# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/068ce22c-824c-41c4-b3b4-c3ae52cfbde4/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 NaBeSb / P6_3/mmc (194) / materials id 9574](https://mdr.nims.go.jp/datasets/c0d35f16-f5ef-454b-84e2-55ed645b3c4b) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.143881680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.071940840000000, 3.588706800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.161232510000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 9.012182 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Sb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.241319631500675, 0.139325954407866, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.278651908815733, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109155618407070 ] # c*unit_cell: lattice: - [ 4.143881680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.071940840000000, 3.588706800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.161232510000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 6supercell: lattice: - [ 12.431645039999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.215822520000000, 10.766120400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.322465019999999 ] # c points: - symbol: Be # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - 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symbol: Na # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - 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