# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8cda031a-8c18-4bed-8845-9c0733afbb84/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 MgCl2 / P-3m1 (164) / materials id 570259](https://mdr.nims.go.jp/datasets/2a61eac6-db1e-4be9-b94b-9e7c22d1b10b) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.617360540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.808680270000000, 3.132726120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.170555930000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Cl # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777613490000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222386510000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.276444658734515, 0.159605398252944, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.319210796505888, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162059952351813 ] # c*unit_cell: lattice: - [ 3.617360540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.808680270000000, 3.132726120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.170555930000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777613490000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222386510000000 ] mass: 35.453000 reduced_to: 3supercell: lattice: - [ 14.469442160000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.234721080000000, 12.530904480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.511667790000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - 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symbol: Cl # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.407462170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 129 coordinates: [ 0.166666667500000, 0.083333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 130 coordinates: [ 0.416666667500000, 0.083333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 131 coordinates: [ 0.666666667500000, 0.083333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 132 coordinates: [ 0.916666667500000, 0.083333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 133 coordinates: [ 0.166666667500000, 0.333333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 134 coordinates: [ 0.416666667500000, 0.333333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 135 coordinates: [ 0.666666667500000, 0.333333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 136 coordinates: [ 0.916666667500000, 0.333333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 137 coordinates: [ 0.166666667500000, 0.583333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 138 coordinates: [ 0.416666667500000, 0.583333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 139 coordinates: [ 0.666666667500000, 0.583333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 140 coordinates: [ 0.916666667500000, 0.583333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 141 coordinates: [ 0.166666667500000, 0.833333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 142 coordinates: [ 0.416666667500000, 0.833333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 143 coordinates: [ 0.666666667500000, 0.833333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 144 coordinates: [ 0.916666667500000, 0.833333332500000, 0.740795503333333 ] mass: 35.453000 reduced_to: 97born_effective_charge:- # 1 (Mg) - [ 2.267062740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.267062740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.395649560000000 ]- # 2 (Cl) - [ -1.133531370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.133531370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.697824780000000 ]- # 3 (Cl) - [ -1.133531370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.133531370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.697824780000000 ]dielectric_constant: - 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