# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ee397c1-e8a0-4c90-943d-16a7e5fc8aeb/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 K2Mg2O3 / P4_32_12 (96) / materials id 769025](https://mdr.nims.go.jp/datasets/a47af3db-5958-4d20-9900-25b0dc94c131) ## 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: "P4_32_12" number: 96 Hall_symbol: "P 4nw 2abw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.437120780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.437120780000000, 0.000000000000000 ] # b - 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symbol: O # 103 coordinates: [ 0.381461980000000, 0.765023960000000, 0.814858640000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.881461980000000, 0.765023960000000, 0.814858640000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.308576595000000, 0.308576595000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.808576595000000, 0.308576595000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.308576595000000, 0.808576595000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.808576595000000, 0.808576595000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.015023960000000, 0.368538020000000, 0.064858640000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.515023960000000, 0.368538020000000, 0.064858640000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.015023960000000, 0.868538020000000, 0.064858640000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.515023960000000, 0.868538020000000, 0.064858640000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.165741250000000, 0.026773560000000, -0.033573260000000 ] - [ 0.028471750000000, 1.119577210000000, -0.037735490000000 ] - [ -0.041012050000000, -0.036157670000000, 1.031423780000000 ]- # 2 (K) - [ 1.119577210000000, 0.028471750000000, -0.037735490000000 ] - [ 0.026773560000000, 1.165741250000000, -0.033573260000000 ] - [ -0.036157670000000, -0.041012050000000, 1.031423780000000 ]- # 3 (K) - [ 1.119577210000000, -0.028471750000000, -0.037735490000000 ] - [ -0.026773560000000, 1.165741250000000, 0.033573260000000 ] - [ -0.036157670000000, 0.041012050000000, 1.031423780000000 ]- # 4 (K) - [ 1.165741250000000, -0.026773560000000, -0.033573260000000 ] - [ -0.028471750000000, 1.119577210000000, 0.037735490000000 ] - [ -0.041012050000000, 0.036157670000000, 1.031423780000000 ]- # 5 (K) - [ 1.165741250000000, -0.026773560000000, 0.033573260000000 ] - [ -0.028471750000000, 1.119577210000000, -0.037735490000000 ] - [ 0.041012050000000, -0.036157670000000, 1.031423780000000 ]- # 6 (K) - [ 1.119577210000000, -0.028471750000000, 0.037735490000000 ] - [ -0.026773560000000, 1.165741250000000, -0.033573260000000 ] - [ 0.036157670000000, -0.041012050000000, 1.031423780000000 ]- # 7 (K) - [ 1.119577210000000, 0.028471750000000, 0.037735490000000 ] - [ 0.026773560000000, 1.165741250000000, 0.033573260000000 ] - [ 0.036157670000000, 0.041012050000000, 1.031423780000000 ]- # 8 (K) - [ 1.165741250000000, 0.026773560000000, 0.033573260000000 ] - [ 0.028471750000000, 1.119577210000000, 0.037735490000000 ] - [ 0.041012050000000, 0.036157670000000, 1.031423780000000 ]- # 9 (Mg) - [ 1.658116640000000, 0.013352190000000, -0.026592170000000 ] - [ 0.017577550000000, 1.751777560000000, 0.010688190000000 ] - [ -0.047996690000000, 0.032403820000000, 1.816271740000000 ]- # 10 (Mg) - [ 1.751777560000001, 0.017577550000000, 0.010688190000000 ] - [ 0.013352190000000, 1.658116640000000, -0.026592170000000 ] - [ 0.032403820000000, -0.047996690000000, 1.816271740000000 ]- # 11 (Mg) - [ 1.751777560000001, -0.017577550000000, 0.010688190000000 ] - [ -0.013352190000000, 1.658116640000000, 0.026592170000000 ] - [ 0.032403820000000, 0.047996690000000, 1.816271740000000 ]- # 12 (Mg) - [ 1.658116640000000, -0.013352190000000, -0.026592170000000 ] - [ -0.017577550000000, 1.751777560000001, -0.010688190000000 ] - [ -0.047996690000000, -0.032403820000000, 1.816271740000000 ]- # 13 (Mg) - [ 1.658116640000000, -0.013352190000000, 0.026592170000000 ] - [ -0.017577550000000, 1.751777560000001, 0.010688190000000 ] - [ 0.047996690000000, 0.032403820000000, 1.816271740000000 ]- # 14 (Mg) - [ 1.751777560000001, -0.017577550000000, -0.010688190000000 ] - [ -0.013352190000000, 1.658116640000000, -0.026592170000000 ] - [ -0.032403820000000, -0.047996690000000, 1.816271740000000 ]- # 15 (Mg) - [ 1.751777560000001, 0.017577550000000, -0.010688190000000 ] - [ 0.013352190000000, 1.658116640000000, 0.026592170000000 ] - [ -0.032403820000000, 0.047996690000000, 1.816271740000000 ]- # 16 (Mg) - [ 1.658116640000000, 0.013352190000000, 0.026592170000000 ] - [ 0.017577550000000, 1.751777560000001, -0.010688190000000 ] - [ 0.047996690000000, -0.032403820000000, 1.816271740000000 ]- # 17 (O) - [ -2.041808290000000, 0.237707950000000, 0.107997550000000 ] - [ 0.197954520000000, -1.769497070000000, -0.025183890000000 ] - [ 0.114864370000000, -0.017921230000000, -1.863834290000000 ]- # 18 (O) - [ -1.883907300000000, 0.049478560000000, 0.151741690000000 ] - [ 0.049478560000000, -1.883907300000000, -0.151741690000000 ] - [ 0.162455230000000, -0.162455230000000, -1.967722460000000 ]- # 19 (O) - [ -1.769497070000000, -0.197954520000000, 0.025183890000000 ] - [ -0.237707950000000, -2.041808290000000, 0.107997550000000 ] - [ 0.017921230000000, 0.114864370000000, -1.863834290000000 ]- # 20 (O) - [ -1.769497070000000, 0.197954520000000, 0.025183890000000 ] - [ 0.237707950000000, -2.041808290000000, -0.107997550000000 ] - [ 0.017921230000000, -0.114864370000000, -1.863834290000000 ]- # 21 (O) - [ -1.883907300000000, -0.049478560000000, 0.151741690000000 ] - [ -0.049478560000000, -1.883907300000000, 0.151741690000000 ] - [ 0.162455230000000, 0.162455230000000, -1.967722460000000 ]- # 22 (O) - [ -2.041808290000000, -0.237707950000000, 0.107997550000000 ] - [ -0.197954520000000, -1.769497070000000, 0.025183890000000 ] - [ 0.114864370000000, 0.017921230000000, -1.863834290000000 ]- # 23 (O) - [ -2.041808290000000, -0.237707950000000, -0.107997550000000 ] - [ -0.197954520000000, -1.769497070000000, -0.025183890000000 ] - [ -0.114864370000000, -0.017921230000000, -1.863834290000000 ]- # 24 (O) - [ -1.883907300000000, -0.049478560000000, -0.151741690000000 ] - [ -0.049478560000000, -1.883907300000000, -0.151741690000000 ] - [ -0.162455230000000, -0.162455230000000, -1.967722460000000 ]- # 25 (O) - [ -1.769497070000000, 0.197954520000000, -0.025183890000000 ] - [ 0.237707950000000, -2.041808290000000, 0.107997550000000 ] - [ -0.017921230000000, 0.114864370000000, -1.863834290000000 ]- # 26 (O) - [ -1.769497070000000, -0.197954520000000, -0.025183890000000 ] - [ -0.237707950000000, -2.041808290000000, -0.107997550000000 ] - [ -0.017921230000000, -0.114864370000000, -1.863834290000000 ]- # 27 (O) - [ -1.883907300000000, 0.049478560000000, -0.151741690000000 ] - [ 0.049478560000000, -1.883907300000000, 0.151741690000000 ] - [ -0.162455230000000, 0.162455230000000, -1.967722460000000 ]- # 28 (O) - [ -2.041808290000000, 0.237707950000000, -0.107997550000000 ] - [ 0.197954520000000, -1.769497070000000, 0.025183890000000 ] - [ -0.114864370000000, 0.017921230000000, -1.863834290000000 ]dielectric_constant: - [ 3.054423170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.054423170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.021275450000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0534519000000000, 0.0028593400000000, 0.0064109300000000 ] - 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