# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68a5ba5a-817b-41b0-aa11-3891ce28816d/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 LaInO3 / Pnma (62) / materials id 11623](https://mdr.nims.go.jp/datasets/b2aed1dd-5f0f-47af-bd2d-9b0549c19909) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.947035310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.218843590000001, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.197457990000000, 0.062457830000000, 0.805369070000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.802542010000000, 0.562457830000000, 0.194630930000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.697457990000000, 0.437542170000000, 0.694630930000000 ] mass: 15.999400 - symbol: In # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: La # 17 coordinates: [ 0.443037240000000, 0.250000000000000, 0.517542430000000 ] mass: 138.905470 - symbol: La # 18 coordinates: [ 0.056962760000000, 0.750000000000000, 0.017542430000000 ] mass: 138.905470 - symbol: La # 19 coordinates: [ 0.943037240000000, 0.250000000000000, 0.982457570000000 ] mass: 138.905470 - symbol: La # 20 coordinates: [ 0.556962760000000, 0.750000000000000, 0.482457570000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.168151011028720, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.121671618281764, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175409548362283 ] # c*unit_cell: lattice: - [ 5.947035310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.218843590000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.700943930000000 ] # c points: - symbol: O # 1 coordinates: [ 0.548358700000000, 0.250000000000000, 0.118199940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.951641300000000, 0.750000000000000, 0.618199940000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.048358700000000, 0.250000000000000, 0.381800060000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.451641300000000, 0.750000000000000, 0.881800060000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: In # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 61 - symbol: La # 65 coordinates: [ 0.221518620000000, 0.250000000000000, 0.258771215000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 66 coordinates: [ 0.721518620000000, 0.250000000000000, 0.258771215000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 67 coordinates: [ 0.221518620000000, 0.250000000000000, 0.758771215000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 68 coordinates: [ 0.721518620000000, 0.250000000000000, 0.758771215000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 69 coordinates: [ 0.028481380000000, 0.750000000000000, 0.008771215000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 70 coordinates: [ 0.528481380000000, 0.750000000000000, 0.008771215000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 71 coordinates: [ 0.028481380000000, 0.750000000000000, 0.508771215000000 ] mass: 138.905470 reduced_to: 69 - 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[ -0.278861040000000, -2.327927840000000, -0.013463390000000 ] - [ 0.006543020000000, -0.011621880000000, -2.419316990000000 ]- # 12 (O) - [ -2.618771010000000, -0.197011300000000, -0.002005590000000 ] - [ -0.278861040000000, -2.327927840000000, 0.013463390000000 ] - [ -0.006543020000000, 0.011621880000000, -2.419316990000000 ]- # 13 (In) - [ 3.292712720000000, 0.141533690000000, 0.086855230000000 ] - [ 0.076759730000000, 3.283164720000000, -0.063372250000000 ] - [ 0.132140850000000, -0.138317260000000, 3.303719900000000 ]- # 14 (In) - [ 3.292712720000000, 0.141533690000000, -0.086855230000000 ] - [ 0.076759730000000, 3.283164720000000, 0.063372250000000 ] - [ -0.132140850000000, 0.138317260000000, 3.303719900000000 ]- # 15 (In) - [ 3.292712720000000, -0.141533690000000, -0.086855230000000 ] - [ -0.076759730000000, 3.283164720000000, -0.063372250000000 ] - [ -0.132140850000000, -0.138317260000000, 3.303719900000000 ]- # 16 (In) - [ 3.292712720000000, -0.141533690000000, 0.086855230000000 ] - 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