# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b7e8b24e-6ea6-4fe9-8e3d-ed6bb97a142d/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 Cs2HgI4 / P2_1/m (11) / materials id 28421](https://mdr.nims.go.jp/datasets/3001afab-2b7c-4066-868e-ef774df13e94) ## 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_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.769092740000000, 0.000000000000000, -0.026085570000000 ] # a - [ 0.000000000000000, 8.349055870000001, 0.000000000000000 ] # b - [ -3.724431530000000, 0.000000000000000, 10.189680149999999 ] # c points: - symbol: I # 1 coordinates: [ 0.953197810000000, 0.014795620000000, 0.216487170000000 ] mass: 126.904470 - symbol: I # 2 coordinates: [ 0.579302200000000, 0.250000000000000, 0.865650000000000 ] mass: 126.904470 - symbol: I # 3 coordinates: [ 0.361004860000000, 0.750000000000000, 0.555522570000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.638995140000000, 0.250000000000000, 0.444477430000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.953197810000000, 0.485204380000000, 0.216487170000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.420697800000000, 0.750000000000000, 0.134350000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.046802190000000, 0.514795620000000, 0.783512830000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.046802190000000, 0.985204380000000, 0.783512830000000 ] mass: 126.904470 - symbol: Cs # 9 coordinates: [ 0.197859950000000, 0.250000000000000, 0.537229920000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.712120960000000, 0.750000000000000, 0.912287800000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.802140050000000, 0.750000000000000, 0.462770080000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.287879040000000, 0.250000000000000, 0.087712200000000 ] mass: 132.905452 - symbol: Hg # 13 coordinates: [ 0.810073220000000, 0.250000000000000, 0.720067660000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.189926780000000, 0.750000000000000, 0.279932340000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.128873316535090, 0.000000000000000, 0.047104505383219 ] # a* - [ 0.000000000000000, 0.119774021826015, 0.000000000000000 ] # b* - [ 0.000329915548881, 0.000000000000000, 0.098259094803137 ] # c*unit_cell: lattice: - [ 7.769092740000000, 0.000000000000000, -0.026085570000000 ] # a - [ 0.000000000000000, 8.349055870000001, 0.000000000000000 ] # b - [ -3.724431530000000, 0.000000000000000, 10.189680149999999 ] # c points: - symbol: I # 1 coordinates: [ 0.953197810000000, 0.014795620000000, 0.216487170000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.579302200000000, 0.250000000000000, 0.865650000000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.361004860000000, 0.750000000000000, 0.555522570000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.638995140000000, 0.250000000000000, 0.444477430000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.953197810000000, 0.485204380000000, 0.216487170000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.420697800000000, 0.750000000000000, 0.134350000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.046802190000000, 0.514795620000000, 0.783512830000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.046802190000000, 0.985204380000000, 0.783512830000000 ] mass: 126.904470 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.197859950000000, 0.250000000000000, 0.537229920000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.712120960000000, 0.750000000000000, 0.912287800000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.802140050000000, 0.750000000000000, 0.462770080000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.287879040000000, 0.250000000000000, 0.087712200000000 ] mass: 132.905452 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.810073220000000, 0.250000000000000, 0.720067660000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.189926780000000, 0.750000000000000, 0.279932340000000 ] mass: 200.590000 reduced_to: 14supercell: lattice: - [ 15.538185479999999, 0.000000000000000, -0.052171140000000 ] # a - [ 0.000000000000000, 16.698111740000002, 0.000000000000000 ] # b - [ -7.448863060000000, 0.000000000000000, 20.379360299999998 ] # c points: - symbol: I # 1 coordinates: [ 0.476598905000000, 0.007397810000000, 0.108243585000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.976598905000000, 0.007397810000000, 0.108243585000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 3 coordinates: [ 0.476598905000000, 0.507397810000000, 0.108243585000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 4 coordinates: [ 0.976598905000000, 0.507397810000000, 0.108243585000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 5 coordinates: [ 0.476598905000000, 0.007397810000000, 0.608243585000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 6 coordinates: [ 0.976598905000000, 0.007397810000000, 0.608243585000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 7 coordinates: [ 0.476598905000000, 0.507397810000000, 0.608243585000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 8 coordinates: [ 0.976598905000000, 0.507397810000000, 0.608243585000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 9 coordinates: [ 0.289651100000000, 0.125000000000000, 0.432825000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.789651100000000, 0.125000000000000, 0.432825000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 11 coordinates: [ 0.289651100000000, 0.625000000000000, 0.432825000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 12 coordinates: [ 0.789651100000000, 0.625000000000000, 0.432825000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 13 coordinates: [ 0.289651100000000, 0.125000000000000, 0.932825000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 14 coordinates: [ 0.789651100000000, 0.125000000000000, 0.932825000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 15 coordinates: [ 0.289651100000000, 0.625000000000000, 0.932825000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 16 coordinates: [ 0.789651100000000, 0.625000000000000, 0.932825000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 17 coordinates: [ 0.180502430000000, 0.375000000000000, 0.277761285000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.680502430000000, 0.375000000000000, 0.277761285000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.180502430000000, 0.875000000000000, 0.277761285000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.680502430000000, 0.875000000000000, 0.277761285000000 ] mass: 126.904470 reduced_to: 17 - 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symbol: I # 48 coordinates: [ 0.710348900000000, 0.875000000000000, 0.567175000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.023401095000000, 0.257397810000000, 0.391756415000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.523401095000000, 0.257397810000000, 0.391756415000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.023401095000000, 0.757397810000000, 0.391756415000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.523401095000000, 0.757397810000000, 0.391756415000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.023401095000000, 0.257397810000000, 0.891756415000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.523401095000000, 0.257397810000000, 0.891756415000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.023401095000000, 0.757397810000000, 0.891756415000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.523401095000000, 0.757397810000000, 0.891756415000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.023401095000000, 0.492602190000000, 0.391756415000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.523401095000000, 0.492602190000000, 0.391756415000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.023401095000000, 0.992602190000000, 0.391756415000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.523401095000000, 0.992602190000000, 0.391756415000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.023401095000000, 0.492602190000000, 0.891756415000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 62 coordinates: [ 0.523401095000000, 0.492602190000000, 0.891756415000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 63 coordinates: [ 0.023401095000000, 0.992602190000000, 0.891756415000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 64 coordinates: [ 0.523401095000000, 0.992602190000000, 0.891756415000000 ] mass: 126.904470 reduced_to: 57 - symbol: Cs # 65 coordinates: [ 0.098929975000000, 0.125000000000000, 0.268614960000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.598929975000000, 0.125000000000000, 0.268614960000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.098929975000000, 0.625000000000000, 0.268614960000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.598929975000000, 0.625000000000000, 0.268614960000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.098929975000000, 0.125000000000000, 0.768614960000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 70 coordinates: [ 0.598929975000000, 0.125000000000000, 0.768614960000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 71 coordinates: [ 0.098929975000000, 0.625000000000000, 0.768614960000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 72 coordinates: [ 0.598929975000000, 0.625000000000000, 0.768614960000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 73 coordinates: [ 0.356060480000000, 0.375000000000000, 0.456143900000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.856060480000000, 0.375000000000000, 0.456143900000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.356060480000000, 0.875000000000000, 0.456143900000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.856060480000000, 0.875000000000000, 0.456143900000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.356060480000000, 0.375000000000000, 0.956143900000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.856060480000000, 0.375000000000000, 0.956143900000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.356060480000000, 0.875000000000000, 0.956143900000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 80 coordinates: [ 0.856060480000000, 0.875000000000000, 0.956143900000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 81 coordinates: [ 0.401070025000000, 0.375000000000000, 0.231385040000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.901070025000000, 0.375000000000000, 0.231385040000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.401070025000000, 0.875000000000000, 0.231385040000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.901070025000000, 0.875000000000000, 0.231385040000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.401070025000000, 0.375000000000000, 0.731385040000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 86 coordinates: [ 0.901070025000000, 0.375000000000000, 0.731385040000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 87 coordinates: [ 0.401070025000000, 0.875000000000000, 0.731385040000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 88 coordinates: [ 0.901070025000000, 0.875000000000000, 0.731385040000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 89 coordinates: [ 0.143939520000000, 0.125000000000000, 0.043856100000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.643939520000000, 0.125000000000000, 0.043856100000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.143939520000000, 0.625000000000000, 0.043856100000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.643939520000000, 0.625000000000000, 0.043856100000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.143939520000000, 0.125000000000000, 0.543856100000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 94 coordinates: [ 0.643939520000000, 0.125000000000000, 0.543856100000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 95 coordinates: [ 0.143939520000000, 0.625000000000000, 0.543856100000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 96 coordinates: [ 0.643939520000000, 0.625000000000000, 0.543856100000000 ] mass: 132.905452 reduced_to: 89 - symbol: Hg # 97 coordinates: [ 0.405036610000000, 0.125000000000000, 0.360033830000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.905036610000000, 0.125000000000000, 0.360033830000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.405036610000000, 0.625000000000000, 0.360033830000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.905036610000000, 0.625000000000000, 0.360033830000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.405036610000000, 0.125000000000000, 0.860033830000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 102 coordinates: [ 0.905036610000000, 0.125000000000000, 0.860033830000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 103 coordinates: [ 0.405036610000000, 0.625000000000000, 0.860033830000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 104 coordinates: [ 0.905036610000000, 0.625000000000000, 0.860033830000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 105 coordinates: [ 0.094963390000000, 0.375000000000000, 0.139966170000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 106 coordinates: [ 0.594963390000000, 0.375000000000000, 0.139966170000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 107 coordinates: [ 0.094963390000000, 0.875000000000000, 0.139966170000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 108 coordinates: [ 0.594963390000000, 0.875000000000000, 0.139966170000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 109 coordinates: [ 0.094963390000000, 0.375000000000000, 0.639966170000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 110 coordinates: [ 0.594963390000000, 0.375000000000000, 0.639966170000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 111 coordinates: [ 0.094963390000000, 0.875000000000000, 0.639966170000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 112 coordinates: [ 0.594963390000000, 0.875000000000000, 0.639966170000000 ] mass: 200.590000 reduced_to: 105born_effective_charge:- # 1 (I) - [ -1.069978770000000, 0.181321740000000, -0.046018880000000 ] - [ 0.636983400000000, -1.876424220000000, 0.225889930000000 ] - [ -0.040380190000000, 0.063528470000000, -0.906188970000000 ]- # 2 (I) - [ -1.552341990000000, 0.000000000000000, 0.516515680000000 ] - [ 0.000000000000000, -0.725149130000000, 0.000000000000000 ] - [ 0.466243510000000, 0.000000000000000, -1.182175120000000 ]- # 3 (I) - [ -0.989260950000000, 0.000000000000000, -0.196349740000000 ] - [ 0.000000000000000, -0.705485690000000, 0.000000000000000 ] - [ -0.213433440000000, 0.000000000000000, -1.797415040000000 ]- # 4 (I) - [ -0.989260950000000, 0.000000000000000, -0.196349740000000 ] - [ 0.000000000000000, -0.705485690000000, 0.000000000000000 ] - [ -0.213433440000000, 0.000000000000000, -1.797415040000000 ]- # 5 (I) - [ -1.069978770000000, -0.181321740000000, -0.046018880000000 ] - [ -0.636983400000000, -1.876424220000000, -0.225889930000000 ] - [ -0.040380190000000, -0.063528470000000, -0.906188970000000 ]- # 6 (I) - [ -1.552341990000000, 0.000000000000000, 0.516515680000000 ] - [ 0.000000000000000, -0.725149130000000, 0.000000000000000 ] - [ 0.466243510000000, 0.000000000000000, -1.182175120000000 ]- # 7 (I) - [ -1.069978770000000, -0.181321740000000, -0.046018880000000 ] - [ -0.636983400000000, -1.876424220000000, -0.225889930000000 ] - [ -0.040380190000000, -0.063528470000000, -0.906188970000000 ]- # 8 (I) - [ -1.069978770000000, 0.181321740000000, -0.046018880000000 ] - [ 0.636983400000000, -1.876424220000000, 0.225889930000000 ] - [ -0.040380190000000, 0.063528470000000, -0.906188970000000 ]- # 9 (Cs) - [ 1.374804250000000, 0.000000000000000, -0.068698010000000 ] - [ 0.000000000000000, 1.332604760000000, 0.000000000000000 ] - [ -0.013770900000000, 0.000000000000000, 1.201383570000000 ]- # 10 (Cs) - [ 1.323186610000000, 0.000000000000000, 0.013027220000000 ] - [ 0.000000000000000, 1.443801280000000, 0.000000000000000 ] - [ -0.044290080000000, 0.000000000000000, 1.603435540000000 ]- # 11 (Cs) - [ 1.374804250000000, 0.000000000000000, -0.068698010000000 ] - [ 0.000000000000000, 1.332604760000000, 0.000000000000000 ] - [ -0.013770900000000, 0.000000000000000, 1.201383570000000 ]- # 12 (Cs) - [ 1.323186610000000, 0.000000000000000, 0.013027220000000 ] - [ 0.000000000000000, 1.443801280000000, 0.000000000000000 ] - [ -0.044290080000000, 0.000000000000000, 1.603435540000000 ]- # 13 (Hg) - [ 1.983569640000000, 0.000000000000000, -0.172457380000000 ] - [ 0.000000000000000, 2.407077220000000, 0.000000000000000 ] - [ -0.113988700000000, 0.000000000000000, 1.987148990000000 ]- # 14 (Hg) - [ 1.983569640000000, 0.000000000000000, -0.172457380000000 ] - [ 0.000000000000000, 2.407077220000000, 0.000000000000000 ] - [ -0.113988700000000, 0.000000000000000, 1.987148990000000 ]dielectric_constant: - 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