# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba45c028-6962-4b77-acfb-f2a5d66975c9/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 K2Cd2O3 / P2_1/c (14) / materials id 7534](https://mdr.nims.go.jp/datasets/75496542-b4b9-4b95-ba5f-46db9989f6e2) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.453745220000000, 0.000000000000000, -0.010527410000000 ] # a - [ 0.000000000000000, 6.632740820000000, 0.000000000000000 ] # b - [ -3.209855180000000, 0.000000000000000, 6.019022370000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.370566530000000, 0.398608150000000, 0.266080550000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.629433470000000, 0.898608150000000, 0.233919450000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.629433470000000, 0.601391850000000, 0.733919450000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.370566530000000, 0.101391850000000, 0.766080550000000 ] mass: 15.999400 - symbol: K # 7 coordinates: [ 0.159859290000000, 0.653196320000000, 0.912150530000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.159859290000000, 0.846803680000000, 0.412150530000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.840140710000000, 0.346803680000000, 0.087849470000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.840140710000000, 0.153196320000000, 0.587849470000000 ] mass: 39.098300 - symbol: Cd # 11 coordinates: [ 0.660681770000000, 0.874982980000000, 0.921139670000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.660681770000000, 0.625017020000000, 0.421139670000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.339318230000000, 0.125017020000000, 0.078860330000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.339318230000000, 0.374982980000000, 0.578860330000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.155083695282070, 0.000000000000000, 0.082703829963452 ] # a* - [ 0.000000000000000, 0.150767235919223, 0.000000000000000 ] # b* - [ 0.000271244987008, 0.000000000000000, 0.166284588360252 ] # c*unit_cell: lattice: - [ 6.453745220000000, 0.000000000000000, -0.010527410000000 ] # a - [ 0.000000000000000, 6.632740820000000, 0.000000000000000 ] # b - [ -3.209855180000000, 0.000000000000000, 6.019022370000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.370566530000000, 0.398608150000000, 0.266080550000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.629433470000000, 0.898608150000000, 0.233919450000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.629433470000000, 0.601391850000000, 0.733919450000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.370566530000000, 0.101391850000000, 0.766080550000000 ] mass: 15.999400 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.159859290000000, 0.653196320000000, 0.912150530000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.159859290000000, 0.846803680000000, 0.412150530000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.840140710000000, 0.346803680000000, 0.087849470000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.840140710000000, 0.153196320000000, 0.587849470000000 ] mass: 39.098300 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.660681770000000, 0.874982980000000, 0.921139670000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.660681770000000, 0.625017020000000, 0.421139670000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.339318230000000, 0.125017020000000, 0.078860330000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.339318230000000, 0.374982980000000, 0.578860330000000 ] mass: 112.411000 reduced_to: 14supercell: lattice: - [ 12.907490440000000, 0.000000000000000, -0.021054820000000 ] # a - [ 0.000000000000000, 13.265481640000001, 0.000000000000000 ] # b - [ -6.419710360000000, 0.000000000000000, 12.038044740000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.185283265000000, 0.199304075000000, 0.133040275000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.685283265000000, 0.199304075000000, 0.133040275000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.185283265000000, 0.699304075000000, 0.133040275000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.685283265000000, 0.699304075000000, 0.133040275000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.185283265000000, 0.199304075000000, 0.633040275000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.685283265000000, 0.199304075000000, 0.633040275000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.185283265000000, 0.699304075000000, 0.633040275000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.685283265000000, 0.699304075000000, 0.633040275000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.314716735000000, 0.449304075000000, 0.116959725000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.814716735000000, 0.449304075000000, 0.116959725000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.314716735000000, 0.949304075000000, 0.116959725000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.814716735000000, 0.949304075000000, 0.116959725000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.314716735000000, 0.449304075000000, 0.616959725000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.814716735000000, 0.449304075000000, 0.616959725000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.314716735000000, 0.949304075000000, 0.616959725000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.814716735000000, 0.949304075000000, 0.616959725000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.314716735000000, 0.300695925000000, 0.366959725000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.814716735000000, 0.300695925000000, 0.366959725000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.314716735000000, 0.800695925000000, 0.366959725000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.814716735000000, 0.800695925000000, 0.366959725000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.314716735000000, 0.300695925000000, 0.866959725000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.814716735000000, 0.300695925000000, 0.866959725000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.314716735000000, 0.800695925000000, 0.866959725000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.814716735000000, 0.800695925000000, 0.866959725000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.185283265000000, 0.050695925000000, 0.383040275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.685283265000000, 0.050695925000000, 0.383040275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.185283265000000, 0.550695925000000, 0.383040275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.685283265000000, 0.550695925000000, 0.383040275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.185283265000000, 0.050695925000000, 0.883040275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.685283265000000, 0.050695925000000, 0.883040275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.185283265000000, 0.550695925000000, 0.883040275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.685283265000000, 0.550695925000000, 0.883040275000000 ] mass: 15.999400 reduced_to: 41 - symbol: K # 49 coordinates: [ 0.079929645000000, 0.326598160000000, 0.456075265000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.579929645000000, 0.326598160000000, 0.456075265000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.079929645000000, 0.826598160000000, 0.456075265000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.579929645000000, 0.826598160000000, 0.456075265000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.079929645000000, 0.326598160000000, 0.956075265000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 54 coordinates: [ 0.579929645000000, 0.326598160000000, 0.956075265000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 55 coordinates: [ 0.079929645000000, 0.826598160000000, 0.956075265000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 56 coordinates: [ 0.579929645000000, 0.826598160000000, 0.956075265000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 57 coordinates: [ 0.079929645000000, 0.423401840000000, 0.206075265000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.579929645000000, 0.423401840000000, 0.206075265000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.079929645000000, 0.923401840000000, 0.206075265000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.579929645000000, 0.923401840000000, 0.206075265000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.079929645000000, 0.423401840000000, 0.706075265000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 62 coordinates: [ 0.579929645000000, 0.423401840000000, 0.706075265000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 63 coordinates: [ 0.079929645000000, 0.923401840000000, 0.706075265000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 64 coordinates: [ 0.579929645000000, 0.923401840000000, 0.706075265000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 65 coordinates: [ 0.420070355000000, 0.173401840000000, 0.043924735000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.920070355000000, 0.173401840000000, 0.043924735000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.420070355000000, 0.673401840000000, 0.043924735000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.920070355000000, 0.673401840000000, 0.043924735000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.420070355000000, 0.173401840000000, 0.543924735000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 70 coordinates: [ 0.920070355000000, 0.173401840000000, 0.543924735000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 71 coordinates: [ 0.420070355000000, 0.673401840000000, 0.543924735000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 72 coordinates: [ 0.920070355000000, 0.673401840000000, 0.543924735000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 73 coordinates: [ 0.420070355000000, 0.076598160000000, 0.293924735000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.920070355000000, 0.076598160000000, 0.293924735000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.420070355000000, 0.576598160000000, 0.293924735000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.920070355000000, 0.576598160000000, 0.293924735000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.420070355000000, 0.076598160000000, 0.793924735000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.920070355000000, 0.076598160000000, 0.793924735000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.420070355000000, 0.576598160000000, 0.793924735000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.920070355000000, 0.576598160000000, 0.793924735000000 ] mass: 39.098300 reduced_to: 73 - symbol: Cd # 81 coordinates: [ 0.330340885000000, 0.437491490000000, 0.460569835000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 82 coordinates: [ 0.830340885000000, 0.437491490000000, 0.460569835000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 83 coordinates: [ 0.330340885000000, 0.937491490000000, 0.460569835000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 84 coordinates: [ 0.830340885000000, 0.937491490000000, 0.460569835000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 85 coordinates: [ 0.330340885000000, 0.437491490000000, 0.960569835000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 86 coordinates: [ 0.830340885000000, 0.437491490000000, 0.960569835000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 87 coordinates: [ 0.330340885000000, 0.937491490000000, 0.960569835000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 88 coordinates: [ 0.830340885000000, 0.937491490000000, 0.960569835000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 89 coordinates: [ 0.330340885000000, 0.312508510000000, 0.210569835000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 90 coordinates: [ 0.830340885000000, 0.312508510000000, 0.210569835000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 91 coordinates: [ 0.330340885000000, 0.812508510000000, 0.210569835000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 92 coordinates: [ 0.830340885000000, 0.812508510000000, 0.210569835000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 93 coordinates: [ 0.330340885000000, 0.312508510000000, 0.710569835000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 94 coordinates: [ 0.830340885000000, 0.312508510000000, 0.710569835000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 95 coordinates: [ 0.330340885000000, 0.812508510000000, 0.710569835000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 96 coordinates: [ 0.830340885000000, 0.812508510000000, 0.710569835000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 97 coordinates: [ 0.169659115000000, 0.062508510000000, 0.039430165000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.669659115000000, 0.062508510000000, 0.039430165000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.169659115000000, 0.562508510000000, 0.039430165000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.669659115000000, 0.562508510000000, 0.039430165000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.169659115000000, 0.062508510000000, 0.539430165000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.669659115000000, 0.062508510000000, 0.539430165000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.169659115000000, 0.562508510000000, 0.539430165000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 104 coordinates: [ 0.669659115000000, 0.562508510000000, 0.539430165000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 105 coordinates: [ 0.169659115000000, 0.187491490000000, 0.289430165000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 106 coordinates: [ 0.669659115000000, 0.187491490000000, 0.289430165000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 107 coordinates: [ 0.169659115000000, 0.687491490000000, 0.289430165000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 108 coordinates: [ 0.669659115000000, 0.687491490000000, 0.289430165000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 109 coordinates: [ 0.169659115000000, 0.187491490000000, 0.789430165000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 110 coordinates: [ 0.669659115000000, 0.187491490000000, 0.789430165000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 111 coordinates: [ 0.169659115000000, 0.687491490000000, 0.789430165000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 112 coordinates: [ 0.669659115000000, 0.687491490000000, 0.789430165000000 ] mass: 112.411000 reduced_to: 105born_effective_charge:- # 1 (O) - [ -2.965527050000000, 0.602708680000000, -0.331779260000000 ] - [ 0.631736710000000, -1.895250660000000, 0.157944700000000 ] - [ -0.393805180000000, 0.329388410000000, -1.618720580000000 ]- # 2 (O) - [ -2.024482800000000, -0.330231780000000, 0.153414570000000 ] - [ 0.045144610000000, -2.603291920000000, -0.903365000000000 ] - [ 0.157741920000000, -0.499315600000000, -2.349907690000000 ]- # 3 (O) - [ -2.024482800000000, 0.330231780000000, 0.153414570000000 ] - [ -0.045144610000000, -2.603291920000000, 0.903365000000000 ] - [ 0.157741920000000, 0.499315600000000, -2.349907690000000 ]- # 4 (O) - [ -2.024482800000000, -0.330231780000000, 0.153414570000000 ] - [ 0.045144610000000, -2.603291920000000, -0.903365000000000 ] - [ 0.157741920000000, -0.499315600000000, -2.349907690000000 ]- # 5 (O) - [ -2.965527050000000, -0.602708680000000, -0.331779260000000 ] - [ -0.631736710000000, -1.895250660000000, -0.157944700000000 ] - [ -0.393805180000000, -0.329388410000000, -1.618720580000000 ]- # 6 (O) - [ -2.024482800000000, 0.330231780000000, 0.153414570000000 ] - [ -0.045144610000000, -2.603291920000000, 0.903365000000000 ] - [ 0.157741920000000, 0.499315600000000, -2.349907690000000 ]- # 7 (K) - [ 1.121041020000000, 0.000601430000000, 0.065987250000000 ] - [ -0.002425720000000, 1.139272900000000, -0.028917380000000 ] - [ 0.074544570000000, 0.003418130000000, 1.149528540000000 ]- # 8 (K) - [ 1.121041020000000, -0.000601430000000, 0.065987250000000 ] - [ 0.002425720000000, 1.139272900000000, 0.028917380000000 ] - [ 0.074544570000000, -0.003418130000000, 1.149528540000000 ]- # 9 (K) - [ 1.121041020000000, 0.000601430000000, 0.065987250000000 ] - [ -0.002425720000000, 1.139272900000000, -0.028917380000000 ] - [ 0.074544570000000, 0.003418130000000, 1.149528540000000 ]- # 10 (K) - [ 1.121041020000000, -0.000601430000000, 0.065987250000000 ] - [ 0.002425720000000, 1.139272900000000, 0.028917380000000 ] - [ 0.074544570000000, -0.003418130000000, 1.149528540000000 ]- # 11 (Cd) - [ 2.386205310000000, -0.015530720000000, -0.053512190000000 ] - [ -0.000061540000000, 2.411644350000000, 0.075861570000000 ] - [ -0.035383900000000, 0.666581220000000, 2.009739430000000 ]- # 12 (Cd) - [ 2.386205310000000, 0.015530720000000, -0.053512190000000 ] - [ 0.000061540000000, 2.411644350000000, -0.075861570000000 ] - [ -0.035383900000000, -0.666581220000000, 2.009739430000000 ]- # 13 (Cd) - [ 2.386205310000000, -0.015530720000000, -0.053512190000000 ] - [ -0.000061540000000, 2.411644350000000, 0.075861570000000 ] - [ -0.035383900000000, 0.666581220000000, 2.009739430000000 ]- # 14 (Cd) - [ 2.386205310000000, 0.015530720000000, -0.053512190000000 ] - [ 0.000061540000000, 2.411644350000000, -0.075861570000000 ] - [ -0.035383900000000, -0.666581220000000, 2.009739430000000 ]dielectric_constant: - 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