# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b634084d-1ab8-4a32-9808-e4ca13ebd4b4/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 La3ReO8 / P2_1/m (11) / materials id 504831](https://mdr.nims.go.jp/datasets/3fe5433a-08f2-4a05-9b40-86b4ff1e3751) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.525772180000000, 0.000000000000000, 0.005539930000000 ] # a - [ 0.000000000000000, 6.207824740000000, 0.000000000000000 ] # b - 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symbol: O # 75 coordinates: [ 0.330660740000000, 0.625000000000000, 0.338670120000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.830660740000000, 0.625000000000000, 0.338670120000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.169339260000000, 0.375000000000000, 0.661329880000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.669339260000000, 0.375000000000000, 0.661329880000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.169339260000000, 0.875000000000000, 0.661329880000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.669339260000000, 0.875000000000000, 0.661329880000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.296295065000000, 0.125000000000000, 0.967203380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.796295065000000, 0.125000000000000, 0.967203380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.296295065000000, 0.625000000000000, 0.967203380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.796295065000000, 0.625000000000000, 0.967203380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.203704935000000, 0.375000000000000, 0.032796620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.703704935000000, 0.375000000000000, 0.032796620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.203704935000000, 0.875000000000000, 0.032796620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.703704935000000, 0.875000000000000, 0.032796620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.484278575000000, 0.125000000000000, 0.031418820000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.984278575000000, 0.125000000000000, 0.031418820000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.484278575000000, 0.625000000000000, 0.031418820000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.984278575000000, 0.625000000000000, 0.031418820000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.015721425000000, 0.375000000000000, 0.968581180000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.515721425000000, 0.375000000000000, 0.968581180000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.015721425000000, 0.875000000000000, 0.968581180000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.515721425000000, 0.875000000000000, 0.968581180000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Re) - [ 8.017501409999999, 0.000000000000000, 0.071544070000000 ] - [ 0.000000000000000, 8.304535990000000, 0.000000000000000 ] - [ 0.070994810000000, 0.000000000000000, 8.067620340000000 ]- # 2 (Re) - [ 8.017501409999999, 0.000000000000000, 0.071544070000000 ] - [ 0.000000000000000, 8.304535990000000, 0.000000000000000 ] - [ 0.070994810000000, 0.000000000000000, 8.067620340000000 ]- # 3 (La) - [ 4.443959860000000, 0.000000000000000, -0.319757710000000 ] - [ 0.000000000000000, 4.433121280000000, 0.000000000000000 ] - [ -0.001640170000000, 0.000000000000000, 4.656519950000000 ]- # 4 (La) - [ 4.443959860000000, 0.000000000000000, -0.319757710000000 ] - [ 0.000000000000000, 4.433121280000000, 0.000000000000000 ] - [ -0.001640170000000, 0.000000000000000, 4.656519950000000 ]- # 5 (La) - [ 4.625780180000000, 0.000000000000000, 0.483055500000000 ] - [ 0.000000000000000, 4.568217500000000, 0.000000000000000 ] - [ 0.488463870000000, 0.000000000000000, 4.983903910000000 ]- # 6 (La) - [ 4.625780180000000, 0.000000000000000, 0.483055500000000 ] - [ 0.000000000000000, 4.568217500000000, 0.000000000000000 ] - [ 0.488463870000000, 0.000000000000000, 4.983903910000000 ]- # 7 (La) - [ 4.736158820000000, 0.000000000000000, 0.102881580000000 ] - [ 0.000000000000000, 4.432787650000000, 0.000000000000000 ] - [ -0.214151040000000, 0.000000000000000, 4.366649060000000 ]- # 8 (La) - [ 4.736158820000000, 0.000000000000000, 0.102881580000000 ] - [ 0.000000000000000, 4.432787650000000, 0.000000000000000 ] - [ -0.214151040000000, 0.000000000000000, 4.366649060000000 ]- # 9 (O) - 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