# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/892dd797-dfd9-4900-aca6-af382bec34e2/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 NaAuO2 / Cmcm (63) / materials id 20343](https://mdr.nims.go.jp/datasets/a6c1a386-44df-4c68-b7d0-598da7dbd69a) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 1.800414230000000, -5.611591415000000, 0.000000000000000 ] # a - [ 1.800414230000000, 5.611591415000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.887130200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.878912540000000, 0.121087460000000, 0.993300890000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.121087460000000, 0.878912540000000, 0.006699110000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.878912540000000, 0.121087460000000, 0.506699110000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.121087460000000, 0.878912540000000, 0.493300890000000 ] mass: 15.999400 - symbol: Na # 5 coordinates: [ 0.285185580000000, 0.714814420000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.714814420000000, 0.285185580000000, 0.250000000000000 ] mass: 22.989769 - symbol: Au # 7 coordinates: [ 0.996637560000000, 0.003362440000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.003362440000000, 0.996637560000000, 0.750000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.277713868102453, -0.089101283935869, 0.000000000000000 ] # a* - [ 0.277713868102453, 0.089101283935869, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169862049254491 ] # c*unit_cell: lattice: - [ 3.600828460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.223182830000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.887130200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.121087460000000, 0.993300890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.378912540000000, 0.006699110000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.121087460000000, 0.506699110000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.378912540000000, 0.493300890000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.621087460000000, 0.993300890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.878912540000000, 0.006699110000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.621087460000000, 0.506699110000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.878912540000000, 0.493300890000000 ] mass: 15.999400 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.214814420000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.285185580000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.714814420000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.785185580000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Au # 13 coordinates: [ 0.000000000000000, 0.003362440000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.500000000000000, 0.496637560000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.500000000000000, 0.503362440000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.996637560000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 14supercell: lattice: - [ 10.802485380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.223182830000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.774260399999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.121087460000000, 0.496650445000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.121087460000000, 0.496650445000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.121087460000000, 0.496650445000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.121087460000000, 0.996650445000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.121087460000000, 0.996650445000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Na # 51 coordinates: [ 0.833333333333333, 0.214814420000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.166666666666667, 0.214814420000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.500000000000000, 0.214814420000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.833333333333333, 0.214814420000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.285185580000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.333333333333333, 0.285185580000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.666666666666667, 0.285185580000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.000000000000000, 0.285185580000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.333333333333333, 0.285185580000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.666666666666667, 0.285185580000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.714814420000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 62 coordinates: [ 0.333333333333333, 0.714814420000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 63 coordinates: [ 0.666666666666667, 0.714814420000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 64 coordinates: [ 0.000000000000000, 0.714814420000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 65 coordinates: [ 0.333333333333333, 0.714814420000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 66 coordinates: [ 0.666666666666667, 0.714814420000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 67 coordinates: [ 0.166666666666667, 0.785185580000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.785185580000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.833333333333333, 0.785185580000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.166666666666667, 0.785185580000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.500000000000000, 0.785185580000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.833333333333333, 0.785185580000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Au # 73 coordinates: [ 0.000000000000000, 0.003362440000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 74 coordinates: [ 0.333333333333333, 0.003362440000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 75 coordinates: [ 0.666666666666667, 0.003362440000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 76 coordinates: [ 0.000000000000000, 0.003362440000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 77 coordinates: [ 0.333333333333333, 0.003362440000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 78 coordinates: [ 0.666666666666667, 0.003362440000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 79 coordinates: [ 0.166666666666667, 0.496637560000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 80 coordinates: [ 0.500000000000000, 0.496637560000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 81 coordinates: [ 0.833333333333333, 0.496637560000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 82 coordinates: [ 0.166666666666667, 0.496637560000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 83 coordinates: [ 0.500000000000000, 0.496637560000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 84 coordinates: [ 0.833333333333333, 0.496637560000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 85 coordinates: [ 0.166666666666667, 0.503362440000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 86 coordinates: [ 0.500000000000000, 0.503362440000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 87 coordinates: [ 0.833333333333333, 0.503362440000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 88 coordinates: [ 0.166666666666667, 0.503362440000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 89 coordinates: [ 0.500000000000000, 0.503362440000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 90 coordinates: [ 0.833333333333333, 0.503362440000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 91 coordinates: [ 0.000000000000000, 0.996637560000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 92 coordinates: [ 0.333333333333333, 0.996637560000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 93 coordinates: [ 0.666666666666667, 0.996637560000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 94 coordinates: [ 0.000000000000000, 0.996637560000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 95 coordinates: [ 0.333333333333333, 0.996637560000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 96 coordinates: [ 0.666666666666667, 0.996637560000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 79born_effective_charge:- # 1 (O) - [ -0.593389110000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.347164380000000, 0.033504510000000 ] - [ 0.000000000000000, -0.105533820000000, -2.777902600000000 ]- # 2 (O) - [ -0.593389110000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.347164380000000, 0.033504510000000 ] - [ 0.000000000000000, -0.105533820000000, -2.777902600000000 ]- # 3 (O) - [ -0.593389110000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.347164380000000, -0.033504510000000 ] - [ -0.000000000000000, 0.105533820000000, -2.777902600000000 ]- # 4 (O) - [ -0.593389110000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.347164380000000, -0.033504510000000 ] - [ -0.000000000000000, 0.105533820000000, -2.777902600000000 ]- # 5 (Na) - [ 1.045000590000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.552420000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.068461600000000 ]- # 6 (Na) - [ 1.045000590000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.552420000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.068461600000000 ]- # 7 (Au) - [ 0.141777630000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.141908760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.487343600000000 ]- # 8 (Au) - [ 0.141777630000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.141908760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.487343600000000 ]dielectric_constant: - [ 2.971468930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.500682690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.987072770000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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