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.924739765000000, 0.577341275000000, 0.424301640000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.075260235000000, 0.422658725000000, 0.575698360000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.575260235000000, 0.422658725000000, 0.575698360000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.075260235000000, 0.922658725000000, 0.575698360000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.575260235000000, 0.922658725000000, 0.575698360000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.279898795000000, 0.063310170000000, 0.659705250000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.779898795000000, 0.063310170000000, 0.659705250000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.279898795000000, 0.563310170000000, 0.659705250000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.779898795000000, 0.563310170000000, 0.659705250000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.058145735000000, 0.161309260000000, 0.690391550000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.558145735000000, 0.161309260000000, 0.690391550000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.058145735000000, 0.661309260000000, 0.690391550000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.558145735000000, 0.661309260000000, 0.690391550000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.441854265000000, 0.411309260000000, 0.809608450000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.941854265000000, 0.411309260000000, 0.809608450000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.441854265000000, 0.911309260000000, 0.809608450000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.941854265000000, 0.911309260000000, 0.809608450000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 41 coordinates: [ 0.220101205000000, 0.313310170000000, 0.840294750000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.720101205000000, 0.313310170000000, 0.840294750000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.220101205000000, 0.813310170000000, 0.840294750000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.720101205000000, 0.813310170000000, 0.840294750000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 45 coordinates: [ 0.424739765000000, 0.172658725000000, 0.924301640000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.924739765000000, 0.172658725000000, 0.924301640000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 47 coordinates: [ 0.424739765000000, 0.672658725000000, 0.924301640000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 48 coordinates: [ 0.924739765000000, 0.672658725000000, 0.924301640000000 ] mass: 132.905452 reduced_to: 45 - symbol: Y # 49 coordinates: [ 0.327322810000000, 0.453665270000000, 0.071987880000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 50 coordinates: [ 0.827322810000000, 0.453665270000000, 0.071987880000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 51 coordinates: [ 0.327322810000000, 0.953665270000000, 0.071987880000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 52 coordinates: [ 0.827322810000000, 0.953665270000000, 0.071987880000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 53 coordinates: [ 0.172677190000000, 0.203665270000000, 0.428012120000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 54 coordinates: [ 0.672677190000000, 0.203665270000000, 0.428012120000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 55 coordinates: [ 0.172677190000000, 0.703665270000000, 0.428012120000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 56 coordinates: [ 0.672677190000000, 0.703665270000000, 0.428012120000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 57 coordinates: [ 0.327322810000000, 0.296334730000000, 0.571987880000000 ] mass: 88.905850 reduced_to: 57 - 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