# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/949abdf0-c23e-4303-a419-de9cd3082d9b/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 ErSeI / Pmmn (59) / materials id 28458](https://mdr.nims.go.jp/datasets/8c698b20-8192-4bdb-b90c-1af078ebf7d6) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.124092240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.539987909999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.109803890000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.910764740000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089235260000000 ] mass: 78.960000 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642775100000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.357224900000000 ] mass: 126.904470 - symbol: Er # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.879603710000000 ] mass: 167.259000 - symbol: Er # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.120396290000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.242477602780291, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.180505809082172, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109771847130290 ] # c*unit_cell: lattice: - [ 4.124092240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.539987910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.109803890000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.910764740000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089235260000000 ] mass: 78.960000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642775100000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.357224900000000 ] mass: 126.904470 reduced_to: 4 - symbol: Er # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.879603710000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.120396290000000 ] mass: 167.259000 reduced_to: 6supercell: lattice: - [ 16.496368960000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.619963729999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.219607780000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.125000000000000, 0.166666666666667, 0.455382370000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.375000000000000, 0.166666666666667, 0.455382370000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.625000000000000, 0.166666666666667, 0.455382370000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.875000000000000, 0.166666666666667, 0.455382370000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.125000000000000, 0.500000000000000, 0.455382370000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.375000000000000, 0.500000000000000, 0.455382370000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.625000000000000, 0.500000000000000, 0.455382370000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.875000000000000, 0.500000000000000, 0.455382370000000 ] mass: 78.960000 reduced_to: 1 - 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symbol: Er # 99 coordinates: [ 0.625000000000000, 0.000000000000000, 0.439801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 100 coordinates: [ 0.875000000000000, 0.000000000000000, 0.439801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 101 coordinates: [ 0.125000000000000, 0.333333333333333, 0.439801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 102 coordinates: [ 0.375000000000000, 0.333333333333333, 0.439801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 103 coordinates: [ 0.625000000000000, 0.333333333333333, 0.439801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 104 coordinates: [ 0.875000000000000, 0.333333333333333, 0.439801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 105 coordinates: [ 0.125000000000000, 0.666666666666667, 0.439801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 106 coordinates: [ 0.375000000000000, 0.666666666666667, 0.439801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 107 coordinates: [ 0.625000000000000, 0.666666666666667, 0.439801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 108 coordinates: [ 0.875000000000000, 0.666666666666667, 0.439801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 109 coordinates: [ 0.125000000000000, 0.000000000000000, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 110 coordinates: [ 0.375000000000000, 0.000000000000000, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 111 coordinates: [ 0.625000000000000, 0.000000000000000, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 112 coordinates: [ 0.875000000000000, 0.000000000000000, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 113 coordinates: [ 0.125000000000000, 0.333333333333333, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 114 coordinates: [ 0.375000000000000, 0.333333333333333, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 115 coordinates: [ 0.625000000000000, 0.333333333333333, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 116 coordinates: [ 0.875000000000000, 0.333333333333333, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 117 coordinates: [ 0.125000000000000, 0.666666666666667, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 118 coordinates: [ 0.375000000000000, 0.666666666666667, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 119 coordinates: [ 0.625000000000000, 0.666666666666667, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 120 coordinates: [ 0.875000000000000, 0.666666666666667, 0.939801855000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 121 coordinates: [ 0.000000000000000, 0.166666666666667, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 122 coordinates: [ 0.250000000000000, 0.166666666666667, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 123 coordinates: [ 0.500000000000000, 0.166666666666667, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 124 coordinates: [ 0.750000000000000, 0.166666666666667, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 125 coordinates: [ 0.000000000000000, 0.500000000000000, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 126 coordinates: [ 0.250000000000000, 0.500000000000000, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 127 coordinates: [ 0.500000000000000, 0.500000000000000, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 129 coordinates: [ 0.000000000000000, 0.833333333333333, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 130 coordinates: [ 0.250000000000000, 0.833333333333333, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 131 coordinates: [ 0.500000000000000, 0.833333333333333, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 132 coordinates: [ 0.750000000000000, 0.833333333333333, 0.060198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 133 coordinates: [ 0.000000000000000, 0.166666666666667, 0.560198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 134 coordinates: [ 0.250000000000000, 0.166666666666667, 0.560198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 135 coordinates: [ 0.500000000000000, 0.166666666666667, 0.560198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 136 coordinates: [ 0.750000000000000, 0.166666666666667, 0.560198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 137 coordinates: [ 0.000000000000000, 0.500000000000000, 0.560198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 138 coordinates: [ 0.250000000000000, 0.500000000000000, 0.560198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 139 coordinates: [ 0.500000000000000, 0.500000000000000, 0.560198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.560198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 141 coordinates: [ 0.000000000000000, 0.833333333333333, 0.560198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 142 coordinates: [ 0.250000000000000, 0.833333333333333, 0.560198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 143 coordinates: [ 0.500000000000000, 0.833333333333333, 0.560198145000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 144 coordinates: [ 0.750000000000000, 0.833333333333333, 0.560198145000000 ] mass: 167.259000 reduced_to: 121born_effective_charge:- # 1 (Se) - [ -2.361485210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.839120120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.128629820000000 ]- # 2 (Se) - [ -2.361485210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.839120120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.128629820000000 ]- # 3 (I) - [ -2.075027800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.502061930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.175957950000000 ]- # 4 (I) - 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