# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce66e008-2f28-4e13-8af5-d61bd2d0f382/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 ErCuPbSe3 / Pnma (62) / materials id 567983](https://mdr.nims.go.jp/datasets/bef8f6d2-84e6-4c65-8b47-7b60a5cdfc1f) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.362403320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.981335920000000, 0.000000000000000 ] # b - 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symbol: Er # 21 coordinates: [ 0.491483915000000, 0.583333333333333, 0.244587120000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 22 coordinates: [ 0.991483915000000, 0.583333333333333, 0.244587120000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 23 coordinates: [ 0.491483915000000, 0.916666666666667, 0.244587120000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 24 coordinates: [ 0.991483915000000, 0.916666666666667, 0.244587120000000 ] mass: 167.259000 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.130539925000000, 0.250000000000000, 0.780269600000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.630539925000000, 0.250000000000000, 0.780269600000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.130539925000000, 0.583333333333333, 0.780269600000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.630539925000000, 0.583333333333333, 0.780269600000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.130539925000000, 0.916666666666667, 0.780269600000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.630539925000000, 0.916666666666667, 0.780269600000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.119460075000000, 0.083333333333333, 0.280269600000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.619460075000000, 0.083333333333333, 0.280269600000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.119460075000000, 0.416666666666667, 0.280269600000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.619460075000000, 0.416666666666667, 0.280269600000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.119460075000000, 0.750000000000000, 0.280269600000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.619460075000000, 0.750000000000000, 0.280269600000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.380539925000000, 0.250000000000000, 0.719730400000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.880539925000000, 0.250000000000000, 0.719730400000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.380539925000000, 0.583333333333333, 0.719730400000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.880539925000000, 0.583333333333333, 0.719730400000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.380539925000000, 0.916666666666667, 0.719730400000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.880539925000000, 0.916666666666667, 0.719730400000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.369460075000000, 0.083333333333333, 0.219730400000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.869460075000000, 0.083333333333333, 0.219730400000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.369460075000000, 0.416666666666667, 0.219730400000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.869460075000000, 0.416666666666667, 0.219730400000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 47 coordinates: [ 0.369460075000000, 0.750000000000000, 0.219730400000000 ] mass: 63.546000 reduced_to: 43 - 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symbol: Se # 138 coordinates: [ 0.631992010000000, 0.750000000000000, 0.670599050000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 139 coordinates: [ 0.040037135000000, 0.250000000000000, 0.894699320000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 140 coordinates: [ 0.540037135000000, 0.250000000000000, 0.894699320000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 141 coordinates: [ 0.040037135000000, 0.583333333333333, 0.894699320000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 142 coordinates: [ 0.540037135000000, 0.583333333333333, 0.894699320000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 143 coordinates: [ 0.040037135000000, 0.916666666666667, 0.894699320000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 144 coordinates: [ 0.540037135000000, 0.916666666666667, 0.894699320000000 ] mass: 78.960000 reduced_to: 139born_effective_charge:- # 1 (Er) - [ 4.928240800000000, 0.000000000000000, 1.015451480000000 ] - [ 0.000000000000000, 4.505885830000000, 0.000000000000000 ] - 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[ 0.379549600000000, 0.000000000000000, -0.190701170000000 ] - [ 0.000000000000000, 0.881368250000000, 0.000000000000000 ] - [ -0.144436170000000, 0.000000000000000, 0.777416750000000 ]- # 8 (Cu) - [ 0.379549600000000, 0.000000000000000, 0.190701170000000 ] - [ 0.000000000000000, 0.881368250000000, 0.000000000000000 ] - [ 0.144436170000000, 0.000000000000000, 0.777416750000000 ]- # 9 (Pb) - [ 3.973450500000001, 0.000000000000000, -0.030129100000000 ] - [ 0.000000000000000, 5.036340050000000, 0.000000000000000 ] - [ -0.397087320000000, 0.000000000000000, 4.654619290000000 ]- # 10 (Pb) - [ 3.973450500000001, 0.000000000000000, 0.030129100000000 ] - [ 0.000000000000000, 5.036340050000000, 0.000000000000000 ] - [ 0.397087320000000, 0.000000000000000, 4.654619290000000 ]- # 11 (Pb) - [ 3.973450500000001, 0.000000000000000, 0.030129100000000 ] - [ 0.000000000000000, 5.036340050000000, 0.000000000000000 ] - [ 0.397087320000000, 0.000000000000000, 4.654619290000000 ]- # 12 (Pb) - [ 3.973450500000001, 0.000000000000000, -0.030129100000000 ] - [ 0.000000000000000, 5.036340050000000, 0.000000000000000 ] - [ -0.397087320000000, 0.000000000000000, 4.654619290000000 ]- # 13 (Se) - [ -3.730874200000001, 0.000000000000000, 0.448235720000000 ] - [ 0.000000000000000, -2.751235240000000, 0.000000000000000 ] - [ 0.206014930000000, 0.000000000000000, -2.829098520000000 ]- # 14 (Se) - [ -3.002919310000000, 0.000000000000000, -0.701587120000000 ] - [ 0.000000000000000, -3.838807750000000, 0.000000000000000 ] - [ -0.093721580000000, 0.000000000000000, -3.133968130000000 ]- # 15 (Se) - [ -2.547447380000000, 0.000000000000000, 1.367389090000000 ] - [ 0.000000000000000, -3.833551150000000, 0.000000000000000 ] - [ 0.673671740000000, 0.000000000000000, -2.827155200000000 ]- # 16 (Se) - [ -3.730874200000001, 0.000000000000000, 0.448235720000000 ] - [ 0.000000000000000, -2.751235240000000, 0.000000000000000 ] - [ 0.206014930000000, 0.000000000000000, -2.829098520000000 ]- # 17 (Se) - [ -2.547447380000000, 0.000000000000000, 1.367389090000000 ] - [ 0.000000000000000, -3.833551150000000, 0.000000000000000 ] - [ 0.673671740000000, 0.000000000000000, -2.827155200000000 ]- # 18 (Se) - [ -2.547447380000000, 0.000000000000000, -1.367389090000000 ] - [ 0.000000000000000, -3.833551150000000, 0.000000000000000 ] - [ -0.673671740000000, 0.000000000000000, -2.827155200000000 ]- # 19 (Se) - [ -3.002919310000001, 0.000000000000000, -0.701587120000000 ] - [ 0.000000000000000, -3.838807750000000, 0.000000000000000 ] - [ -0.093721580000000, 0.000000000000000, -3.133968130000000 ]- # 20 (Se) - [ -3.002919310000001, 0.000000000000000, 0.701587120000000 ] - [ 0.000000000000000, -3.838807750000000, 0.000000000000000 ] - [ 0.093721580000000, 0.000000000000000, -3.133968130000000 ]- # 21 (Se) - [ -3.002919310000001, 0.000000000000000, 0.701587120000000 ] - [ 0.000000000000000, -3.838807750000000, 0.000000000000000 ] - [ 0.093721580000000, 0.000000000000000, -3.133968130000000 ]- # 22 (Se) - [ -3.730874200000001, 0.000000000000000, -0.448235720000000 ] - 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