# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd52253b-745c-4e4a-8e4f-0455da71257a/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 CaZrS3 / Pnma (62) / materials id 7781](https://mdr.nims.go.jp/datasets/baf5d282-101e-4deb-b402-b32c328b766d) ## 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: - [ 7.007029500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.514957850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.442824020000000 ] # c points: - symbol: S # 1 coordinates: [ 0.188051790000000, 0.064175280000000, 0.321469180000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.311948210000000, 0.935824720000000, 0.821469180000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.688051790000000, 0.435824720000000, 0.178530820000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.811948210000000, 0.564175280000000, 0.678530820000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.811948210000000, 0.935824720000000, 0.678530820000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.688051790000000, 0.064175280000000, 0.178530820000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.311948210000000, 0.564175280000000, 0.821469180000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.188051790000000, 0.435824720000000, 0.321469180000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.966596950000000, 0.750000000000000, 0.126952960000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.533403050000000, 0.250000000000000, 0.626952960000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.466596950000000, 0.750000000000000, 0.373047040000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.033403050000000, 0.250000000000000, 0.873047040000000 ] mass: 32.065000 - symbol: Ca # 13 coordinates: [ 0.097363670000000, 0.750000000000000, 0.535675520000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.402636330000000, 0.250000000000000, 0.035675520000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.597363670000000, 0.750000000000000, 0.964324480000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.902636330000000, 0.250000000000000, 0.464324480000000 ] mass: 40.078000 - symbol: Zr # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: Zr # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: Zr # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.142713827592705, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.105097680490513, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.155211440960636 ] # c*unit_cell: lattice: - [ 7.007029500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.514957850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.442824020000000 ] # c points: - symbol: S # 1 coordinates: [ 0.188051790000000, 0.064175280000000, 0.321469180000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.311948210000000, 0.935824720000000, 0.821469180000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.688051790000000, 0.435824720000000, 0.178530820000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.811948210000000, 0.564175280000000, 0.678530820000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.811948210000000, 0.935824720000000, 0.678530820000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.688051790000000, 0.064175280000000, 0.178530820000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.311948210000000, 0.564175280000000, 0.821469180000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.188051790000000, 0.435824720000000, 0.321469180000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.966596950000000, 0.750000000000000, 0.126952960000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.533403050000000, 0.250000000000000, 0.626952960000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.466596950000000, 0.750000000000000, 0.373047040000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.033403050000000, 0.250000000000000, 0.873047040000000 ] mass: 32.065000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.097363670000000, 0.750000000000000, 0.535675520000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.402636330000000, 0.250000000000000, 0.035675520000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.597363670000000, 0.750000000000000, 0.964324480000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.902636330000000, 0.250000000000000, 0.464324480000000 ] mass: 40.078000 reduced_to: 16 - symbol: Zr # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 20supercell: lattice: - [ 14.014059000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.514957850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.885648040000000 ] # c points: - symbol: S # 1 coordinates: [ 0.094025895000000, 0.064175280000000, 0.160734590000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.594025895000000, 0.064175280000000, 0.160734590000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.094025895000000, 0.064175280000000, 0.660734590000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.594025895000000, 0.064175280000000, 0.660734590000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.155974105000000, 0.935824720000000, 0.410734590000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.655974105000000, 0.935824720000000, 0.410734590000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.155974105000000, 0.935824720000000, 0.910734590000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.655974105000000, 0.935824720000000, 0.910734590000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.344025895000000, 0.435824720000000, 0.089265410000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.844025895000000, 0.435824720000000, 0.089265410000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.344025895000000, 0.435824720000000, 0.589265410000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.844025895000000, 0.435824720000000, 0.589265410000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.405974105000000, 0.564175280000000, 0.339265410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.905974105000000, 0.564175280000000, 0.339265410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.405974105000000, 0.564175280000000, 0.839265410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.905974105000000, 0.564175280000000, 0.839265410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.405974105000000, 0.935824720000000, 0.339265410000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.905974105000000, 0.935824720000000, 0.339265410000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.405974105000000, 0.935824720000000, 0.839265410000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.905974105000000, 0.935824720000000, 0.839265410000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.344025895000000, 0.064175280000000, 0.089265410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.844025895000000, 0.064175280000000, 0.089265410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.344025895000000, 0.064175280000000, 0.589265410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.844025895000000, 0.064175280000000, 0.589265410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.155974105000000, 0.564175280000000, 0.410734590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.655974105000000, 0.564175280000000, 0.410734590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.155974105000000, 0.564175280000000, 0.910734590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.655974105000000, 0.564175280000000, 0.910734590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.094025895000000, 0.435824720000000, 0.160734590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.594025895000000, 0.435824720000000, 0.160734590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.094025895000000, 0.435824720000000, 0.660734590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.594025895000000, 0.435824720000000, 0.660734590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.483298475000000, 0.750000000000000, 0.063476480000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.983298475000000, 0.750000000000000, 0.063476480000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.483298475000000, 0.750000000000000, 0.563476480000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.983298475000000, 0.750000000000000, 0.563476480000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.266701525000000, 0.250000000000000, 0.313476480000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.766701525000000, 0.250000000000000, 0.313476480000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.266701525000000, 0.250000000000000, 0.813476480000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.766701525000000, 0.250000000000000, 0.813476480000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.233298475000000, 0.750000000000000, 0.186523520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.733298475000000, 0.750000000000000, 0.186523520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.233298475000000, 0.750000000000000, 0.686523520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.733298475000000, 0.750000000000000, 0.686523520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.016701525000000, 0.250000000000000, 0.436523520000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.516701525000000, 0.250000000000000, 0.436523520000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.016701525000000, 0.250000000000000, 0.936523520000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.516701525000000, 0.250000000000000, 0.936523520000000 ] mass: 32.065000 reduced_to: 45 - symbol: Ca # 49 coordinates: [ 0.048681835000000, 0.750000000000000, 0.267837760000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.548681835000000, 0.750000000000000, 0.267837760000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.048681835000000, 0.750000000000000, 0.767837760000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.548681835000000, 0.750000000000000, 0.767837760000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 53 coordinates: [ 0.201318165000000, 0.250000000000000, 0.017837760000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 54 coordinates: [ 0.701318165000000, 0.250000000000000, 0.017837760000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 55 coordinates: [ 0.201318165000000, 0.250000000000000, 0.517837760000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 56 coordinates: [ 0.701318165000000, 0.250000000000000, 0.517837760000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 57 coordinates: [ 0.298681835000000, 0.750000000000000, 0.482162240000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 58 coordinates: [ 0.798681835000000, 0.750000000000000, 0.482162240000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 59 coordinates: [ 0.298681835000000, 0.750000000000000, 0.982162240000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 60 coordinates: [ 0.798681835000000, 0.750000000000000, 0.982162240000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 61 coordinates: [ 0.451318165000000, 0.250000000000000, 0.232162240000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 62 coordinates: [ 0.951318165000000, 0.250000000000000, 0.232162240000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 63 coordinates: [ 0.451318165000000, 0.250000000000000, 0.732162240000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 64 coordinates: [ 0.951318165000000, 0.250000000000000, 0.732162240000000 ] mass: 40.078000 reduced_to: 61 - symbol: Zr # 65 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 70 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 75 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 76 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 77 - symbol: Zr # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 77 - symbol: Zr # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 77 - symbol: Zr # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 77born_effective_charge:- # 1 (S) - [ -4.620769610000000, 0.149751470000000, -2.024147030000000 ] - [ 0.160261210000000, -2.005397760000000, -0.021939020000000 ] - [ -1.919117010000000, 0.009242510000000, -3.667977870000001 ]- # 2 (S) - [ -4.620769610000000, 0.149751470000000, 2.024147030000000 ] - [ 0.160261210000000, -2.005397760000000, 0.021939020000000 ] - [ 1.919117010000000, -0.009242510000000, -3.667977870000001 ]- # 3 (S) - [ -4.620769610000000, -0.149751470000000, 2.024147030000000 ] - [ -0.160261210000000, -2.005397760000000, -0.021939020000000 ] - [ 1.919117010000000, 0.009242510000000, -3.667977870000001 ]- # 4 (S) - [ -4.620769610000000, -0.149751470000000, -2.024147030000000 ] - [ -0.160261210000000, -2.005397760000000, 0.021939020000000 ] - [ -1.919117010000000, -0.009242510000000, -3.667977870000001 ]- # 5 (S) - [ -4.620769610000000, 0.149751470000000, -2.024147030000000 ] - [ 0.160261210000000, -2.005397760000000, -0.021939020000000 ] - [ -1.919117010000000, 0.009242510000000, -3.667977870000001 ]- # 6 (S) - [ -4.620769610000000, 0.149751470000000, 2.024147030000000 ] - [ 0.160261210000000, -2.005397760000000, 0.021939020000000 ] - [ 1.919117010000000, -0.009242510000000, -3.667977870000001 ]- # 7 (S) - [ -4.620769610000000, -0.149751470000000, 2.024147030000000 ] - [ -0.160261210000000, -2.005397760000000, -0.021939020000000 ] - [ 1.919117010000000, 0.009242510000000, -3.667977870000001 ]- # 8 (S) - [ -4.620769610000000, -0.149751470000000, -2.024147030000000 ] - [ -0.160261210000000, -2.005397760000000, 0.021939020000000 ] - [ -1.919117010000000, -0.009242510000000, -3.667977870000001 ]- # 9 (S) - [ -1.838034330000000, 0.000000000000000, -0.522602460000000 ] - [ 0.000000000000000, -6.231313370000000, 0.000000000000000 ] - [ -0.041774520000000, 0.000000000000000, -2.321003180000000 ]- # 10 (S) - [ -1.838034330000000, 0.000000000000000, 0.522602460000000 ] - [ 0.000000000000000, -6.231313370000000, 0.000000000000000 ] - [ 0.041774520000000, 0.000000000000000, -2.321003180000000 ]- # 11 (S) - [ -1.838034330000000, 0.000000000000000, 0.522602460000000 ] - [ 0.000000000000000, -6.231313370000000, 0.000000000000000 ] - [ 0.041774520000000, 0.000000000000000, -2.321003180000000 ]- # 12 (S) - [ -1.838034330000000, 0.000000000000000, -0.522602460000000 ] - [ 0.000000000000000, -6.231313370000000, 0.000000000000000 ] - [ -0.041774520000000, 0.000000000000000, -2.321003180000000 ]- # 13 (Ca) - [ 2.606162310000000, 0.000000000000000, -0.206225970000000 ] - [ 0.000000000000000, 2.548509990000000, 0.000000000000000 ] - [ -0.111228240000000, 0.000000000000000, 2.447217420000000 ]- # 14 (Ca) - [ 2.606162310000000, 0.000000000000000, 0.206225970000000 ] - [ 0.000000000000000, 2.548509990000000, 0.000000000000000 ] - [ 0.111228240000000, 0.000000000000000, 2.447217420000000 ]- # 15 (Ca) - [ 2.606162310000000, 0.000000000000000, 0.206225970000000 ] - [ 0.000000000000000, 2.548509990000000, 0.000000000000000 ] - [ 0.111228240000000, 0.000000000000000, 2.447217420000000 ]- # 16 (Ca) - [ 2.606162310000000, 0.000000000000000, -0.206225970000000 ] - [ 0.000000000000000, 2.548509990000000, 0.000000000000000 ] - [ -0.111228240000000, 0.000000000000000, 2.447217420000000 ]- # 17 (Zr) - [ 8.473411240000001, -0.095837850000000, 1.163500200000000 ] - [ -0.426551040000000, 7.693598910000000, 1.152888930000000 ] - [ -1.394718280000000, -1.779090620000000, 7.209741500000001 ]- # 18 (Zr) - [ 8.473411240000001, -0.095837850000000, -1.163500200000000 ] - [ -0.426551040000000, 7.693598910000000, -1.152888930000000 ] - [ 1.394718280000000, 1.779090620000000, 7.209741500000002 ]- # 19 (Zr) - [ 8.473411240000001, 0.095837850000000, -1.163500200000000 ] - [ 0.426551040000000, 7.693598910000000, 1.152888930000000 ] - [ 1.394718280000000, -1.779090620000000, 7.209741500000002 ]- # 20 (Zr) - [ 8.473411240000001, 0.095837850000000, 1.163500200000000 ] - [ 0.426551040000000, 7.693598910000000, -1.152888930000000 ] - [ -1.394718280000000, 1.779090620000000, 7.209741500000002 ]dielectric_constant: - [ 12.024552829999999, 0.000000000000000, 0.000000000000000 ] - 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