# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d27f1a45-4f69-4ea9-b2a7-b98c1e12eee4/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 BaP3 / C2/m (12) / materials id 7808](https://mdr.nims.go.jp/datasets/fef1a497-5a19-4d7b-b6de-2c2b70580ef2) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.885879995000000, -3.826252835000000, -0.011576635000000 ] # a - [ 5.885879995000000, 3.826252835000000, -0.011576635000000 ] # b - [ -1.988738850000000, 0.000000000000000, 4.283182960000000 ] # c points: - symbol: P # 1 coordinates: [ 0.593941130000000, 0.593941130000000, 0.201680830000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.406058870000000, 0.406058870000000, 0.798319170000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.648384370000000, 0.181516210000000, 0.541043050000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.818483790000000, 0.351615630000000, 0.458956950000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.351615630000000, 0.818483790000000, 0.458956950000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.181516210000000, 0.648384370000000, 0.541043050000000 ] mass: 30.973762 - symbol: Ba # 7 coordinates: [ 0.827537350000000, 0.827537350000000, 0.970321420000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.172462650000000, 0.172462650000000, 0.029678580000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.085026713898584, -0.130676152769188, 0.039479034819925 ] # a* - [ 0.085026713898584, 0.130676152769188, 0.039479034819925 ] # b* - [ 0.000459622314174, 0.000000000000000, 0.233684640161280 ] # c*unit_cell: lattice: - [ 11.771759990000000, 0.000000000000000, -0.023153270000000 ] # a - [ 0.000000000000000, 7.652505670000000, 0.000000000000000 ] # b - [ -1.988738850000000, 0.000000000000000, 4.283182960000000 ] # c points: - symbol: P # 1 coordinates: [ 0.093941130000000, 0.500000000000000, 0.201680830000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.906058870000000, 0.500000000000000, 0.798319170000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.914950290000000, 0.266565920000000, 0.541043050000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.085049710000000, 0.266565920000000, 0.458956950000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.085049710000000, 0.733434080000000, 0.458956950000000 ] mass: 30.973762 reduced_to: 5 - 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symbol: Ba # 78 coordinates: [ 0.327537350000000, 0.750000000000000, 0.990107140000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 79 coordinates: [ 0.672462650000000, 0.250000000000000, 0.009892860000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 80 coordinates: [ 0.672462650000000, 0.750000000000000, 0.009892860000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 81 coordinates: [ 0.672462650000000, 0.250000000000000, 0.343226193333333 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 82 coordinates: [ 0.672462650000000, 0.750000000000000, 0.343226193333333 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 83 coordinates: [ 0.672462650000000, 0.250000000000000, 0.676559526666667 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 84 coordinates: [ 0.672462650000000, 0.750000000000000, 0.676559526666667 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 85 coordinates: [ 0.827537350000000, 0.000000000000000, 0.323440473333333 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 86 coordinates: [ 0.827537350000000, 0.500000000000000, 0.323440473333333 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 87 coordinates: [ 0.827537350000000, 0.000000000000000, 0.656773806666667 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 88 coordinates: [ 0.827537350000000, 0.500000000000000, 0.656773806666667 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 89 coordinates: [ 0.827537350000000, 0.000000000000000, 0.990107140000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 90 coordinates: [ 0.827537350000000, 0.500000000000000, 0.990107140000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 91 coordinates: [ 0.172462650000000, 0.000000000000000, 0.009892860000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 92 coordinates: [ 0.172462650000000, 0.500000000000000, 0.009892860000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 93 coordinates: [ 0.172462650000000, 0.000000000000000, 0.343226193333333 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 94 coordinates: [ 0.172462650000000, 0.500000000000000, 0.343226193333333 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 95 coordinates: [ 0.172462650000000, 0.000000000000000, 0.676559526666667 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 96 coordinates: [ 0.172462650000000, 0.500000000000000, 0.676559526666667 ] mass: 137.327000 reduced_to: 79born_effective_charge:- # 1 (P) - [ -0.614035640000000, -0.000000000000000, -0.146380480000000 ] - [ -0.000000000000000, 1.005557660000000, -0.000000000000000 ] - [ -0.055841360000000, -0.000000000000000, 0.157431070000000 ]- # 2 (P) - [ -0.614035640000000, -0.000000000000000, -0.146380480000000 ] - [ -0.000000000000000, 1.005557660000000, -0.000000000000000 ] - [ -0.055841360000000, -0.000000000000000, 0.157431070000000 ]- # 3 (P) - [ -0.923365720000000, 0.013707570000000, 0.063945660000000 ] - [ 0.417392800000000, -2.132576760000000, -0.278432220000000 ] - [ -0.051649220000000, 0.124813490000000, -1.651482560000000 ]- # 4 (P) - [ -0.923365720000000, -0.013707570000000, 0.063945660000000 ] - [ -0.417392800000000, -2.132576760000000, 0.278432220000000 ] - [ -0.051649220000000, -0.124813490000000, -1.651482560000000 ]- # 5 (P) - [ -0.923365720000000, 0.013707570000000, 0.063945660000000 ] - 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