# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/165420d8-8de7-4b43-bedf-ab159e93f58e/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 Na6Ge2Se7 / C2/c (15) / materials id 18100](https://mdr.nims.go.jp/datasets/951fd32e-e493-4013-aa56-ed3a9e84c0ec) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.660503310000000, -5.450889815000000, 0.008890755000000 ] # a - [ 4.660503310000000, 5.450889815000000, 0.008890755000000 ] # b - [ -3.831809390000000, 0.000000000000000, 15.277198150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.734923230000000, 0.024047850000000, 0.925162900000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.975952150000000, 0.265076770000000, 0.574837100000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.265076770000000, 0.975952150000000, 0.074837100000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.024047850000000, 0.734923230000000, 0.425162900000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.417112160000000, 0.582887840000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.582887840000000, 0.417112160000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.494760480000000, 0.052528340000000, 0.640613370000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.947471660000000, 0.505239520000000, 0.859386630000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.505239520000000, 0.947471660000000, 0.359386630000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.052528340000000, 0.494760480000000, 0.140613370000000 ] mass: 22.989769 - symbol: Ge # 13 coordinates: [ 0.241314810000000, 0.076149590000000, 0.861502860000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.923850410000000, 0.758685190000000, 0.638497140000000 ] mass: 72.640000 - symbol: Ge # 15 coordinates: [ 0.758685190000000, 0.923850410000000, 0.138497140000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.076149590000000, 0.241314810000000, 0.361502860000000 ] mass: 72.640000 - symbol: Se # 17 coordinates: [ 0.507143670000000, 0.251163910000000, 0.820154080000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.748836090000000, 0.492856330000000, 0.679845920000000 ] mass: 78.960000 - 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symbol: Na # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.879485540000000, 0.144562310000000, 0.925162900000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.120514460000000, 0.144562310000000, 0.574837100000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.120514460000000, 0.855437690000000, 0.074837100000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.879485540000000, 0.855437690000000, 0.425162900000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.582887840000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.417112160000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 21 coordinates: [ 0.773644410000000, 0.278883930000000, 0.640613370000000 ] mass: 22.989769 reduced_to: 9 - 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symbol: Se # 58 coordinates: [ 0.049407410000000, 0.261895750000000, 0.397884580000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 59 coordinates: [ 0.000000000000000, 0.040111470000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 60 coordinates: [ 0.000000000000000, 0.959888530000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 46supercell: lattice: - [ 18.642013240000001, 0.000000000000000, 0.035563020000000 ] # a - [ 0.000000000000000, 10.901779630000000, 0.000000000000000 ] # b - [ -3.831809390000000, 0.000000000000000, 15.277198150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.189742770000000, 0.644562310000000, 0.925162900000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.689742770000000, 0.644562310000000, 0.925162900000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.310257230000000, 0.644562310000000, 0.574837100000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.810257230000000, 0.644562310000000, 0.574837100000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.310257230000000, 0.355437690000000, 0.074837100000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.810257230000000, 0.355437690000000, 0.074837100000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.189742770000000, 0.355437690000000, 0.425162900000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.689742770000000, 0.355437690000000, 0.425162900000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.082887840000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - 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symbol: Na # 23 coordinates: [ 0.136822205000000, 0.221116070000000, 0.140613370000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.636822205000000, 0.221116070000000, 0.140613370000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 29 coordinates: [ 0.439742770000000, 0.144562310000000, 0.925162900000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.939742770000000, 0.144562310000000, 0.925162900000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 31 coordinates: [ 0.060257230000000, 0.144562310000000, 0.574837100000000 ] mass: 22.989769 reduced_to: 7 - 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symbol: Na # 41 coordinates: [ 0.386822205000000, 0.278883930000000, 0.640613370000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.886822205000000, 0.278883930000000, 0.640613370000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 43 coordinates: [ 0.113177795000000, 0.278883930000000, 0.859386630000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 44 coordinates: [ 0.613177795000000, 0.278883930000000, 0.859386630000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 45 coordinates: [ 0.113177795000000, 0.721116070000000, 0.359386630000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 46 coordinates: [ 0.613177795000000, 0.721116070000000, 0.359386630000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 47 coordinates: [ 0.386822205000000, 0.721116070000000, 0.140613370000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 48 coordinates: [ 0.886822205000000, 0.721116070000000, 0.140613370000000 ] mass: 22.989769 reduced_to: 23 - symbol: Ge # 49 coordinates: [ 0.079366100000000, 0.917417390000000, 0.861502860000000 ] mass: 72.640000 reduced_to: 49 - 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