# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/913f509a-9324-4116-b05d-577d7a1cb853/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 BaLaGaO4 / P2_12_12_1 (19) / materials id 541280](https://mdr.nims.go.jp/datasets/b5db900e-e0f9-4055-b34b-4322a30be2a2) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.877045790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.197532930000000, 0.000000000000000 ] # b - 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symbol: O # 25 coordinates: [ 0.745698790000000, 0.512884300000000, 0.317452620000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.245698790000000, 0.987115700000000, 0.682547380000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.254301210000000, 0.012884300000000, 0.182547380000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.754301210000000, 0.487115700000000, 0.817452620000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.754091580000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.395065860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.978127300000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.253549815000000, 0.210538910000000, 0.078646760000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.753549815000000, 0.210538910000000, 0.078646760000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.253549815000000, 0.710538910000000, 0.078646760000000 ] mass: 137.327000 reduced_to: 1 - 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symbol: Ba # 13 coordinates: [ 0.496450185000000, 0.289461090000000, 0.578646760000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.996450185000000, 0.289461090000000, 0.578646760000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.496450185000000, 0.789461090000000, 0.578646760000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.996450185000000, 0.789461090000000, 0.578646760000000 ] mass: 137.327000 reduced_to: 13 - symbol: La # 17 coordinates: [ 0.256850395000000, 0.126327560000000, 0.701808780000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.756850395000000, 0.126327560000000, 0.701808780000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.256850395000000, 0.626327560000000, 0.701808780000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.756850395000000, 0.626327560000000, 0.701808780000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.006850395000000, 0.123672440000000, 0.298191220000000 ] mass: 138.905470 reduced_to: 21 - 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symbol: O # 103 coordinates: [ 0.122849395000000, 0.993557850000000, 0.682547380000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.622849395000000, 0.993557850000000, 0.682547380000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.127150605000000, 0.006442150000000, 0.182547380000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.627150605000000, 0.006442150000000, 0.182547380000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.127150605000000, 0.506442150000000, 0.182547380000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.627150605000000, 0.506442150000000, 0.182547380000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.377150605000000, 0.243557850000000, 0.817452620000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.877150605000000, 0.243557850000000, 0.817452620000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.377150605000000, 0.743557850000000, 0.817452620000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.877150605000000, 0.743557850000000, 0.817452620000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 2.723340410000000, 0.056407190000000, -0.013229730000000 ] - [ 0.111877290000000, 2.823404810000000, 0.107347680000000 ] - [ 0.020611060000000, 0.126123190000000, 2.600497560000000 ]- # 2 (Ba) - [ 2.723340410000000, -0.056407190000000, 0.013229730000000 ] - [ -0.111877290000000, 2.823404810000000, 0.107347680000000 ] - [ -0.020611060000000, 0.126123190000000, 2.600497560000000 ]- # 3 (Ba) - [ 2.723340410000000, -0.056407190000000, -0.013229730000000 ] - [ -0.111877290000000, 2.823404810000000, -0.107347680000000 ] - [ 0.020611060000000, -0.126123190000000, 2.600497560000000 ]- # 4 (Ba) - [ 2.723340410000000, 0.056407190000000, 0.013229730000000 ] - [ 0.111877290000000, 2.823404810000000, -0.107347680000000 ] - [ -0.020611060000000, -0.126123190000000, 2.600497560000000 ]- # 5 (La) - [ 3.830942050000000, 0.042537080000000, -0.140002240000000 ] - [ -0.118268680000000, 4.376989180000000, 0.090597320000000 ] - [ -0.206634200000000, 0.176662250000000, 4.378675380000000 ]- # 6 (La) - [ 3.830942050000000, -0.042537080000000, 0.140002240000000 ] - [ 0.118268680000000, 4.376989180000000, 0.090597320000000 ] - [ 0.206634200000000, 0.176662250000000, 4.378675380000000 ]- # 7 (La) - [ 3.830942050000000, -0.042537080000000, -0.140002240000000 ] - [ 0.118268680000000, 4.376989180000000, -0.090597320000000 ] - [ -0.206634200000000, -0.176662250000000, 4.378675380000000 ]- # 8 (La) - [ 3.830942050000000, 0.042537080000000, 0.140002240000000 ] - [ -0.118268680000000, 4.376989180000000, -0.090597320000000 ] - [ 0.206634200000000, -0.176662250000000, 4.378675380000000 ]- # 9 (Ga) - [ 3.031345500000000, 0.087822110000000, 0.045741990000000 ] - [ 0.073437910000000, 2.509463400000000, -0.182799540000000 ] - [ 0.039660990000000, -0.144102680000000, 2.831945010000000 ]- # 10 (Ga) - [ 3.031345500000000, -0.087822110000000, -0.045741990000000 ] - [ -0.073437910000000, 2.509463400000000, -0.182799540000000 ] - [ -0.039660990000000, -0.144102680000000, 2.831945010000000 ]- # 11 (Ga) - [ 3.031345500000000, -0.087822110000000, 0.045741990000000 ] - [ -0.073437910000000, 2.509463400000000, 0.182799540000000 ] - [ 0.039660990000000, 0.144102680000000, 2.831945010000000 ]- # 12 (Ga) - [ 3.031345500000000, 0.087822110000000, -0.045741990000000 ] - [ 0.073437910000000, 2.509463400000000, 0.182799540000000 ] - [ -0.039660990000000, 0.144102680000000, 2.831945010000000 ]- # 13 (O) - [ -1.953095010000000, -0.020427760000000, -0.076109310000000 ] - [ 0.008861380000000, -2.422515540000000, -0.379178270000000 ] - [ -0.003795060000000, -0.323794400000000, -2.876870130000000 ]- # 14 (O) - [ -1.953095010000000, 0.020427760000000, 0.076109310000000 ] - [ -0.008861380000000, -2.422515540000000, -0.379178270000000 ] - [ 0.003795060000000, -0.323794400000000, -2.876870130000000 ]- # 15 (O) - [ -1.953095010000000, 0.020427760000000, -0.076109310000000 ] - [ -0.008861380000000, -2.422515540000000, 0.379178270000000 ] - [ -0.003795060000000, 0.323794400000000, -2.876870130000000 ]- # 16 (O) - [ -1.953095010000000, -0.020427760000000, 0.076109310000000 ] - [ 0.008861380000000, -2.422515540000000, 0.379178270000000 ] - [ 0.003795060000000, 0.323794400000000, -2.876870130000000 ]- # 17 (O) - [ -2.665009130000000, 0.401272950000000, -0.488212870000000 ] - [ 0.376376870000000, -2.449916550000000, 0.380657940000000 ] - [ -0.536409530000000, 0.322738000000000, -2.275049350000000 ]- # 18 (O) - [ -2.665009130000000, -0.401272950000000, 0.488212870000000 ] - [ -0.376376870000000, -2.449916550000000, 0.380657940000000 ] - [ 0.536409530000000, 0.322738000000000, -2.275049350000000 ]- # 19 (O) - [ -2.665009130000000, -0.401272950000000, -0.488212870000000 ] - [ -0.376376870000000, -2.449916550000000, -0.380657940000000 ] - [ -0.536409530000000, -0.322738000000000, -2.275049350000000 ]- # 20 (O) - [ -2.665009130000000, 0.401272950000000, 0.488212870000000 ] - [ 0.376376870000000, -2.449916550000000, -0.380657940000000 ] - [ 0.536409530000000, -0.322738000000000, -2.275049350000000 ]- # 21 (O) - [ -2.236525400000000, -0.065177130000000, -0.532823140000000 ] - [ -0.193747820000000, -2.522316070000000, 0.082807520000000 ] - [ -0.537872220000000, 0.063236760000000, -2.416854520000000 ]- # 22 (O) - [ -2.236525400000000, 0.065177130000000, 0.532823140000000 ] - [ 0.193747820000000, -2.522316070000000, 0.082807520000000 ] - [ 0.537872220000000, 0.063236760000000, -2.416854520000000 ]- # 23 (O) - [ -2.236525400000000, 0.065177130000000, -0.532823140000000 ] - [ 0.193747820000000, -2.522316070000000, -0.082807520000000 ] - [ -0.537872220000000, -0.063236760000000, -2.416854520000000 ]- # 24 (O) - [ -2.236525400000000, -0.065177130000000, 0.532823140000000 ] - [ -0.193747820000000, -2.522316070000000, -0.082807520000000 ] - [ 0.537872220000000, -0.063236760000000, -2.416854520000000 ]- # 25 (O) - [ -2.730998430000000, -0.113924900000000, 0.431722750000000 ] - [ 0.075319740000000, -2.315109210000000, 0.177328010000000 ] - [ 0.399754260000000, 0.160865200000000, -2.242343970000000 ]- # 26 (O) - [ -2.730998430000000, 0.113924900000000, -0.431722750000000 ] - [ -0.075319740000000, -2.315109210000000, 0.177328010000000 ] - [ -0.399754260000000, 0.160865200000000, -2.242343970000000 ]- # 27 (O) - [ -2.730998430000000, 0.113924900000000, 0.431722750000000 ] - [ -0.075319740000000, -2.315109210000000, -0.177328010000000 ] - [ 0.399754260000000, -0.160865200000000, -2.242343970000000 ]- # 28 (O) - [ -2.730998430000000, -0.113924900000000, -0.431722750000000 ] - [ 0.075319740000000, -2.315109210000000, -0.177328010000000 ] - [ -0.399754260000000, -0.160865200000000, -2.242343970000000 ]dielectric_constant: - [ 4.390416760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.480049260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.449484530000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0522124800000000, -0.0148274300000000, 0.0044408900000000 ] - 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