# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ee6e3eb-1e01-4fa2-ad89-079f21d166d0/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 Hg2SO4 / P2/c (13) / materials id 7461](https://mdr.nims.go.jp/datasets/dcb2ad24-f17d-4b77-8cfe-df085d66bb52) ## 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: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.291104640000000, 0.000000000000000, 0.019290540000000 ] # a - [ 0.000000000000000, 4.477355460000000, 0.000000000000000 ] # b - 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symbol: S # 10 coordinates: [ 0.500000000000000, 0.436686010000000, 0.250000000000000 ] mass: 32.065000 - symbol: Hg # 11 coordinates: [ 0.806993520000000, 0.936251310000000, 0.523412270000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.193006480000000, 0.936251310000000, 0.976587730000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.193006480000000, 0.063748690000000, 0.476587730000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.806993520000000, 0.063748690000000, 0.023412270000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.158931963918408, 0.000000000000000, 0.007381045247514 ] # a* - [ 0.000000000000000, 0.223346126733480, 0.000000000000000 ] # b* - [ -0.000365133846110, 0.000000000000000, 0.119078845562676 ] # c*unit_cell: lattice: - [ 6.291104640000000, 0.000000000000000, 0.019290540000000 ] # a - [ 0.000000000000000, 4.477355460000000, 0.000000000000000 ] # b - [ -0.389951110000000, 0.000000000000000, 8.396601520000001 ] # c points: - symbol: O # 1 coordinates: [ 0.497092230000000, 0.233889990000000, 0.395481070000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.502907770000000, 0.233889990000000, 0.104518930000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.502907770000000, 0.766110010000000, 0.604518930000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.497092230000000, 0.766110010000000, 0.895481070000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.302479500000000, 0.610211920000000, 0.239153440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.697520500000000, 0.610211920000000, 0.260846560000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.302479500000000, 0.389788080000000, 0.739153440000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.697520500000000, 0.389788080000000, 0.760846560000000 ] mass: 15.999400 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.500000000000000, 0.563313990000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.436686010000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.806993520000000, 0.936251310000000, 0.523412270000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.193006480000000, 0.936251310000000, 0.976587730000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.193006480000000, 0.063748690000000, 0.476587730000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.806993520000000, 0.063748690000000, 0.023412270000000 ] mass: 200.590000 reduced_to: 14supercell: lattice: - [ 12.582209280000001, 0.000000000000000, 0.038581080000000 ] # a - [ 0.000000000000000, 8.954710920000000, 0.000000000000000 ] # b - [ -0.779902220000000, 0.000000000000000, 16.793203040000002 ] # c points: - symbol: O # 1 coordinates: [ 0.248546115000000, 0.116944995000000, 0.197740535000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.748546115000000, 0.116944995000000, 0.197740535000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 12 coordinates: [ 0.751453885000000, 0.616944995000000, 0.052259465000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.251453885000000, 0.116944995000000, 0.552259465000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.751453885000000, 0.116944995000000, 0.552259465000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.251453885000000, 0.616944995000000, 0.552259465000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.751453885000000, 0.616944995000000, 0.552259465000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.251453885000000, 0.383055005000000, 0.302259465000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.751453885000000, 0.383055005000000, 0.302259465000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.251453885000000, 0.883055005000000, 0.302259465000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.751453885000000, 0.883055005000000, 0.302259465000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: O # 39 coordinates: [ 0.151239750000000, 0.805105960000000, 0.619576720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.651239750000000, 0.805105960000000, 0.619576720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.348760250000000, 0.305105960000000, 0.130423280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.848760250000000, 0.305105960000000, 0.130423280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.348760250000000, 0.805105960000000, 0.130423280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.848760250000000, 0.805105960000000, 0.130423280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.348760250000000, 0.305105960000000, 0.630423280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.848760250000000, 0.305105960000000, 0.630423280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.348760250000000, 0.805105960000000, 0.630423280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.848760250000000, 0.805105960000000, 0.630423280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.151239750000000, 0.194894040000000, 0.369576720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.651239750000000, 0.194894040000000, 0.369576720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.151239750000000, 0.694894040000000, 0.369576720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.651239750000000, 0.694894040000000, 0.369576720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.151239750000000, 0.194894040000000, 0.869576720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.651239750000000, 0.194894040000000, 0.869576720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.151239750000000, 0.694894040000000, 0.869576720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.651239750000000, 0.694894040000000, 0.869576720000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: S # 66 coordinates: [ 0.750000000000000, 0.281656995000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.250000000000000, 0.781656995000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.750000000000000, 0.781656995000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.250000000000000, 0.281656995000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.750000000000000, 0.281656995000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.250000000000000, 0.781656995000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.750000000000000, 0.781656995000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.250000000000000, 0.218343005000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.750000000000000, 0.218343005000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.250000000000000, 0.718343005000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.750000000000000, 0.718343005000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.250000000000000, 0.218343005000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.750000000000000, 0.218343005000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.250000000000000, 0.718343005000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.750000000000000, 0.718343005000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.403496760000000, 0.468125655000000, 0.261706135000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 82 coordinates: [ 0.903496760000000, 0.468125655000000, 0.261706135000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 83 coordinates: [ 0.403496760000000, 0.968125655000000, 0.261706135000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 84 coordinates: [ 0.903496760000000, 0.968125655000000, 0.261706135000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 85 coordinates: [ 0.403496760000000, 0.468125655000000, 0.761706135000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 86 coordinates: [ 0.903496760000000, 0.468125655000000, 0.761706135000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 87 coordinates: [ 0.403496760000000, 0.968125655000000, 0.761706135000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 88 coordinates: [ 0.903496760000000, 0.968125655000000, 0.761706135000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 89 coordinates: [ 0.096503240000000, 0.468125655000000, 0.488293865000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 90 coordinates: [ 0.596503240000000, 0.468125655000000, 0.488293865000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 91 coordinates: [ 0.096503240000000, 0.968125655000000, 0.488293865000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 92 coordinates: [ 0.596503240000000, 0.968125655000000, 0.488293865000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 93 coordinates: [ 0.096503240000000, 0.468125655000000, 0.988293865000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 94 coordinates: [ 0.596503240000000, 0.468125655000000, 0.988293865000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 95 coordinates: [ 0.096503240000000, 0.968125655000000, 0.988293865000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 96 coordinates: [ 0.596503240000000, 0.968125655000000, 0.988293865000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 97 coordinates: [ 0.096503240000000, 0.031874345000000, 0.238293865000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.596503240000000, 0.031874345000000, 0.238293865000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.096503240000000, 0.531874345000000, 0.238293865000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.596503240000000, 0.531874345000000, 0.238293865000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.096503240000000, 0.031874345000000, 0.738293865000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 102 coordinates: [ 0.596503240000000, 0.031874345000000, 0.738293865000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 103 coordinates: [ 0.096503240000000, 0.531874345000000, 0.738293865000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 104 coordinates: [ 0.596503240000000, 0.531874345000000, 0.738293865000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 105 coordinates: [ 0.403496760000000, 0.031874345000000, 0.011706135000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 106 coordinates: [ 0.903496760000000, 0.031874345000000, 0.011706135000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 107 coordinates: [ 0.403496760000000, 0.531874345000000, 0.011706135000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 108 coordinates: [ 0.903496760000000, 0.531874345000000, 0.011706135000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 109 coordinates: [ 0.403496760000000, 0.031874345000000, 0.511706135000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 110 coordinates: [ 0.903496760000000, 0.031874345000000, 0.511706135000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 111 coordinates: [ 0.403496760000000, 0.531874345000000, 0.511706135000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 112 coordinates: [ 0.903496760000000, 0.531874345000000, 0.511706135000000 ] mass: 200.590000 reduced_to: 105born_effective_charge:- # 1 (O) - [ -2.056264160000000, -0.397744200000000, 0.710183170000000 ] - [ -0.233514540000000, -1.795684760000000, 1.094346490000000 ] - [ 0.304487860000000, 1.205028370000000, -2.343236580000000 ]- # 2 (O) - [ -2.056264160000000, 0.397744200000000, 0.710183170000000 ] - [ 0.233514540000000, -1.795684760000000, -1.094346490000000 ] - [ 0.304487860000000, -1.205028370000000, -2.343236580000000 ]- # 3 (O) - [ -2.056264160000000, -0.397744200000000, 0.710183170000000 ] - [ -0.233514540000000, -1.795684760000000, 1.094346490000000 ] - [ 0.304487860000000, 1.205028370000000, -2.343236580000000 ]- # 4 (O) - [ -2.056264160000000, 0.397744200000000, 0.710183170000000 ] - [ 0.233514540000000, -1.795684760000000, -1.094346490000000 ] - [ 0.304487860000000, -1.205028370000000, -2.343236580000000 ]- # 5 (O) - [ -1.926563600000000, 0.975349520000000, 0.041480020000000 ] - [ 0.883887130000000, -1.789676750000000, 0.201070440000000 ] - [ -0.137051830000000, 0.135486080000000, -1.383417800000000 ]- # 6 (O) - [ -1.926563600000000, -0.975349520000000, 0.041480020000000 ] - [ -0.883887130000000, -1.789676750000000, -0.201070440000000 ] - [ -0.137051830000000, -0.135486080000000, -1.383417800000000 ]- # 7 (O) - [ -1.926563600000000, -0.975349520000000, 0.041480020000000 ] - [ -0.883887130000000, -1.789676750000000, -0.201070440000000 ] - [ -0.137051830000000, -0.135486080000000, -1.383417800000000 ]- # 8 (O) - [ -1.926563600000000, 0.975349520000000, 0.041480020000000 ] - [ 0.883887130000000, -1.789676750000000, 0.201070440000000 ] - [ -0.137051830000000, 0.135486080000000, -1.383417800000000 ]- # 9 (S) - [ 3.110884960000000, 0.000000000000000, -1.508975410000000 ] - [ 0.000000000000000, 4.396916870000000, 0.000000000000000 ] - 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