# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de7b02e2-efa4-4ae6-8cd3-25a8b5551d03/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 Li16Nb2N8O / R-3 (148) / materials id 6031](https://mdr.nims.go.jp/datasets/6f0987a8-f329-4be8-8406-e7e6fe9f9447) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.968380306666670, 1.713795169999998, 8.411351976666658 ] # a - [ -2.968380303333330, 1.713795169999998, 8.411351976666658 ] # b - [ -0.000000003333330, -3.427590340000001, 8.411351976666658 ] # c points: - symbol: Li # 1 coordinates: [ 0.582841390000000, 0.582841400000001, 0.582841390000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.417158610000000, 0.417158620000000, 0.417158610000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.922242770000000, 0.922242760000001, 0.922242770000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.077757240000000, 0.077757240000000, 0.077757240000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.669069100000000, 0.316218320000001, 0.943360330000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.316218320000000, 0.943360330000001, 0.669069100000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.943360330000000, 0.669069100000001, 0.316218320000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.330930910000000, 0.683781680000000, 0.056639680000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.683781680000000, 0.056639680000000, 0.330930910000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.056639680000000, 0.330930910000000, 0.683781680000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.827290110000000, 0.168337050000001, 0.578863240000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.421136750000000, 0.172709880000000, 0.831662960000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.831662960000000, 0.421136750000000, 0.172709880000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.172709880000000, 0.831662960000000, 0.421136750000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.578863240000000, 0.827290120000000, 0.168337040000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.168337040000000, 0.578863250000000, 0.827290110000000 ] mass: 6.941000 - symbol: N # 17 coordinates: [ 0.327247310000000, 0.327247310000001, 0.327247310000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.672752700000000, 0.672752690000000, 0.672752700000000 ] mass: 14.006700 - 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[ -0.168442028522353, 0.097250050568997, 0.039628984051317 ] # b* - [ -0.000000000000000, -0.194500100810375, 0.039628984051317 ] # c*unit_cell: lattice: - [ 5.936760610000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.968380300000000, 5.141385510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.234055930000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249508060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083825280000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.255576100000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.077757240000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.359519850000000, 0.366188920000000, 0.309549250000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.006669070000000, 0.640480150000000, 0.309549250000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.633811080000000, 0.993330930000000, 0.309549250000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.307146820000000, 0.967144410000000, 0.023784090000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.659997590000000, 0.692853180000000, 0.023784090000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.032855590000000, 0.340002410000000, 0.023784090000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.635793310000000, 0.612633560000000, 0.191496800000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.279300220000000, 0.310173570000000, 0.141836530000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.689826430000000, 0.969126650000000, 0.141836530000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.030873350000000, 0.720699780000000, 0.141836530000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.387366440000000, 0.023159760000000, 0.191496800000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.976840240000000, 0.364206690000000, 0.191496800000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.582841390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.417158610000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.588909430000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.411090570000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 21 coordinates: [ 0.026186510000000, 0.699522250000000, 0.642882580000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.673335740000000, 0.973813490000000, 0.642882580000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 23 coordinates: [ 0.300477750000000, 0.326664260000000, 0.642882580000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.973813490000000, 0.300477750000000, 0.357117420000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 25 coordinates: [ 0.326664260000000, 0.026186510000000, 0.357117420000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.699522250000000, 0.673335740000000, 0.357117420000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 27 coordinates: [ 0.302459980000000, 0.945966890000000, 0.524830140000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 28 coordinates: [ 0.945966890000000, 0.643506910000000, 0.475169860000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 29 coordinates: [ 0.356493090000000, 0.302459980000000, 0.475169860000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.697540020000000, 0.054033110000000, 0.475169860000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 31 coordinates: [ 0.054033110000000, 0.356493090000000, 0.524830140000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 32 coordinates: [ 0.643506910000000, 0.697540020000000, 0.524830140000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916174720000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750491940000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.922242760000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.744423900000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 37 coordinates: [ 0.692853180000000, 0.032855590000000, 0.976215910000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 38 coordinates: [ 0.340002410000000, 0.307146820000000, 0.976215910000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 39 coordinates: [ 0.967144410000000, 0.659997590000000, 0.976215910000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 40 coordinates: [ 0.640480150000000, 0.633811080000000, 0.690450750000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 41 coordinates: [ 0.993330930000000, 0.359519850000000, 0.690450750000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.366188920000000, 0.006669070000000, 0.690450750000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 43 coordinates: [ 0.969126650000000, 0.279300220000000, 0.858163470000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 44 coordinates: [ 0.612633560000000, 0.976840240000000, 0.808503200000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 45 coordinates: [ 0.023159760000000, 0.635793310000000, 0.808503200000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.364206690000000, 0.387366440000000, 0.808503200000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 47 coordinates: [ 0.720699780000000, 0.689826430000000, 0.858163470000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 48 coordinates: [ 0.310173570000000, 0.030873350000000, 0.858163470000000 ] mass: 6.941000 reduced_to: 16 - symbol: N # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.327247310000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006086030000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.000787660000000, 0.686731400000000, 0.224470660000000 ] mass: 14.006700 reduced_to: 51 - 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symbol: Nb # 79 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417203010000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 80 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916130330000000 ] mass: 92.906380 reduced_to: 76 - symbol: Nb # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750536340000000 ] mass: 92.906380 reduced_to: 77supercell: lattice: - [ 5.936760610000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.968380300000000, 5.141385510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.234055930000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249508060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083825280000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.255576100000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.077757240000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.359519850000000, 0.366188920000000, 0.309549250000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.006669070000000, 0.640480150000000, 0.309549250000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.633811080000000, 0.993330930000000, 0.309549250000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.307146820000000, 0.967144410000000, 0.023784090000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.659997590000000, 0.692853180000000, 0.023784090000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.032855590000000, 0.340002410000000, 0.023784090000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.635793310000000, 0.612633560000000, 0.191496800000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.279300220000000, 0.310173570000000, 0.141836530000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.689826430000000, 0.969126650000000, 0.141836530000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.030873350000000, 0.720699780000000, 0.141836530000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.387366440000000, 0.023159760000000, 0.191496800000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.976840240000000, 0.364206690000000, 0.191496800000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.582841390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.417158610000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.588909430000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.411090570000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 21 coordinates: [ 0.026186510000000, 0.699522250000000, 0.642882580000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.673335740000000, 0.973813490000000, 0.642882580000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 23 coordinates: [ 0.300477750000000, 0.326664260000000, 0.642882580000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.973813490000000, 0.300477750000000, 0.357117420000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 25 coordinates: [ 0.326664260000000, 0.026186510000000, 0.357117420000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.699522250000000, 0.673335740000000, 0.357117420000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 27 coordinates: [ 0.302459980000000, 0.945966890000000, 0.524830140000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 28 coordinates: [ 0.945966890000000, 0.643506910000000, 0.475169860000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 29 coordinates: [ 0.356493090000000, 0.302459980000000, 0.475169860000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.697540020000000, 0.054033110000000, 0.475169860000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 31 coordinates: [ 0.054033110000000, 0.356493090000000, 0.524830140000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 32 coordinates: [ 0.643506910000000, 0.697540020000000, 0.524830140000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916174720000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750491940000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.922242760000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.744423900000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 37 coordinates: [ 0.692853180000000, 0.032855590000000, 0.976215910000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 38 coordinates: [ 0.340002410000000, 0.307146820000000, 0.976215910000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 39 coordinates: [ 0.967144410000000, 0.659997590000000, 0.976215910000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 40 coordinates: [ 0.640480150000000, 0.633811080000000, 0.690450750000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 41 coordinates: [ 0.993330930000000, 0.359519850000000, 0.690450750000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.366188920000000, 0.006669070000000, 0.690450750000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 43 coordinates: [ 0.969126650000000, 0.279300220000000, 0.858163470000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 44 coordinates: [ 0.612633560000000, 0.976840240000000, 0.808503200000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 45 coordinates: [ 0.023159760000000, 0.635793310000000, 0.808503200000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.364206690000000, 0.387366440000000, 0.808503200000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 47 coordinates: [ 0.720699780000000, 0.689826430000000, 0.858163470000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 48 coordinates: [ 0.310173570000000, 0.030873350000000, 0.858163470000000 ] mass: 6.941000 reduced_to: 16 - symbol: N # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.327247310000000 ] mass: 14.006700 reduced_to: 49 - 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