# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e8c413b-32c8-438a-8d2a-6fb730e0e014/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 Li5LaO4 / P4_2/nmc (137) / materials id 780259](https://mdr.nims.go.jp/datasets/f27ce936-3654-4cc4-a1e4-02fa11a3bfb7) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.585432200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.585432200000000, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.389946410000000, 0.142218460000000, 0.076803060000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.100461000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.600461000000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.610053590000000, 0.857781540000000, 0.076803060000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.610053590000000, 0.142218460000000, 0.076803060000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.629677490000000, 0.370322510000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.629677490000000, 0.629677490000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.642218460000000, 0.889946410000000, 0.576803060000000 ] mass: 6.941000 - 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symbol: O # 80 coordinates: [ 0.238323320000000, 0.638910470000000, 0.209514570000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.073608258116367, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.073608258116367, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.209333053482952 ] # c*unit_cell: lattice: - [ 13.585432200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.585432200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.777076450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.241520570000000, 0.758479430000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.258479430000000, 0.741520570000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.241520570000000, 0.241520570000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.258479430000000, 0.258479430000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - 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symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.600461000000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.610053590000000, 0.857781540000000, 0.076803060000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.610053590000000, 0.142218460000000, 0.076803060000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.629677490000000, 0.370322510000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.629677490000000, 0.629677490000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.642218460000000, 0.889946410000000, 0.576803060000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.642218460000000, 0.110053590000000, 0.576803060000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.758479430000000, 0.241520570000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.741520570000000, 0.258479430000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.758479430000000, 0.758479430000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.741520570000000, 0.741520570000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.857781540000000, 0.389946410000000, 0.923196940000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.857781540000000, 0.610053590000000, 0.923196940000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.870322510000000, 0.870322510000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.870322510000000, 0.129677490000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.889946410000000, 0.357781540000000, 0.423196940000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.889946410000000, 0.642218460000000, 0.423196940000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 31 - 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symbol: O # 59 coordinates: [ 0.612160390000000, 0.500000000000000, 0.780115490000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.618459230000000, 0.000000000000000, 0.843376720000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.638910470000000, 0.238323320000000, 0.790485430000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.638910470000000, 0.761676680000000, 0.790485430000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.738323320000000, 0.861089530000000, 0.290485430000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.738323320000000, 0.138910470000000, 0.290485430000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.761676680000000, 0.361089530000000, 0.209514570000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.761676680000000, 0.638910470000000, 0.209514570000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.861089530000000, 0.738323320000000, 0.709514570000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.861089530000000, 0.261676680000000, 0.709514570000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.881540770000000, 0.500000000000000, 0.656623280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.887839610000000, 0.000000000000000, 0.719884510000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.887839610000000, 0.280115490000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.000000000000000, 0.112160390000000, 0.280115490000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.381540770000000, 0.156623280000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.000000000000000, 0.618459230000000, 0.156623280000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.112160390000000, 0.000000000000000, 0.719884510000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.118459230000000, 0.500000000000000, 0.656623280000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.138910470000000, 0.738323320000000, 0.709514570000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.138910470000000, 0.261676680000000, 0.709514570000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.238323320000000, 0.361089530000000, 0.209514570000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.238323320000000, 0.638910470000000, 0.209514570000000 ] mass: 15.999400 reduced_to: 80supercell: lattice: - [ 13.585432200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.585432200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.777076450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.241520570000000, 0.758479430000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.258479430000000, 0.741520570000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.241520570000000, 0.241520570000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - 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