# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0452d219-aca8-472d-80b5-3d853c1018b4/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 HgS / P3_121 (152) / materials id 634](https://mdr.nims.go.jp/datasets/f37d7f06-3a9b-41cb-a85e-029b8ad05018) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.110968200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.055484100000000, 3.560202890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.395853130000001 ] # c points: - symbol: S # 1 coordinates: [ 0.508706290000000, 0.508706290000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.491293710000000, 0.166666670000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.491293710000000, 0.000000000000000, 0.833333330000000 ] mass: 32.065000 - symbol: Hg # 4 coordinates: [ 0.698933290000000, 0.698933290000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.000000000000000, 0.301066710000000, 0.666666670000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.301066710000000, 0.000000000000000, 0.333333330000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.243251699198257, 0.140441434223992, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.280882868447983, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106429930966790 ] # c*unit_cell: lattice: - [ 4.110968200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.055484100000000, 3.560202890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.395853130000001 ] # c points: - symbol: S # 1 coordinates: [ 0.508706290000000, 0.508706290000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.491293710000000, 0.166666670000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.491293710000000, 0.000000000000000, 0.833333330000000 ] mass: 32.065000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.698933290000000, 0.698933290000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.000000000000000, 0.301066710000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.301066710000000, 0.000000000000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 6supercell: lattice: - [ 12.332904600000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.166452300000000, 10.680608670000000, 0.000000000000000 ] # b - 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symbol: S # 54 coordinates: [ 0.830431236666667, 0.666666666666667, 0.916666665000000 ] mass: 32.065000 reduced_to: 37 - symbol: Hg # 55 coordinates: [ 0.232977763333333, 0.232977763333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 56 coordinates: [ 0.566311096666667, 0.232977763333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 57 coordinates: [ 0.899644430000000, 0.232977763333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 58 coordinates: [ 0.232977763333333, 0.566311096666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 59 coordinates: [ 0.566311096666667, 0.566311096666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 60 coordinates: [ 0.899644430000000, 0.566311096666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 61 coordinates: [ 0.232977763333333, 0.899644430000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 62 coordinates: [ 0.566311096666667, 0.899644430000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 63 coordinates: [ 0.899644430000000, 0.899644430000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 64 coordinates: [ 0.232977763333333, 0.232977763333333, 0.500000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 65 coordinates: [ 0.566311096666667, 0.232977763333333, 0.500000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 66 coordinates: [ 0.899644430000000, 0.232977763333333, 0.500000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 67 coordinates: [ 0.232977763333333, 0.566311096666667, 0.500000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 68 coordinates: [ 0.566311096666667, 0.566311096666667, 0.500000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 69 coordinates: [ 0.899644430000000, 0.566311096666667, 0.500000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 70 coordinates: [ 0.232977763333333, 0.899644430000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 71 coordinates: [ 0.566311096666667, 0.899644430000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 72 coordinates: [ 0.899644430000000, 0.899644430000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 73 coordinates: [ 0.000000000000000, 0.100355570000000, 0.333333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.333333333333333, 0.100355570000000, 0.333333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.666666666666667, 0.100355570000000, 0.333333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.000000000000000, 0.433688903333333, 0.333333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.333333333333333, 0.433688903333333, 0.333333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 78 coordinates: [ 0.666666666666667, 0.433688903333333, 0.333333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 79 coordinates: [ 0.000000000000000, 0.767022236666667, 0.333333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.333333333333333, 0.767022236666667, 0.333333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.666666666666667, 0.767022236666667, 0.333333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 82 coordinates: [ 0.000000000000000, 0.100355570000000, 0.833333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 83 coordinates: [ 0.333333333333333, 0.100355570000000, 0.833333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 84 coordinates: [ 0.666666666666667, 0.100355570000000, 0.833333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 85 coordinates: [ 0.000000000000000, 0.433688903333333, 0.833333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 86 coordinates: [ 0.333333333333333, 0.433688903333333, 0.833333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 87 coordinates: [ 0.666666666666667, 0.433688903333333, 0.833333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 88 coordinates: [ 0.000000000000000, 0.767022236666667, 0.833333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 89 coordinates: [ 0.333333333333333, 0.767022236666667, 0.833333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 90 coordinates: [ 0.666666666666667, 0.767022236666667, 0.833333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 91 coordinates: [ 0.100355570000000, 0.000000000000000, 0.166666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 92 coordinates: [ 0.433688903333333, 0.000000000000000, 0.166666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 93 coordinates: [ 0.767022236666667, 0.000000000000000, 0.166666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 94 coordinates: [ 0.100355570000000, 0.333333333333333, 0.166666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 95 coordinates: [ 0.433688903333333, 0.333333333333333, 0.166666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 96 coordinates: [ 0.767022236666667, 0.333333333333333, 0.166666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 97 coordinates: [ 0.100355570000000, 0.666666666666667, 0.166666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 98 coordinates: [ 0.433688903333333, 0.666666666666667, 0.166666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 99 coordinates: [ 0.767022236666667, 0.666666666666667, 0.166666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 100 coordinates: [ 0.100355570000000, 0.000000000000000, 0.666666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 101 coordinates: [ 0.433688903333333, 0.000000000000000, 0.666666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 102 coordinates: [ 0.767022236666667, 0.000000000000000, 0.666666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 103 coordinates: [ 0.100355570000000, 0.333333333333333, 0.666666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 104 coordinates: [ 0.433688903333333, 0.333333333333333, 0.666666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 105 coordinates: [ 0.767022236666667, 0.333333333333333, 0.666666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 106 coordinates: [ 0.100355570000000, 0.666666666666667, 0.666666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 107 coordinates: [ 0.433688903333333, 0.666666666666667, 0.666666665000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 108 coordinates: [ 0.767022236666667, 0.666666666666667, 0.666666665000000 ] mass: 200.590000 reduced_to: 91born_effective_charge:- # 1 (S) - [ -2.308520000000000, 0.372023070000000, -0.218121130000000 ] - [ 0.372023060000000, -1.878944770000000, 0.125932290000000 ] - [ -0.291718550000000, 0.168423780000000, -2.472619480000000 ]- # 2 (S) - [ -2.308520002583749, -0.372023057390179, 0.218121127132862 ] - [ -0.372023069626364, -1.878944767416250, 0.125932294966029 ] - [ 0.291718547300587, 0.168423784675520, -2.472619480000000 ]- # 3 (S) - [ -1.664157152416250, 0.000000004067318, 0.000000002867138 ] - [ -0.000000007050775, -2.523307617583750, -0.251864584966029 ] - [ 0.000000002699413, -0.336847564675520, -2.472619480000000 ]- # 4 (Hg) - [ 2.299990640000000, -0.357249770000000, -0.147508150000000 ] - [ -0.357249770000000, 1.887474140000000, 0.085163870000000 ] - [ 0.346363080000000, -0.199972820000000, 2.472619480000000 ]- # 5 (Hg) - [ 2.299990641316147, 0.357249768166429, 0.147508149793764 ] - 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