# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/331e1455-15d9-4e3f-a401-145bc8a9df45/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 LaGaO3 / R-3c (167) / materials id 3336](https://mdr.nims.go.jp/datasets/16965805-2c6e-4fbc-92ec-24a412843250) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ga # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 77 - symbol: La # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.416666670000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.416666670000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.416666670000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.416666670000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.916666670000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.916666670000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.916666670000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.916666670000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.083333330000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.083333330000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.083333330000000 ] mass: 138.905470 reduced_to: 97 - 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