# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da7357c8-2fd8-4e1d-8f1f-77d58490956d/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 NaAgO2 / C2/m (12) / materials id 754326](https://mdr.nims.go.jp/datasets/1103ddbe-846a-4bd1-b4b8-5643509047d1) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.222843665000000, -1.489643425000000, 0.016281250000000 ] # a - [ 3.222843665000000, 1.489643425000000, 0.016281250000000 ] # b - [ -3.113901310000000, 0.000000000000000, 5.387132370000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: O # 3 coordinates: [ 0.576225930000000, 0.576225930000000, 0.743466080000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.423774070000000, 0.423774070000000, 0.256533920000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.154690782319970, -0.335650795088764, 0.089415257808317 ] # a* - [ 0.154690782319970, 0.335650795088764, 0.089415257808317 ] # b* - [ -0.000935027813191, -0.000000000000000, 0.185087045794573 ] # c*unit_cell: lattice: - [ 6.445687330000000, 0.000000000000000, 0.032562500000000 ] # a - [ 0.000000000000000, 2.979286850000000, 0.000000000000000 ] # b - [ -3.113901310000000, 0.000000000000000, 5.387132370000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.076225930000000, 0.500000000000000, 0.743466080000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.923774070000000, 0.500000000000000, 0.256533920000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.576225930000000, 0.000000000000000, 0.743466080000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.423774070000000, 0.000000000000000, 0.256533920000000 ] mass: 15.999400 reduced_to: 6supercell: lattice: - [ 12.891374660000000, 0.000000000000000, 0.065125000000000 ] # a - [ 0.000000000000000, 11.917147399999999, 0.000000000000000 ] # b - [ -6.227802620000000, 0.000000000000000, 10.774264740000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - 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