# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16c707c0-051b-4c72-89a1-50a607317c86/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 LiPrO2 / P2_1/c (14) / materials id 10620](https://mdr.nims.go.jp/datasets/950b700b-34ef-4a4b-8ad4-19f161296b11) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.779540540000000, 0.000000000000000, -0.014882910000000 ] # a - [ 0.000000000000000, 6.102325870000000, 0.000000000000000 ] # b - [ -1.259935330000000, 0.000000000000000, 5.617948820000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.160694570000000, 0.639881560000000, 0.677270650000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.839305430000000, 0.360118440000000, 0.322729350000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.160694570000000, 0.860118440000000, 0.177270650000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.839305430000000, 0.139881560000000, 0.822729350000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.589015850000000, 0.261049100000000, 0.517068970000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.589015850000000, 0.238950900000000, 0.017068970000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.410984150000000, 0.761049100000000, 0.982931030000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.410984150000000, 0.738950900000000, 0.482931030000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.071451290000000, 0.131463850000000, 0.292968790000000 ] mass: 15.999400 - 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[ 5.779540540000000, 0.000000000000000, -0.014882910000000 ] # a - [ 0.000000000000000, 6.102325870000000, 0.000000000000000 ] # b - [ -1.259935330000000, 0.000000000000000, 5.617948820000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.160694570000000, 0.639881560000000, 0.677270650000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.839305430000000, 0.360118440000000, 0.322729350000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.160694570000000, 0.860118440000000, 0.177270650000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.839305430000000, 0.139881560000000, 0.822729350000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.589015850000000, 0.261049100000000, 0.517068970000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.589015850000000, 0.238950900000000, 0.017068970000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.410984150000000, 0.761049100000000, 0.982931030000000 ] mass: 15.999400 reduced_to: 7 - 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[ 11.559081080000000, 0.000000000000000, -0.029765820000000 ] # a - [ 0.000000000000000, 12.204651739999999, 0.000000000000000 ] # b - [ -2.519870660000000, 0.000000000000000, 11.235897639999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.080347285000000, 0.319940780000000, 0.338635325000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.580347285000000, 0.319940780000000, 0.338635325000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.080347285000000, 0.819940780000000, 0.338635325000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.580347285000000, 0.819940780000000, 0.338635325000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.080347285000000, 0.319940780000000, 0.838635325000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.580347285000000, 0.319940780000000, 0.838635325000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.080347285000000, 0.819940780000000, 0.838635325000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.580347285000000, 0.819940780000000, 0.838635325000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.419652715000000, 0.180059220000000, 0.161364675000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.919652715000000, 0.180059220000000, 0.161364675000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.419652715000000, 0.680059220000000, 0.161364675000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.919652715000000, 0.680059220000000, 0.161364675000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.419652715000000, 0.180059220000000, 0.661364675000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.919652715000000, 0.180059220000000, 0.661364675000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.419652715000000, 0.680059220000000, 0.661364675000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.919652715000000, 0.680059220000000, 0.661364675000000 ] mass: 6.941000 reduced_to: 9 - 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symbol: Pr # 98 coordinates: [ 0.649683635000000, 0.215328355000000, 0.098375000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 99 coordinates: [ 0.149683635000000, 0.715328355000000, 0.098375000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 100 coordinates: [ 0.649683635000000, 0.715328355000000, 0.098375000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 101 coordinates: [ 0.149683635000000, 0.215328355000000, 0.598375000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 102 coordinates: [ 0.649683635000000, 0.215328355000000, 0.598375000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 103 coordinates: [ 0.149683635000000, 0.715328355000000, 0.598375000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 104 coordinates: [ 0.649683635000000, 0.715328355000000, 0.598375000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 105 coordinates: [ 0.350316365000000, 0.465328355000000, 0.151625000000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 106 coordinates: [ 0.850316365000000, 0.465328355000000, 0.151625000000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 107 coordinates: [ 0.350316365000000, 0.965328355000000, 0.151625000000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 108 coordinates: [ 0.850316365000000, 0.965328355000000, 0.151625000000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 109 coordinates: [ 0.350316365000000, 0.465328355000000, 0.651625000000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 110 coordinates: [ 0.850316365000000, 0.465328355000000, 0.651625000000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 111 coordinates: [ 0.350316365000000, 0.965328355000000, 0.651625000000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 112 coordinates: [ 0.850316365000000, 0.965328355000000, 0.651625000000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 113 coordinates: [ 0.350316365000000, 0.284671645000000, 0.401625000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 114 coordinates: [ 0.850316365000000, 0.284671645000000, 0.401625000000000 ] mass: 140.907650 reduced_to: 113 - 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symbol: Pr # 123 coordinates: [ 0.149683635000000, 0.534671645000000, 0.348375000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 124 coordinates: [ 0.649683635000000, 0.534671645000000, 0.348375000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 125 coordinates: [ 0.149683635000000, 0.034671645000000, 0.848375000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 126 coordinates: [ 0.649683635000000, 0.034671645000000, 0.848375000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 127 coordinates: [ 0.149683635000000, 0.534671645000000, 0.848375000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 128 coordinates: [ 0.649683635000000, 0.534671645000000, 0.848375000000000 ] mass: 140.907650 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.026790100000000, 0.027089240000000, 0.049943110000000 ] - [ 0.067120340000000, 0.935920070000000, -0.023130390000000 ] - [ 0.042414320000000, -0.036644820000000, 1.045258340000000 ]- # 2 (Li) - [ 1.026790100000000, 0.027089240000000, 0.049943110000000 ] - 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