# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fcff9ec1-162f-4965-b49b-b4f8fcdc6bc5/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 Lu2PdO4 / Cmce (64) / materials id 17662](https://mdr.nims.go.jp/datasets/80cb94ff-5b96-45c2-8293-884669390d21) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"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, 2 ]primitive_cell: lattice: - 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symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Lu # 11 coordinates: [ 0.339046400000000, 0.339046400000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 12 coordinates: [ 0.160953600000000, 0.160953600000000, 0.500000000000000 ] mass: 174.966800 - symbol: Lu # 13 coordinates: [ 0.660953600000000, 0.660953600000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 14 coordinates: [ 0.839046400000000, 0.839046400000000, 0.500000000000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ 0.087067995878501, -0.183698805014474, 0.000000000000000 ] # a* - [ 0.087067995878501, 0.183698805014474, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183807537818093 ] # c*unit_cell: lattice: - [ 11.485276420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.443693550000000, 0.000000000000000 ] # b - 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symbol: Pd # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 79 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Lu # 81 coordinates: [ 0.339046400000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 82 coordinates: [ 0.339046400000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 83 coordinates: [ 0.339046400000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 84 coordinates: [ 0.339046400000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 85 coordinates: [ 0.160953600000000, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 86 coordinates: [ 0.160953600000000, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 87 coordinates: [ 0.160953600000000, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 88 coordinates: [ 0.160953600000000, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 89 coordinates: [ 0.160953600000000, 0.250000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 90 coordinates: [ 0.160953600000000, 0.750000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 91 coordinates: [ 0.160953600000000, 0.250000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 92 coordinates: [ 0.160953600000000, 0.750000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 93 coordinates: [ 0.339046400000000, 0.250000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 94 coordinates: [ 0.339046400000000, 0.750000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 95 coordinates: [ 0.339046400000000, 0.250000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 96 coordinates: [ 0.339046400000000, 0.750000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 97 coordinates: [ 0.839046400000000, 0.250000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 98 coordinates: [ 0.839046400000000, 0.750000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 99 coordinates: [ 0.839046400000000, 0.250000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 100 coordinates: [ 0.839046400000000, 0.750000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 101 coordinates: [ 0.660953600000000, 0.250000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 102 coordinates: [ 0.660953600000000, 0.750000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 103 coordinates: [ 0.660953600000000, 0.250000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 104 coordinates: [ 0.660953600000000, 0.750000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 105 coordinates: [ 0.660953600000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 106 coordinates: [ 0.660953600000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 107 coordinates: [ 0.660953600000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 108 coordinates: [ 0.660953600000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 109 coordinates: [ 0.839046400000000, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 110 coordinates: [ 0.839046400000000, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 111 coordinates: [ 0.839046400000000, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 112 coordinates: [ 0.839046400000000, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 93born_effective_charge:- # 1 (O) - [ -2.183997500000000, 0.000000000000000, 0.042417290000000 ] - [ -0.000000000000000, -2.621571040000000, -0.000000000000000 ] - [ 0.116140790000000, 0.000000000000000, -2.639899070000000 ]- # 2 (O) - [ -2.183997500000000, 0.000000000000000, -0.042417290000000 ] - [ -0.000000000000000, -2.621571040000000, 0.000000000000000 ] - [ -0.116140790000000, -0.000000000000000, -2.639899070000000 ]- # 3 (O) - [ -2.183997500000000, 0.000000000000000, 0.042417290000000 ] - [ -0.000000000000000, -2.621571040000000, -0.000000000000000 ] - [ 0.116140790000000, 0.000000000000000, -2.639899070000000 ]- # 4 (O) - [ -2.183997500000000, 0.000000000000000, -0.042417290000000 ] - [ -0.000000000000000, -2.621571040000000, 0.000000000000000 ] - [ -0.116140790000000, -0.000000000000000, -2.639899070000000 ]- # 5 (O) - [ -1.500315740000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.945644680000000, 0.887402900000000 ] - [ 0.000000000000000, 0.879593670000000, -1.946875830000000 ]- # 6 (O) - 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