# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f748003-2651-43de-80ff-9cce6adbcf5a/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 BaLu2O4 / Cmcm (63) / materials id 780535](https://mdr.nims.go.jp/datasets/02cdaea0-ac48-4420-b15a-d4455946626c) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.569340900000000, 0.430659100000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.740261500000000, 0.259738500000000, 0.599919290000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.740261500000000, 0.259738500000000, 0.900080710000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.430659100000000, 0.569340900000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.259738500000000, 0.740261500000000, 0.400080710000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.259738500000000, 0.740261500000000, 0.099919290000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.300123060058562, -0.091319877021311, 0.000000000000000 ] # a* - [ 0.300123060058562, 0.091319877021311, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.089288505986520 ] # c*unit_cell: lattice: - [ 3.331966560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.950518470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.199649819999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.112914080000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.387085920000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.612914080000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.887085920000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Lu # 5 coordinates: [ 0.000000000000000, 0.365230560000000, 0.430251670000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 6 coordinates: [ 0.000000000000000, 0.365230560000000, 0.069748330000000 ] mass: 174.966800 reduced_to: 6 - symbol: Lu # 7 coordinates: [ 0.500000000000000, 0.134769440000000, 0.569748330000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 8 coordinates: [ 0.500000000000000, 0.134769440000000, 0.930251670000000 ] mass: 174.966800 reduced_to: 8 - 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symbol: O # 18 coordinates: [ 0.500000000000000, 0.069340900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.240261500000000, 0.400080710000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.240261500000000, 0.099919290000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.930659100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.759738500000000, 0.599919290000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.759738500000000, 0.900080710000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.569340900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.740261500000000, 0.400080710000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.740261500000000, 0.099919290000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 13.327866240000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.950518470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.199649819999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.112914080000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.112914080000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.112914080000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.112914080000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.125000000000000, 0.387085920000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - 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symbol: O # 69 coordinates: [ 0.125000000000000, 0.069340900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.375000000000000, 0.069340900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.625000000000000, 0.069340900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.875000000000000, 0.069340900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.125000000000000, 0.240261500000000, 0.400080710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.375000000000000, 0.240261500000000, 0.400080710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.625000000000000, 0.240261500000000, 0.400080710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.875000000000000, 0.240261500000000, 0.400080710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.125000000000000, 0.240261500000000, 0.099919290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.375000000000000, 0.240261500000000, 0.099919290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.625000000000000, 0.240261500000000, 0.099919290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.875000000000000, 0.240261500000000, 0.099919290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.125000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.375000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.625000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.875000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.125000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.375000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.625000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.875000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.125000000000000, 0.930659100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.375000000000000, 0.930659100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.625000000000000, 0.930659100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.875000000000000, 0.930659100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.125000000000000, 0.759738500000000, 0.599919290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.375000000000000, 0.759738500000000, 0.599919290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.625000000000000, 0.759738500000000, 0.599919290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.875000000000000, 0.759738500000000, 0.599919290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.125000000000000, 0.759738500000000, 0.900080710000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.375000000000000, 0.759738500000000, 0.900080710000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.625000000000000, 0.759738500000000, 0.900080710000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.875000000000000, 0.759738500000000, 0.900080710000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.569340900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.250000000000000, 0.569340900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.500000000000000, 0.569340900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.569340900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.740261500000000, 0.400080710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.250000000000000, 0.740261500000000, 0.400080710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.740261500000000, 0.400080710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.740261500000000, 0.400080710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.740261500000000, 0.099919290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.250000000000000, 0.740261500000000, 0.099919290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.500000000000000, 0.740261500000000, 0.099919290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.740261500000000, 0.099919290000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ba) - [ 2.677247330000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.919996170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.483073430000000 ]- # 2 (Ba) - [ 2.677247330000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.919996170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.483073430000000 ]- # 3 (Lu) - [ 3.966934250000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.603948920000000, -0.383473360000000 ] - [ 0.000000000000000, -0.356823120000000, 3.623383290000000 ]- # 4 (Lu) - [ 3.966934250000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.603948920000000, 0.383473360000000 ] - [ -0.000000000000000, 0.356823120000000, 3.623383290000000 ]- # 5 (Lu) - [ 3.966934250000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.603948920000000, -0.383473360000000 ] - [ 0.000000000000000, -0.356823120000000, 3.623383290000000 ]- # 6 (Lu) - [ 3.966934250000000, -0.000000000000000, 0.000000000000000 ] - 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