# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4a3965c-3d85-4341-ace3-906e247ca07e/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 Ga2HgS4 / I-4 (82) / materials id 4809](https://mdr.nims.go.jp/datasets/fe1c0ca1-b4a4-43c1-81e3-a4352e95c319) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.181596842671580, 0.000000000000000, 0.097822411970529 ] # b* - [ 0.181596842671580, 0.181596842671580, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.506703670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.506703670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.222606250000000 ] # c points: - symbol: S # 1 coordinates: [ 0.225812020000000, 0.766204120000000, 0.361156830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.733795880000000, 0.725812020000000, 0.138843170000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.266204120000000, 0.274187980000000, 0.138843170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.774187980000000, 0.233795880000000, 0.361156830000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.725812020000000, 0.266204120000000, 0.861156830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.233795880000000, 0.225812020000000, 0.638843170000000 ] mass: 32.065000 reduced_to: 2 - 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symbol: Ga # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Hg # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97born_effective_charge:- # 1 (S) - [ -2.120126870000000, 0.567730150000000, 0.557315340000000 ] - [ 0.383789870000000, -1.855170430000000, 0.273285270000000 ] - [ 0.539453310000000, 0.469515740000000, -1.943093820000000 ]- # 2 (S) - [ -1.855170430000000, -0.383789870000000, 0.273285270000000 ] - [ -0.567730150000000, -2.120126870000000, -0.557315340000000 ] - [ 0.469515740000000, -0.539453310000000, -1.943093820000000 ]- # 3 (S) - [ -1.855170430000000, -0.383789870000000, -0.273285270000000 ] - [ -0.567730150000000, -2.120126870000000, 0.557315340000000 ] - [ -0.469515740000000, 0.539453310000000, -1.943093820000000 ]- # 4 (S) - [ -2.120126870000000, 0.567730150000000, -0.557315340000000 ] - [ 0.383789870000000, -1.855170430000000, -0.273285270000000 ] - [ -0.539453310000000, -0.469515740000000, -1.943093820000000 ]- # 5 (Ga) - [ 2.476271910000000, -0.079188560000000, -0.000000000000000 ] - [ 0.079188560000000, 2.476271910000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.073466260000000 ]- # 6 (Ga) - [ 2.837089600000000, -0.561858300000000, -0.000000000000000 ] - [ 0.561858300000000, 2.837089600000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.514746270000000 ]- # 7 (Hg) - [ 2.637233080000000, 0.273166320000000, 0.000000000000000 ] - [ -0.273166320000000, 2.637233080000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.184162740000000 ]dielectric_constant: - 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