# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ba94ee7-c359-42fa-a286-1d49ce72d487/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 KCdF3 / Pnma (62) / materials id 9628](https://mdr.nims.go.jp/datasets/3bafcb73-46f3-4e4e-947d-3d6c71252beb) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.203641300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.669763059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.098344080000000 ] # c points: - symbol: F # 1 coordinates: [ 0.289298100000000, 0.458550310000000, 0.709124760000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.789298100000000, 0.041449690000000, 0.790875240000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.210701900000000, 0.541449690000000, 0.209124760000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.710701900000000, 0.958550310000000, 0.290875240000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.710701900000000, 0.541449690000000, 0.290875240000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.210701900000000, 0.958550310000000, 0.209124760000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.789298100000000, 0.458550310000000, 0.790875240000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.289298100000000, 0.041449690000000, 0.709124760000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.475627340000000, 0.250000000000000, 0.078128910000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.975627340000000, 0.250000000000000, 0.421871090000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.024372660000000, 0.750000000000000, 0.578128910000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.524372660000000, 0.750000000000000, 0.921871090000000 ] mass: 18.998403 - symbol: K # 13 coordinates: [ 0.042026570000000, 0.250000000000000, 0.989594800000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.542026570000000, 0.250000000000000, 0.510405200000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.457973430000000, 0.750000000000000, 0.489594800000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.957973430000000, 0.750000000000000, 0.010405200000000 ] mass: 39.098300 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.161195651334644, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.115343405936171, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.163978940328995 ] # c*unit_cell: lattice: - [ 6.203641300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.669763059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.098344080000000 ] # c points: - symbol: F # 1 coordinates: [ 0.289298100000000, 0.458550310000000, 0.709124760000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.789298100000000, 0.041449690000000, 0.790875240000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.210701900000000, 0.541449690000000, 0.209124760000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.710701900000000, 0.958550310000000, 0.290875240000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.710701900000000, 0.541449690000000, 0.290875240000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.210701900000000, 0.958550310000000, 0.209124760000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.789298100000000, 0.458550310000000, 0.790875240000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.289298100000000, 0.041449690000000, 0.709124760000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.475627340000000, 0.250000000000000, 0.078128910000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.975627340000000, 0.250000000000000, 0.421871090000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.024372660000000, 0.750000000000000, 0.578128910000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.524372660000000, 0.750000000000000, 0.921871090000000 ] mass: 18.998403 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.042026570000000, 0.250000000000000, 0.989594800000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.542026570000000, 0.250000000000000, 0.510405200000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.457973430000000, 0.750000000000000, 0.489594800000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.957973430000000, 0.750000000000000, 0.010405200000000 ] mass: 39.098300 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 12.407282600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.669763059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.196688160000001 ] # c points: - symbol: F # 1 coordinates: [ 0.144649050000000, 0.458550310000000, 0.354562380000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.644649050000000, 0.458550310000000, 0.354562380000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.144649050000000, 0.458550310000000, 0.854562380000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.644649050000000, 0.458550310000000, 0.854562380000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.394649050000000, 0.041449690000000, 0.395437620000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.894649050000000, 0.041449690000000, 0.395437620000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.394649050000000, 0.041449690000000, 0.895437620000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.894649050000000, 0.041449690000000, 0.895437620000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.105350950000000, 0.541449690000000, 0.104562380000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.605350950000000, 0.541449690000000, 0.104562380000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.105350950000000, 0.541449690000000, 0.604562380000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.605350950000000, 0.541449690000000, 0.604562380000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.355350950000000, 0.958550310000000, 0.145437620000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.855350950000000, 0.958550310000000, 0.145437620000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.355350950000000, 0.958550310000000, 0.645437620000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.855350950000000, 0.958550310000000, 0.645437620000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.355350950000000, 0.541449690000000, 0.145437620000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.855350950000000, 0.541449690000000, 0.145437620000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.355350950000000, 0.541449690000000, 0.645437620000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.855350950000000, 0.541449690000000, 0.645437620000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.105350950000000, 0.958550310000000, 0.104562380000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.605350950000000, 0.958550310000000, 0.104562380000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.105350950000000, 0.958550310000000, 0.604562380000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.605350950000000, 0.958550310000000, 0.604562380000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.394649050000000, 0.458550310000000, 0.395437620000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.894649050000000, 0.458550310000000, 0.395437620000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.394649050000000, 0.458550310000000, 0.895437620000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.894649050000000, 0.458550310000000, 0.895437620000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.144649050000000, 0.041449690000000, 0.354562380000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.644649050000000, 0.041449690000000, 0.354562380000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.144649050000000, 0.041449690000000, 0.854562380000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.644649050000000, 0.041449690000000, 0.854562380000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.237813670000000, 0.250000000000000, 0.039064455000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.737813670000000, 0.250000000000000, 0.039064455000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.237813670000000, 0.250000000000000, 0.539064455000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.737813670000000, 0.250000000000000, 0.539064455000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.487813670000000, 0.250000000000000, 0.210935545000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.987813670000000, 0.250000000000000, 0.210935545000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.487813670000000, 0.250000000000000, 0.710935545000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.987813670000000, 0.250000000000000, 0.710935545000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.012186330000000, 0.750000000000000, 0.289064455000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.512186330000000, 0.750000000000000, 0.289064455000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.012186330000000, 0.750000000000000, 0.789064455000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.512186330000000, 0.750000000000000, 0.789064455000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.262186330000000, 0.750000000000000, 0.460935545000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.762186330000000, 0.750000000000000, 0.460935545000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.262186330000000, 0.750000000000000, 0.960935545000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.762186330000000, 0.750000000000000, 0.960935545000000 ] mass: 18.998403 reduced_to: 45 - symbol: K # 49 coordinates: [ 0.021013285000000, 0.250000000000000, 0.494797400000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.521013285000000, 0.250000000000000, 0.494797400000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.021013285000000, 0.250000000000000, 0.994797400000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.521013285000000, 0.250000000000000, 0.994797400000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.271013285000000, 0.250000000000000, 0.255202600000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.771013285000000, 0.250000000000000, 0.255202600000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 55 coordinates: [ 0.271013285000000, 0.250000000000000, 0.755202600000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 56 coordinates: [ 0.771013285000000, 0.250000000000000, 0.755202600000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 57 coordinates: [ 0.228986715000000, 0.750000000000000, 0.244797400000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.728986715000000, 0.750000000000000, 0.244797400000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.228986715000000, 0.750000000000000, 0.744797400000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.728986715000000, 0.750000000000000, 0.744797400000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.478986715000000, 0.750000000000000, 0.005202600000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.978986715000000, 0.750000000000000, 0.005202600000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 63 coordinates: [ 0.478986715000000, 0.750000000000000, 0.505202600000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 64 coordinates: [ 0.978986715000000, 0.750000000000000, 0.505202600000000 ] mass: 39.098300 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, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (F) - [ -1.316106480000000, 0.024878490000000, -0.393294460000000 ] - [ 0.027040010000000, -0.903890210000000, 0.008277770000000 ] - [ -0.389174780000000, 0.004827420000000, -1.282558570000000 ]- # 2 (F) - [ -1.316106480000000, -0.024878490000000, 0.393294460000000 ] - [ -0.027040010000000, -0.903890210000000, 0.008277770000000 ] - [ 0.389174780000000, 0.004827420000000, -1.282558570000000 ]- # 3 (F) - [ -1.316106480000000, 0.024878490000000, 0.393294460000000 ] - [ 0.027040010000000, -0.903890210000000, -0.008277770000000 ] - [ 0.389174780000000, -0.004827420000000, -1.282558570000000 ]- # 4 (F) - [ -1.316106480000000, -0.024878490000000, -0.393294460000000 ] - [ -0.027040010000000, -0.903890210000000, -0.008277770000000 ] - [ -0.389174780000000, -0.004827420000000, -1.282558570000000 ]- # 5 (F) - [ -1.316106480000000, 0.024878490000000, -0.393294460000000 ] - [ 0.027040010000000, -0.903890210000000, 0.008277770000000 ] - [ -0.389174780000000, 0.004827420000000, -1.282558570000000 ]- # 6 (F) - [ -1.316106480000000, -0.024878490000000, 0.393294460000000 ] - [ -0.027040010000000, -0.903890210000000, 0.008277770000000 ] - [ 0.389174780000000, 0.004827420000000, -1.282558570000000 ]- # 7 (F) - [ -1.316106480000000, 0.024878490000000, 0.393294460000000 ] - [ 0.027040010000000, -0.903890210000000, -0.008277770000000 ] - [ 0.389174780000000, -0.004827420000000, -1.282558570000000 ]- # 8 (F) - [ -1.316106480000000, -0.024878490000000, -0.393294460000000 ] - [ -0.027040010000000, -0.903890210000000, -0.008277770000000 ] - [ -0.389174780000000, -0.004827420000000, -1.282558570000000 ]- # 9 (F) - [ -0.872107150000000, 0.000000000000000, -0.039522080000000 ] - [ 0.000000000000000, -1.687327450000000, 0.000000000000000 ] - [ -0.009025330000000, 0.000000000000000, -0.935260090000000 ]- # 10 (F) - [ -0.872107150000000, 0.000000000000000, 0.039522080000000 ] - [ 0.000000000000000, -1.687327450000000, 0.000000000000000 ] - [ 0.009025330000000, 0.000000000000000, -0.935260090000000 ]- # 11 (F) - [ -0.872107150000000, 0.000000000000000, 0.039522080000000 ] - [ 0.000000000000000, -1.687327450000000, 0.000000000000000 ] - [ 0.009025330000000, 0.000000000000000, -0.935260090000000 ]- # 12 (F) - [ -0.872107150000000, 0.000000000000000, -0.039522080000000 ] - [ 0.000000000000000, -1.687327450000000, 0.000000000000000 ] - [ -0.009025330000000, 0.000000000000000, -0.935260090000000 ]- # 13 (K) - [ 1.179535050000000, 0.000000000000000, 0.047735510000000 ] - [ 0.000000000000000, 1.173751280000000, 0.000000000000000 ] - [ 0.040236190000000, 0.000000000000000, 1.190390580000000 ]- # 14 (K) - [ 1.179535050000000, 0.000000000000000, -0.047735510000000 ] - [ 0.000000000000000, 1.173751280000000, 0.000000000000000 ] - [ -0.040236190000000, 0.000000000000000, 1.190390580000000 ]- # 15 (K) - [ 1.179535050000000, 0.000000000000000, -0.047735510000000 ] - [ 0.000000000000000, 1.173751280000000, 0.000000000000000 ] - [ -0.040236190000000, 0.000000000000000, 1.190390580000000 ]- # 16 (K) - [ 1.179535050000000, 0.000000000000000, 0.047735510000000 ] - [ 0.000000000000000, 1.173751280000000, 0.000000000000000 ] - [ 0.040236190000000, 0.000000000000000, 1.190390580000000 ]- # 17 (Cd) - [ 2.324785050000000, -0.033441520000000, -0.058573400000000 ] - [ -0.048634180000000, 2.321356590000000, -0.075920090000000 ] - [ 0.074656210000000, 0.115431060000000, 2.309986660000000 ]- # 18 (Cd) - [ 2.324785050000000, 0.033441520000000, 0.058573400000000 ] - [ 0.048634180000000, 2.321356590000000, -0.075920090000000 ] - [ -0.074656210000000, 0.115431060000000, 2.309986660000000 ]- # 19 (Cd) - [ 2.324785050000000, -0.033441520000000, 0.058573400000000 ] - [ -0.048634180000000, 2.321356590000000, 0.075920090000000 ] - [ -0.074656210000000, -0.115431060000000, 2.309986660000000 ]- # 20 (Cd) - [ 2.324785050000000, 0.033441520000000, -0.058573400000000 ] - [ 0.048634180000000, 2.321356590000000, 0.075920090000000 ] - [ 0.074656210000000, -0.115431060000000, 2.309986660000000 ]dielectric_constant: - [ 2.386615190000000, 0.000000000000000, 0.000000000000000 ] - 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