# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/130a4cb2-d4ea-46a8-9d3a-e6b1f9686563/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 TiCdO3 / Pmc2_1 (26) / materials id 20940](https://mdr.nims.go.jp/datasets/069fe3ad-07b0-47b2-9bdf-df3a7136e569) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.612876580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.311919120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.435502000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.797314750000000, 0.050717850000000, 0.845698150000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.202685250000000, 0.949282150000000, 0.345698150000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.797314750000000, 0.949282150000000, 0.345698150000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.202685250000000, 0.050717850000000, 0.845698150000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.701346920000000, 0.448394100000000, 0.441334500000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.298653080000000, 0.551605900000000, 0.941334500000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.701346920000000, 0.551605900000000, 0.941334500000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.298653080000000, 0.448394100000000, 0.441334500000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.157475580000000, 0.114545790000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.842524420000000, 0.614545790000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.339734020000000, 0.173686320000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.660265980000000, 0.673686320000000 ] mass: 15.999400 - symbol: Ti # 13 coordinates: [ 0.250630780000000, 0.754552600000000, 0.661524530000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.749369220000000, 0.245447400000000, 0.161524530000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.250630780000000, 0.245447400000000, 0.161524530000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.749369220000000, 0.754552600000000, 0.661524530000000 ] mass: 47.867000 - symbol: Cd # 17 coordinates: [ 0.500000000000000, 0.262673190000000, 0.693799350000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.737326810000000, 0.193799350000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.754493320000000, 0.110954180000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.245506680000000, 0.610954180000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.131356391961894, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.188255878414052, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183975647511490 ] # c*unit_cell: lattice: - [ 7.612876580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.311919120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.435502000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.797314750000000, 0.050717850000000, 0.845698150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.202685250000000, 0.949282150000000, 0.345698150000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.797314750000000, 0.949282150000000, 0.345698150000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.202685250000000, 0.050717850000000, 0.845698150000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.701346920000000, 0.448394100000000, 0.441334500000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.298653080000000, 0.551605900000000, 0.941334500000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.701346920000000, 0.551605900000000, 0.941334500000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.298653080000000, 0.448394100000000, 0.441334500000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.157475580000000, 0.114545790000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.842524420000000, 0.614545790000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.339734020000000, 0.173686320000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.660265980000000, 0.673686320000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.250630780000000, 0.754552600000000, 0.661524530000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.749369220000000, 0.245447400000000, 0.161524530000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.250630780000000, 0.245447400000000, 0.161524530000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.749369220000000, 0.754552600000000, 0.661524530000000 ] mass: 47.867000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.500000000000000, 0.262673190000000, 0.693799350000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.737326810000000, 0.193799350000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.754493320000000, 0.110954180000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.245506680000000, 0.610954180000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 7.612876580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.623838240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.871003999999999 ] # c points: - symbol: O # 1 coordinates: [ 0.797314750000000, 0.025358925000000, 0.422849075000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.797314750000000, 0.525358925000000, 0.422849075000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.797314750000000, 0.025358925000000, 0.922849075000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.797314750000000, 0.525358925000000, 0.922849075000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.202685250000000, 0.474641075000000, 0.172849075000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.202685250000000, 0.974641075000000, 0.172849075000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.202685250000000, 0.474641075000000, 0.672849075000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.202685250000000, 0.974641075000000, 0.672849075000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.797314750000000, 0.474641075000000, 0.172849075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.797314750000000, 0.974641075000000, 0.172849075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.797314750000000, 0.474641075000000, 0.672849075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.797314750000000, 0.974641075000000, 0.672849075000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.202685250000000, 0.025358925000000, 0.422849075000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.202685250000000, 0.525358925000000, 0.422849075000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.202685250000000, 0.025358925000000, 0.922849075000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.202685250000000, 0.525358925000000, 0.922849075000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.701346920000000, 0.224197050000000, 0.220667250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.701346920000000, 0.724197050000000, 0.220667250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.701346920000000, 0.224197050000000, 0.720667250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.701346920000000, 0.724197050000000, 0.720667250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.298653080000000, 0.275802950000000, 0.470667250000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.298653080000000, 0.775802950000000, 0.470667250000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.298653080000000, 0.275802950000000, 0.970667250000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.298653080000000, 0.775802950000000, 0.970667250000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.701346920000000, 0.275802950000000, 0.470667250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.701346920000000, 0.775802950000000, 0.470667250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.701346920000000, 0.275802950000000, 0.970667250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.701346920000000, 0.775802950000000, 0.970667250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.298653080000000, 0.224197050000000, 0.220667250000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.298653080000000, 0.724197050000000, 0.220667250000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.298653080000000, 0.224197050000000, 0.720667250000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.298653080000000, 0.724197050000000, 0.720667250000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.078737790000000, 0.057272895000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.578737790000000, 0.057272895000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.078737790000000, 0.557272895000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.578737790000000, 0.557272895000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.421262210000000, 0.307272895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.921262210000000, 0.307272895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.421262210000000, 0.807272895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.921262210000000, 0.807272895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.169867010000000, 0.086843160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.669867010000000, 0.086843160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.169867010000000, 0.586843160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.669867010000000, 0.586843160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.330132990000000, 0.336843160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.830132990000000, 0.336843160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.330132990000000, 0.836843160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.000000000000000, 0.830132990000000, 0.836843160000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ti # 49 coordinates: [ 0.250630780000000, 0.377276300000000, 0.330762265000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 50 coordinates: [ 0.250630780000000, 0.877276300000000, 0.330762265000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 51 coordinates: [ 0.250630780000000, 0.377276300000000, 0.830762265000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 52 coordinates: [ 0.250630780000000, 0.877276300000000, 0.830762265000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 53 coordinates: [ 0.749369220000000, 0.122723700000000, 0.080762265000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 54 coordinates: [ 0.749369220000000, 0.622723700000000, 0.080762265000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 55 coordinates: [ 0.749369220000000, 0.122723700000000, 0.580762265000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 56 coordinates: [ 0.749369220000000, 0.622723700000000, 0.580762265000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 57 coordinates: [ 0.250630780000000, 0.122723700000000, 0.080762265000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 58 coordinates: [ 0.250630780000000, 0.622723700000000, 0.080762265000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 59 coordinates: [ 0.250630780000000, 0.122723700000000, 0.580762265000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 60 coordinates: [ 0.250630780000000, 0.622723700000000, 0.580762265000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 61 coordinates: [ 0.749369220000000, 0.377276300000000, 0.330762265000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 62 coordinates: [ 0.749369220000000, 0.877276300000000, 0.330762265000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 63 coordinates: [ 0.749369220000000, 0.377276300000000, 0.830762265000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 64 coordinates: [ 0.749369220000000, 0.877276300000000, 0.830762265000000 ] mass: 47.867000 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.500000000000000, 0.131336595000000, 0.346899675000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.500000000000000, 0.631336595000000, 0.346899675000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.500000000000000, 0.131336595000000, 0.846899675000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.500000000000000, 0.631336595000000, 0.846899675000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.500000000000000, 0.368663405000000, 0.096899675000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.500000000000000, 0.868663405000000, 0.096899675000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.500000000000000, 0.368663405000000, 0.596899675000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.500000000000000, 0.868663405000000, 0.596899675000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.000000000000000, 0.377246660000000, 0.055477090000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.000000000000000, 0.877246660000000, 0.055477090000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.000000000000000, 0.377246660000000, 0.555477090000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.000000000000000, 0.877246660000000, 0.555477090000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.000000000000000, 0.122753340000000, 0.305477090000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.000000000000000, 0.622753340000000, 0.305477090000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.000000000000000, 0.122753340000000, 0.805477090000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.000000000000000, 0.622753340000000, 0.805477090000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.030034130000000, -0.181760280000000, -0.050095760000000 ] - [ -0.130273320000000, -3.756271390000000, -1.637633000000000 ] - [ 0.007461670000000, -1.673535500000000, -3.567349480000000 ]- # 2 (O) - [ -2.030034130000000, -0.181760280000000, 0.050095760000000 ] - [ -0.130273320000000, -3.756271390000000, 1.637633000000000 ] - [ -0.007461670000000, 1.673535500000000, -3.567349480000000 ]- # 3 (O) - [ -2.030034130000000, 0.181760280000000, -0.050095760000000 ] - [ 0.130273320000000, -3.756271390000000, 1.637633000000000 ] - [ 0.007461670000000, 1.673535500000000, -3.567349480000000 ]- # 4 (O) - [ -2.030034130000000, 0.181760280000000, 0.050095760000000 ] - [ 0.130273320000000, -3.756271390000000, -1.637633000000000 ] - [ -0.007461670000000, -1.673535500000000, -3.567349480000000 ]- # 5 (O) - [ -2.044782130000000, 0.150318230000000, 0.217509720000000 ] - [ 0.166090350000000, -3.602540150000000, -1.728621710000000 ] - [ 0.126267540000000, -1.799880500000000, -3.831426010000000 ]- # 6 (O) - [ -2.044782130000000, 0.150318230000000, -0.217509720000000 ] - [ 0.166090350000000, -3.602540150000000, 1.728621710000000 ] - [ -0.126267540000000, 1.799880500000000, -3.831426010000000 ]- # 7 (O) - [ -2.044782130000000, -0.150318230000000, 0.217509720000000 ] - [ -0.166090350000000, -3.602540150000000, 1.728621710000000 ] - [ 0.126267540000000, 1.799880500000000, -3.831426010000000 ]- # 8 (O) - [ -2.044782130000000, -0.150318230000000, -0.217509720000000 ] - [ -0.166090350000000, -3.602540150000000, -1.728621710000000 ] - [ -0.126267540000000, -1.799880500000000, -3.831426010000000 ]- # 9 (O) - [ -5.486681920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.047452880000000, -0.129300210000000 ] - [ 0.000000000000000, 0.149109240000000, -1.945889190000000 ]- # 10 (O) - [ -5.486681920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.047452880000000, 0.129300210000000 ] - [ 0.000000000000000, -0.149109240000000, -1.945889190000000 ]- # 11 (O) - [ -5.500863080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.160494710000000, -0.067764840000000 ] - [ 0.000000000000000, 0.265804500000000, -1.793809090000000 ]- # 12 (O) - [ -5.500863080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.160494710000000, 0.067764840000000 ] - [ 0.000000000000000, -0.265804500000000, -1.793809090000000 ]- # 13 (Ti) - [ 6.965550820000001, 0.443237040000000, -0.317181690000000 ] - [ -0.668575180000000, 6.864003970000000, -0.602937280000000 ] - [ -0.243755220000000, 0.281384250000000, 6.730395100000000 ]- # 14 (Ti) - [ 6.965550820000002, 0.443237040000000, 0.317181690000000 ] - [ -0.668575180000000, 6.864003970000000, 0.602937280000000 ] - [ 0.243755220000000, -0.281384250000000, 6.730395100000000 ]- # 15 (Ti) - [ 6.965550820000002, -0.443237040000000, -0.317181690000000 ] - [ 0.668575180000000, 6.864003970000000, 0.602937280000000 ] - [ -0.243755220000000, -0.281384250000000, 6.730395100000000 ]- # 16 (Ti) - [ 6.965550820000002, -0.443237040000000, 0.317181690000000 ] - [ 0.668575180000000, 6.864003970000000, -0.602937280000000 ] - [ 0.243755220000000, 0.281384250000000, 6.730395100000000 ]- # 17 (Cd) - [ 2.622184280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.631926840000000, 0.033489060000000 ] - [ 0.000000000000000, -0.179495610000000, 2.566179340000000 ]- # 18 (Cd) - [ 2.622184280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.631926840000000, -0.033489060000000 ] - [ 0.000000000000000, 0.179495610000000, 2.566179340000000 ]- # 19 (Cd) - [ 2.583891610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.565635870000000, 0.202095430000000 ] - [ 0.000000000000000, 0.045685410000000, 2.510279710000000 ]- # 20 (Cd) - [ 2.583891610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.565635870000000, -0.202095430000000 ] - [ 0.000000000000000, -0.045685410000000, 2.510279710000000 ]dielectric_constant: - 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