# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc15932d-5393-421b-bbbf-dc794af3ed6f/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 K2CdO2 / Pbcn (60) / materials id 27742](https://mdr.nims.go.jp/datasets/d96f2b4d-477b-4bf0-addc-06f6d0d2db6d) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.034011590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.203533840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.227228560000000 ] # c points: - symbol: O # 1 coordinates: [ 0.098021410000000, 0.800418340000000, 0.479796440000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.098021410000000, 0.199581660000000, 0.979796440000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.401978590000000, 0.300418340000000, 0.479796440000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.598021410000000, 0.699581660000000, 0.520203560000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.901978590000000, 0.199581660000000, 0.520203560000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.901978590000000, 0.800418340000000, 0.020203560000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.401978590000000, 0.699581660000000, 0.979796440000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.598021410000000, 0.300418340000000, 0.020203560000000 ] mass: 15.999400 - symbol: K # 9 coordinates: [ 0.344602860000000, 0.896086820000000, 0.607434370000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.844602860000000, 0.603913180000000, 0.392565630000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.344602860000000, 0.103913180000000, 0.107434370000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.844602860000000, 0.396086820000000, 0.892565630000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.655397140000000, 0.103913180000000, 0.392565630000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.155397140000000, 0.396086820000000, 0.607434370000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.155397140000000, 0.603913180000000, 0.107434370000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.655397140000000, 0.896086820000000, 0.892565630000000 ] mass: 39.098300 - symbol: Cd # 17 coordinates: [ 0.500000000000000, 0.538348220000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.461651780000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.038348220000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.961651780000000, 0.750000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.099661036967170, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.161198443627737, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.160585080564314 ] # c*unit_cell: lattice: - [ 10.034011590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.203533840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.227228560000000 ] # c points: - symbol: O # 1 coordinates: [ 0.098021410000000, 0.800418340000000, 0.479796440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.098021410000000, 0.199581660000000, 0.979796440000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.401978590000000, 0.300418340000000, 0.479796440000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.598021410000000, 0.699581660000000, 0.520203560000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.901978590000000, 0.199581660000000, 0.520203560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.901978590000000, 0.800418340000000, 0.020203560000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.401978590000000, 0.699581660000000, 0.979796440000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.598021410000000, 0.300418340000000, 0.020203560000000 ] mass: 15.999400 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.344602860000000, 0.896086820000000, 0.607434370000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.844602860000000, 0.603913180000000, 0.392565630000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.344602860000000, 0.103913180000000, 0.107434370000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.844602860000000, 0.396086820000000, 0.892565630000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.655397140000000, 0.103913180000000, 0.392565630000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.155397140000000, 0.396086820000000, 0.607434370000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.155397140000000, 0.603913180000000, 0.107434370000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.655397140000000, 0.896086820000000, 0.892565630000000 ] mass: 39.098300 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.500000000000000, 0.538348220000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.461651780000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.038348220000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.961651780000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 10.034011590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.407067680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.454457120000001 ] # c points: - symbol: O # 1 coordinates: [ 0.098021410000000, 0.400209170000000, 0.239898220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.098021410000000, 0.900209170000000, 0.239898220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.098021410000000, 0.400209170000000, 0.739898220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.098021410000000, 0.900209170000000, 0.739898220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.098021410000000, 0.099790830000000, 0.489898220000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.098021410000000, 0.599790830000000, 0.489898220000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.098021410000000, 0.099790830000000, 0.989898220000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.098021410000000, 0.599790830000000, 0.989898220000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.401978590000000, 0.150209170000000, 0.239898220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.401978590000000, 0.650209170000000, 0.239898220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.401978590000000, 0.150209170000000, 0.739898220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.401978590000000, 0.650209170000000, 0.739898220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.598021410000000, 0.349790830000000, 0.260101780000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.598021410000000, 0.849790830000000, 0.260101780000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.598021410000000, 0.349790830000000, 0.760101780000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.598021410000000, 0.849790830000000, 0.760101780000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.901978590000000, 0.099790830000000, 0.260101780000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.901978590000000, 0.599790830000000, 0.260101780000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.901978590000000, 0.099790830000000, 0.760101780000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.901978590000000, 0.599790830000000, 0.760101780000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.901978590000000, 0.400209170000000, 0.010101780000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.901978590000000, 0.900209170000000, 0.010101780000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.901978590000000, 0.400209170000000, 0.510101780000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.901978590000000, 0.900209170000000, 0.510101780000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.401978590000000, 0.349790830000000, 0.489898220000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.401978590000000, 0.849790830000000, 0.489898220000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.401978590000000, 0.349790830000000, 0.989898220000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.401978590000000, 0.849790830000000, 0.989898220000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.598021410000000, 0.150209170000000, 0.010101780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.598021410000000, 0.650209170000000, 0.010101780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.598021410000000, 0.150209170000000, 0.510101780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.598021410000000, 0.650209170000000, 0.510101780000000 ] mass: 15.999400 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.344602860000000, 0.448043410000000, 0.303717185000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.344602860000000, 0.948043410000000, 0.303717185000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.344602860000000, 0.448043410000000, 0.803717185000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.344602860000000, 0.948043410000000, 0.803717185000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.844602860000000, 0.301956590000000, 0.196282815000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.844602860000000, 0.801956590000000, 0.196282815000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.844602860000000, 0.301956590000000, 0.696282815000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.844602860000000, 0.801956590000000, 0.696282815000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.344602860000000, 0.051956590000000, 0.053717185000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.344602860000000, 0.551956590000000, 0.053717185000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.344602860000000, 0.051956590000000, 0.553717185000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.344602860000000, 0.551956590000000, 0.553717185000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.844602860000000, 0.198043410000000, 0.446282815000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.844602860000000, 0.698043410000000, 0.446282815000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 47 coordinates: [ 0.844602860000000, 0.198043410000000, 0.946282815000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 48 coordinates: [ 0.844602860000000, 0.698043410000000, 0.946282815000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 49 coordinates: [ 0.655397140000000, 0.051956590000000, 0.196282815000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.655397140000000, 0.551956590000000, 0.196282815000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.655397140000000, 0.051956590000000, 0.696282815000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.655397140000000, 0.551956590000000, 0.696282815000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.155397140000000, 0.198043410000000, 0.303717185000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.155397140000000, 0.698043410000000, 0.303717185000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 55 coordinates: [ 0.155397140000000, 0.198043410000000, 0.803717185000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 56 coordinates: [ 0.155397140000000, 0.698043410000000, 0.803717185000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 57 coordinates: [ 0.155397140000000, 0.301956590000000, 0.053717185000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.155397140000000, 0.801956590000000, 0.053717185000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.155397140000000, 0.301956590000000, 0.553717185000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.155397140000000, 0.801956590000000, 0.553717185000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.655397140000000, 0.448043410000000, 0.446282815000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.655397140000000, 0.948043410000000, 0.446282815000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 63 coordinates: [ 0.655397140000000, 0.448043410000000, 0.946282815000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 64 coordinates: [ 0.655397140000000, 0.948043410000000, 0.946282815000000 ] mass: 39.098300 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.500000000000000, 0.269174110000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.500000000000000, 0.769174110000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.500000000000000, 0.269174110000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.500000000000000, 0.769174110000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.500000000000000, 0.230825890000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.500000000000000, 0.730825890000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.500000000000000, 0.230825890000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.500000000000000, 0.730825890000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.000000000000000, 0.019174110000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.000000000000000, 0.519174110000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.000000000000000, 0.019174110000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.000000000000000, 0.519174110000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.000000000000000, 0.480825890000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.000000000000000, 0.980825890000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.000000000000000, 0.480825890000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.000000000000000, 0.980825890000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.793472880000000, 0.364794480000000, 0.056375080000000 ] - [ 0.358555760000000, -1.927588790000000, -0.156723140000000 ] - [ -0.025060920000000, 0.095671350000000, -2.294722800000000 ]- # 2 (O) - [ -1.793472880000000, -0.364794480000000, 0.056375080000000 ] - [ -0.358555760000000, -1.927588790000000, 0.156723140000000 ] - [ -0.025060920000000, -0.095671350000000, -2.294722800000000 ]- # 3 (O) - [ -1.793472880000000, -0.364794480000000, -0.056375080000000 ] - [ -0.358555760000000, -1.927588790000000, -0.156723140000000 ] - [ 0.025060920000000, 0.095671350000000, -2.294722800000000 ]- # 4 (O) - [ -1.793472880000000, -0.364794480000000, -0.056375080000000 ] - [ -0.358555760000000, -1.927588790000000, -0.156723140000000 ] - [ 0.025060920000000, 0.095671350000000, -2.294722800000000 ]- # 5 (O) - [ -1.793472880000000, 0.364794480000000, 0.056375080000000 ] - [ 0.358555760000000, -1.927588790000000, -0.156723140000000 ] - [ -0.025060920000000, 0.095671350000000, -2.294722800000000 ]- # 6 (O) - [ -1.793472880000000, -0.364794480000000, 0.056375080000000 ] - [ -0.358555760000000, -1.927588790000000, 0.156723140000000 ] - [ -0.025060920000000, -0.095671350000000, -2.294722800000000 ]- # 7 (O) - [ -1.793472880000000, 0.364794480000000, -0.056375080000000 ] - [ 0.358555760000000, -1.927588790000000, 0.156723140000000 ] - [ 0.025060920000000, -0.095671350000000, -2.294722800000000 ]- # 8 (O) - [ -1.793472880000000, 0.364794480000000, -0.056375080000000 ] - [ 0.358555760000000, -1.927588790000000, 0.156723140000000 ] - [ 0.025060920000000, -0.095671350000000, -2.294722800000000 ]- # 9 (K) - [ 1.200536640000000, -0.065323900000000, 0.036748400000000 ] - [ -0.140110900000000, 1.192483250000000, -0.090414360000000 ] - [ -0.026349260000000, -0.046819670000000, 1.034828890000000 ]- # 10 (K) - [ 1.200536640000000, 0.065323900000000, -0.036748400000000 ] - [ 0.140110900000000, 1.192483250000000, -0.090414360000000 ] - [ 0.026349260000000, -0.046819670000000, 1.034828890000000 ]- # 11 (K) - [ 1.200536640000000, 0.065323900000000, 0.036748400000000 ] - [ 0.140110900000000, 1.192483250000000, 0.090414360000000 ] - [ -0.026349260000000, 0.046819670000000, 1.034828890000000 ]- # 12 (K) - [ 1.200536640000000, -0.065323900000000, -0.036748400000000 ] - [ -0.140110900000000, 1.192483250000000, 0.090414360000000 ] - [ 0.026349260000000, 0.046819670000000, 1.034828890000000 ]- # 13 (K) - [ 1.200536640000000, -0.065323900000000, 0.036748400000000 ] - [ -0.140110900000000, 1.192483250000000, -0.090414360000000 ] - [ -0.026349260000000, -0.046819670000000, 1.034828890000000 ]- # 14 (K) - [ 1.200536640000000, 0.065323900000000, -0.036748400000000 ] - [ 0.140110900000000, 1.192483250000000, -0.090414360000000 ] - [ 0.026349260000000, -0.046819670000000, 1.034828890000000 ]- # 15 (K) - [ 1.200536640000000, -0.065323900000000, -0.036748400000000 ] - [ -0.140110900000000, 1.192483250000000, 0.090414360000000 ] - [ 0.026349260000000, 0.046819670000000, 1.034828890000000 ]- # 16 (K) - [ 1.200536640000000, 0.065323900000000, 0.036748400000000 ] - [ 0.140110900000000, 1.192483250000000, 0.090414360000000 ] - [ -0.026349260000000, 0.046819670000000, 1.034828890000000 ]- # 17 (Cd) - [ 1.185872490000000, 0.000000000000000, 0.151364920000000 ] - [ 0.000000000000000, 1.470211080000000, 0.000000000000000 ] - [ 0.025700120000000, 0.000000000000000, 2.519787800000000 ]- # 18 (Cd) - [ 1.185872490000000, 0.000000000000000, 0.151364920000000 ] - [ 0.000000000000000, 1.470211080000000, 0.000000000000000 ] - [ 0.025700120000000, 0.000000000000000, 2.519787800000000 ]- # 19 (Cd) - [ 1.185872490000000, 0.000000000000000, -0.151364920000000 ] - [ 0.000000000000000, 1.470211080000000, 0.000000000000000 ] - [ -0.025700120000000, 0.000000000000000, 2.519787800000000 ]- # 20 (Cd) - [ 1.185872490000000, 0.000000000000000, -0.151364920000000 ] - [ 0.000000000000000, 1.470211080000000, 0.000000000000000 ] - [ -0.025700120000000, 0.000000000000000, 2.519787800000000 ]dielectric_constant: - [ 3.491827750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.632887970000000, 0.000000000000000 ] - 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