# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2131cc9a-79f9-4ade-b298-c9df23737189/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 Na2Hg3S4 / Pbca (61) / materials id 505121](https://mdr.nims.go.jp/datasets/fd723aff-2117-4c87-a056-1c82e6c2a199) ## 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, 2 ]primitive_cell: lattice: - [ 7.291499540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.970008220000000, 0.000000000000000 ] # b - 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symbol: Hg # 10 coordinates: [ 0.769980410000000, 0.197139720000000, 0.220122410000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.230019590000000, 0.697139720000000, 0.279877590000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.730019590000000, 0.802860280000000, 0.720122410000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.730019590000000, 0.697139720000000, 0.220122410000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.230019590000000, 0.802860280000000, 0.779877590000000 ] mass: 200.590000 - symbol: Hg # 15 coordinates: [ 0.769980410000000, 0.302860280000000, 0.720122410000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.269980410000000, 0.197139720000000, 0.279877590000000 ] mass: 200.590000 - symbol: Hg # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: S # 21 coordinates: [ 0.736005940000000, 0.479935530000000, 0.664296350000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.236005940000000, 0.020064470000000, 0.335703650000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.763994060000000, 0.520064470000000, 0.164296350000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.263994060000000, 0.979935530000000, 0.835703650000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.263994060000000, 0.520064470000000, 0.335703650000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.763994060000000, 0.979935530000000, 0.664296350000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.236005940000000, 0.479935530000000, 0.835703650000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.736005940000000, 0.020064470000000, 0.164296350000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.513708970000000, 0.724783510000000, 0.905250380000000 ] mass: 32.065000 - 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[ 0.000000000000000, 13.970008220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.137782189999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.436284440000000, 0.607003370000000, 0.615487210000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.936284440000000, 0.892996630000000, 0.384512790000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.063715560000000, 0.392996630000000, 0.115487210000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.563715560000000, 0.107003370000000, 0.884512790000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.563715560000000, 0.392996630000000, 0.384512790000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.063715560000000, 0.107003370000000, 0.615487210000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.936284440000000, 0.607003370000000, 0.884512790000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.436284440000000, 0.892996630000000, 0.115487210000000 ] mass: 22.989769 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.269980410000000, 0.302860280000000, 0.779877590000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.769980410000000, 0.197139720000000, 0.220122410000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.230019590000000, 0.697139720000000, 0.279877590000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.730019590000000, 0.802860280000000, 0.720122410000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.730019590000000, 0.697139720000000, 0.220122410000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.230019590000000, 0.802860280000000, 0.779877590000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.769980410000000, 0.302860280000000, 0.720122410000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.269980410000000, 0.197139720000000, 0.279877590000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 17 - 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symbol: S # 27 coordinates: [ 0.236005940000000, 0.479935530000000, 0.835703650000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.736005940000000, 0.020064470000000, 0.164296350000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.513708970000000, 0.724783510000000, 0.905250380000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.013708970000000, 0.775216490000000, 0.094749620000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.986291030000000, 0.275216490000000, 0.405250380000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.486291030000000, 0.224783510000000, 0.594749620000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.486291030000000, 0.275216490000000, 0.094749620000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.986291030000000, 0.224783510000000, 0.905250380000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.013708970000000, 0.724783510000000, 0.594749620000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.513708970000000, 0.775216490000000, 0.405250380000000 ] mass: 32.065000 reduced_to: 36supercell: lattice: - [ 14.582999080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.970008220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.275564379999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.218142220000000, 0.607003370000000, 0.307743605000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.718142220000000, 0.607003370000000, 0.307743605000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.218142220000000, 0.607003370000000, 0.807743605000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.718142220000000, 0.607003370000000, 0.807743605000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.468142220000000, 0.892996630000000, 0.192256395000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.968142220000000, 0.892996630000000, 0.192256395000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.468142220000000, 0.892996630000000, 0.692256395000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.968142220000000, 0.892996630000000, 0.692256395000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.031857780000000, 0.392996630000000, 0.057743605000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.531857780000000, 0.392996630000000, 0.057743605000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.031857780000000, 0.392996630000000, 0.557743605000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.531857780000000, 0.392996630000000, 0.557743605000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.281857780000000, 0.107003370000000, 0.442256395000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.781857780000000, 0.107003370000000, 0.442256395000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.281857780000000, 0.107003370000000, 0.942256395000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.781857780000000, 0.107003370000000, 0.942256395000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.281857780000000, 0.392996630000000, 0.192256395000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.781857780000000, 0.392996630000000, 0.192256395000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.281857780000000, 0.392996630000000, 0.692256395000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.781857780000000, 0.392996630000000, 0.692256395000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.031857780000000, 0.107003370000000, 0.307743605000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.531857780000000, 0.107003370000000, 0.307743605000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.031857780000000, 0.107003370000000, 0.807743605000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.531857780000000, 0.107003370000000, 0.807743605000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.468142220000000, 0.607003370000000, 0.442256395000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.968142220000000, 0.607003370000000, 0.442256395000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.468142220000000, 0.607003370000000, 0.942256395000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.968142220000000, 0.607003370000000, 0.942256395000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.218142220000000, 0.892996630000000, 0.057743605000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.718142220000000, 0.892996630000000, 0.057743605000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.218142220000000, 0.892996630000000, 0.557743605000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.718142220000000, 0.892996630000000, 0.557743605000000 ] mass: 22.989769 reduced_to: 29 - symbol: Hg # 33 coordinates: [ 0.134990205000000, 0.302860280000000, 0.389938795000000 ] mass: 200.590000 reduced_to: 33 - 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