# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb0e17c7-57e5-416c-a3a3-de1dbcb6d8b3/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 TbRhO3 / Pnma (62) / materials id 5692](https://mdr.nims.go.jp/datasets/aff30ee7-0887-436d-a86c-8dd6b9dbf948) ## 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: - [ 5.770575310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.533008920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.169879250000000 ] # c points: - symbol: O # 1 coordinates: [ 0.690613670000000, 0.440650860000000, 0.825710710000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.809386330000000, 0.559349140000000, 0.325710710000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.190613670000000, 0.059349140000000, 0.674289290000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.309386330000000, 0.940650860000000, 0.174289290000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.309386330000000, 0.559349140000000, 0.174289290000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.190613670000000, 0.440650860000000, 0.674289290000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.809386330000000, 0.940650860000000, 0.325710710000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.690613670000000, 0.059349140000000, 0.825710710000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.548519660000000, 0.250000000000000, 0.368093680000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.951480340000000, 0.750000000000000, 0.868093680000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.048519660000000, 0.250000000000000, 0.131906320000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.451480340000000, 0.750000000000000, 0.631906320000000 ] mass: 15.999400 - symbol: Rh # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 - symbol: Rh # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Rh # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Rh # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 - symbol: Tb # 17 coordinates: [ 0.087183830000000, 0.750000000000000, 0.466613170000000 ] mass: 158.925350 - symbol: Tb # 18 coordinates: [ 0.412816170000000, 0.250000000000000, 0.966613170000000 ] mass: 158.925350 - symbol: Tb # 19 coordinates: [ 0.587183830000000, 0.750000000000000, 0.033386830000000 ] mass: 158.925350 - symbol: Tb # 20 coordinates: [ 0.912816170000000, 0.250000000000000, 0.533386830000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.173292946765129, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.132749079500625, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.193428115366524 ] # c*unit_cell: lattice: - [ 5.770575310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.533008920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.169879250000000 ] # c points: - symbol: O # 1 coordinates: [ 0.690613670000000, 0.440650860000000, 0.825710710000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.809386330000000, 0.559349140000000, 0.325710710000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.190613670000000, 0.059349140000000, 0.674289290000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.309386330000000, 0.940650860000000, 0.174289290000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.309386330000000, 0.559349140000000, 0.174289290000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.190613670000000, 0.440650860000000, 0.674289290000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.809386330000000, 0.940650860000000, 0.325710710000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.690613670000000, 0.059349140000000, 0.825710710000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.548519660000000, 0.250000000000000, 0.368093680000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.951480340000000, 0.750000000000000, 0.868093680000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.048519660000000, 0.250000000000000, 0.131906320000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.451480340000000, 0.750000000000000, 0.631906320000000 ] mass: 15.999400 reduced_to: 12 - symbol: Rh # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 13 - symbol: Rh # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 14 - symbol: Rh # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 15 - symbol: Rh # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 16 - symbol: Tb # 17 coordinates: [ 0.087183830000000, 0.750000000000000, 0.466613170000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 18 coordinates: [ 0.412816170000000, 0.250000000000000, 0.966613170000000 ] mass: 158.925350 reduced_to: 18 - symbol: Tb # 19 coordinates: [ 0.587183830000000, 0.750000000000000, 0.033386830000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 20 coordinates: [ 0.912816170000000, 0.250000000000000, 0.533386830000000 ] mass: 158.925350 reduced_to: 20supercell: lattice: - [ 11.541150620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.533008920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.339758500000000 ] # c points: - symbol: O # 1 coordinates: [ 0.345306835000000, 0.440650860000000, 0.412855355000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.845306835000000, 0.440650860000000, 0.412855355000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.345306835000000, 0.440650860000000, 0.912855355000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.845306835000000, 0.440650860000000, 0.912855355000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.404693165000000, 0.559349140000000, 0.162855355000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.904693165000000, 0.559349140000000, 0.162855355000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.404693165000000, 0.559349140000000, 0.662855355000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.904693165000000, 0.559349140000000, 0.662855355000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.095306835000000, 0.059349140000000, 0.337144645000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.595306835000000, 0.059349140000000, 0.337144645000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.095306835000000, 0.059349140000000, 0.837144645000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.595306835000000, 0.059349140000000, 0.837144645000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.154693165000000, 0.940650860000000, 0.087144645000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.654693165000000, 0.940650860000000, 0.087144645000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.154693165000000, 0.940650860000000, 0.587144645000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.654693165000000, 0.940650860000000, 0.587144645000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.154693165000000, 0.559349140000000, 0.087144645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.654693165000000, 0.559349140000000, 0.087144645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.154693165000000, 0.559349140000000, 0.587144645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.654693165000000, 0.559349140000000, 0.587144645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.095306835000000, 0.440650860000000, 0.337144645000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.595306835000000, 0.440650860000000, 0.337144645000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.095306835000000, 0.440650860000000, 0.837144645000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.595306835000000, 0.440650860000000, 0.837144645000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.404693165000000, 0.940650860000000, 0.162855355000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.904693165000000, 0.940650860000000, 0.162855355000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.404693165000000, 0.940650860000000, 0.662855355000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.904693165000000, 0.940650860000000, 0.662855355000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.345306835000000, 0.059349140000000, 0.412855355000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.845306835000000, 0.059349140000000, 0.412855355000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.345306835000000, 0.059349140000000, 0.912855355000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.845306835000000, 0.059349140000000, 0.912855355000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.274259830000000, 0.250000000000000, 0.184046840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.774259830000000, 0.250000000000000, 0.184046840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.274259830000000, 0.250000000000000, 0.684046840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.774259830000000, 0.250000000000000, 0.684046840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.475740170000000, 0.750000000000000, 0.434046840000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.975740170000000, 0.750000000000000, 0.434046840000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.475740170000000, 0.750000000000000, 0.934046840000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.975740170000000, 0.750000000000000, 0.934046840000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.024259830000000, 0.250000000000000, 0.065953160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.524259830000000, 0.250000000000000, 0.065953160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.024259830000000, 0.250000000000000, 0.565953160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.524259830000000, 0.250000000000000, 0.565953160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.225740170000000, 0.750000000000000, 0.315953160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.725740170000000, 0.750000000000000, 0.315953160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.225740170000000, 0.750000000000000, 0.815953160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.725740170000000, 0.750000000000000, 0.815953160000000 ] mass: 15.999400 reduced_to: 45 - symbol: Rh # 49 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 50 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 63 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 64 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Tb # 65 coordinates: [ 0.043591915000000, 0.750000000000000, 0.233306585000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 66 coordinates: [ 0.543591915000000, 0.750000000000000, 0.233306585000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 67 coordinates: [ 0.043591915000000, 0.750000000000000, 0.733306585000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 68 coordinates: [ 0.543591915000000, 0.750000000000000, 0.733306585000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 69 coordinates: [ 0.206408085000000, 0.250000000000000, 0.483306585000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 70 coordinates: [ 0.706408085000000, 0.250000000000000, 0.483306585000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 71 coordinates: [ 0.206408085000000, 0.250000000000000, 0.983306585000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 72 coordinates: [ 0.706408085000000, 0.250000000000000, 0.983306585000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 73 coordinates: [ 0.293591915000000, 0.750000000000000, 0.016693415000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 74 coordinates: [ 0.793591915000000, 0.750000000000000, 0.016693415000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 75 coordinates: [ 0.293591915000000, 0.750000000000000, 0.516693415000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 76 coordinates: [ 0.793591915000000, 0.750000000000000, 0.516693415000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 77 coordinates: [ 0.456408085000000, 0.250000000000000, 0.266693415000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 78 coordinates: [ 0.956408085000000, 0.250000000000000, 0.266693415000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 79 coordinates: [ 0.456408085000000, 0.250000000000000, 0.766693415000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 80 coordinates: [ 0.956408085000000, 0.250000000000000, 0.766693415000000 ] mass: 158.925350 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.330951390000000, -0.065536690000000, -0.694582220000000 ] - [ 0.034357850000000, -1.393203950000000, -0.162044380000000 ] - [ -0.848923920000000, -0.332227410000000, -1.878027830000000 ]- # 2 (O) - [ -2.330951390000000, -0.065536690000000, 0.694582220000000 ] - [ 0.034357850000000, -1.393203950000000, 0.162044380000000 ] - [ 0.848923920000000, 0.332227410000000, -1.878027830000000 ]- # 3 (O) - [ -2.330951390000000, 0.065536690000000, 0.694582220000000 ] - [ -0.034357850000000, -1.393203950000000, -0.162044380000000 ] - [ 0.848923920000000, -0.332227410000000, -1.878027830000000 ]- # 4 (O) - [ -2.330951390000000, 0.065536690000000, -0.694582220000000 ] - [ -0.034357850000000, -1.393203950000000, 0.162044380000000 ] - [ -0.848923920000000, 0.332227410000000, -1.878027830000000 ]- # 5 (O) - [ -2.330951390000000, -0.065536690000000, -0.694582220000000 ] - [ 0.034357850000000, -1.393203950000000, -0.162044380000000 ] - [ -0.848923920000000, -0.332227410000000, -1.878027830000000 ]- # 6 (O) - [ -2.330951390000000, -0.065536690000000, 0.694582220000000 ] - [ 0.034357850000000, -1.393203950000000, 0.162044380000000 ] - [ 0.848923920000000, 0.332227410000000, -1.878027830000000 ]- # 7 (O) - [ -2.330951390000000, 0.065536690000000, 0.694582220000000 ] - [ -0.034357850000000, -1.393203950000000, -0.162044380000000 ] - [ 0.848923920000000, -0.332227410000000, -1.878027830000000 ]- # 8 (O) - [ -2.330951390000000, 0.065536690000000, -0.694582220000000 ] - [ -0.034357850000000, -1.393203950000000, 0.162044380000000 ] - [ -0.848923920000000, 0.332227410000000, -1.878027830000000 ]- # 9 (O) - [ -1.196063270000000, 0.000000000000000, -0.630337850000000 ] - [ 0.000000000000000, -2.799013620000000, 0.000000000000000 ] - [ -0.732358670000000, 0.000000000000000, -1.404095550000000 ]- # 10 (O) - [ -1.196063270000000, 0.000000000000000, 0.630337850000000 ] - [ 0.000000000000000, -2.799013620000000, 0.000000000000000 ] - [ 0.732358670000000, 0.000000000000000, -1.404095550000000 ]- # 11 (O) - [ -1.196063270000000, 0.000000000000000, 0.630337850000000 ] - [ 0.000000000000000, -2.799013620000000, 0.000000000000000 ] - [ 0.732358670000000, 0.000000000000000, -1.404095550000000 ]- # 12 (O) - [ -1.196063270000000, 0.000000000000000, -0.630337850000000 ] - [ 0.000000000000000, -2.799013620000000, 0.000000000000000 ] - [ -0.732358670000000, 0.000000000000000, -1.404095550000000 ]- # 13 (Rh) - [ 1.593750110000000, -0.320173370000000, 0.923415660000000 ] - [ -0.744361280000000, 1.587533920000000, 0.998899260000000 ] - [ -0.277331590000000, -0.459335020000000, 0.846498430000000 ]- # 14 (Rh) - [ 1.593750110000000, -0.320173370000000, -0.923415660000000 ] - [ -0.744361280000000, 1.587533920000000, -0.998899260000000 ] - [ 0.277331590000000, 0.459335020000000, 0.846498430000000 ]- # 15 (Rh) - [ 1.593750110000000, 0.320173370000000, -0.923415660000000 ] - [ 0.744361280000000, 1.587533920000000, 0.998899260000000 ] - [ 0.277331590000000, -0.459335020000000, 0.846498430000000 ]- # 16 (Rh) - [ 1.593750110000000, 0.320173370000000, 0.923415660000000 ] - [ 0.744361280000000, 1.587533920000000, -0.998899260000000 ] - [ -0.277331590000000, 0.459335020000000, 0.846498430000000 ]- # 17 (Tb) - [ 4.264215940000000, 0.000000000000000, 0.090029000000000 ] - [ 0.000000000000000, 3.997887590000000, 0.000000000000000 ] - [ 0.290236340000000, 0.000000000000000, 4.313652780000000 ]- # 18 (Tb) - [ 4.264215940000000, 0.000000000000000, -0.090029000000000 ] - [ 0.000000000000000, 3.997887590000000, 0.000000000000000 ] - [ -0.290236340000000, 0.000000000000000, 4.313652780000000 ]- # 19 (Tb) - [ 4.264215940000000, 0.000000000000000, -0.090029000000000 ] - [ 0.000000000000000, 3.997887590000000, 0.000000000000000 ] - [ -0.290236340000000, 0.000000000000000, 4.313652780000000 ]- # 20 (Tb) - [ 4.264215940000000, 0.000000000000000, 0.090029000000000 ] - [ 0.000000000000000, 3.997887590000000, 0.000000000000000 ] - [ 0.290236340000000, 0.000000000000000, 4.313652780000000 ]dielectric_constant: - 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