# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/106586ec-7b8c-4cd1-b178-385274f06b9e/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 Cd(AuF4)2 / P4/mcc (124) / materials id 29169](https://mdr.nims.go.jp/datasets/b4843fcc-346e-4487-b9cd-e0486ba87b5c) ## 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: "P4/mcc" number: 124 Hall_symbol: "-P 4 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.752405120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.752405120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.311016349999999 ] # c points: - symbol: F # 1 coordinates: [ 0.692100620000000, 0.850984560000000, 0.630284300000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.307899380000000, 0.149015440000000, 0.630284300000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.850984560000000, 0.692100620000000, 0.869715700000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.850984560000000, 0.307899380000000, 0.630284300000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.149015440000000, 0.692100620000000, 0.630284300000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.307899380000000, 0.850984560000000, 0.869715700000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.850984560000000, 0.692100620000000, 0.130284300000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.307899380000000, 0.850984560000000, 0.130284300000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.692100620000000, 0.149015440000000, 0.130284300000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.850984560000000, 0.307899380000000, 0.369715700000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.149015440000000, 0.692100620000000, 0.369715700000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.149015440000000, 0.307899380000000, 0.130284300000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.692100620000000, 0.850984560000000, 0.369715700000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.307899380000000, 0.149015440000000, 0.369715700000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.149015440000000, 0.307899380000000, 0.869715700000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.692100620000000, 0.149015440000000, 0.869715700000000 ] mass: 18.998403 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 - symbol: Au # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.173840329243014, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.173840329243014, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.096983649919244 ] # c*unit_cell: lattice: - [ 5.752405120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.752405120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.311016349999999 ] # c points: - symbol: F # 1 coordinates: [ 0.692100620000000, 0.850984560000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.307899380000000, 0.149015440000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.850984560000000, 0.692100620000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.850984560000000, 0.307899380000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.149015440000000, 0.692100620000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.307899380000000, 0.850984560000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.850984560000000, 0.692100620000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.307899380000000, 0.850984560000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.692100620000000, 0.149015440000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.850984560000000, 0.307899380000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.149015440000000, 0.692100620000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.149015440000000, 0.307899380000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.692100620000000, 0.850984560000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.307899380000000, 0.149015440000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.149015440000000, 0.307899380000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.692100620000000, 0.149015440000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Au # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 19 - symbol: Au # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 20 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 22supercell: lattice: - [ 11.504810239999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.504810239999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.311016349999999 ] # c points: - symbol: F # 1 coordinates: [ 0.346050310000000, 0.425492280000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.846050310000000, 0.425492280000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.346050310000000, 0.925492280000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.846050310000000, 0.925492280000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.153949690000000, 0.074507720000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.653949690000000, 0.074507720000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.153949690000000, 0.574507720000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.653949690000000, 0.574507720000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.425492280000000, 0.346050310000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.925492280000000, 0.346050310000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.425492280000000, 0.846050310000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.925492280000000, 0.846050310000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.425492280000000, 0.153949690000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.925492280000000, 0.153949690000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.425492280000000, 0.653949690000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.925492280000000, 0.653949690000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.074507720000000, 0.346050310000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.574507720000000, 0.346050310000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.074507720000000, 0.846050310000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.574507720000000, 0.846050310000000, 0.630284300000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.153949690000000, 0.425492280000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.653949690000000, 0.425492280000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.153949690000000, 0.925492280000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.653949690000000, 0.925492280000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.425492280000000, 0.346050310000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.925492280000000, 0.346050310000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.425492280000000, 0.846050310000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.925492280000000, 0.846050310000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.153949690000000, 0.425492280000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.653949690000000, 0.425492280000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.153949690000000, 0.925492280000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.653949690000000, 0.925492280000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.346050310000000, 0.074507720000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.846050310000000, 0.074507720000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.346050310000000, 0.574507720000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.846050310000000, 0.574507720000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.425492280000000, 0.153949690000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.925492280000000, 0.153949690000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.425492280000000, 0.653949690000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.925492280000000, 0.653949690000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.074507720000000, 0.346050310000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.574507720000000, 0.346050310000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.074507720000000, 0.846050310000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.574507720000000, 0.846050310000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.074507720000000, 0.153949690000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.574507720000000, 0.153949690000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.074507720000000, 0.653949690000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.574507720000000, 0.653949690000000, 0.130284300000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.346050310000000, 0.425492280000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.846050310000000, 0.425492280000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.346050310000000, 0.925492280000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.846050310000000, 0.925492280000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.153949690000000, 0.074507720000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.653949690000000, 0.074507720000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.153949690000000, 0.574507720000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.653949690000000, 0.574507720000000, 0.369715700000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.074507720000000, 0.153949690000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.574507720000000, 0.153949690000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.074507720000000, 0.653949690000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.574507720000000, 0.653949690000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.346050310000000, 0.074507720000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.846050310000000, 0.074507720000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.346050310000000, 0.574507720000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.846050310000000, 0.574507720000000, 0.869715700000000 ] mass: 18.998403 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Au # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.082615030000000, 0.265840750000000, -0.641107050000000 ] - [ 0.283862630000000, -0.617215230000000, 0.214529910000000 ] - [ -0.613466520000000, 0.217232950000000, -0.996702290000000 ]- # 2 (F) - [ -1.082615030000000, 0.265840750000000, 0.641107050000000 ] - [ 0.283862630000000, -0.617215230000000, -0.214529910000000 ] - [ 0.613466520000000, -0.217232950000000, -0.996702290000000 ]- # 3 (F) - [ -0.617215230000000, 0.283862630000000, -0.214529910000000 ] - [ 0.265840750000000, -1.082615030000000, 0.641107050000000 ] - [ -0.217232950000000, 0.613466520000000, -0.996702290000000 ]- # 4 (F) - [ -0.617215230000000, -0.283862630000000, 0.214529910000000 ] - [ -0.265840750000000, -1.082615030000000, 0.641107050000000 ] - [ 0.217232950000000, 0.613466520000000, -0.996702290000000 ]- # 5 (F) - [ -0.617215230000000, -0.283862630000000, -0.214529910000000 ] - [ -0.265840750000000, -1.082615030000000, -0.641107050000000 ] - [ -0.217232950000000, -0.613466520000000, -0.996702290000000 ]- # 6 (F) - [ -1.082615030000000, -0.265840750000000, -0.641107050000000 ] - [ -0.283862630000000, -0.617215230000000, -0.214529910000000 ] - [ -0.613466520000000, -0.217232950000000, -0.996702290000000 ]- # 7 (F) - [ -0.617215230000000, 0.283862630000000, 0.214529910000000 ] - [ 0.265840750000000, -1.082615030000000, -0.641107050000000 ] - [ 0.217232950000000, -0.613466520000000, -0.996702290000000 ]- # 8 (F) - [ -1.082615030000000, -0.265840750000000, 0.641107050000000 ] - [ -0.283862630000000, -0.617215230000000, 0.214529910000000 ] - [ 0.613466520000000, 0.217232950000000, -0.996702290000000 ]- # 9 (F) - [ -1.082615030000000, -0.265840750000000, -0.641107050000000 ] - [ -0.283862630000000, -0.617215230000000, -0.214529910000000 ] - [ -0.613466520000000, -0.217232950000000, -0.996702290000000 ]- # 10 (F) - [ -0.617215230000000, -0.283862630000000, -0.214529910000000 ] - [ -0.265840750000000, -1.082615030000000, -0.641107050000000 ] - [ -0.217232950000000, -0.613466520000000, -0.996702290000000 ]- # 11 (F) - [ -0.617215230000000, -0.283862630000000, 0.214529910000000 ] - [ -0.265840750000000, -1.082615030000000, 0.641107050000000 ] - [ 0.217232950000000, 0.613466520000000, -0.996702290000000 ]- # 12 (F) - [ -0.617215230000000, 0.283862630000000, -0.214529910000000 ] - [ 0.265840750000000, -1.082615030000000, 0.641107050000000 ] - [ -0.217232950000000, 0.613466520000000, -0.996702290000000 ]- # 13 (F) - [ -1.082615030000000, 0.265840750000000, 0.641107050000000 ] - [ 0.283862630000000, -0.617215230000000, -0.214529910000000 ] - [ 0.613466520000000, -0.217232950000000, -0.996702290000000 ]- # 14 (F) - [ -1.082615030000000, 0.265840750000000, -0.641107050000000 ] - [ 0.283862630000000, -0.617215230000000, 0.214529910000000 ] - [ -0.613466520000000, 0.217232950000000, -0.996702290000000 ]- # 15 (F) - [ -0.617215230000000, 0.283862630000000, 0.214529910000000 ] - [ 0.265840750000000, -1.082615030000000, -0.641107050000000 ] - [ 0.217232950000000, -0.613466520000000, -0.996702290000000 ]- # 16 (F) - [ -1.082615030000000, -0.265840750000000, 0.641107050000000 ] - [ -0.283862630000000, -0.617215230000000, 0.214529910000000 ] - [ 0.613466520000000, 0.217232950000000, -0.996702290000000 ]- # 17 (Cd) - [ 2.588929780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.588929780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.118704580000000 ]- # 18 (Cd) - [ 2.588929780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.588929780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.118704580000000 ]- # 19 (Au) - [ 2.589486300000000, 1.034109810000000, 0.000000000000000 ] - [ 0.524623690000000, 1.620904970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.427456860000000 ]- # 20 (Au) - [ 1.620904970000000, -0.524623690000000, 0.000000000000000 ] - [ -1.034109810000000, 2.589486300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.427456860000000 ]- # 21 (Au) - [ 1.620904970000000, 0.524623690000000, 0.000000000000000 ] - [ 1.034109810000000, 2.589486300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.427456860000000 ]- # 22 (Au) - [ 2.589486300000000, -1.034109810000000, 0.000000000000000 ] - [ -0.524623690000000, 1.620904970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.427456860000000 ]dielectric_constant: - [ 2.767293730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.767293730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.060218070000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0902317000000000, 0.0396825200000000, -0.0744632900000000 ] - [ 0.0000289000000000, 0.0001319800000000, 0.0007923500000000 ] - 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