# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/347aac77-3cfe-46e0-a54a-b83e64a91b51/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 Na3Si3SnO9F / C2/m (12) / materials id 560937](https://mdr.nims.go.jp/datasets/9b947f38-1f17-480a-bb81-010620598907) ## 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/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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.305299840000000, -7.022571595000000, -0.004877505000000 ] # a - [ 5.305299840000000, 7.022571595000000, -0.004877505000000 ] # b - [ -2.425835030000000, 0.000000000000000, 6.085760150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.512324650000000, 0.512324650000000, 0.262606770000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.122624310000000, 0.393267570000000, 0.921014130000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.393267570000000, 0.122624310000000, 0.921014130000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.487675350000000, 0.487675350000000, 0.737393230000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.877375690000000, 0.606732430000000, 0.078985870000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.606732430000000, 0.877375690000000, 0.078985870000000 ] mass: 22.989769 - symbol: Si # 7 coordinates: [ 0.686416750000000, 0.907991730000000, 0.600786490000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.092008270000000, 0.313583250000000, 0.399213510000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.313583250000000, 0.092008270000000, 0.399213510000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.785793980000000, 0.214206020000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.214206020000000, 0.785793980000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.907991730000000, 0.686416750000000, 0.600786490000000 ] mass: 28.085500 - symbol: Sn # 13 coordinates: [ 0.724236640000000, 0.275763360000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.275763360000000, 0.724236640000000, 0.500000000000000 ] mass: 118.710000 - symbol: O # 15 coordinates: [ 0.328827910000000, 0.774353030000000, 0.838855320000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.274673660000000, 0.983122740000000, 0.140344160000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.983122740000000, 0.274673660000000, 0.140344160000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.725326340000000, 0.016877260000000, 0.859655840000000 ] mass: 15.999400 - 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symbol: O # 63 coordinates: [ 0.371101800000000, 0.354224540000000, 0.859655840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 64 coordinates: [ 0.840903040000000, 0.000000000000000, 0.590194750000000 ] mass: 15.999400 reduced_to: 46 - symbol: F # 65 coordinates: [ 0.851114910000000, 0.500000000000000, 0.932169590000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.148885090000000, 0.500000000000000, 0.067830410000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.351114910000000, 0.000000000000000, 0.932169590000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.648885090000000, 0.000000000000000, 0.067830410000000 ] mass: 18.998403 reduced_to: 66supercell: lattice: - [ 10.610599680000000, 0.000000000000000, -0.009755010000000 ] # a - [ 0.000000000000000, 14.045143189999999, 0.000000000000000 ] # b - [ -4.851670060000000, 0.000000000000000, 12.171520299999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.012324650000000, 0.500000000000000, 0.131303385000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.012324650000000, 0.500000000000000, 0.631303385000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.757945940000000, 0.635321630000000, 0.460507065000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.757945940000000, 0.635321630000000, 0.960507065000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.757945940000000, 0.364678370000000, 0.460507065000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.757945940000000, 0.364678370000000, 0.960507065000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.987675350000000, 0.500000000000000, 0.368696615000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.987675350000000, 0.500000000000000, 0.868696615000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.242054060000000, 0.364678370000000, 0.039492935000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.242054060000000, 0.364678370000000, 0.539492935000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.242054060000000, 0.635321630000000, 0.039492935000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.242054060000000, 0.635321630000000, 0.539492935000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.512324650000000, 0.000000000000000, 0.131303385000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.512324650000000, 0.000000000000000, 0.631303385000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.257945940000000, 0.135321630000000, 0.460507065000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.257945940000000, 0.135321630000000, 0.960507065000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 17 coordinates: [ 0.257945940000000, 0.864678370000000, 0.460507065000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.257945940000000, 0.864678370000000, 0.960507065000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 19 coordinates: [ 0.487675350000000, 0.000000000000000, 0.368696615000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.487675350000000, 0.000000000000000, 0.868696615000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 21 coordinates: [ 0.742054060000000, 0.864678370000000, 0.039492935000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.742054060000000, 0.864678370000000, 0.539492935000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 23 coordinates: [ 0.742054060000000, 0.135321630000000, 0.039492935000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 24 coordinates: [ 0.742054060000000, 0.135321630000000, 0.539492935000000 ] mass: 22.989769 reduced_to: 11 - symbol: Si # 25 coordinates: [ 0.297204240000000, 0.610787490000000, 0.300393245000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.297204240000000, 0.610787490000000, 0.800393245000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.702795760000000, 0.610787490000000, 0.199606755000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.702795760000000, 0.610787490000000, 0.699606755000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.702795760000000, 0.389212510000000, 0.199606755000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.702795760000000, 0.389212510000000, 0.699606755000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.214206020000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.000000000000000, 0.214206020000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.000000000000000, 0.785793980000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.000000000000000, 0.785793980000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.297204240000000, 0.389212510000000, 0.300393245000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.297204240000000, 0.389212510000000, 0.800393245000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.797204240000000, 0.110787490000000, 0.300393245000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 38 coordinates: [ 0.797204240000000, 0.110787490000000, 0.800393245000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 39 coordinates: [ 0.202795760000000, 0.110787490000000, 0.199606755000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 40 coordinates: [ 0.202795760000000, 0.110787490000000, 0.699606755000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 41 coordinates: [ 0.202795760000000, 0.889212510000000, 0.199606755000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 42 coordinates: [ 0.202795760000000, 0.889212510000000, 0.699606755000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 43 coordinates: [ 0.500000000000000, 0.714206020000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 44 coordinates: [ 0.500000000000000, 0.714206020000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 45 coordinates: [ 0.500000000000000, 0.285793980000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 46 coordinates: [ 0.500000000000000, 0.285793980000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 47 coordinates: [ 0.797204240000000, 0.889212510000000, 0.300393245000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 48 coordinates: [ 0.797204240000000, 0.889212510000000, 0.800393245000000 ] mass: 28.085500 reduced_to: 35 - symbol: Sn # 49 coordinates: [ 0.000000000000000, 0.275763360000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.000000000000000, 0.275763360000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.000000000000000, 0.724236640000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 51 - symbol: Sn # 52 coordinates: [ 0.000000000000000, 0.724236640000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 51 - symbol: Sn # 53 coordinates: [ 0.500000000000000, 0.775763360000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 54 coordinates: [ 0.500000000000000, 0.775763360000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 55 coordinates: [ 0.500000000000000, 0.224236640000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 51 - 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