# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2bc5f0e-d172-4122-a194-d30b7caf6e27/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 KNa4GeAs3 / Pnma (62) / materials id 16921](https://mdr.nims.go.jp/datasets/c164f16b-a0e2-440a-bd4d-c6c3385a30ca) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 15.071430850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.735705120000000, 0.000000000000000 ] # b - 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[ 15.071430850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.735705120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.038693260000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.062732830000000, 0.250000000000000, 0.927231820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.937267170000000, 0.750000000000000, 0.072768180000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.437267170000000, 0.750000000000000, 0.427231820000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.562732830000000, 0.250000000000000, 0.572768180000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.579876390000000, 0.250000000000000, 0.310742700000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.420123610000000, 0.750000000000000, 0.689257300000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.920123610000000, 0.750000000000000, 0.810742700000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.079876390000000, 0.250000000000000, 0.189257300000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.756594110000000, 0.250000000000000, 0.737899840000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.243405890000000, 0.750000000000000, 0.262100160000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.743405890000000, 0.750000000000000, 0.237899840000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.256594110000000, 0.250000000000000, 0.762100160000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.786950290000000, 0.250000000000000, 0.441458450000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.213049710000000, 0.750000000000000, 0.558541550000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.713049710000000, 0.750000000000000, 0.941458450000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.286950290000000, 0.250000000000000, 0.058541550000000 ] mass: 22.989769 reduced_to: 16 - 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symbol: Na # 15 coordinates: [ 0.579876390000000, 0.750000000000000, 0.310742700000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.420123610000000, 0.250000000000000, 0.689257300000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.420123610000000, 0.583333333333333, 0.689257300000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 18 coordinates: [ 0.420123610000000, 0.916666666666667, 0.689257300000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 19 coordinates: [ 0.920123610000000, 0.250000000000000, 0.810742700000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.920123610000000, 0.583333333333333, 0.810742700000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.920123610000000, 0.916666666666667, 0.810742700000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.079876390000000, 0.083333333333333, 0.189257300000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.079876390000000, 0.416666666666667, 0.189257300000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 24 coordinates: [ 0.079876390000000, 0.750000000000000, 0.189257300000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 25 coordinates: [ 0.756594110000000, 0.083333333333333, 0.737899840000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.756594110000000, 0.416666666666667, 0.737899840000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.756594110000000, 0.750000000000000, 0.737899840000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.243405890000000, 0.250000000000000, 0.262100160000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.243405890000000, 0.583333333333333, 0.262100160000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 30 coordinates: [ 0.243405890000000, 0.916666666666667, 0.262100160000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 31 coordinates: [ 0.743405890000000, 0.250000000000000, 0.237899840000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.743405890000000, 0.583333333333333, 0.237899840000000 ] mass: 22.989769 reduced_to: 31 - 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symbol: Na # 42 coordinates: [ 0.213049710000000, 0.916666666666667, 0.558541550000000 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 43 coordinates: [ 0.713049710000000, 0.250000000000000, 0.941458450000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.713049710000000, 0.583333333333333, 0.941458450000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 45 coordinates: [ 0.713049710000000, 0.916666666666667, 0.941458450000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 46 coordinates: [ 0.286950290000000, 0.083333333333333, 0.058541550000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 47 coordinates: [ 0.286950290000000, 0.416666666666667, 0.058541550000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 48 coordinates: [ 0.286950290000000, 0.750000000000000, 0.058541550000000 ] mass: 22.989769 reduced_to: 46 - symbol: K # 49 coordinates: [ 0.016469010000000, 0.083333333333333, 0.627760050000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.016469010000000, 0.416666666666667, 0.627760050000000 ] mass: 39.098300 reduced_to: 49 - 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