# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/859aa165-a587-43ca-ad9a-d64e823aae01/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 CsNdHgSe3 / Cmcm (63) / materials id 510065](https://mdr.nims.go.jp/datasets/80fa8fc9-b86b-4247-8350-3d973ec73c97) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.155973670000000, -7.901507820000000, 0.000000000000000 ] # a - [ 2.155973670000000, 7.901507820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.152454450000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.540889100000000, 0.459110900000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.459110900000000, 0.540889100000000, 0.250000000000000 ] mass: 200.590000 - symbol: Nd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 - symbol: Cs # 5 coordinates: [ 0.253829910000000, 0.746170090000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.746170090000000, 0.253829910000000, 0.250000000000000 ] mass: 132.905452 - symbol: Se # 7 coordinates: [ 0.624442250000000, 0.375557750000000, 0.951793240000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.375557750000000, 0.624442250000000, 0.048206760000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.375557750000000, 0.624442250000000, 0.451793240000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.624442250000000, 0.375557750000000, 0.548206760000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.934386910000000, 0.065613090000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.065613090000000, 0.934386910000000, 0.250000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.231913778427545, -0.063279061590551, 0.000000000000000 ] # a* - [ 0.231913778427545, 0.063279061590551, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.089666360394774 ] # c*unit_cell: lattice: - [ 4.311947340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.803015640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.152454450000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.459110900000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.040889100000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.500000000000000, 0.959110900000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.000000000000000, 0.540889100000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Nd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 6 - symbol: Cs # 9 coordinates: [ 0.500000000000000, 0.246170090000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.253829910000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 10 - 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symbol: Se # 20 coordinates: [ 0.000000000000000, 0.624442250000000, 0.048206760000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.000000000000000, 0.624442250000000, 0.451793240000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.500000000000000, 0.875557750000000, 0.548206760000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.500000000000000, 0.565613090000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.000000000000000, 0.934386910000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 18supercell: lattice: - [ 12.935842019999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.803015640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.304908900000001 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.459110900000000, 0.375000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.333333333333333, 0.459110900000000, 0.375000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.666666666666667, 0.459110900000000, 0.375000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.000000000000000, 0.459110900000000, 0.875000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.333333333333333, 0.459110900000000, 0.875000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 6 coordinates: [ 0.666666666666667, 0.459110900000000, 0.875000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 7 coordinates: [ 0.166666666666667, 0.040889100000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.500000000000000, 0.040889100000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 9 coordinates: [ 0.833333333333333, 0.040889100000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 10 coordinates: [ 0.166666666666667, 0.040889100000000, 0.625000000000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 11 coordinates: [ 0.500000000000000, 0.040889100000000, 0.625000000000000 ] mass: 200.590000 reduced_to: 7 - 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symbol: Nd # 48 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 31 - symbol: Cs # 49 coordinates: [ 0.166666666666667, 0.246170090000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.500000000000000, 0.246170090000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.833333333333333, 0.246170090000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.166666666666667, 0.246170090000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.500000000000000, 0.246170090000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 54 coordinates: [ 0.833333333333333, 0.246170090000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.253829910000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 56 coordinates: [ 0.333333333333333, 0.253829910000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 57 coordinates: [ 0.666666666666667, 0.253829910000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 58 coordinates: [ 0.000000000000000, 0.253829910000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 59 coordinates: [ 0.333333333333333, 0.253829910000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 60 coordinates: [ 0.666666666666667, 0.253829910000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.746170090000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 62 coordinates: [ 0.333333333333333, 0.746170090000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 63 coordinates: [ 0.666666666666667, 0.746170090000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 64 coordinates: [ 0.000000000000000, 0.746170090000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 65 coordinates: [ 0.333333333333333, 0.746170090000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 66 coordinates: [ 0.666666666666667, 0.746170090000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 67 coordinates: [ 0.166666666666667, 0.753829910000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 68 coordinates: [ 0.500000000000000, 0.753829910000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 69 coordinates: [ 0.833333333333333, 0.753829910000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 70 coordinates: [ 0.166666666666667, 0.753829910000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 71 coordinates: [ 0.500000000000000, 0.753829910000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 72 coordinates: [ 0.833333333333333, 0.753829910000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.375557750000000, 0.475896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.333333333333333, 0.375557750000000, 0.475896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.666666666666667, 0.375557750000000, 0.475896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.375557750000000, 0.975896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.375557750000000, 0.975896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.375557750000000, 0.975896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.166666666666667, 0.124442250000000, 0.024103380000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.500000000000000, 0.124442250000000, 0.024103380000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.833333333333333, 0.124442250000000, 0.024103380000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.166666666666667, 0.124442250000000, 0.524103380000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.500000000000000, 0.124442250000000, 0.524103380000000 ] mass: 78.960000 reduced_to: 79 - 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symbol: Se # 102 coordinates: [ 0.666666666666667, 0.065613090000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.166666666666667, 0.434386910000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.500000000000000, 0.434386910000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.833333333333333, 0.434386910000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.166666666666667, 0.434386910000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.500000000000000, 0.434386910000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.833333333333333, 0.434386910000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.166666666666667, 0.875557750000000, 0.475896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.500000000000000, 0.875557750000000, 0.475896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.833333333333333, 0.875557750000000, 0.475896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.166666666666667, 0.875557750000000, 0.975896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 113 coordinates: [ 0.500000000000000, 0.875557750000000, 0.975896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 114 coordinates: [ 0.833333333333333, 0.875557750000000, 0.975896620000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 115 coordinates: [ 0.000000000000000, 0.624442250000000, 0.024103380000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 116 coordinates: [ 0.333333333333333, 0.624442250000000, 0.024103380000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 117 coordinates: [ 0.666666666666667, 0.624442250000000, 0.024103380000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 118 coordinates: [ 0.000000000000000, 0.624442250000000, 0.524103380000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 119 coordinates: [ 0.333333333333333, 0.624442250000000, 0.524103380000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 120 coordinates: [ 0.666666666666667, 0.624442250000000, 0.524103380000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 121 coordinates: [ 0.000000000000000, 0.624442250000000, 0.225896620000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 122 coordinates: [ 0.333333333333333, 0.624442250000000, 0.225896620000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 123 coordinates: [ 0.666666666666667, 0.624442250000000, 0.225896620000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 124 coordinates: [ 0.000000000000000, 0.624442250000000, 0.725896620000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 125 coordinates: [ 0.333333333333333, 0.624442250000000, 0.725896620000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 126 coordinates: [ 0.666666666666667, 0.624442250000000, 0.725896620000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 127 coordinates: [ 0.166666666666667, 0.875557750000000, 0.274103380000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 128 coordinates: [ 0.500000000000000, 0.875557750000000, 0.274103380000000 ] mass: 78.960000 reduced_to: 91 - 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