# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71c63975-718f-4d02-a10d-8ccf4e413e12/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 SnSe2 / P-3m1 (164) / materials id 665](https://mdr.nims.go.jp/datasets/ba100995-df01-405b-82ae-a19ab3b7092e) ## 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: - [ 3.817258080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.908629040000000, 3.305842470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.191080659999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.256006400000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.743993600000000 ] mass: 78.960000 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.261968140231168, 0.151247376285295, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.302494752570591, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161522689643007 ] # c*unit_cell: lattice: - [ 3.817258080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.908629040000000, 3.305842470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.191080660000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.256006400000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.743993600000000 ] mass: 78.960000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 3supercell: lattice: - [ 15.269032320000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.634516160000000, 13.223369880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.573241979999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 14 coordinates: [ 0.416666667500000, 0.833333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 15 coordinates: [ 0.666666667500000, 0.833333332500000, 0.085335466666667 ] mass: 78.960000 reduced_to: 1 - 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symbol: Se # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.581331200000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.581331200000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.914664533333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.914664533333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.914664533333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.914664533333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.914664533333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.914664533333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.914664533333333 ] mass: 78.960000 reduced_to: 49 - 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symbol: Sn # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 102 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 103 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 104 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 106 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 109 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 110 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 111 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 114 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 116 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 118 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 119 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 120 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 122 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 123 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 125 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 126 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 127 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 130 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 131 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 132 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 134 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 135 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 136 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 137 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 138 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 139 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 141 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 142 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 143 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 97born_effective_charge:- # 1 (Se) - [ -2.630447340000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.630447340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.063455520000000 ]- # 2 (Se) - [ -2.630447340000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.630447340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.063455520000000 ]- # 3 (Sn) - [ 5.260894680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.260894680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.126911030000000 ]dielectric_constant: - 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