# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c61549fd-6be0-484e-93ac-10ee8ee4df97/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 Li6ZrBeF12 / I4_1/amd (141) / materials id 559708](https://mdr.nims.go.jp/datasets/a4893f58-9bba-4503-a105-b6308d7d2471) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.273727600000000, 3.273727600000000, 9.211338630000000 ] # a - [ 3.273727600000000, -3.273727600000000, 9.211338630000000 ] # b - [ 3.273727600000000, 3.273727600000000, -9.211338630000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.977997560000000, 0.477997560000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.375000000000000, 0.888850900000000, 0.013850900000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.522002440000000, 0.022002440000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.875000000000000, 0.361149100000000, 0.986149100000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.111149100000000, 0.625000000000000, 0.986149100000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.875000000000000, 0.888850900000000, 0.513850900000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.111149100000000, 0.125000000000000, 0.486149100000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.638850900000000, 0.125000000000000, 0.013850900000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.375000000000000, 0.361149100000000, 0.486149100000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.638850900000000, 0.625000000000000, 0.513850900000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.227997560000000, 0.227997560000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.772002440000000, 0.772002440000000, 0.000000000000000 ] mass: 6.941000 - symbol: Zr # 13 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: Zr # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Be # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 - symbol: Be # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 9.012182 - symbol: F # 17 coordinates: [ 0.949217810000000, 0.142371850000000, 0.193154040000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.857628150000000, 0.050782190000000, 0.806845960000000 ] mass: 18.998403 - 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symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.977997560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.763850900000000, 0.250000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.022002440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.236149100000000, 0.750000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.736149100000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.763850900000000, 0.750000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.236149100000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.250000000000000, 0.763850900000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.236149100000000, 0.250000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - 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symbol: F # 76 coordinates: [ 0.500000000000000, 0.229448330000000, 0.334417140000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 77 coordinates: [ 0.500000000000000, 0.214062450000000, 0.047788920000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 78 coordinates: [ 0.500000000000000, 0.785937550000000, 0.047788920000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 79 coordinates: [ 0.500000000000000, 0.714062450000000, 0.202211080000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 80 coordinates: [ 0.500000000000000, 0.285937550000000, 0.202211080000000 ] mass: 18.998403 reduced_to: 56supercell: lattice: - [ 6.547455200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.547455200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.422677260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.477997560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.263850900000000, 0.750000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.522002440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.736149100000000, 0.250000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.750000000000000, 0.236149100000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.263850900000000, 0.250000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.750000000000000, 0.736149100000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.263850900000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.736149100000000, 0.750000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.250000000000000, 0.263850900000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.727997560000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772002440000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.977997560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.763850900000000, 0.250000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.022002440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.236149100000000, 0.750000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.736149100000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.763850900000000, 0.750000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.236149100000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.250000000000000, 0.763850900000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 8 - 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