# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4439a9d-6a06-4681-b91a-a780ddf9ba14/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 TbScO3 / Pnma (62) / materials id 31119](https://mdr.nims.go.jp/datasets/4f168667-14ea-4ea1-9557-8519a20a63e1) ## 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: - [ 5.704932130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.880622320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.409370320000000 ] # c points: - symbol: O # 1 coordinates: [ 0.305406500000000, 0.567281570000000, 0.691848400000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.194593500000000, 0.432718430000000, 0.191848400000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.805406500000000, 0.932718430000000, 0.808151600000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.694593500000000, 0.067281570000000, 0.308151600000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.694593500000000, 0.432718430000000, 0.308151600000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.805406500000000, 0.567281570000000, 0.808151600000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.194593500000000, 0.067281570000000, 0.191848400000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.305406500000000, 0.932718430000000, 0.691848400000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.554622740000000, 0.250000000000000, 0.871480470000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.945377260000000, 0.750000000000000, 0.371480470000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.054622740000000, 0.250000000000000, 0.628519530000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.445377260000000, 0.750000000000000, 0.128519530000000 ] mass: 15.999400 - symbol: Sc # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Tb # 17 coordinates: [ 0.063695860000000, 0.750000000000000, 0.979551710000000 ] mass: 158.925350 - symbol: Tb # 18 coordinates: [ 0.436304140000000, 0.250000000000000, 0.479551710000000 ] mass: 158.925350 - symbol: Tb # 19 coordinates: [ 0.563695860000000, 0.750000000000000, 0.520448290000000 ] mass: 158.925350 - symbol: Tb # 20 coordinates: [ 0.936304140000000, 0.250000000000000, 0.020448290000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.175286923176771, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126893531931118, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184864400261656 ] # c*unit_cell: lattice: - [ 5.704932130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.880622320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.409370320000000 ] # c points: - symbol: O # 1 coordinates: [ 0.305406500000000, 0.567281570000000, 0.691848400000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.194593500000000, 0.432718430000000, 0.191848400000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.805406500000000, 0.932718430000000, 0.808151600000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.694593500000000, 0.067281570000000, 0.308151600000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.694593500000000, 0.432718430000000, 0.308151600000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.805406500000000, 0.567281570000000, 0.808151600000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.194593500000000, 0.067281570000000, 0.191848400000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.305406500000000, 0.932718430000000, 0.691848400000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.554622740000000, 0.250000000000000, 0.871480470000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.945377260000000, 0.750000000000000, 0.371480470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.054622740000000, 0.250000000000000, 0.628519530000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.445377260000000, 0.750000000000000, 0.128519530000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sc # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 14 - symbol: Sc # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 15 - symbol: Sc # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 16 - symbol: Tb # 17 coordinates: [ 0.063695860000000, 0.750000000000000, 0.979551710000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 18 coordinates: [ 0.436304140000000, 0.250000000000000, 0.479551710000000 ] mass: 158.925350 reduced_to: 18 - symbol: Tb # 19 coordinates: [ 0.563695860000000, 0.750000000000000, 0.520448290000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 20 coordinates: [ 0.936304140000000, 0.250000000000000, 0.020448290000000 ] mass: 158.925350 reduced_to: 20supercell: lattice: - [ 11.409864260000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.880622320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.818740640000000 ] # c points: - symbol: O # 1 coordinates: [ 0.152703250000000, 0.567281570000000, 0.345924200000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.652703250000000, 0.567281570000000, 0.345924200000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.152703250000000, 0.567281570000000, 0.845924200000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.652703250000000, 0.567281570000000, 0.845924200000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.097296750000000, 0.432718430000000, 0.095924200000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.597296750000000, 0.432718430000000, 0.095924200000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.097296750000000, 0.432718430000000, 0.595924200000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.597296750000000, 0.432718430000000, 0.595924200000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.402703250000000, 0.932718430000000, 0.404075800000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.902703250000000, 0.932718430000000, 0.404075800000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.402703250000000, 0.932718430000000, 0.904075800000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.902703250000000, 0.932718430000000, 0.904075800000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.347296750000000, 0.067281570000000, 0.154075800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.847296750000000, 0.067281570000000, 0.154075800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.347296750000000, 0.067281570000000, 0.654075800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.847296750000000, 0.067281570000000, 0.654075800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.347296750000000, 0.432718430000000, 0.154075800000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.847296750000000, 0.432718430000000, 0.154075800000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.347296750000000, 0.432718430000000, 0.654075800000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.847296750000000, 0.432718430000000, 0.654075800000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.402703250000000, 0.567281570000000, 0.404075800000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.902703250000000, 0.567281570000000, 0.404075800000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.402703250000000, 0.567281570000000, 0.904075800000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.902703250000000, 0.567281570000000, 0.904075800000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.097296750000000, 0.067281570000000, 0.095924200000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.597296750000000, 0.067281570000000, 0.095924200000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.097296750000000, 0.067281570000000, 0.595924200000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.597296750000000, 0.067281570000000, 0.595924200000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.152703250000000, 0.932718430000000, 0.345924200000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.652703250000000, 0.932718430000000, 0.345924200000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.152703250000000, 0.932718430000000, 0.845924200000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.652703250000000, 0.932718430000000, 0.845924200000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.277311370000000, 0.250000000000000, 0.435740235000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.777311370000000, 0.250000000000000, 0.435740235000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.277311370000000, 0.250000000000000, 0.935740235000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.777311370000000, 0.250000000000000, 0.935740235000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.472688630000000, 0.750000000000000, 0.185740235000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.972688630000000, 0.750000000000000, 0.185740235000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.472688630000000, 0.750000000000000, 0.685740235000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.972688630000000, 0.750000000000000, 0.685740235000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.027311370000000, 0.250000000000000, 0.314259765000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.527311370000000, 0.250000000000000, 0.314259765000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.027311370000000, 0.250000000000000, 0.814259765000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.527311370000000, 0.250000000000000, 0.814259765000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.222688630000000, 0.750000000000000, 0.064259765000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.722688630000000, 0.750000000000000, 0.064259765000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.222688630000000, 0.750000000000000, 0.564259765000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.722688630000000, 0.750000000000000, 0.564259765000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sc # 49 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 50 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Sc # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Sc # 63 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Sc # 64 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Tb # 65 coordinates: [ 0.031847930000000, 0.750000000000000, 0.489775855000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 66 coordinates: [ 0.531847930000000, 0.750000000000000, 0.489775855000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 67 coordinates: [ 0.031847930000000, 0.750000000000000, 0.989775855000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 68 coordinates: [ 0.531847930000000, 0.750000000000000, 0.989775855000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 69 coordinates: [ 0.218152070000000, 0.250000000000000, 0.239775855000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 70 coordinates: [ 0.718152070000000, 0.250000000000000, 0.239775855000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 71 coordinates: [ 0.218152070000000, 0.250000000000000, 0.739775855000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 72 coordinates: [ 0.718152070000000, 0.250000000000000, 0.739775855000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 73 coordinates: [ 0.281847930000000, 0.750000000000000, 0.260224145000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 74 coordinates: [ 0.781847930000000, 0.750000000000000, 0.260224145000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 75 coordinates: [ 0.281847930000000, 0.750000000000000, 0.760224145000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 76 coordinates: [ 0.781847930000000, 0.750000000000000, 0.760224145000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 77 coordinates: [ 0.468152070000000, 0.250000000000000, 0.010224145000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 78 coordinates: [ 0.968152070000000, 0.250000000000000, 0.010224145000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 79 coordinates: [ 0.468152070000000, 0.250000000000000, 0.510224145000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 80 coordinates: [ 0.968152070000000, 0.250000000000000, 0.510224145000000 ] mass: 158.925350 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.972830000000000, -0.217120210000000, -0.430854220000000 ] - [ -0.238782650000000, -2.176129650000000, 0.031538340000000 ] - [ -0.403011980000000, -0.013558970000000, -2.711670030000000 ]- # 2 (O) - [ -2.972830000000000, -0.217120210000000, 0.430854220000000 ] - [ -0.238782650000000, -2.176129650000000, -0.031538340000000 ] - [ 0.403011980000000, 0.013558970000000, -2.711670030000000 ]- # 3 (O) - [ -2.972830000000000, 0.217120210000000, 0.430854220000000 ] - [ 0.238782650000000, -2.176129650000000, 0.031538340000000 ] - [ 0.403011980000000, -0.013558970000000, -2.711670030000000 ]- # 4 (O) - [ -2.972830000000000, 0.217120210000000, -0.430854220000000 ] - [ 0.238782650000000, -2.176129650000000, -0.031538340000000 ] - [ -0.403011980000000, 0.013558970000000, -2.711670030000000 ]- # 5 (O) - [ -2.972830000000000, -0.217120210000000, -0.430854220000000 ] - [ -0.238782650000000, -2.176129650000000, 0.031538340000000 ] - [ -0.403011980000000, -0.013558970000000, -2.711670030000000 ]- # 6 (O) - [ -2.972830000000000, -0.217120210000000, 0.430854220000000 ] - [ -0.238782650000000, -2.176129650000000, -0.031538340000000 ] - [ 0.403011980000000, 0.013558970000000, -2.711670030000000 ]- # 7 (O) - [ -2.972830000000000, 0.217120210000000, 0.430854220000000 ] - [ 0.238782650000000, -2.176129650000000, 0.031538340000000 ] - [ 0.403011980000000, -0.013558970000000, -2.711670030000000 ]- # 8 (O) - [ -2.972830000000000, 0.217120210000000, -0.430854220000000 ] - [ 0.238782650000000, -2.176129650000000, -0.031538340000000 ] - [ -0.403011980000000, 0.013558970000000, -2.711670030000000 ]- # 9 (O) - [ -2.206587190000000, 0.000000000000000, -0.471345880000000 ] - [ 0.000000000000000, -3.029778130000000, 0.000000000000000 ] - [ -0.425041730000000, 0.000000000000000, -2.684390750000000 ]- # 10 (O) - [ -2.206587190000000, 0.000000000000000, 0.471345880000000 ] - [ 0.000000000000000, -3.029778130000000, 0.000000000000000 ] - [ 0.425041730000000, 0.000000000000000, -2.684390750000000 ]- # 11 (O) - [ -2.206587190000000, 0.000000000000000, 0.471345880000000 ] - [ 0.000000000000000, -3.029778130000000, 0.000000000000000 ] - [ 0.425041730000000, 0.000000000000000, -2.684390750000000 ]- # 12 (O) - [ -2.206587190000000, 0.000000000000000, -0.471345880000000 ] - [ 0.000000000000000, -3.029778130000000, 0.000000000000000 ] - [ -0.425041730000000, 0.000000000000000, -2.684390750000000 ]- # 13 (Sc) - [ 4.135360790000000, -0.120462670000000, -0.096382060000000 ] - [ -0.152448440000000, 3.936628410000000, -0.061083770000000 ] - [ -0.190983910000000, -0.242617980000000, 4.058489820000000 ]- # 14 (Sc) - [ 4.135360790000000, -0.120462670000000, 0.096382060000000 ] - [ -0.152448440000000, 3.936628410000000, 0.061083770000000 ] - [ 0.190983910000000, 0.242617980000000, 4.058489820000000 ]- # 15 (Sc) - [ 4.135360790000000, 0.120462670000000, 0.096382060000000 ] - [ 0.152448440000000, 3.936628410000000, -0.061083770000000 ] - [ 0.190983910000000, -0.242617980000000, 4.058489820000000 ]- # 16 (Sc) - [ 4.135360790000000, 0.120462670000000, -0.096382060000000 ] - [ 0.152448440000000, 3.936628410000000, 0.061083770000000 ] - [ -0.190983910000000, 0.242617980000000, 4.058489820000000 ]- # 17 (Tb) - [ 4.016886400000000, 0.000000000000000, 0.120733150000000 ] - [ 0.000000000000000, 3.445409030000000, 0.000000000000000 ] - [ 0.242958370000000, 0.000000000000000, 4.049241000000000 ]- # 18 (Tb) - [ 4.016886400000000, 0.000000000000000, -0.120733150000000 ] - [ 0.000000000000000, 3.445409030000000, 0.000000000000000 ] - [ -0.242958370000000, 0.000000000000000, 4.049241000000000 ]- # 19 (Tb) - [ 4.016886400000000, 0.000000000000000, -0.120733150000000 ] - [ 0.000000000000000, 3.445409030000000, 0.000000000000000 ] - [ -0.242958370000000, 0.000000000000000, 4.049241000000000 ]- # 20 (Tb) - [ 4.016886400000000, 0.000000000000000, 0.120733150000000 ] - [ 0.000000000000000, 3.445409030000000, 0.000000000000000 ] - [ 0.242958370000000, 0.000000000000000, 4.049241000000000 ]dielectric_constant: - 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