# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47b4ebdc-b1d2-4443-8c7e-d4aeee02e0a0/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 Cu3SbSe3 / Pnma (62) / materials id 29476](https://mdr.nims.go.jp/datasets/62d6d565-f615-4738-b5b1-984ee9da0f39) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.929965810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.493105079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.659277770000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.701572520000000, 0.250000000000000, 0.047113060000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.798427480000000, 0.750000000000000, 0.547113060000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.298427480000000, 0.750000000000000, 0.952886940000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.201572520000000, 0.250000000000000, 0.452886940000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.104066410000000, 0.052176220000000, 0.268967510000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.395933590000000, 0.947823780000000, 0.768967510000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.604066410000000, 0.447823780000000, 0.231032490000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.895933590000000, 0.552176220000000, 0.731032490000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.895933590000000, 0.947823780000000, 0.731032490000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.604066410000000, 0.052176220000000, 0.231032490000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.395933590000000, 0.552176220000000, 0.768967510000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.104066410000000, 0.447823780000000, 0.268967510000000 ] mass: 63.546000 - symbol: Se # 13 coordinates: [ 0.845014980000000, 0.943329280000000, 0.347560780000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.654985020000000, 0.056670720000000, 0.847560780000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.154985020000000, 0.443329280000000, 0.652439220000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.345014980000000, 0.556670720000000, 0.152439220000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.001255640000000, 0.250000000000000, 0.140921250000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.498744360000000, 0.750000000000000, 0.640921250000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.501255640000000, 0.250000000000000, 0.359078750000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.998744360000000, 0.750000000000000, 0.859078750000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.154985020000000, 0.056670720000000, 0.652439220000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.345014980000000, 0.943329280000000, 0.152439220000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.654985020000000, 0.443329280000000, 0.847560780000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.845014980000000, 0.556670720000000, 0.347560780000000 ] mass: 78.960000 - symbol: Sb # 25 coordinates: [ 0.746865700000000, 0.750000000000000, 0.112912070000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.753134300000000, 0.250000000000000, 0.612912070000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.246865700000000, 0.750000000000000, 0.387087930000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.253134300000000, 0.250000000000000, 0.887087930000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.126103948486002, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.095300675288768, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.150166434640254 ] # c*unit_cell: lattice: - [ 7.929965810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.493105079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.659277770000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.701572520000000, 0.250000000000000, 0.047113060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.798427480000000, 0.750000000000000, 0.547113060000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.298427480000000, 0.750000000000000, 0.952886940000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.201572520000000, 0.250000000000000, 0.452886940000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.104066410000000, 0.052176220000000, 0.268967510000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.395933590000000, 0.947823780000000, 0.768967510000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.604066410000000, 0.447823780000000, 0.231032490000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.895933590000000, 0.552176220000000, 0.731032490000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.895933590000000, 0.947823780000000, 0.731032490000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.604066410000000, 0.052176220000000, 0.231032490000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.395933590000000, 0.552176220000000, 0.768967510000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.104066410000000, 0.447823780000000, 0.268967510000000 ] mass: 63.546000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.845014980000000, 0.943329280000000, 0.347560780000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.654985020000000, 0.056670720000000, 0.847560780000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.154985020000000, 0.443329280000000, 0.652439220000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.345014980000000, 0.556670720000000, 0.152439220000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.001255640000000, 0.250000000000000, 0.140921250000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.498744360000000, 0.750000000000000, 0.640921250000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.501255640000000, 0.250000000000000, 0.359078750000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.998744360000000, 0.750000000000000, 0.859078750000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.154985020000000, 0.056670720000000, 0.652439220000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.345014980000000, 0.943329280000000, 0.152439220000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.654985020000000, 0.443329280000000, 0.847560780000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.845014980000000, 0.556670720000000, 0.347560780000000 ] mass: 78.960000 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.746865700000000, 0.750000000000000, 0.112912070000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.753134300000000, 0.250000000000000, 0.612912070000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.246865700000000, 0.750000000000000, 0.387087930000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.253134300000000, 0.250000000000000, 0.887087930000000 ] mass: 121.760000 reduced_to: 28supercell: lattice: - [ 15.859931619999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.493105079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.318555540000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.350786260000000, 0.250000000000000, 0.023556530000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.850786260000000, 0.250000000000000, 0.023556530000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.350786260000000, 0.250000000000000, 0.523556530000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.850786260000000, 0.250000000000000, 0.523556530000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.399213740000000, 0.750000000000000, 0.273556530000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.899213740000000, 0.750000000000000, 0.273556530000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.399213740000000, 0.750000000000000, 0.773556530000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.899213740000000, 0.750000000000000, 0.773556530000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.149213740000000, 0.750000000000000, 0.476443470000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.649213740000000, 0.750000000000000, 0.476443470000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.149213740000000, 0.750000000000000, 0.976443470000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.649213740000000, 0.750000000000000, 0.976443470000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.100786260000000, 0.250000000000000, 0.226443470000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.600786260000000, 0.250000000000000, 0.226443470000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.100786260000000, 0.250000000000000, 0.726443470000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.600786260000000, 0.250000000000000, 0.726443470000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.052033205000000, 0.052176220000000, 0.134483755000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.552033205000000, 0.052176220000000, 0.134483755000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.052033205000000, 0.052176220000000, 0.634483755000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.552033205000000, 0.052176220000000, 0.634483755000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.197966795000000, 0.947823780000000, 0.384483755000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.697966795000000, 0.947823780000000, 0.384483755000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.197966795000000, 0.947823780000000, 0.884483755000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.697966795000000, 0.947823780000000, 0.884483755000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.302033205000000, 0.447823780000000, 0.115516245000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.802033205000000, 0.447823780000000, 0.115516245000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.302033205000000, 0.447823780000000, 0.615516245000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.802033205000000, 0.447823780000000, 0.615516245000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.447966795000000, 0.552176220000000, 0.365516245000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.947966795000000, 0.552176220000000, 0.365516245000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.447966795000000, 0.552176220000000, 0.865516245000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 32 coordinates: [ 0.947966795000000, 0.552176220000000, 0.865516245000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.447966795000000, 0.947823780000000, 0.365516245000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.947966795000000, 0.947823780000000, 0.365516245000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.447966795000000, 0.947823780000000, 0.865516245000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.947966795000000, 0.947823780000000, 0.865516245000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.302033205000000, 0.052176220000000, 0.115516245000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.802033205000000, 0.052176220000000, 0.115516245000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.302033205000000, 0.052176220000000, 0.615516245000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.802033205000000, 0.052176220000000, 0.615516245000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.197966795000000, 0.552176220000000, 0.384483755000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.697966795000000, 0.552176220000000, 0.384483755000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.197966795000000, 0.552176220000000, 0.884483755000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.697966795000000, 0.552176220000000, 0.884483755000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.052033205000000, 0.447823780000000, 0.134483755000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.552033205000000, 0.447823780000000, 0.134483755000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.052033205000000, 0.447823780000000, 0.634483755000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 48 coordinates: [ 0.552033205000000, 0.447823780000000, 0.634483755000000 ] mass: 63.546000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.422507490000000, 0.943329280000000, 0.173780390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.922507490000000, 0.943329280000000, 0.173780390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.422507490000000, 0.943329280000000, 0.673780390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.922507490000000, 0.943329280000000, 0.673780390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.327492510000000, 0.056670720000000, 0.423780390000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.827492510000000, 0.056670720000000, 0.423780390000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.327492510000000, 0.056670720000000, 0.923780390000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.827492510000000, 0.056670720000000, 0.923780390000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.077492510000000, 0.443329280000000, 0.326219610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.577492510000000, 0.443329280000000, 0.326219610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.077492510000000, 0.443329280000000, 0.826219610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.577492510000000, 0.443329280000000, 0.826219610000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.172507490000000, 0.556670720000000, 0.076219610000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.672507490000000, 0.556670720000000, 0.076219610000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.172507490000000, 0.556670720000000, 0.576219610000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.672507490000000, 0.556670720000000, 0.576219610000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.000627820000000, 0.250000000000000, 0.070460625000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.500627820000000, 0.250000000000000, 0.070460625000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.000627820000000, 0.250000000000000, 0.570460625000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.500627820000000, 0.250000000000000, 0.570460625000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.249372180000000, 0.750000000000000, 0.320460625000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.749372180000000, 0.750000000000000, 0.320460625000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.249372180000000, 0.750000000000000, 0.820460625000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.749372180000000, 0.750000000000000, 0.820460625000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.250627820000000, 0.250000000000000, 0.179539375000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.750627820000000, 0.250000000000000, 0.179539375000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.250627820000000, 0.250000000000000, 0.679539375000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.750627820000000, 0.250000000000000, 0.679539375000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.499372180000000, 0.750000000000000, 0.429539375000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.999372180000000, 0.750000000000000, 0.429539375000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.499372180000000, 0.750000000000000, 0.929539375000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.999372180000000, 0.750000000000000, 0.929539375000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.077492510000000, 0.056670720000000, 0.326219610000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.577492510000000, 0.056670720000000, 0.326219610000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.077492510000000, 0.056670720000000, 0.826219610000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.577492510000000, 0.056670720000000, 0.826219610000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.172507490000000, 0.943329280000000, 0.076219610000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.672507490000000, 0.943329280000000, 0.076219610000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.172507490000000, 0.943329280000000, 0.576219610000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.672507490000000, 0.943329280000000, 0.576219610000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.327492510000000, 0.443329280000000, 0.423780390000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.827492510000000, 0.443329280000000, 0.423780390000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.327492510000000, 0.443329280000000, 0.923780390000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.827492510000000, 0.443329280000000, 0.923780390000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.422507490000000, 0.556670720000000, 0.173780390000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.922507490000000, 0.556670720000000, 0.173780390000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.422507490000000, 0.556670720000000, 0.673780390000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.922507490000000, 0.556670720000000, 0.673780390000000 ] mass: 78.960000 reduced_to: 93 - symbol: Sb # 97 coordinates: [ 0.373432850000000, 0.750000000000000, 0.056456035000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.873432850000000, 0.750000000000000, 0.056456035000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.373432850000000, 0.750000000000000, 0.556456035000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.873432850000000, 0.750000000000000, 0.556456035000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.376567150000000, 0.250000000000000, 0.306456035000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 102 coordinates: [ 0.876567150000000, 0.250000000000000, 0.306456035000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 103 coordinates: [ 0.376567150000000, 0.250000000000000, 0.806456035000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 104 coordinates: [ 0.876567150000000, 0.250000000000000, 0.806456035000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 105 coordinates: [ 0.123432850000000, 0.750000000000000, 0.193543965000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 106 coordinates: [ 0.623432850000000, 0.750000000000000, 0.193543965000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 107 coordinates: [ 0.123432850000000, 0.750000000000000, 0.693543965000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.623432850000000, 0.750000000000000, 0.693543965000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.126567150000000, 0.250000000000000, 0.443543965000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 110 coordinates: [ 0.626567150000000, 0.250000000000000, 0.443543965000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 111 coordinates: [ 0.126567150000000, 0.250000000000000, 0.943543965000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 112 coordinates: [ 0.626567150000000, 0.250000000000000, 0.943543965000000 ] mass: 121.760000 reduced_to: 109born_effective_charge:- # 1 (Cu) - [ 0.907754080000000, 0.000000000000000, -0.311626750000000 ] - [ 0.000000000000000, 0.897819560000000, 0.000000000000000 ] - [ 0.168880850000000, 0.000000000000000, 0.691020650000000 ]- # 2 (Cu) - [ 0.907754080000000, 0.000000000000000, 0.311626750000000 ] - [ 0.000000000000000, 0.897819560000000, 0.000000000000000 ] - [ -0.168880850000000, 0.000000000000000, 0.691020650000000 ]- # 3 (Cu) - [ 0.907754080000000, 0.000000000000000, -0.311626750000000 ] - [ 0.000000000000000, 0.897819560000000, 0.000000000000000 ] - [ 0.168880850000000, 0.000000000000000, 0.691020650000000 ]- # 4 (Cu) - [ 0.907754080000000, 0.000000000000000, 0.311626750000000 ] - [ 0.000000000000000, 0.897819560000000, 0.000000000000000 ] - [ -0.168880850000000, 0.000000000000000, 0.691020650000000 ]- # 5 (Cu) - [ 0.585075030000000, 0.007159090000000, -0.225587860000000 ] - [ -0.108567620000000, 0.653262640000000, 0.142258180000000 ] - [ -0.026606670000000, 0.261839770000000, 0.604720470000000 ]- # 6 (Cu) - [ 0.585075030000000, 0.007159090000000, 0.225587860000000 ] - [ -0.108567620000000, 0.653262640000000, -0.142258180000000 ] - [ 0.026606670000000, -0.261839770000000, 0.604720470000000 ]- # 7 (Cu) - [ 0.585075030000000, -0.007159090000000, 0.225587860000000 ] - [ 0.108567620000000, 0.653262640000000, 0.142258180000000 ] - [ 0.026606670000000, 0.261839770000000, 0.604720470000000 ]- # 8 (Cu) - [ 0.585075030000000, -0.007159090000000, -0.225587860000000 ] - [ 0.108567620000000, 0.653262640000000, -0.142258180000000 ] - [ -0.026606670000000, -0.261839770000000, 0.604720470000000 ]- # 9 (Cu) - [ 0.585075030000000, 0.007159090000000, -0.225587860000000 ] - [ -0.108567620000000, 0.653262640000000, 0.142258180000000 ] - [ -0.026606670000000, 0.261839770000000, 0.604720470000000 ]- # 10 (Cu) - [ 0.585075030000000, 0.007159090000000, 0.225587860000000 ] - [ -0.108567620000000, 0.653262640000000, -0.142258180000000 ] - [ 0.026606670000000, -0.261839770000000, 0.604720470000000 ]- # 11 (Cu) - [ 0.585075030000000, -0.007159090000000, 0.225587860000000 ] - [ 0.108567620000000, 0.653262640000000, 0.142258180000000 ] - [ 0.026606670000000, 0.261839770000000, 0.604720470000000 ]- # 12 (Cu) - [ 0.585075030000000, -0.007159090000000, -0.225587860000000 ] - [ 0.108567620000000, 0.653262640000000, -0.142258180000000 ] - [ -0.026606670000000, -0.261839770000000, 0.604720470000000 ]- # 13 (Se) - [ -0.982849480000000, 0.071873060000000, -0.207560600000000 ] - [ -0.333826880000000, -2.355418900000000, -0.616548110000000 ] - [ -0.282979270000000, -0.526065020000000, -1.737436260000000 ]- # 14 (Se) - [ -0.982849480000000, 0.071873060000000, 0.207560600000000 ] - [ -0.333826880000000, -2.355418900000000, 0.616548110000000 ] - [ 0.282979270000000, 0.526065020000000, -1.737436260000000 ]- # 15 (Se) - [ -0.982849480000000, -0.071873060000000, -0.207560600000000 ] - [ 0.333826880000000, -2.355418900000000, 0.616548110000000 ] - [ -0.282979270000000, 0.526065020000000, -1.737436260000000 ]- # 16 (Se) - [ -0.982849480000000, -0.071873060000000, 0.207560600000000 ] - [ 0.333826880000000, -2.355418900000000, -0.616548110000000 ] - [ 0.282979270000000, -0.526065020000000, -1.737436260000000 ]- # 17 (Se) - [ -1.552662730000000, 0.000000000000000, 0.610421520000000 ] - [ 0.000000000000000, -1.446043940000000, 0.000000000000000 ] - [ 0.865661600000000, 0.000000000000000, -2.175735730000000 ]- # 18 (Se) - [ -1.552662730000000, 0.000000000000000, -0.610421520000000 ] - [ 0.000000000000000, -1.446043940000000, 0.000000000000000 ] - [ -0.865661600000000, 0.000000000000000, -2.175735730000000 ]- # 19 (Se) - [ -1.552662730000000, 0.000000000000000, -0.610421520000000 ] - [ 0.000000000000000, -1.446043940000000, 0.000000000000000 ] - [ -0.865661600000000, 0.000000000000000, -2.175735730000000 ]- # 20 (Se) - [ -1.552662730000000, 0.000000000000000, 0.610421520000000 ] - [ 0.000000000000000, -1.446043940000000, 0.000000000000000 ] - [ 0.865661600000000, 0.000000000000000, -2.175735730000000 ]- # 21 (Se) - [ -0.982849480000000, 0.071873060000000, -0.207560600000000 ] - [ -0.333826880000000, -2.355418900000000, -0.616548110000000 ] - [ -0.282979270000000, -0.526065020000000, -1.737436260000000 ]- # 22 (Se) - [ -0.982849480000000, 0.071873060000000, 0.207560600000000 ] - [ -0.333826880000000, -2.355418900000000, 0.616548110000000 ] - [ 0.282979270000000, 0.526065020000000, -1.737436260000000 ]- # 23 (Se) - [ -0.982849480000000, -0.071873060000000, 0.207560600000000 ] - [ 0.333826880000000, -2.355418900000000, -0.616548110000000 ] - [ 0.282979270000000, -0.526065020000000, -1.737436260000000 ]- # 24 (Se) - [ -0.982849480000000, -0.071873060000000, -0.207560600000000 ] - [ 0.333826880000000, -2.355418900000000, 0.616548110000000 ] - [ -0.282979270000000, 0.526065020000000, -1.737436260000000 ]- # 25 (Sb) - [ 1.440457550000000, 0.000000000000000, -0.714343330000000 ] - [ 0.000000000000000, 3.952536910000000, 0.000000000000000 ] - [ -1.391718290000000, 0.000000000000000, 3.750146660000000 ]- # 26 (Sb) - [ 1.440457550000000, 0.000000000000000, 0.714343330000000 ] - [ 0.000000000000000, 3.952536910000000, 0.000000000000000 ] - [ 1.391718290000000, 0.000000000000000, 3.750146660000000 ]- # 27 (Sb) - [ 1.440457550000000, 0.000000000000000, 0.714343330000000 ] - [ 0.000000000000000, 3.952536910000000, 0.000000000000000 ] - [ 1.391718290000000, 0.000000000000000, 3.750146660000000 ]- # 28 (Sb) - [ 1.440457550000000, 0.000000000000000, -0.714343330000000 ] - [ 0.000000000000000, 3.952536910000000, 0.000000000000000 ] - [ -1.391718290000000, 0.000000000000000, 3.750146660000000 ]dielectric_constant: - [ 14.680051280000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 17.700556280000001, 0.000000000000000 ] - 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