# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bd795d9-ac07-47d1-9420-b1e2462b7fa5/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 Na2HgS2 / Pbca (61) / materials id 28858](https://mdr.nims.go.jp/datasets/4ac862b6-4fb2-40ae-859e-978aa2f0b48a) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.227388970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.099419160000000, 0.000000000000000 ] # b - 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symbol: Na # 10 coordinates: [ 0.328985890000000, 0.803891360000000, 0.460576450000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.671014110000000, 0.303891360000000, 0.039423550000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.171014110000000, 0.196108640000000, 0.960576450000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.171014110000000, 0.303891360000000, 0.460576450000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.671014110000000, 0.196108640000000, 0.539423550000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.328985890000000, 0.696108640000000, 0.960576450000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.828985890000000, 0.803891360000000, 0.039423550000000 ] mass: 22.989769 - symbol: S # 17 coordinates: [ 0.700559250000000, 0.677603790000000, 0.885631310000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.299440750000000, 0.177603790000000, 0.614368690000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.799440750000000, 0.322396210000000, 0.385631310000000 ] mass: 32.065000 - 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symbol: Hg # 40 coordinates: [ 0.725646950000000, 0.607932410000000, 0.148354070000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.138362554464811, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.055250391803181, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134846109082743 ] # c*unit_cell: lattice: - [ 7.227388970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.099419160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.415860990000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.498971330000000, 0.556729150000000, 0.726125750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.998971330000000, 0.943270850000000, 0.273874250000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.001028670000000, 0.443270850000000, 0.226125750000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.501028670000000, 0.056729150000000, 0.773874250000000 ] mass: 22.989769 reduced_to: 4 - 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[ 14.454777940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.099419160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.415860990000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.249485665000000, 0.556729150000000, 0.726125750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.749485665000000, 0.556729150000000, 0.726125750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.499485665000000, 0.943270850000000, 0.273874250000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.999485665000000, 0.943270850000000, 0.273874250000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.000514335000000, 0.443270850000000, 0.226125750000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500514335000000, 0.443270850000000, 0.226125750000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.250514335000000, 0.056729150000000, 0.773874250000000 ] mass: 22.989769 reduced_to: 7 - 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symbol: Na # 17 coordinates: [ 0.414492945000000, 0.696108640000000, 0.539423550000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.914492945000000, 0.696108640000000, 0.539423550000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.164492945000000, 0.803891360000000, 0.460576450000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.664492945000000, 0.803891360000000, 0.460576450000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.335507055000000, 0.303891360000000, 0.039423550000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.835507055000000, 0.303891360000000, 0.039423550000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.085507055000000, 0.196108640000000, 0.960576450000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.585507055000000, 0.196108640000000, 0.960576450000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.085507055000000, 0.303891360000000, 0.460576450000000 ] mass: 22.989769 reduced_to: 25 - 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