# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b35a9c9-af4a-467f-b02d-7a21fa2ab198/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 Na2O / Pnnm (58) / materials id 755072](https://mdr.nims.go.jp/datasets/243bb750-93f9-45d9-990e-0fae7ca89cbb) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.222586560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.225135500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.636643500000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.190751720000000, 0.809075850000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.690751720000000, 0.690924150000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.309248280000000, 0.309075850000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.809248280000000, 0.190924150000000, 0.500000000000000 ] mass: 22.989769 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.191476003032490, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.191382596680986, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.274978836941262 ] # c*unit_cell: lattice: - [ 5.222586560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.225135500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.636643500000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.190751720000000, 0.809075850000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.690751720000000, 0.690924150000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.309248280000000, 0.309075850000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.809248280000000, 0.190924150000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6supercell: lattice: - [ 15.667759680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.450271000000001, 0.000000000000000 ] # b - 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symbol: Na # 63 coordinates: [ 0.936416093333333, 0.095462075000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.269749426666667, 0.595462075000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.603082760000000, 0.595462075000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.936416093333333, 0.595462075000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.269749426666667, 0.095462075000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.603082760000000, 0.095462075000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.936416093333333, 0.095462075000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.269749426666667, 0.595462075000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.603082760000000, 0.595462075000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 55 - 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symbol: O # 90 coordinates: [ 0.666666666666667, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 91 coordinates: [ 0.166666666666667, 0.250000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.250000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.833333333333333, 0.250000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.166666666666667, 0.750000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.500000000000000, 0.750000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.833333333333333, 0.750000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.166666666666667, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.833333333333333, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.250000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.250000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.250000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.750000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.750000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.750000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (Na) - [ 0.912752390000000, -0.026811440000000, 0.000000000000000 ] - [ -0.026776890000000, 0.912664310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.875556530000000 ]- # 2 (Na) - [ 0.912752390000000, 0.026811440000000, 0.000000000000000 ] - [ 0.026776890000000, 0.912664310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.875556530000000 ]- # 3 (Na) - [ 0.912752390000000, 0.026811440000000, 0.000000000000000 ] - [ 0.026776890000000, 0.912664310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.875556530000000 ]- # 4 (Na) - [ 0.912752390000000, -0.026811440000000, 0.000000000000000 ] - [ -0.026776890000000, 0.912664310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.875556530000000 ]- # 5 (O) - [ -1.825504780000000, 0.020890910000000, 0.000000000000000 ] - 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