# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/847b6d8b-182b-49cf-869d-187f83c36447/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 SrCuF4 / I4/mcm (140) / materials id 12265](https://mdr.nims.go.jp/datasets/a4a945a2-8c0e-4545-8b4e-ca5d0ce91a3a) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.833598760000000, 2.833598760000000, 5.235062680000000 ] # a - [ 2.833598760000000, -2.833598760000000, 5.235062680000000 ] # b - [ 2.833598760000000, 2.833598760000000, -5.235062680000000 ] # c points: - symbol: F # 1 coordinates: [ 0.043823200000000, 0.543823200000000, 0.838812000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.294988800000000, 0.794988800000000, 0.838812000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.956176800000000, 0.456176800000000, 0.161188000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.794988800000000, 0.956176800000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.705011200000000, 0.205011200000000, 0.161188000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.543823200000000, 0.705011200000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.205011200000000, 0.043823200000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.456176800000000, 0.294988800000000, 0.500000000000000 ] mass: 18.998403 - symbol: Cu # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Sr # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.176454058019139, 0.095509840199277 ] # a* - [ 0.176454058019139, 0.000000000000000, 0.095509840199277 ] # b* - [ 0.176454058019139, 0.176454058019139, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.667197520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.667197520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.470125360000001 ] # c points: - symbol: F # 1 coordinates: [ 0.169406000000000, 0.669406000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.669406000000000, 0.169406000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.330594000000000, 0.830594000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.830594000000000, 0.669406000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.830594000000000, 0.330594000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.330594000000000, 0.169406000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.669406000000000, 0.830594000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.169406000000000, 0.330594000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.669406000000000, 0.169406000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.169406000000000, 0.669406000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 11 coordinates: [ 0.830594000000000, 0.330594000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 12 coordinates: [ 0.330594000000000, 0.169406000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 13 coordinates: [ 0.330594000000000, 0.830594000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.830594000000000, 0.669406000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.169406000000000, 0.330594000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.669406000000000, 0.830594000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 8 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 22supercell: lattice: - [ 11.334395040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.334395040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.470125360000001 ] # c points: - symbol: F # 1 coordinates: [ 0.084703000000000, 0.334703000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.584703000000000, 0.334703000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.084703000000000, 0.834703000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.584703000000000, 0.834703000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.334703000000000, 0.084703000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.834703000000000, 0.084703000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.334703000000000, 0.584703000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.834703000000000, 0.584703000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.165297000000000, 0.415297000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.665297000000000, 0.415297000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.165297000000000, 0.915297000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.665297000000000, 0.915297000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.415297000000000, 0.334703000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.915297000000000, 0.334703000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.415297000000000, 0.834703000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.915297000000000, 0.834703000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.415297000000000, 0.165297000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.915297000000000, 0.165297000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.415297000000000, 0.665297000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.915297000000000, 0.665297000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.165297000000000, 0.084703000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.665297000000000, 0.084703000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.165297000000000, 0.584703000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.665297000000000, 0.584703000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.334703000000000, 0.415297000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.834703000000000, 0.415297000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.334703000000000, 0.915297000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.834703000000000, 0.915297000000000, 0.374417200000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.084703000000000, 0.165297000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.584703000000000, 0.165297000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.084703000000000, 0.665297000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.584703000000000, 0.665297000000000, 0.125582800000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.334703000000000, 0.084703000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 34 coordinates: [ 0.834703000000000, 0.084703000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 35 coordinates: [ 0.334703000000000, 0.584703000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 36 coordinates: [ 0.834703000000000, 0.584703000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 37 coordinates: [ 0.084703000000000, 0.334703000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 38 coordinates: [ 0.584703000000000, 0.334703000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 39 coordinates: [ 0.084703000000000, 0.834703000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 40 coordinates: [ 0.584703000000000, 0.834703000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 41 coordinates: [ 0.415297000000000, 0.165297000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 42 coordinates: [ 0.915297000000000, 0.165297000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 43 coordinates: [ 0.415297000000000, 0.665297000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 44 coordinates: [ 0.915297000000000, 0.665297000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 45 coordinates: [ 0.165297000000000, 0.084703000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 46 coordinates: [ 0.665297000000000, 0.084703000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 47 coordinates: [ 0.165297000000000, 0.584703000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 48 coordinates: [ 0.665297000000000, 0.584703000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 49 coordinates: [ 0.165297000000000, 0.415297000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 50 coordinates: [ 0.665297000000000, 0.415297000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 51 coordinates: [ 0.165297000000000, 0.915297000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 52 coordinates: [ 0.665297000000000, 0.915297000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 53 coordinates: [ 0.415297000000000, 0.334703000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 54 coordinates: [ 0.915297000000000, 0.334703000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 55 coordinates: [ 0.415297000000000, 0.834703000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 56 coordinates: [ 0.915297000000000, 0.834703000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 57 coordinates: [ 0.084703000000000, 0.165297000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.584703000000000, 0.165297000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.084703000000000, 0.665297000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.584703000000000, 0.665297000000000, 0.874417200000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.334703000000000, 0.415297000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.834703000000000, 0.415297000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.334703000000000, 0.915297000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.834703000000000, 0.915297000000000, 0.625582800000000 ] mass: 18.998403 reduced_to: 29 - symbol: Cu # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Sr # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -3.190859930000000, 0.243047310000000, -2.087215870000001 ] - [ 0.243047310000000, -3.190859930000000, -2.087215870000001 ] - [ 0.266581350000000, 0.266581350000000, -1.131122670000000 ]- # 2 (F) - [ -3.190859930000000, 0.243047310000000, 2.087215870000001 ] - [ 0.243047310000000, -3.190859930000000, 2.087215870000001 ] - [ -0.266581350000000, -0.266581350000000, -1.131122670000000 ]- # 3 (F) - [ -3.190859930000000, 0.243047310000000, -2.087215870000001 ] - [ 0.243047310000000, -3.190859930000000, -2.087215870000001 ] - [ 0.266581350000000, 0.266581350000000, -1.131122670000000 ]- # 4 (F) - [ -3.190859930000000, -0.243047310000000, -2.087215870000001 ] - [ -0.243047310000000, -3.190859930000000, 2.087215870000001 ] - [ 0.266581350000000, -0.266581350000000, -1.131122670000000 ]- # 5 (F) - [ -3.190859930000000, 0.243047310000000, 2.087215870000001 ] - [ 0.243047310000000, -3.190859930000000, 2.087215870000001 ] - [ -0.266581350000000, -0.266581350000000, -1.131122670000000 ]- # 6 (F) - [ -3.190859930000000, -0.243047310000000, 2.087215870000001 ] - [ -0.243047310000000, -3.190859930000000, -2.087215870000001 ] - [ -0.266581350000000, 0.266581350000000, -1.131122670000000 ]- # 7 (F) - [ -3.190859930000000, -0.243047310000000, -2.087215870000001 ] - [ -0.243047310000000, -3.190859930000000, 2.087215870000001 ] - [ 0.266581350000000, -0.266581350000000, -1.131122670000000 ]- # 8 (F) - [ -3.190859930000000, -0.243047310000000, 2.087215870000001 ] - [ -0.243047310000000, -3.190859930000000, -2.087215870000001 ] - [ -0.266581350000000, 0.266581350000000, -1.131122670000000 ]- # 9 (Cu) - [ 20.467663940000001, -29.463753499999999, 0.000000000000001 ] - [ -29.463753499999999, 20.467663940000001, 0.000000000000001 ] - [ 0.000000000000001, -0.000000000000001, 2.002167380000000 ]- # 10 (Cu) - [ 20.467663940000001, 29.463753499999999, -0.000000000000002 ] - [ 29.463753499999999, 20.467663940000001, -0.000000000000003 ] - [ -0.000000000000001, -0.000000000000001, 2.002167380000000 ]- # 11 (Sr) - [ -7.704224220000000, 0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, -7.704224220000000, 0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, 2.522323310000000 ]- # 12 (Sr) - [ -7.704224220000000, 0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, -7.704224220000000, 0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, 2.522323310000000 ]dielectric_constant: - [ 21000.687432210001134, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 21000.687432210001134, 0.000000000000000 ] - 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