# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42689c18-9f2f-44c7-97e3-7f2f93d6ca8f/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 Na10SrSn12 / I-43m (217) / materials id 30253](https://mdr.nims.go.jp/datasets/e09d9c5e-23cf-4eee-9e69-946c2f3b1686) ## 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: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.572910700000000, 5.572910700000000, 5.572910700000000 ] # a - [ 5.572910700000000, -5.572910700000000, 5.572910700000000 ] # b - [ 5.572910700000000, 5.572910700000000, -5.572910700000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.387147780000000, 0.387147780000000, 0.387147780000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.612852220000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612852220000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.612852220000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sn # 12 coordinates: [ 0.627224110000000, 0.816135520000000, 0.627224110000000 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.188911410000000, 0.372775890000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.372775890000000, 0.188911410000000 ] mass: 118.710000 - symbol: Sn # 15 coordinates: [ 0.183864480000000, 0.811088590000000, 0.811088590000000 ] mass: 118.710000 - symbol: Sn # 16 coordinates: [ 0.811088590000000, 0.811088590000000, 0.183864480000000 ] mass: 118.710000 - symbol: Sn # 17 coordinates: [ 0.627224110000000, 0.627224110000000, 0.816135520000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.372775890000000, 0.188911410000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.188911410000000, 0.372775890000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.816135520000000, 0.627224110000000, 0.627224110000000 ] mass: 118.710000 - symbol: Sn # 21 coordinates: [ 0.372775890000000, 0.000000000000000, 0.188911410000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.188911410000000, 0.000000000000000, 0.372775890000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.811088590000000, 0.183864480000000, 0.811088590000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.089719722227022, 0.089719722227022 ] # a* - [ 0.089719722227022, 0.000000000000000, 0.089719722227022 ] # b* - [ 0.089719722227022, 0.089719722227022, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.145821400000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.145821400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.145821400000001 ] # c points: - 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symbol: Na # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sn # 23 coordinates: [ 0.408067760000000, 0.219156350000000, 0.408067760000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.091932240000000, 0.908067760000000, 0.280843650000000 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.780843650000000, 0.408067760000000, 0.591932240000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.719156350000000, 0.091932240000000, 0.091932240000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.091932240000000, 0.091932240000000, 0.719156350000000 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 28 coordinates: [ 0.408067760000000, 0.408067760000000, 0.219156350000000 ] mass: 118.710000 reduced_to: 28 - symbol: Sn # 29 coordinates: [ 0.908067760000000, 0.091932240000000, 0.280843650000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.780843650000000, 0.591932240000000, 0.408067760000000 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 31 coordinates: [ 0.219156350000000, 0.408067760000000, 0.408067760000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 32 coordinates: [ 0.908067760000000, 0.280843650000000, 0.091932240000000 ] mass: 118.710000 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.091932240000000, 0.280843650000000, 0.908067760000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.091932240000000, 0.719156350000000, 0.091932240000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.908067760000000, 0.719156350000000, 0.908067760000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 36 coordinates: [ 0.591932240000000, 0.408067760000000, 0.780843650000000 ] mass: 118.710000 reduced_to: 24 - 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symbol: Sn # 46 coordinates: [ 0.591932240000000, 0.219156350000000, 0.591932240000000 ] mass: 118.710000 reduced_to: 34supercell: lattice: - [ 11.145821400000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.145821400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.145821400000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.193573890000000, 0.193573890000000, 0.193573890000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.693573890000000, 0.306426110000000, 0.306426110000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.306426110000000, 0.306426110000000, 0.693573890000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.806426110000000, 0.193573890000000, 0.806426110000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.693573890000000, 0.693573890000000, 0.693573890000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 13 coordinates: [ 0.193573890000000, 0.806426110000000, 0.806426110000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 14 coordinates: [ 0.806426110000000, 0.806426110000000, 0.193573890000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 15 coordinates: [ 0.306426110000000, 0.693573890000000, 0.306426110000000 ] mass: 22.989769 reduced_to: 5 - 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