# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22af1847-2f2c-4f72-b180-3f969f1bf881/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 Na14Cd2O9 / P-3 (147) / materials id 27559](https://mdr.nims.go.jp/datasets/b923132b-339a-4091-8032-73fc4646d242) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.759485010000000, 0.000000040000000, 0.000000000000000 ] # a - [ -3.379742530000000, 5.853885720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.402704790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.039267660000000, 0.344358590000000, 0.340267680000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.305090930000000, 0.960732340000000, 0.340267680000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.655641410000000, 0.694909070000000, 0.340267680000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.960732340000000, 0.655641410000000, 0.659732320000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.694909070000000, 0.039267660000000, 0.659732320000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.344358590000000, 0.305090930000000, 0.659732320000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.974934510000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.025065490000000 ] mass: 15.999400 - symbol: Na # 10 coordinates: [ 0.641033220000000, 0.958747120000000, 0.907666140000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.682286090000000, 0.641033220000000, 0.092333860000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.041252880000000, 0.682286090000000, 0.907666140000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.937973210000000, 0.624639850000000, 0.409058890000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.317713910000000, 0.358966780000000, 0.907666140000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.253803430000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.746196570000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.358966780000000, 0.041252880000000, 0.092333860000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.624639850000000, 0.686666640000000, 0.590941110000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.686666640000000, 0.062026790000000, 0.409058890000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.375360150000000, 0.313333360000000, 0.409058890000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.062026790000000, 0.375360150000000, 0.590941110000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.313333360000000, 0.937973210000000, 0.590941110000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.958747120000000, 0.317713910000000, 0.092333860000000 ] mass: 22.989769 - symbol: Cd # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.740006060000000 ] mass: 112.411000 - symbol: Cd # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.259993940000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.147940263955621, 0.085413352071765, 0.000000000000000 ] # a* - [ -0.000000001010886, 0.170826702879923, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106352376505910 ] # c*unit_cell: lattice: - [ 6.759485010000000, 0.000000040000000, 0.000000000000000 ] # a - [ -3.379742530000000, 5.853885720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.402704790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.039267660000000, 0.344358590000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.305090930000000, 0.960732340000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.655641410000000, 0.694909070000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.960732340000000, 0.655641410000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.694909070000000, 0.039267660000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.344358590000000, 0.305090930000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.974934510000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.025065490000000 ] mass: 15.999400 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.641033220000000, 0.958747120000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.682286090000000, 0.641033220000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.041252880000000, 0.682286090000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.937973210000000, 0.624639850000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.317713910000000, 0.358966780000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.253803430000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.746196570000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.358966780000000, 0.041252880000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.624639850000000, 0.686666640000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.686666640000000, 0.062026790000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.375360150000000, 0.313333360000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.062026790000000, 0.375360150000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.313333360000000, 0.937973210000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.958747120000000, 0.317713910000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.740006060000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.259993940000000 ] mass: 112.411000 reduced_to: 25supercell: lattice: - [ 13.518970019999999, 0.000000080000000, 0.000000000000000 ] # a - [ -6.759485060000000, 11.707771440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.402704790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.019633830000000, 0.172179295000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.519633830000000, 0.172179295000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.019633830000000, 0.672179295000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.519633830000000, 0.672179295000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.152545465000000, 0.480366170000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.652545465000000, 0.480366170000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.152545465000000, 0.980366170000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.652545465000000, 0.980366170000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.327820705000000, 0.347454535000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.827820705000000, 0.347454535000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.327820705000000, 0.847454535000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.827820705000000, 0.847454535000000, 0.340267680000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.480366170000000, 0.327820705000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.980366170000000, 0.327820705000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.480366170000000, 0.827820705000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.980366170000000, 0.827820705000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.347454535000000, 0.019633830000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.847454535000000, 0.019633830000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.347454535000000, 0.519633830000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.847454535000000, 0.519633830000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.172179295000000, 0.152545465000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.672179295000000, 0.152545465000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.172179295000000, 0.652545465000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.672179295000000, 0.652545465000000, 0.659732320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.974934510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.974934510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.974934510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.974934510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.025065490000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.025065490000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.025065490000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.025065490000000 ] mass: 15.999400 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.320516610000000, 0.479373560000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.820516610000000, 0.479373560000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.320516610000000, 0.979373560000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.820516610000000, 0.979373560000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.341143045000000, 0.320516610000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.841143045000000, 0.320516610000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.341143045000000, 0.820516610000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.841143045000000, 0.820516610000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.020626440000000, 0.341143045000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.520626440000000, 0.341143045000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.020626440000000, 0.841143045000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.520626440000000, 0.841143045000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.468986605000000, 0.312319925000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.968986605000000, 0.312319925000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.468986605000000, 0.812319925000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.968986605000000, 0.812319925000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.158856955000000, 0.179483390000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.658856955000000, 0.179483390000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.158856955000000, 0.679483390000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.658856955000000, 0.679483390000000, 0.907666140000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.253803430000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.253803430000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.253803430000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.253803430000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.746196570000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.746196570000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.746196570000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.746196570000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.179483390000000, 0.020626440000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.679483390000000, 0.020626440000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.179483390000000, 0.520626440000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.679483390000000, 0.520626440000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.312319925000000, 0.343333320000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.812319925000000, 0.343333320000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.312319925000000, 0.843333320000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.812319925000000, 0.843333320000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.343333320000000, 0.031013395000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.843333320000000, 0.031013395000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.343333320000000, 0.531013395000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.843333320000000, 0.531013395000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.187680075000000, 0.156666680000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.687680075000000, 0.156666680000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.187680075000000, 0.656666680000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.687680075000000, 0.656666680000000, 0.409058890000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.031013395000000, 0.187680075000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.531013395000000, 0.187680075000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.031013395000000, 0.687680075000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.531013395000000, 0.687680075000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.156666680000000, 0.468986605000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.656666680000000, 0.468986605000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.156666680000000, 0.968986605000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.656666680000000, 0.968986605000000, 0.590941110000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.479373560000000, 0.158856955000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.979373560000000, 0.158856955000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.479373560000000, 0.658856955000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.979373560000000, 0.658856955000000, 0.092333860000000 ] mass: 22.989769 reduced_to: 89 - symbol: Cd # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.740006060000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.740006060000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.740006060000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.740006060000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.259993940000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.259993940000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.259993940000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.259993940000000 ] mass: 112.411000 reduced_to: 97born_effective_charge:- # 1 (O) - [ -1.745013460000000, -0.225975320000000, 0.107459350000000 ] - [ -0.216386680000000, -2.120583870000000, 0.168875160000000 ] - [ 0.104453540000000, 0.168284140000000, -1.776411650000000 ]- # 2 (O) - [ -1.835142902680831, 0.268422938246083, 0.092520503902347 ] - [ 0.278011577725439, -2.030454427319169, -0.177500107138087 ] - [ 0.093511570024542, -0.174601488989981, -1.776411650000000 ]- # 3 (O) - [ -2.218239632342857, -0.056830578637183, -0.199979853902347 ] - [ -0.047241937358122, -1.647357697657143, 0.008624947138087 ] - [ -0.197965110024542, 0.006317348989982, -1.776411650000000 ]- # 4 (O) - [ -1.745013460000000, -0.225975320000000, 0.107459350000000 ] - [ -0.216386680000000, -2.120583870000000, 0.168875160000000 ] - [ 0.104453540000000, 0.168284140000000, -1.776411650000000 ]- # 5 (O) - [ -1.835142902680831, 0.268422938246083, 0.092520503902347 ] - [ 0.278011577725439, -2.030454427319169, -0.177500107138087 ] - [ 0.093511570024542, -0.174601488989981, -1.776411650000000 ]- # 6 (O) - [ -2.218239632342857, -0.056830578637183, -0.199979853902347 ] - [ -0.047241937358122, -1.647357697657143, 0.008624947138087 ] - [ -0.197965110024542, 0.006317348989982, -1.776411650000000 ]- # 7 (O) - [ -1.792552200000000, -0.042714680000000, 0.000000000000000 ] - [ 0.042714680000000, -1.792552200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.644886070000000 ]- # 8 (O) - [ -1.662502670000000, 0.010082070000000, 0.000000000000000 ] - [ -0.010082070000000, -1.662502670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.137544650000000 ]- # 9 (O) - [ -1.662502670000000, 0.010082070000000, 0.000000000000000 ] - [ -0.010082070000000, -1.662502670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.137544650000000 ]- # 10 (Na) - [ 0.942073860000000, -0.047450760000000, 0.045196730000000 ] - [ -0.038501100000000, 0.936063770000000, -0.100194180000000 ] - [ -0.014863470000000, -0.154202180000000, 0.840621190000000 ]- # 11 (Na) - [ 0.974784539617003, 0.019615580419670, -0.109369070198627 ] - [ 0.028565240201026, 0.903353090382997, 0.010955573827282 ] - [ -0.126111270067330, 0.089973232399093, 0.840621190000000 ]- # 12 (Na) - [ 0.900348045360888, 0.014410689660978, 0.064172340198627 ] - [ 0.023360349696127, 0.977789584639112, 0.089238606172718 ] - [ 0.140974740067330, 0.064228947600907, 0.840621190000000 ]- # 13 (Na) - [ 1.052564660000000, -0.014067290000000, -0.067875140000000 ] - [ 0.020844860000000, 0.817880930000000, -0.107109380000000 ] - [ -0.052227330000000, -0.046111790000000, 1.019047910000000 ]- # 14 (Na) - [ 0.974784539617003, 0.019615580419670, -0.109369070198627 ] - [ 0.028565240201026, 0.903353090382997, 0.010955573827282 ] - [ -0.126111270067330, 0.089973232399093, 0.840621190000000 ]- # 15 (Na) - [ 0.933121680000000, 0.070236600000000, 0.000000000000000 ] - [ -0.070236600000000, 0.933121680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.880809520000000 ]- # 16 (Na) - [ 0.933121680000000, 0.070236600000000, 0.000000000000000 ] - [ -0.070236600000000, 0.933121680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.880809520000000 ]- # 17 (Na) - [ 0.942073860000000, -0.047450760000000, 0.045196730000000 ] - [ -0.038501100000000, 0.936063770000000, -0.100194180000000 ] - [ -0.014863470000000, -0.154202180000000, 0.840621190000000 ]- # 18 (Na) - [ 0.879486636367339, -0.120771503937261, 0.126697014237103 ] - [ -0.085859353190719, 0.990958953632661, -0.005226905629595 ] - [ 0.066047646446465, -0.022174299523460, 1.019047910000000 ]- # 19 (Na) - [ 0.873617088546414, 0.082470568305792, -0.058821874237103 ] - [ 0.117382718735594, 0.996828501453586, 0.112336285629595 ] - [ -0.013820316446465, 0.068286089523460, 1.019047910000000 ]- # 20 (Na) - [ 0.879486636367339, -0.120771503937261, 0.126697014237103 ] - [ -0.085859353190719, 0.990958953632661, -0.005226905629595 ] - [ 0.066047646446465, -0.022174299523460, 1.019047910000000 ]- # 21 (Na) - [ 1.052564660000000, -0.014067290000000, -0.067875140000000 ] - [ 0.020844860000000, 0.817880930000000, -0.107109380000000 ] - [ -0.052227330000000, -0.046111790000000, 1.019047910000000 ]- # 22 (Na) - [ 0.873617088546414, 0.082470568305792, -0.058821874237103 ] - [ 0.117382718735594, 0.996828501453586, 0.112336285629595 ] - [ -0.013820316446465, 0.068286089523460, 1.019047910000000 ]- # 23 (Na) - [ 0.900348045360888, 0.014410689660978, 0.064172340198627 ] - [ 0.023360349696127, 0.977789584639112, 0.089238606172718 ] - [ 0.140974740067330, 0.064228947600907, 0.840621190000000 ]- # 24 (Cd) - [ 1.801178270000000, 0.021214350000000, 0.000000000000000 ] - [ -0.021214350000000, 1.801178270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.829405850000000 ]- # 25 (Cd) - [ 1.801178270000000, 0.021214350000000, 0.000000000000000 ] - [ -0.021214350000000, 1.801178270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.829405850000000 ]dielectric_constant: - 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