# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a431190-d298-4e5a-99c6-186010e93217/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 Ca(DyS2)2 / I-42d (122) / materials id 35787](https://mdr.nims.go.jp/datasets/2fff96d2-0e8c-4a69-8d08-6bcf1c6bf3ad) ## 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-42d" number: 122 Hall_symbol: "I -4 2bw"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, 1 ]primitive_cell: lattice: - [ -4.118738470000000, 4.118738470000000, 4.123001125000000 ] # a - [ 4.118738470000000, -4.118738470000000, 4.123001125000000 ] # b - [ 4.118738470000000, 4.118738470000000, -4.123001125000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Dy # 3 coordinates: [ 0.875000000000000, 0.252621060000000, 0.877621060000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.002621060000000, 0.125000000000000, 0.377621060000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.375000000000000, 0.997378940000000, 0.122378940000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.747378940000000, 0.625000000000000, 0.622378940000000 ] mass: 162.500000 - symbol: S # 7 coordinates: [ 0.482882380000000, 0.233094310000000, 0.601771210000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.631323100000000, 0.881111170000000, 0.398228790000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.118676900000000, 0.016905690000000, 0.749788070000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.983094310000000, 0.732882380000000, 0.101771210000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.631111170000000, 0.881323100000000, 0.898228790000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.766905690000000, 0.368676900000000, 0.249788070000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.118888830000000, 0.517117620000000, 0.750211930000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.267117620000000, 0.368888830000000, 0.250211930000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.121396394464444, 0.121270886143646 ] # a* - [ 0.121396394464444, 0.000000000000000, 0.121270886143646 ] # b* - [ 0.121396394464444, 0.121396394464444, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.237476940000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.237476940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.246002250000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Dy # 5 coordinates: [ 0.627621060000000, 0.250000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.750000000000000, 0.627621060000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.372378940000000, 0.750000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.750000000000000, 0.872378940000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 8 - symbol: Dy # 9 coordinates: [ 0.127621060000000, 0.750000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 10 coordinates: [ 0.250000000000000, 0.127621060000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 11 coordinates: [ 0.872378940000000, 0.250000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 12 coordinates: [ 0.250000000000000, 0.372378940000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.675991570000000, 0.925779640000000, 0.557102740000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.824008430000000, 0.574220360000000, 0.057102740000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.824008430000000, 0.925779640000000, 0.192897260000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.425779640000000, 0.675991570000000, 0.307102740000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.574220360000000, 0.324008430000000, 0.307102740000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.925779640000000, 0.324008430000000, 0.442897260000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.074220360000000, 0.675991570000000, 0.442897260000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.675991570000000, 0.574220360000000, 0.692897260000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.175991570000000, 0.425779640000000, 0.057102740000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.324008430000000, 0.074220360000000, 0.557102740000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.324008430000000, 0.425779640000000, 0.692897260000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.925779640000000, 0.175991570000000, 0.807102740000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.074220360000000, 0.824008430000000, 0.807102740000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.425779640000000, 0.824008430000000, 0.942897260000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.574220360000000, 0.175991570000000, 0.942897260000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.175991570000000, 0.074220360000000, 0.192897260000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 16.474953880000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.474953880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.246002250000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Dy # 17 coordinates: [ 0.313810530000000, 0.125000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 18 coordinates: [ 0.813810530000000, 0.125000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 19 coordinates: [ 0.313810530000000, 0.625000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 20 coordinates: [ 0.813810530000000, 0.625000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 21 coordinates: [ 0.375000000000000, 0.313810530000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 22 coordinates: [ 0.875000000000000, 0.313810530000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 23 coordinates: [ 0.375000000000000, 0.813810530000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 24 coordinates: [ 0.875000000000000, 0.813810530000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 25 coordinates: [ 0.186189470000000, 0.375000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.686189470000000, 0.375000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 27 coordinates: [ 0.186189470000000, 0.875000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 28 coordinates: [ 0.686189470000000, 0.875000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 29 coordinates: [ 0.375000000000000, 0.436189470000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 30 coordinates: [ 0.875000000000000, 0.436189470000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 31 coordinates: [ 0.375000000000000, 0.936189470000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 32 coordinates: [ 0.875000000000000, 0.936189470000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 29 - 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symbol: Dy # 42 coordinates: [ 0.936189470000000, 0.125000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 43 coordinates: [ 0.436189470000000, 0.625000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 44 coordinates: [ 0.936189470000000, 0.625000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 45 coordinates: [ 0.125000000000000, 0.186189470000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 46 coordinates: [ 0.625000000000000, 0.186189470000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 47 coordinates: [ 0.125000000000000, 0.686189470000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 48 coordinates: [ 0.625000000000000, 0.686189470000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 29 - symbol: S # 49 coordinates: [ 0.337995785000000, 0.462889820000000, 0.557102740000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.837995785000000, 0.462889820000000, 0.557102740000000 ] mass: 32.065000 reduced_to: 49 - 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symbol: S # 78 coordinates: [ 0.837995785000000, 0.287110180000000, 0.692897260000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.337995785000000, 0.787110180000000, 0.692897260000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.837995785000000, 0.787110180000000, 0.692897260000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.087995785000000, 0.212889820000000, 0.057102740000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.587995785000000, 0.212889820000000, 0.057102740000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.087995785000000, 0.712889820000000, 0.057102740000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.587995785000000, 0.712889820000000, 0.057102740000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.162004215000000, 0.037110180000000, 0.557102740000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 86 coordinates: [ 0.662004215000000, 0.037110180000000, 0.557102740000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 87 coordinates: [ 0.162004215000000, 0.537110180000000, 0.557102740000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 88 coordinates: [ 0.662004215000000, 0.537110180000000, 0.557102740000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 89 coordinates: [ 0.162004215000000, 0.212889820000000, 0.692897260000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.662004215000000, 0.212889820000000, 0.692897260000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.162004215000000, 0.712889820000000, 0.692897260000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.662004215000000, 0.712889820000000, 0.692897260000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.462889820000000, 0.087995785000000, 0.807102740000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 94 coordinates: [ 0.962889820000000, 0.087995785000000, 0.807102740000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 95 coordinates: [ 0.462889820000000, 0.587995785000000, 0.807102740000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 96 coordinates: [ 0.962889820000000, 0.587995785000000, 0.807102740000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.037110180000000, 0.412004215000000, 0.807102740000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.537110180000000, 0.412004215000000, 0.807102740000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.037110180000000, 0.912004215000000, 0.807102740000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.537110180000000, 0.912004215000000, 0.807102740000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.212889820000000, 0.412004215000000, 0.942897260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.712889820000000, 0.412004215000000, 0.942897260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.212889820000000, 0.912004215000000, 0.942897260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.712889820000000, 0.912004215000000, 0.942897260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.287110180000000, 0.087995785000000, 0.942897260000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.787110180000000, 0.087995785000000, 0.942897260000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.287110180000000, 0.587995785000000, 0.942897260000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.787110180000000, 0.587995785000000, 0.942897260000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.087995785000000, 0.037110180000000, 0.192897260000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.587995785000000, 0.037110180000000, 0.192897260000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.087995785000000, 0.537110180000000, 0.192897260000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.587995785000000, 0.537110180000000, 0.192897260000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ca) - 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