# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6157875-8e86-4d3a-894a-6d44540a3552/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 BaZrS3 / Pnma (62) / materials id 540771](https://mdr.nims.go.jp/datasets/6620ee93-0e32-402d-af24-3073a7c0a59a) ## 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: - [ 7.078907740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.929234539999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.945147240000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.551699780000000, 0.250000000000000, 0.011730190000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.948300220000000, 0.750000000000000, 0.511730190000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.051699780000000, 0.250000000000000, 0.488269810000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.448300220000000, 0.750000000000000, 0.988269810000000 ] mass: 137.327000 - symbol: Zr # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: Zr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: S # 9 coordinates: [ 0.495296700000000, 0.250000000000000, 0.563676610000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.004703300000000, 0.750000000000000, 0.063676610000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.995296700000000, 0.250000000000000, 0.936323390000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.504703300000000, 0.750000000000000, 0.436323390000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.709807150000000, 0.966552490000000, 0.790483430000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.790192850000000, 0.033447510000000, 0.290483430000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.209807150000000, 0.533447510000000, 0.709516570000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.290192850000000, 0.466552490000000, 0.209516570000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.290192850000000, 0.033447510000000, 0.209516570000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.209807150000000, 0.966552490000000, 0.709516570000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.790192850000000, 0.466552490000000, 0.290483430000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.709807150000000, 0.533447510000000, 0.790483430000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.141264731329865, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.100712698040467, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143985428306053 ] # c*unit_cell: lattice: - [ 7.078907740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.929234539999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.945147240000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.551699780000000, 0.250000000000000, 0.011730190000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.948300220000000, 0.750000000000000, 0.511730190000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.051699780000000, 0.250000000000000, 0.488269810000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.448300220000000, 0.750000000000000, 0.988269810000000 ] mass: 137.327000 reduced_to: 4 - symbol: Zr # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 6 - symbol: Zr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.495296700000000, 0.250000000000000, 0.563676610000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.004703300000000, 0.750000000000000, 0.063676610000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.995296700000000, 0.250000000000000, 0.936323390000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.504703300000000, 0.750000000000000, 0.436323390000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.709807150000000, 0.966552490000000, 0.790483430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.790192850000000, 0.033447510000000, 0.290483430000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.209807150000000, 0.533447510000000, 0.709516570000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.290192850000000, 0.466552490000000, 0.209516570000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.290192850000000, 0.033447510000000, 0.209516570000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.209807150000000, 0.966552490000000, 0.709516570000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.790192850000000, 0.466552490000000, 0.290483430000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.709807150000000, 0.533447510000000, 0.790483430000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 14.157815480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.929234539999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.890294480000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.275849890000000, 0.250000000000000, 0.005865095000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.775849890000000, 0.250000000000000, 0.005865095000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.275849890000000, 0.250000000000000, 0.505865095000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.775849890000000, 0.250000000000000, 0.505865095000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.474150110000000, 0.750000000000000, 0.255865095000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.974150110000000, 0.750000000000000, 0.255865095000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.474150110000000, 0.750000000000000, 0.755865095000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.974150110000000, 0.750000000000000, 0.755865095000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.025849890000000, 0.250000000000000, 0.244134905000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.525849890000000, 0.250000000000000, 0.244134905000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.025849890000000, 0.250000000000000, 0.744134905000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.525849890000000, 0.250000000000000, 0.744134905000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.224150110000000, 0.750000000000000, 0.494134905000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.724150110000000, 0.750000000000000, 0.494134905000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.224150110000000, 0.750000000000000, 0.994134905000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.724150110000000, 0.750000000000000, 0.994134905000000 ] mass: 137.327000 reduced_to: 13 - symbol: Zr # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 29 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 29 - symbol: Zr # 30 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 29 - symbol: Zr # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 29 - symbol: Zr # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.247648350000000, 0.250000000000000, 0.281838305000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.747648350000000, 0.250000000000000, 0.281838305000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.247648350000000, 0.250000000000000, 0.781838305000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.747648350000000, 0.250000000000000, 0.781838305000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.002351650000000, 0.750000000000000, 0.031838305000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.502351650000000, 0.750000000000000, 0.031838305000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.002351650000000, 0.750000000000000, 0.531838305000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.502351650000000, 0.750000000000000, 0.531838305000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.497648350000000, 0.250000000000000, 0.468161695000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.997648350000000, 0.250000000000000, 0.468161695000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.497648350000000, 0.250000000000000, 0.968161695000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.997648350000000, 0.250000000000000, 0.968161695000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.252351650000000, 0.750000000000000, 0.218161695000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.752351650000000, 0.750000000000000, 0.218161695000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.252351650000000, 0.750000000000000, 0.718161695000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.752351650000000, 0.750000000000000, 0.718161695000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.354903575000000, 0.966552490000000, 0.395241715000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.854903575000000, 0.966552490000000, 0.395241715000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.354903575000000, 0.966552490000000, 0.895241715000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.854903575000000, 0.966552490000000, 0.895241715000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.395096425000000, 0.033447510000000, 0.145241715000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.895096425000000, 0.033447510000000, 0.145241715000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.395096425000000, 0.033447510000000, 0.645241715000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.895096425000000, 0.033447510000000, 0.645241715000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.104903575000000, 0.533447510000000, 0.354758285000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.604903575000000, 0.533447510000000, 0.354758285000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.104903575000000, 0.533447510000000, 0.854758285000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.604903575000000, 0.533447510000000, 0.854758285000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.145096425000000, 0.466552490000000, 0.104758285000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.645096425000000, 0.466552490000000, 0.104758285000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.145096425000000, 0.466552490000000, 0.604758285000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.645096425000000, 0.466552490000000, 0.604758285000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.145096425000000, 0.033447510000000, 0.104758285000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.645096425000000, 0.033447510000000, 0.104758285000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.145096425000000, 0.033447510000000, 0.604758285000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.645096425000000, 0.033447510000000, 0.604758285000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.104903575000000, 0.966552490000000, 0.354758285000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.604903575000000, 0.966552490000000, 0.354758285000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.104903575000000, 0.966552490000000, 0.854758285000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.604903575000000, 0.966552490000000, 0.854758285000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.395096425000000, 0.466552490000000, 0.145241715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.895096425000000, 0.466552490000000, 0.145241715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.395096425000000, 0.466552490000000, 0.645241715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.895096425000000, 0.466552490000000, 0.645241715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.354903575000000, 0.533447510000000, 0.395241715000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.854903575000000, 0.533447510000000, 0.395241715000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.354903575000000, 0.533447510000000, 0.895241715000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.854903575000000, 0.533447510000000, 0.895241715000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ba) - [ 2.790911990000000, 0.000000000000000, -0.190829920000000 ] - [ 0.000000000000000, 2.808258190000000, 0.000000000000000 ] - [ -0.242611170000000, 0.000000000000000, 2.776684730000000 ]- # 2 (Ba) - [ 2.790911990000000, 0.000000000000000, 0.190829920000000 ] - [ 0.000000000000000, 2.808258190000000, 0.000000000000000 ] - [ 0.242611170000000, 0.000000000000000, 2.776684730000000 ]- # 3 (Ba) - [ 2.790911990000000, 0.000000000000000, 0.190829920000000 ] - [ 0.000000000000000, 2.808258190000000, 0.000000000000000 ] - [ 0.242611170000000, 0.000000000000000, 2.776684730000000 ]- # 4 (Ba) - [ 2.790911990000000, 0.000000000000000, -0.190829920000000 ] - [ 0.000000000000000, 2.808258190000000, 0.000000000000000 ] - [ -0.242611170000000, 0.000000000000000, 2.776684730000000 ]- # 5 (Zr) - [ 9.286403340000000, -0.025363520000000, 0.858491240000000 ] - [ -0.065513190000000, 9.228447400000000, 0.969391490000000 ] - [ -1.088892880000000, -1.305495340000000, 8.937358339999999 ]- # 6 (Zr) - [ 9.286403340000000, -0.025363520000000, -0.858491240000000 ] - [ -0.065513190000000, 9.228447400000000, -0.969391490000000 ] - [ 1.088892880000000, 1.305495340000000, 8.937358339999999 ]- # 7 (Zr) - [ 9.286403340000000, 0.025363520000000, -0.858491240000000 ] - [ 0.065513190000000, 9.228447400000000, 0.969391490000000 ] - [ 1.088892880000000, -1.305495340000000, 8.937358339999999 ]- # 8 (Zr) - [ 9.286403340000000, 0.025363520000000, 0.858491240000000 ] - [ 0.065513190000000, 9.228447400000000, -0.969391490000000 ] - [ -1.088892880000000, 1.305495340000000, 8.937358339999999 ]- # 9 (S) - [ -2.106587470000000, 0.000000000000000, -0.247984080000000 ] - [ 0.000000000000000, -7.288281770000000, 0.000000000000000 ] - [ 0.074250980000000, 0.000000000000000, -2.496191310000000 ]- # 10 (S) - [ -2.106587470000000, 0.000000000000000, 0.247984080000000 ] - [ 0.000000000000000, -7.288281770000000, 0.000000000000000 ] - [ -0.074250980000000, 0.000000000000000, -2.496191310000000 ]- # 11 (S) - [ -2.106587470000000, 0.000000000000000, 0.247984080000000 ] - [ 0.000000000000000, -7.288281770000000, 0.000000000000000 ] - [ -0.074250980000000, 0.000000000000000, -2.496191310000000 ]- # 12 (S) - [ -2.106587470000000, 0.000000000000000, -0.247984080000000 ] - [ 0.000000000000000, -7.288281770000000, 0.000000000000000 ] - [ 0.074250980000000, 0.000000000000000, -2.496191310000000 ]- # 13 (S) - [ -4.985363930000000, -0.024698590000000, -2.281756320000000 ] - [ -0.052333010000000, -2.374211910000000, 0.021538180000000 ] - [ -2.290654610000000, -0.037331110000000, -4.608925880000000 ]- # 14 (S) - [ -4.985363930000000, -0.024698590000000, 2.281756320000000 ] - [ -0.052333010000000, -2.374211910000000, -0.021538180000000 ] - [ 2.290654610000000, 0.037331110000000, -4.608925880000000 ]- # 15 (S) - [ -4.985363930000000, 0.024698590000000, 2.281756320000000 ] - [ 0.052333010000000, -2.374211910000000, 0.021538180000000 ] - [ 2.290654610000000, -0.037331110000000, -4.608925880000000 ]- # 16 (S) - [ -4.985363930000000, 0.024698590000000, -2.281756320000000 ] - [ 0.052333010000000, -2.374211910000000, -0.021538180000000 ] - [ -2.290654610000000, 0.037331110000000, -4.608925880000000 ]- # 17 (S) - [ -4.985363930000000, -0.024698590000000, -2.281756320000000 ] - [ -0.052333010000000, -2.374211910000000, 0.021538180000000 ] - [ -2.290654610000000, -0.037331110000000, -4.608925880000000 ]- # 18 (S) - [ -4.985363930000000, -0.024698590000000, 2.281756320000000 ] - [ -0.052333010000000, -2.374211910000000, -0.021538180000000 ] - [ 2.290654610000000, 0.037331110000000, -4.608925880000000 ]- # 19 (S) - [ -4.985363930000000, 0.024698590000000, 2.281756320000000 ] - [ 0.052333010000000, -2.374211910000000, 0.021538180000000 ] - [ 2.290654610000000, -0.037331110000000, -4.608925880000000 ]- # 20 (S) - [ -4.985363930000000, 0.024698590000000, -2.281756320000000 ] - [ 0.052333010000000, -2.374211910000000, -0.021538180000000 ] - [ -2.290654610000000, 0.037331110000000, -4.608925880000000 ]dielectric_constant: - [ 12.386731120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.175317320000000, 0.000000000000000 ] - 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