# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e298c06d-ecc8-4d26-b058-5daa6cc21012/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 Sb2Pb2S5 / Pnma (62) / materials id 504814](https://mdr.nims.go.jp/datasets/b93121d7-2690-422d-979e-92830b7ff268) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 19.614731070000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.964558980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.186071569999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.210536170000000, 0.250000000000000, 0.174924880000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.789463830000000, 0.750000000000000, 0.825075120000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.289463830000000, 0.750000000000000, 0.674924880000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.710536170000000, 0.250000000000000, 0.325075120000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.097925240000000, 0.250000000000000, 0.504695100000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.902074760000000, 0.750000000000000, 0.495304900000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.402074760000000, 0.750000000000000, 0.004695100000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.597925240000000, 0.250000000000000, 0.995304900000000 ] mass: 207.200000 - symbol: Sb # 9 coordinates: [ 0.370793720000000, 0.250000000000000, 0.386976080000000 ] mass: 121.760000 - 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[ 0.000000000000000, 3.964558980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.186071569999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.210536170000000, 0.250000000000000, 0.174924880000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.789463830000000, 0.750000000000000, 0.825075120000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.289463830000000, 0.750000000000000, 0.674924880000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.710536170000000, 0.250000000000000, 0.325075120000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.097925240000000, 0.250000000000000, 0.504695100000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.902074760000000, 0.750000000000000, 0.495304900000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.402074760000000, 0.750000000000000, 0.004695100000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.597925240000000, 0.250000000000000, 0.995304900000000 ] mass: 207.200000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.370793720000000, 0.250000000000000, 0.386976080000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.629206280000000, 0.750000000000000, 0.613023920000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.129206280000000, 0.750000000000000, 0.886976080000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.870793720000000, 0.250000000000000, 0.113023920000000 ] mass: 121.760000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.473727340000000, 0.250000000000000, 0.705451450000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.526272660000000, 0.750000000000000, 0.294548550000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.026272660000000, 0.750000000000000, 0.205451450000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.973727340000000, 0.250000000000000, 0.794548550000000 ] mass: 121.760000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.263697750000000, 0.250000000000000, 0.496487080000000 ] mass: 32.065000 reduced_to: 17 - 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symbol: S # 36 coordinates: [ 0.577768280000000, 0.250000000000000, 0.432825180000000 ] mass: 32.065000 reduced_to: 36supercell: lattice: - [ 19.614731070000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.893676940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.186071569999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.210536170000000, 0.083333333333333, 0.174924880000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.210536170000000, 0.416666666666667, 0.174924880000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.210536170000000, 0.750000000000000, 0.174924880000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.789463830000000, 0.250000000000000, 0.825075120000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.789463830000000, 0.583333333333333, 0.825075120000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 6 coordinates: [ 0.789463830000000, 0.916666666666667, 0.825075120000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 7 coordinates: [ 0.289463830000000, 0.250000000000000, 0.674924880000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.289463830000000, 0.583333333333333, 0.674924880000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 9 coordinates: [ 0.289463830000000, 0.916666666666667, 0.674924880000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 10 coordinates: [ 0.710536170000000, 0.083333333333333, 0.325075120000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.710536170000000, 0.416666666666667, 0.325075120000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 12 coordinates: [ 0.710536170000000, 0.750000000000000, 0.325075120000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 13 coordinates: [ 0.097925240000000, 0.083333333333333, 0.504695100000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.097925240000000, 0.416666666666667, 0.504695100000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.097925240000000, 0.750000000000000, 0.504695100000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.902074760000000, 0.250000000000000, 0.495304900000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.902074760000000, 0.583333333333333, 0.495304900000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 18 coordinates: [ 0.902074760000000, 0.916666666666667, 0.495304900000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 19 coordinates: [ 0.402074760000000, 0.250000000000000, 0.004695100000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.402074760000000, 0.583333333333333, 0.004695100000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.402074760000000, 0.916666666666667, 0.004695100000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 22 coordinates: [ 0.597925240000000, 0.083333333333333, 0.995304900000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.597925240000000, 0.416666666666667, 0.995304900000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 24 coordinates: [ 0.597925240000000, 0.750000000000000, 0.995304900000000 ] mass: 207.200000 reduced_to: 22 - symbol: Sb # 25 coordinates: [ 0.370793720000000, 0.083333333333333, 0.386976080000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.370793720000000, 0.416666666666667, 0.386976080000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.370793720000000, 0.750000000000000, 0.386976080000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.629206280000000, 0.250000000000000, 0.613023920000000 ] mass: 121.760000 reduced_to: 28 - symbol: Sb # 29 coordinates: [ 0.629206280000000, 0.583333333333333, 0.613023920000000 ] mass: 121.760000 reduced_to: 28 - symbol: Sb # 30 coordinates: [ 0.629206280000000, 0.916666666666667, 0.613023920000000 ] mass: 121.760000 reduced_to: 28 - symbol: Sb # 31 coordinates: [ 0.129206280000000, 0.250000000000000, 0.886976080000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.129206280000000, 0.583333333333333, 0.886976080000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 33 coordinates: [ 0.129206280000000, 0.916666666666667, 0.886976080000000 ] mass: 121.760000 reduced_to: 31 - 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