# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70421b24-be00-465b-9f20-cfe0f869bfe9/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 BaPr2O4 / Pnma (62) / materials id 17412](https://mdr.nims.go.jp/datasets/c2c6491f-6bbb-4ced-89b5-6fc59a32c2af) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.570757570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.631378880000000, 0.000000000000000 ] # b - 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symbol: Pr # 24 coordinates: [ 0.584216560000000, 0.750000000000000, 0.610155880000000 ] mass: 140.907650 reduced_to: 24 - symbol: Pr # 25 coordinates: [ 0.573317760000000, 0.750000000000000, 0.113654380000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 26 coordinates: [ 0.426682240000000, 0.250000000000000, 0.886345620000000 ] mass: 140.907650 reduced_to: 26 - symbol: Pr # 27 coordinates: [ 0.073317760000000, 0.750000000000000, 0.386345620000000 ] mass: 140.907650 reduced_to: 27 - symbol: Pr # 28 coordinates: [ 0.926682240000000, 0.250000000000000, 0.613654380000000 ] mass: 140.907650 reduced_to: 28supercell: lattice: - [ 10.570757570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.894136640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.510089040000000 ] # c points: - symbol: O # 1 coordinates: [ 0.931611320000000, 0.083333333333333, 0.921857640000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.931611320000000, 0.416666666666667, 0.921857640000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 39 coordinates: [ 0.785774750000000, 0.916666666666667, 0.174663020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.214225250000000, 0.083333333333333, 0.825336980000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.214225250000000, 0.416666666666667, 0.825336980000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.214225250000000, 0.750000000000000, 0.825336980000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.285774750000000, 0.250000000000000, 0.325336980000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.285774750000000, 0.583333333333333, 0.325336980000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.285774750000000, 0.916666666666667, 0.325336980000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.714225250000000, 0.083333333333333, 0.674663020000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.714225250000000, 0.416666666666667, 0.674663020000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.714225250000000, 0.750000000000000, 0.674663020000000 ] mass: 15.999400 reduced_to: 46 - symbol: Ba # 49 coordinates: [ 0.251070640000000, 0.250000000000000, 0.647595920000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.251070640000000, 0.583333333333333, 0.647595920000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.251070640000000, 0.916666666666667, 0.647595920000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 52 coordinates: [ 0.748929360000000, 0.083333333333333, 0.352404080000000 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 53 coordinates: [ 0.748929360000000, 0.416666666666667, 0.352404080000000 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 54 coordinates: [ 0.748929360000000, 0.750000000000000, 0.352404080000000 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 55 coordinates: [ 0.751070640000000, 0.250000000000000, 0.852404080000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.751070640000000, 0.583333333333333, 0.852404080000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 57 coordinates: [ 0.751070640000000, 0.916666666666667, 0.852404080000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 58 coordinates: [ 0.248929360000000, 0.083333333333333, 0.147595920000000 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 59 coordinates: [ 0.248929360000000, 0.416666666666667, 0.147595920000000 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 60 coordinates: [ 0.248929360000000, 0.750000000000000, 0.147595920000000 ] mass: 137.327000 reduced_to: 58 - symbol: Pr # 61 coordinates: [ 0.915783440000000, 0.083333333333333, 0.110155880000000 ] mass: 140.907650 reduced_to: 61 - symbol: Pr # 62 coordinates: [ 0.915783440000000, 0.416666666666667, 0.110155880000000 ] mass: 140.907650 reduced_to: 61 - symbol: Pr # 63 coordinates: [ 0.915783440000000, 0.750000000000000, 0.110155880000000 ] mass: 140.907650 reduced_to: 61 - symbol: Pr # 64 coordinates: [ 0.084216560000000, 0.250000000000000, 0.889844120000000 ] mass: 140.907650 reduced_to: 64 - symbol: Pr # 65 coordinates: [ 0.084216560000000, 0.583333333333333, 0.889844120000000 ] mass: 140.907650 reduced_to: 64 - symbol: Pr # 66 coordinates: [ 0.084216560000000, 0.916666666666667, 0.889844120000000 ] mass: 140.907650 reduced_to: 64 - symbol: Pr # 67 coordinates: [ 0.415783440000000, 0.083333333333333, 0.389844120000000 ] mass: 140.907650 reduced_to: 67 - symbol: Pr # 68 coordinates: [ 0.415783440000000, 0.416666666666667, 0.389844120000000 ] mass: 140.907650 reduced_to: 67 - symbol: Pr # 69 coordinates: [ 0.415783440000000, 0.750000000000000, 0.389844120000000 ] mass: 140.907650 reduced_to: 67 - symbol: Pr # 70 coordinates: [ 0.584216560000000, 0.250000000000000, 0.610155880000000 ] mass: 140.907650 reduced_to: 70 - symbol: Pr # 71 coordinates: [ 0.584216560000000, 0.583333333333333, 0.610155880000000 ] mass: 140.907650 reduced_to: 70 - symbol: Pr # 72 coordinates: [ 0.584216560000000, 0.916666666666667, 0.610155880000000 ] mass: 140.907650 reduced_to: 70 - symbol: Pr # 73 coordinates: [ 0.573317760000000, 0.250000000000000, 0.113654380000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 74 coordinates: [ 0.573317760000000, 0.583333333333333, 0.113654380000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 75 coordinates: [ 0.573317760000000, 0.916666666666667, 0.113654380000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 76 coordinates: [ 0.426682240000000, 0.083333333333333, 0.886345620000000 ] mass: 140.907650 reduced_to: 76 - symbol: Pr # 77 coordinates: [ 0.426682240000000, 0.416666666666667, 0.886345620000000 ] mass: 140.907650 reduced_to: 76 - symbol: Pr # 78 coordinates: [ 0.426682240000000, 0.750000000000000, 0.886345620000000 ] mass: 140.907650 reduced_to: 76 - symbol: Pr # 79 coordinates: [ 0.073317760000000, 0.250000000000000, 0.386345620000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 80 coordinates: [ 0.073317760000000, 0.583333333333333, 0.386345620000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 81 coordinates: [ 0.073317760000000, 0.916666666666667, 0.386345620000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 82 coordinates: [ 0.926682240000000, 0.083333333333333, 0.613654380000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 83 coordinates: [ 0.926682240000000, 0.416666666666667, 0.613654380000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 84 coordinates: [ 0.926682240000000, 0.750000000000000, 0.613654380000000 ] mass: 140.907650 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.534074500000000, 0.000000000000000, -0.027079430000000 ] - [ 0.000000000000000, -2.852830880000000, 0.000000000000000 ] - [ 0.113561260000000, 0.000000000000000, -2.597392980000000 ]- # 2 (O) - [ -2.534074500000000, 0.000000000000000, -0.027079430000000 ] - [ 0.000000000000000, -2.852830880000000, 0.000000000000000 ] - [ 0.113561260000000, 0.000000000000000, -2.597392980000000 ]- # 3 (O) - [ -2.534074500000000, 0.000000000000000, 0.027079430000000 ] - [ 0.000000000000000, -2.852830880000000, 0.000000000000000 ] - [ -0.113561260000000, 0.000000000000000, -2.597392980000000 ]- # 4 (O) - [ -2.534074500000000, 0.000000000000000, 0.027079430000000 ] - [ 0.000000000000000, -2.852830880000000, 0.000000000000000 ] - [ -0.113561260000000, 0.000000000000000, -2.597392980000000 ]- # 5 (O) - [ -2.153684530000000, 0.000000000000000, -0.437117270000000 ] - [ 0.000000000000000, -2.781479920000000, 0.000000000000000 ] - [ -0.581915430000000, 0.000000000000000, -3.191418010000000 ]- # 6 (O) - [ -2.153684530000000, 0.000000000000000, -0.437117270000000 ] - [ 0.000000000000000, -2.781479920000000, 0.000000000000000 ] - [ -0.581915430000000, 0.000000000000000, -3.191418010000000 ]- # 7 (O) - [ -2.153684530000000, 0.000000000000000, 0.437117270000000 ] - [ 0.000000000000000, -2.781479920000000, 0.000000000000000 ] - [ 0.581915430000000, 0.000000000000000, -3.191418010000000 ]- # 8 (O) - [ -2.153684530000000, 0.000000000000000, 0.437117270000000 ] - [ 0.000000000000000, -2.781479920000000, 0.000000000000000 ] - [ 0.581915430000000, 0.000000000000000, -3.191418010000000 ]- # 9 (O) - [ -2.507939520000000, 0.000000000000000, 0.065735170000000 ] - [ 0.000000000000000, -2.782694600000000, 0.000000000000000 ] - [ 0.040108090000000, 0.000000000000000, -2.652444490000000 ]- # 10 (O) - [ -2.507939520000000, 0.000000000000000, 0.065735170000000 ] - [ 0.000000000000000, -2.782694600000000, 0.000000000000000 ] - 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