# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44b79fba-8129-4778-93b3-9cfad4d2cd5b/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 Na2Pd3O4 / Immm (71) / materials id 27562](https://mdr.nims.go.jp/datasets/518d35df-d39d-4e12-bb70-512b54886518) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Pd # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.184064343431434, 0.075769680251002 ] # a* - [ 0.327803912891722, 0.000000000000000, 0.075769680251002 ] # b* - [ 0.327803912891722, 0.184064343431434, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.050604220000000, -0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 5.432882770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.197891250000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.754207710000000, 0.114301220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.745792290000000, 0.385698780000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.254207710000000, 0.385698780000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.245792290000000, 0.114301220000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Pd # 111 coordinates: [ 0.500000000000000, 0.750000000000000, 0.395013570000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.395013570000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 114 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 115 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 116 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 117 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 118 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - 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symbol: Pd # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.604986430000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 129 coordinates: [ 0.125000000000000, 0.000000000000000, 0.895013570000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 130 coordinates: [ 0.375000000000000, 0.000000000000000, 0.895013570000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 131 coordinates: [ 0.625000000000000, 0.000000000000000, 0.895013570000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 132 coordinates: [ 0.875000000000000, 0.000000000000000, 0.895013570000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 133 coordinates: [ 0.125000000000000, 0.500000000000000, 0.895013570000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 134 coordinates: [ 0.375000000000000, 0.500000000000000, 0.895013570000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 135 coordinates: [ 0.625000000000000, 0.500000000000000, 0.895013570000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 136 coordinates: [ 0.875000000000000, 0.500000000000000, 0.895013570000000 ] mass: 106.420000 reduced_to: 105 - 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