# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb080bee-d7e3-4785-9abf-c91beb884d3f/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 Li2BeSiO4 / C222_1 (20) / materials id 554159](https://mdr.nims.go.jp/datasets/09cc890a-14da-4b73-a87d-6e798944fc93) ## 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: "C222_1" number: 20 Hall_symbol: "C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.283367530000000, 0.654986370000000, 0.467686590000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.345013630000000, 0.716632470000000, 0.032313410000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.845707060000000, 0.779467180000000, 0.219242970000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.154292940000000, 0.220532820000000, 0.719242970000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.220532820000000, 0.154292940000000, 0.280757030000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.716632470000000, 0.345013630000000, 0.967686590000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.779467180000000, 0.845707060000000, 0.780757030000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.654986370000000, 0.283367530000000, 0.532313410000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.145978616331145, -0.144659410852474, 0.000000000000000 ] # a* - [ 0.145978616331145, 0.144659410852474, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.163675259067819 ] # c*unit_cell: lattice: - [ 6.850318390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.912789110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.109658880000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.317302630000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.303361710000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.682697370000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.696638290000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.817302630000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.803361710000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - 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symbol: Li # 9 coordinates: [ 0.341348685000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.841348685000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.341348685000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.841348685000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.696638290000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.696638290000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.696638290000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.696638290000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.408651315000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - 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