# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e746f67b-238e-4e15-a506-7bdcfabbffb5/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 MgH2 / Pbcn (60) / materials id 23711](https://mdr.nims.go.jp/datasets/f0ace956-84b0-482a-913c-955f2540efc7) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.471444759999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.385287710000000, 0.000000000000000 ] # b - 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symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.170060430000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.670060430000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.829939570000000, 0.750000000000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ 0.223641362842197, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.185691100243927, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.204569282822011 ] # c*unit_cell: lattice: - [ 4.471444760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.385287710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.888319430000000 ] # c points: - symbol: H # 1 coordinates: [ 0.230124410000000, 0.394461580000000, 0.421268760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.730124410000000, 0.105538420000000, 0.578731240000000 ] mass: 1.007940 reduced_to: 2 - 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symbol: Mg # 97 coordinates: [ 0.000000000000000, 0.164969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 98 coordinates: [ 0.333333333333333, 0.164969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 99 coordinates: [ 0.666666666666667, 0.164969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 100 coordinates: [ 0.000000000000000, 0.664969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 101 coordinates: [ 0.333333333333333, 0.664969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 102 coordinates: [ 0.666666666666667, 0.664969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 103 coordinates: [ 0.000000000000000, 0.164969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 104 coordinates: [ 0.333333333333333, 0.164969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 105 coordinates: [ 0.666666666666667, 0.164969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 106 coordinates: [ 0.000000000000000, 0.664969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 107 coordinates: [ 0.333333333333333, 0.664969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 108 coordinates: [ 0.666666666666667, 0.664969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 109 coordinates: [ 0.166666666666667, 0.085030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 110 coordinates: [ 0.500000000000000, 0.085030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 111 coordinates: [ 0.833333333333333, 0.085030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 112 coordinates: [ 0.166666666666667, 0.585030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 113 coordinates: [ 0.500000000000000, 0.585030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 114 coordinates: [ 0.833333333333333, 0.585030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 115 coordinates: [ 0.166666666666667, 0.085030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 116 coordinates: [ 0.500000000000000, 0.085030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 117 coordinates: [ 0.833333333333333, 0.085030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 118 coordinates: [ 0.166666666666667, 0.585030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 119 coordinates: [ 0.500000000000000, 0.585030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 120 coordinates: [ 0.833333333333333, 0.585030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 121 coordinates: [ 0.000000000000000, 0.335030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 122 coordinates: [ 0.333333333333333, 0.335030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 123 coordinates: [ 0.666666666666667, 0.335030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 124 coordinates: [ 0.000000000000000, 0.835030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 125 coordinates: [ 0.333333333333333, 0.835030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 126 coordinates: [ 0.666666666666667, 0.835030215000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 127 coordinates: [ 0.000000000000000, 0.335030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 128 coordinates: [ 0.333333333333333, 0.335030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 129 coordinates: [ 0.666666666666667, 0.335030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 130 coordinates: [ 0.000000000000000, 0.835030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 131 coordinates: [ 0.333333333333333, 0.835030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 132 coordinates: [ 0.666666666666667, 0.835030215000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 121 - symbol: Mg # 133 coordinates: [ 0.166666666666667, 0.414969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 133 - symbol: Mg # 134 coordinates: [ 0.500000000000000, 0.414969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 133 - symbol: Mg # 135 coordinates: [ 0.833333333333333, 0.414969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 133 - symbol: Mg # 136 coordinates: [ 0.166666666666667, 0.914969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 133 - symbol: Mg # 137 coordinates: [ 0.500000000000000, 0.914969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 133 - symbol: Mg # 138 coordinates: [ 0.833333333333333, 0.914969785000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 133 - symbol: Mg # 139 coordinates: [ 0.166666666666667, 0.414969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 133 - symbol: Mg # 140 coordinates: [ 0.500000000000000, 0.414969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 133 - symbol: Mg # 141 coordinates: [ 0.833333333333333, 0.414969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 133 - symbol: Mg # 142 coordinates: [ 0.166666666666667, 0.914969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 133 - symbol: Mg # 143 coordinates: [ 0.500000000000000, 0.914969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 133 - symbol: Mg # 144 coordinates: [ 0.833333333333333, 0.914969785000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 133born_effective_charge:- # 1 (H) - [ -0.919938240000000, 0.162424110000000, 0.114815380000000 ] - [ 0.175365410000000, -0.961248300000000, 0.020997810000000 ] - [ 0.106094540000000, 0.016537650000000, -0.961772820000000 ]- # 2 (H) - [ -0.919938240000000, -0.162424110000000, -0.114815380000000 ] - [ -0.175365410000000, -0.961248300000000, 0.020997810000000 ] - [ -0.106094540000000, 0.016537650000000, -0.961772820000000 ]- # 3 (H) - [ -0.919938240000000, 0.162424110000000, -0.114815380000000 ] - [ 0.175365410000000, -0.961248300000000, -0.020997810000000 ] - [ -0.106094540000000, -0.016537650000000, -0.961772820000000 ]- # 4 (H) - 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