# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a5f8a627-855a-4aa5-9678-3fc361f91f92/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 Cs2Li3GaO4 / Ibam (72) / materials id 555140](https://mdr.nims.go.jp/datasets/6890eb22-eb0f-482b-8882-64d66a0a522b) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.501209180000000, 4.974831370000000, 5.844646820000000 ] # a - [ 2.501209180000000, -4.974831370000000, 5.844646820000000 ] # b - [ 2.501209180000000, 4.974831370000000, -5.844646820000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.872261430000000, 0.238447830000000, 0.110709260000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.127738570000000, 0.761552170000000, 0.889290740000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.372261430000000, 0.261552170000000, 0.633813600000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.627738570000000, 0.738447830000000, 0.366186400000000 ] mass: 132.905452 - symbol: Li # 5 coordinates: [ 0.990401660000000, 0.750000000000000, 0.240401660000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.490401660000000, 0.250000000000000, 0.240401660000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.509598340000000, 0.750000000000000, 0.759598340000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.009598340000000, 0.250000000000000, 0.759598340000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Ga # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: O # 13 coordinates: [ 0.556322740000000, 0.940934770000000, 0.147896450000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.706961680000000, 0.559065230000000, 0.615387970000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.293038320000000, 0.440934770000000, 0.384612030000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.056322740000000, 0.908426290000000, 0.615387970000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.443677260000000, 0.059065230000000, 0.852103550000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.206961680000000, 0.591573710000000, 0.147896450000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.943677260000000, 0.091573710000000, 0.384612030000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.793038320000000, 0.408426290000000, 0.852103550000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.100505919258928, 0.085548368515448 ] # a* - [ 0.199903312365102, 0.000000000000000, 0.085548368515448 ] # b* - [ 0.199903312365102, 0.100505919258928, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.002418360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.949662740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.689293640000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.238447830000000, 0.872261430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.761552170000000, 0.127738570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.261552170000000, 0.372261430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.738447830000000, 0.627738570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.738447830000000, 0.372261430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.261552170000000, 0.627738570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.761552170000000, 0.872261430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.238447830000000, 0.127738570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.240401660000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.240401660000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.759598340000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.759598340000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.740401660000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.740401660000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.259598340000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 19 coordinates: [ 0.500000000000000, 0.259598340000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 14 - symbol: Ga # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - 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symbol: O # 40 coordinates: [ 0.233745760000000, 0.618357790000000, 0.174680530000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 10.004836720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.949662740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.689293640000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.119223915000000, 0.872261430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.619223915000000, 0.872261430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.380776085000000, 0.127738570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.880776085000000, 0.127738570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.130776085000000, 0.372261430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.630776085000000, 0.372261430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.369223915000000, 0.627738570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.869223915000000, 0.627738570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.369223915000000, 0.372261430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.869223915000000, 0.372261430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.130776085000000, 0.627738570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 12 coordinates: [ 0.630776085000000, 0.627738570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 13 coordinates: [ 0.380776085000000, 0.872261430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.880776085000000, 0.872261430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.119223915000000, 0.127738570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 7 - 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