# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/991c4ddd-e85d-4245-a45c-9057c9f483d2/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 NaErO2 / R-3m (166) / materials id 11601](https://mdr.nims.go.jp/datasets/46ae1a3e-a13d-408a-b18e-7d9f7605a89c) ## 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-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.673666623333335, 0.966291876666666, 5.490459519999995 ] # a - [ -1.673666626666665, 0.966291876666666, 5.490459519999995 ] # b - [ 0.000000003333335, -1.932583753333334, 5.490459519999995 ] # c points: - symbol: O # 1 coordinates: [ 0.263358740000000, 0.263358740000001, 0.263358740000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.736641270000000, 0.736641260000000, 0.736641270000000 ] mass: 15.999400 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 22.989769 - symbol: Er # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.298745277303955, 0.172480666752070, 0.060711372539786 ] # a* - [ -0.298745277303955, 0.172480665721514, 0.060711372539786 ] # b* - [ 0.000000000000000, -0.344961332473584, 0.060711372539786 ] # c*unit_cell: lattice: - [ 3.347333250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.673666630000000, 2.898875630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.471378560000002 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.263358740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.069974600000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.596692070000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.403307930000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.930025400000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.736641260000000 ] mass: 15.999400 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 7 - symbol: Er # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 10supercell: lattice: - [ 10.041999750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.020999890000001, 8.696626890000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.471378560000002 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.263358740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.263358740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.263358740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.263358740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.263358740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.263358740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.263358740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.263358740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.263358740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.069974600000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.069974600000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.069974600000000 ] mass: 15.999400 reduced_to: 10 - 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symbol: O # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.736641260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.736641260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.736641260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.736641260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.736641260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.736641260000000 ] mass: 15.999400 reduced_to: 10 - symbol: Na # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Er # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.566252670000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.566252670000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.790168580000000 ]- # 2 (O) - [ -2.566252670000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.566252670000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.790168580000000 ]- # 3 (Na) - [ 0.983333970000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.983333970000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.358055650000000 ]- # 4 (Er) - [ 4.149171360000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.149171360000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.222281510000000 ]dielectric_constant: - [ 3.887876650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.887876650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.077289500000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0906289900000000, -0.0007299700000000, -0.0006179100000000 ] - [ 0.0123187100000000, -0.0014692700000000, 0.0012054000000000 ] - [ 0.0122230600000000, 0.0014482900000000, -0.0008570000000000 ] - 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