# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7017a087-540b-4c7c-a106-ac9d9bb84f32/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 Na2SnO3 / Fddd (70) / materials id 754848](https://mdr.nims.go.jp/datasets/c475da39-b85f-4bb8-8fe3-9ff30ba57b31) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.593175170000000, 9.567701625000000 ] # a - [ 3.284958235000000, 0.000000000000000, 9.567701625000000 ] # b - [ 3.284958235000000, 4.593175170000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.504604300000000, 0.504604300000000, 0.995395700000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.577950320000000, 0.577950320000000, 0.422049680000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.672049680000000, 0.672049680000000, 0.827950320000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.745395700000000, 0.745395700000000, 0.254604300000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.254604300000000, 0.254604300000000, 0.745395700000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.827950320000000, 0.827950320000000, 0.672049680000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.422049680000000, 0.422049680000000, 0.577950320000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.995395700000000, 0.995395700000000, 0.504604300000000 ] mass: 22.989769 - symbol: Sn # 9 coordinates: [ 0.084311660000000, 0.084311660000000, 0.915688340000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.165688340000000, 0.165688340000000, 0.334311660000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.334311660000000, 0.334311660000000, 0.165688340000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.915688340000000, 0.915688340000000, 0.084311660000000 ] mass: 118.710000 - symbol: O # 13 coordinates: [ 0.307720030000000, 0.875815370000000, 0.152067050000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.875815370000000, 0.307720030000000, 0.664397550000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.942279970000000, 0.374184630000000, 0.097932950000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.374184630000000, 0.942279970000000, 0.585602450000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.458570630000000, 0.041429370000000, 0.041429370000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.041429370000000, 0.458570630000000, 0.458570630000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.585602450000000, 0.097932950000000, 0.374184630000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.097932950000000, 0.585602450000000, 0.942279970000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.664397550000000, 0.152067050000000, 0.875815370000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.152067050000000, 0.664397550000000, 0.307720030000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.791429370000000, 0.208570630000000, 0.208570630000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.208570630000000, 0.791429370000000, 0.791429370000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.152208936683787, 0.108857159044513, 0.052259154768531 ] # a* - [ 0.152208936683787, -0.108857159044513, 0.052259154768531 ] # b* - [ 0.152208936683787, 0.108857159044513, -0.052259154768531 ] # c*unit_cell: lattice: - [ 6.569916470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.186350340000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.135403250000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.504604300000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.577950320000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.672049680000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.745395700000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.754604300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.827950320000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.922049680000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.995395700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.004604300000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.077950320000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.172049680000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.245395700000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.254604300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.327950320000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.422049680000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.250000000000000, 0.750000000000000, 0.495395700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.004604300000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Na # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.672049680000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.745395700000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.754604300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.827950320000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.922049680000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.995395700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Sn # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.584311660000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.665688340000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.834311660000000 ] mass: 118.710000 reduced_to: 35 - 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symbol: O # 90 coordinates: [ 0.958570630000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 91 coordinates: [ 0.236058790000000, 0.979893540000000, 0.841767700000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 92 coordinates: [ 0.763941210000000, 0.020106460000000, 0.841767700000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 93 coordinates: [ 0.513941210000000, 0.270106460000000, 0.908232300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.486058790000000, 0.729893540000000, 0.908232300000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 95 coordinates: [ 0.208570630000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 96 coordinates: [ 0.791429370000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 6.569916470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.186350340000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.135403250000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.504604300000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.577950320000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.672049680000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.745395700000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.754604300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.827950320000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.922049680000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.995395700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.004604300000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.077950320000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.172049680000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.245395700000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.254604300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.327950320000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.422049680000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.250000000000000, 0.750000000000000, 0.495395700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.004604300000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.077950320000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 19 coordinates: [ 0.750000000000000, 0.250000000000000, 0.172049680000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.245395700000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.254604300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.327950320000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.422049680000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.495395700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.504604300000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.577950320000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.672049680000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.745395700000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.754604300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.827950320000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.922049680000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.995395700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Sn # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.584311660000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.665688340000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.834311660000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.915688340000000 ] mass: 118.710000 reduced_to: 36 - symbol: Sn # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.084311660000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.165688340000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 39 coordinates: [ 0.250000000000000, 0.250000000000000, 0.334311660000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.415688340000000 ] mass: 118.710000 reduced_to: 36 - symbol: Sn # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.084311660000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 42 coordinates: [ 0.750000000000000, 0.750000000000000, 0.165688340000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 43 coordinates: [ 0.750000000000000, 0.750000000000000, 0.334311660000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.415688340000000 ] mass: 118.710000 reduced_to: 36 - symbol: Sn # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.584311660000000 ] mass: 118.710000 reduced_to: 33 - 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