# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c331b6f3-e59e-4e3d-8bd7-94532b3f99bb/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 Ag2HgI4 / P-42m (111) / materials id 570256](https://mdr.nims.go.jp/datasets/df6e2ccc-6b03-4db5-ba82-21b157b9b8b7) ## 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: "P-42m" number: 111 Hall_symbol: "P -4 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.317878370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.317878370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.272102659999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Hg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: I # 4 coordinates: [ 0.268444210000000, 0.731555790000000, 0.236144210000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.268444210000000, 0.268444210000000, 0.763855790000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.731555790000000, 0.268444210000000, 0.236144210000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.731555790000000, 0.731555790000000, 0.763855790000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.158280983177585, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.158280983177585, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.159436165861482 ] # c*unit_cell: lattice: - [ 6.317878370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.317878370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.272102660000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.268444210000000, 0.731555790000000, 0.236144210000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.268444210000000, 0.268444210000000, 0.763855790000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.731555790000000, 0.268444210000000, 0.236144210000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.731555790000000, 0.731555790000000, 0.763855790000000 ] mass: 126.904470 reduced_to: 7supercell: lattice: - [ 12.635756740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.635756740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.816307979999998 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.166666666666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.166666666666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.166666666666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.166666666666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.833333333333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.833333333333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.833333333333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.833333333333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.166666666666667 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.166666666666667 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.166666666666667 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.166666666666667 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.833333333333333 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.833333333333333 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.833333333333333 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.833333333333333 ] mass: 107.868200 reduced_to: 13 - symbol: Hg # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 25 - symbol: I # 37 coordinates: [ 0.134222105000000, 0.365777895000000, 0.078714736666667 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.634222105000000, 0.365777895000000, 0.078714736666667 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.134222105000000, 0.865777895000000, 0.078714736666667 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.634222105000000, 0.865777895000000, 0.078714736666667 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.134222105000000, 0.365777895000000, 0.412048070000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 42 coordinates: [ 0.634222105000000, 0.365777895000000, 0.412048070000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 43 coordinates: [ 0.134222105000000, 0.865777895000000, 0.412048070000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 44 coordinates: [ 0.634222105000000, 0.865777895000000, 0.412048070000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 45 coordinates: [ 0.134222105000000, 0.365777895000000, 0.745381403333333 ] mass: 126.904470 reduced_to: 37 - symbol: I # 46 coordinates: [ 0.634222105000000, 0.365777895000000, 0.745381403333333 ] mass: 126.904470 reduced_to: 37 - symbol: I # 47 coordinates: [ 0.134222105000000, 0.865777895000000, 0.745381403333333 ] mass: 126.904470 reduced_to: 37 - symbol: I # 48 coordinates: [ 0.634222105000000, 0.865777895000000, 0.745381403333333 ] mass: 126.904470 reduced_to: 37 - symbol: I # 49 coordinates: [ 0.134222105000000, 0.134222105000000, 0.254618596666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.634222105000000, 0.134222105000000, 0.254618596666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.134222105000000, 0.634222105000000, 0.254618596666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.634222105000000, 0.634222105000000, 0.254618596666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.134222105000000, 0.134222105000000, 0.587951930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.634222105000000, 0.134222105000000, 0.587951930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.134222105000000, 0.634222105000000, 0.587951930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.634222105000000, 0.634222105000000, 0.587951930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.134222105000000, 0.134222105000000, 0.921285263333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.634222105000000, 0.134222105000000, 0.921285263333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.134222105000000, 0.634222105000000, 0.921285263333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.634222105000000, 0.634222105000000, 0.921285263333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.365777895000000, 0.134222105000000, 0.078714736666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.865777895000000, 0.134222105000000, 0.078714736666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.365777895000000, 0.634222105000000, 0.078714736666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.865777895000000, 0.634222105000000, 0.078714736666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.365777895000000, 0.134222105000000, 0.412048070000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.865777895000000, 0.134222105000000, 0.412048070000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.365777895000000, 0.634222105000000, 0.412048070000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 68 coordinates: [ 0.865777895000000, 0.634222105000000, 0.412048070000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 69 coordinates: [ 0.365777895000000, 0.134222105000000, 0.745381403333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 70 coordinates: [ 0.865777895000000, 0.134222105000000, 0.745381403333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 71 coordinates: [ 0.365777895000000, 0.634222105000000, 0.745381403333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 72 coordinates: [ 0.865777895000000, 0.634222105000000, 0.745381403333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 73 coordinates: [ 0.365777895000000, 0.365777895000000, 0.254618596666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.865777895000000, 0.365777895000000, 0.254618596666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.365777895000000, 0.865777895000000, 0.254618596666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.865777895000000, 0.865777895000000, 0.254618596666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.365777895000000, 0.365777895000000, 0.587951930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.865777895000000, 0.365777895000000, 0.587951930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.365777895000000, 0.865777895000000, 0.587951930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.865777895000000, 0.865777895000000, 0.587951930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.365777895000000, 0.365777895000000, 0.921285263333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 82 coordinates: [ 0.865777895000000, 0.365777895000000, 0.921285263333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 83 coordinates: [ 0.365777895000000, 0.865777895000000, 0.921285263333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 84 coordinates: [ 0.865777895000000, 0.865777895000000, 0.921285263333333 ] mass: 126.904470 reduced_to: 73born_effective_charge:- # 1 (Ag) - [ 1.432301710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.282791130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.289505280000000 ]- # 2 (Ag) - [ 1.282791130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.432301710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.289505280000000 ]- # 3 (Hg) - [ 2.654642740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.654642740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.756824610000000 ]- # 4 (I) - [ -1.342433890000000, 0.125031480000000, -0.537193320000000 ] - [ 0.125031480000000, -1.342433890000000, 0.537193320000000 ] - [ -0.683072360000000, 0.683072360000000, -1.333958790000000 ]- # 5 (I) - [ -1.342433890000000, -0.125031480000000, 0.537193320000000 ] - [ -0.125031480000000, -1.342433890000000, 0.537193320000000 ] - [ 0.683072360000000, 0.683072360000000, -1.333958790000000 ]- # 6 (I) - [ -1.342433890000000, 0.125031480000000, 0.537193320000000 ] - [ 0.125031480000000, -1.342433890000000, -0.537193320000000 ] - [ 0.683072360000000, -0.683072360000000, -1.333958790000000 ]- # 7 (I) - [ -1.342433890000000, -0.125031480000000, -0.537193320000000 ] - [ -0.125031480000000, -1.342433890000000, -0.537193320000000 ] - [ -0.683072360000000, -0.683072360000000, -1.333958790000000 ]dielectric_constant: - 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