# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7fda2bc2-6f7f-4c8c-85bf-dbd5ea6b0050/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 BeAl2O4 / Pnma (62) / materials id 3081](https://mdr.nims.go.jp/datasets/d7a6d29e-cbc7-4449-b13e-40d029bb5679) ## 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, 2 ]primitive_cell: lattice: - [ 9.423353260000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.487201940000000, 0.000000000000000 ] # b - 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symbol: Al # 103 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 104 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 105 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 106 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 107 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 110 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 111 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 109born_effective_charge:- # 1 (Be) - [ 1.594242200000000, 0.000000000000000, 0.004428280000000 ] - [ 0.000000000000000, 1.684359160000000, 0.000000000000000 ] - [ 0.008371350000000, 0.000000000000000, 1.952179450000000 ]- # 2 (Be) - [ 1.594242200000000, 0.000000000000000, 0.004428280000000 ] - [ 0.000000000000000, 1.684359160000000, 0.000000000000000 ] - [ 0.008371350000000, 0.000000000000000, 1.952179450000000 ]- # 3 (Be) - [ 1.594242200000000, 0.000000000000000, -0.004428280000000 ] - [ 0.000000000000000, 1.684359160000000, 0.000000000000000 ] - [ -0.008371350000000, 0.000000000000000, 1.952179450000000 ]- # 4 (Be) - [ 1.594242200000000, 0.000000000000000, -0.004428280000000 ] - [ 0.000000000000000, 1.684359160000000, 0.000000000000000 ] - [ -0.008371350000000, 0.000000000000000, 1.952179450000000 ]- # 5 (O) - [ -1.844388470000000, 0.119712460000000, -0.077027240000000 ] - [ 0.112535850000000, -2.047912210000000, 0.161637010000000 ] - [ -0.072931420000000, 0.182549770000000, -1.803021180000000 ]- # 6 (O) - [ -1.844388470000000, 0.119712460000000, 0.077027240000000 ] - [ 0.112535850000000, -2.047912210000000, -0.161637010000000 ] - [ 0.072931420000000, -0.182549770000000, -1.803021180000000 ]- # 7 (O) - [ -1.844388470000000, -0.119712460000000, -0.077027240000000 ] - [ -0.112535850000000, -2.047912210000000, -0.161637010000000 ] - [ -0.072931420000000, -0.182549770000000, -1.803021180000000 ]- # 8 (O) - [ -1.844388470000000, -0.119712460000000, 0.077027240000000 ] - [ -0.112535850000000, -2.047912210000000, 0.161637010000000 ] - [ 0.072931420000000, 0.182549770000000, -1.803021180000000 ]- # 9 (O) - [ -1.844388470000000, -0.119712460000000, 0.077027240000000 ] - [ -0.112535850000000, -2.047912210000000, 0.161637010000000 ] - [ 0.072931420000000, 0.182549770000000, -1.803021180000000 ]- # 10 (O) - [ -1.844388470000000, 0.119712460000000, -0.077027240000000 ] - [ 0.112535850000000, -2.047912210000000, 0.161637010000000 ] - [ -0.072931420000000, 0.182549770000000, -1.803021180000000 ]- # 11 (O) - [ -1.844388470000000, -0.119712460000000, -0.077027240000000 ] - [ -0.112535850000000, -2.047912210000000, -0.161637010000000 ] - [ -0.072931420000000, -0.182549770000000, -1.803021180000000 ]- # 12 (O) - [ -1.844388470000000, 0.119712460000000, 0.077027240000000 ] - [ 0.112535850000000, -2.047912210000000, -0.161637010000000 ] - [ 0.072931420000000, -0.182549770000000, -1.803021180000000 ]- # 13 (O) - [ -1.768873500000000, 0.000000000000000, 0.004546740000000 ] - [ 0.000000000000000, -1.768062730000000, 0.000000000000000 ] - [ -0.007894310000000, 0.000000000000000, -2.168139980000000 ]- # 14 (O) - [ -1.768873500000000, 0.000000000000000, -0.004546740000000 ] - [ 0.000000000000000, -1.768062730000000, 0.000000000000000 ] - [ 0.007894310000000, 0.000000000000000, -2.168139980000000 ]- # 15 (O) - [ -1.768873500000000, 0.000000000000000, 0.004546740000000 ] - [ 0.000000000000000, -1.768062730000000, 0.000000000000000 ] - [ -0.007894310000000, 0.000000000000000, -2.168139980000000 ]- # 16 (O) - [ -1.768873500000000, 0.000000000000000, -0.004546740000000 ] - [ 0.000000000000000, -1.768062730000000, 0.000000000000000 ] - [ 0.007894310000000, 0.000000000000000, -2.168139980000000 ]- # 17 (O) - [ -2.076365190000000, 0.000000000000000, 0.199119290000000 ] - [ 0.000000000000000, -1.782148580000000, 0.000000000000000 ] - [ 0.191305670000000, 0.000000000000000, -1.848815300000000 ]- # 18 (O) - [ -2.076365190000000, 0.000000000000000, -0.199119290000000 ] - [ 0.000000000000000, -1.782148580000000, 0.000000000000000 ] - [ -0.191305670000000, 0.000000000000000, -1.848815300000000 ]- # 19 (O) - [ -2.076365190000000, 0.000000000000000, 0.199119290000000 ] - [ 0.000000000000000, -1.782148580000000, 0.000000000000000 ] - [ 0.191305670000000, 0.000000000000000, -1.848815300000000 ]- # 20 (O) - [ -2.076365190000000, 0.000000000000000, -0.199119290000000 ] - [ 0.000000000000000, -1.782148580000000, 0.000000000000000 ] - [ -0.191305670000000, 0.000000000000000, -1.848815300000000 ]- # 21 (Al) - [ 3.197713250000000, 0.000000000000000, -0.089544100000000 ] - [ 0.000000000000000, 3.019208220000000, 0.000000000000000 ] - [ -0.084685850000000, 0.000000000000000, 2.888200820000000 ]- # 22 (Al) - [ 3.197713250000000, 0.000000000000000, 0.089544100000000 ] - [ 0.000000000000000, 3.019208220000000, 0.000000000000000 ] - [ 0.084685850000000, 0.000000000000000, 2.888200820000000 ]- # 23 (Al) - [ 3.197713250000000, 0.000000000000000, -0.089544100000000 ] - [ 0.000000000000000, 3.019208220000000, 0.000000000000000 ] - [ -0.084685850000000, 0.000000000000000, 2.888200820000000 ]- # 24 (Al) - [ 3.197713250000000, 0.000000000000000, 0.089544100000000 ] - [ 0.000000000000000, 3.019208220000000, 0.000000000000000 ] - [ 0.084685850000000, 0.000000000000000, 2.888200820000000 ]- # 25 (Al) - [ 2.742060190000000, 0.160583020000000, 0.085052080000000 ] - [ 0.162787580000000, 2.942468350000000, 0.144432740000000 ] - 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