# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e346aea-85ed-43f3-8b63-54062f726045/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 HgI2 / I4_1/acd (142) / materials id 583213](https://mdr.nims.go.jp/datasets/c611e3a9-2350-4bfe-8555-86a394c11ffc) ## 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: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Hg # 9 coordinates: [ 0.936068600000000, 0.188554830000000, 0.999254530000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.436068600000000, 0.436814070000000, 0.747513770000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.438554830000000, 0.686068600000000, 0.499254530000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.689300300000000, 0.688554830000000, 0.252486230000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.313931400000000, 0.813185930000000, 0.752486230000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.311445170000000, 0.563931400000000, 0.000745470000000 ] mass: 200.590000 - symbol: Hg # 15 coordinates: [ 0.060699700000000, 0.561445170000000, 0.247513770000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.063185930000000, 0.063931400000000, 0.252486230000000 ] mass: 200.590000 - symbol: I # 17 coordinates: [ 0.125000000000000, 0.145169280000000, 0.520169280000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.354830720000000, 0.375000000000000, 0.479830720000000 ] mass: 126.904470 - 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symbol: I # 96 coordinates: [ 0.499236500000000, 0.266721510000000, 0.250414430000000 ] mass: 126.904470 reduced_to: 64supercell: lattice: - [ 12.351979320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.351979320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.912712039999999 ] # c points: - symbol: Hg # 1 coordinates: [ 0.874129620000000, 0.126615850000000, 0.062684450000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.126615850000000, 0.374129620000000, 0.812684450000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.873384150000000, 0.874129620000000, 0.937315550000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.373384150000000, 0.625870380000000, 0.937315550000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.625870380000000, 0.873384150000000, 0.687315550000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.373384150000000, 0.874129620000000, 0.812684450000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.374129620000000, 0.126615850000000, 0.687315550000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.626615850000000, 0.125870380000000, 0.812684450000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.125870380000000, 0.873384150000000, 0.062684450000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.374129620000000, 0.373384150000000, 0.062684450000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.873384150000000, 0.625870380000000, 0.812684450000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.625870380000000, 0.626615850000000, 0.062684450000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.125870380000000, 0.626615850000000, 0.687315550000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.626615850000000, 0.374129620000000, 0.937315550000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.874129620000000, 0.373384150000000, 0.687315550000000 ] mass: 200.590000 reduced_to: 15 - 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