# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce7ccced-cb25-4eba-b4df-c8ecfd199d78/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 NaLuO2 / I4_1/amd (141) / materials id 754043](https://mdr.nims.go.jp/datasets/acb15751-cc7d-4766-8ecb-3bc183074e0b) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.240633705000000, 2.240633705000000, 4.946779730000000 ] # a - [ 2.240633705000000, -2.240633705000000, 4.946779730000000 ] # b - [ 2.240633705000000, 2.240633705000000, -4.946779730000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Lu # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 174.966800 - symbol: Lu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 - symbol: O # 5 coordinates: [ 0.972046830000000, 0.472046830000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.777953170000000, 0.777953170000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.222046830000000, 0.222046830000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.527953170000000, 0.027953170000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.223151155355846, 0.101075856878713 ] # a* - [ 0.223151155355846, 0.000000000000000, 0.101075856878713 ] # b* - [ 0.223151155355846, 0.223151155355846, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.481267410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.481267410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.893559460000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Lu # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 5 - 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symbol: Na # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Lu # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 46 - symbol: Lu # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 46 - symbol: Lu # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 46 - symbol: Lu # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 46 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.472046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.472046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.472046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.472046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.472046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.472046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.472046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.472046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.472046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.277953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.277953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.277953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.277953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.277953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.277953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.277953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.277953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.277953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.222046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.222046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.222046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.222046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.222046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.222046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.222046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.222046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.027953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.027953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.027953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.027953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.027953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.027953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.027953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.027953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.027953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 109 coordinates: [ 0.166666666666667, 0.000000000000000, 0.972046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.972046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.972046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 112 coordinates: [ 0.166666666666667, 0.333333333333333, 0.972046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.972046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 114 coordinates: [ 0.833333333333333, 0.333333333333333, 0.972046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 115 coordinates: [ 0.166666666666667, 0.666666666666667, 0.972046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.666666666666667, 0.972046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 117 coordinates: [ 0.833333333333333, 0.666666666666667, 0.972046830000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.777953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.777953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.777953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.777953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.777953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.777953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.777953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.777953170000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.722046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.722046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.722046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.722046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.722046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.722046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.722046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.722046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.722046830000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.527953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.527953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.527953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.527953170000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.527953170000000 ] mass: 15.999400 reduced_to: 100 - 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