# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28a73f33-be7a-4738-b2ed-27ebef9cee72/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 Na3YBr6 / P2_1/c (14) / materials id 29080](https://mdr.nims.go.jp/datasets/aeb2f49c-4abc-4899-bc01-036061eb95fe) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.087137960000000, 0.000000000000000, 0.011066150000000 ] # a - [ 0.000000000000000, 7.667870000000000, 0.000000000000000 ] # b - [ -6.961643760000000, 0.000000000000000, 10.618909370000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.295173320000000, 0.405486060000000, 0.257315450000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.704826680000000, 0.905486060000000, 0.242684550000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.295173320000000, 0.094513940000000, 0.757315450000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.704826680000000, 0.594513940000000, 0.742684550000000 ] mass: 22.989769 - symbol: Br # 7 coordinates: [ 0.388653580000000, 0.321031260000000, 0.569783300000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.611346420000000, 0.821031260000000, 0.930216700000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.244857420000000, 0.692050160000000, 0.078305080000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.755142580000000, 0.192050160000000, 0.421694920000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.755142580000000, 0.307949840000000, 0.921694920000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.244857420000000, 0.807949840000000, 0.578305080000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.907071730000000, 0.941347670000000, 0.759490580000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.092928270000000, 0.441347670000000, 0.740509420000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.092928270000000, 0.058652330000000, 0.240509420000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.907071730000000, 0.558652330000000, 0.259490580000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.388653580000000, 0.178968740000000, 0.069783300000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.611346420000000, 0.678968740000000, 0.430216700000000 ] mass: 79.904000 - symbol: Y # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 - symbol: Y # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.140956390037737, 0.000000000000000, 0.092409506376486 ] # a* - [ 0.000000000000000, 0.130414313231706, 0.000000000000000 ] # b* - [ -0.000146893103733, 0.000000000000000, 0.094075328052358 ] # c*unit_cell: lattice: - [ 7.087137960000000, 0.000000000000000, 0.011066150000000 ] # a - [ 0.000000000000000, 7.667870000000000, 0.000000000000000 ] # b - [ -6.961643760000000, 0.000000000000000, 10.618909370000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.295173320000000, 0.405486060000000, 0.257315450000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.704826680000000, 0.905486060000000, 0.242684550000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.295173320000000, 0.094513940000000, 0.757315450000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.704826680000000, 0.594513940000000, 0.742684550000000 ] mass: 22.989769 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.388653580000000, 0.321031260000000, 0.569783300000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.611346420000000, 0.821031260000000, 0.930216700000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.244857420000000, 0.692050160000000, 0.078305080000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.755142580000000, 0.192050160000000, 0.421694920000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.755142580000000, 0.307949840000000, 0.921694920000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.244857420000000, 0.807949840000000, 0.578305080000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.907071730000000, 0.941347670000000, 0.759490580000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.092928270000000, 0.441347670000000, 0.740509420000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.092928270000000, 0.058652330000000, 0.240509420000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.907071730000000, 0.558652330000000, 0.259490580000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.388653580000000, 0.178968740000000, 0.069783300000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.611346420000000, 0.678968740000000, 0.430216700000000 ] mass: 79.904000 reduced_to: 18 - symbol: Y # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 20supercell: lattice: - [ 14.174275919999999, 0.000000000000000, 0.022132300000000 ] # a - [ 0.000000000000000, 15.335739999999999, 0.000000000000000 ] # b - [ -6.961643760000000, 0.000000000000000, 10.618909370000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.147586660000000, 0.202743030000000, 0.257315450000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.647586660000000, 0.202743030000000, 0.257315450000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.147586660000000, 0.702743030000000, 0.257315450000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.647586660000000, 0.702743030000000, 0.257315450000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.352413340000000, 0.452743030000000, 0.242684550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.852413340000000, 0.452743030000000, 0.242684550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.352413340000000, 0.952743030000000, 0.242684550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.852413340000000, 0.952743030000000, 0.242684550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.147586660000000, 0.047256970000000, 0.757315450000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.647586660000000, 0.047256970000000, 0.757315450000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.147586660000000, 0.547256970000000, 0.757315450000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.647586660000000, 0.547256970000000, 0.757315450000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.352413340000000, 0.297256970000000, 0.742684550000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.852413340000000, 0.297256970000000, 0.742684550000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.352413340000000, 0.797256970000000, 0.742684550000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.852413340000000, 0.797256970000000, 0.742684550000000 ] mass: 22.989769 reduced_to: 21 - symbol: Br # 25 coordinates: [ 0.194326790000000, 0.160515630000000, 0.569783300000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.694326790000000, 0.160515630000000, 0.569783300000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.194326790000000, 0.660515630000000, 0.569783300000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.694326790000000, 0.660515630000000, 0.569783300000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.305673210000000, 0.410515630000000, 0.930216700000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.805673210000000, 0.410515630000000, 0.930216700000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.305673210000000, 0.910515630000000, 0.930216700000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 32 coordinates: [ 0.805673210000000, 0.910515630000000, 0.930216700000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.122428710000000, 0.346025080000000, 0.078305080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.622428710000000, 0.346025080000000, 0.078305080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.122428710000000, 0.846025080000000, 0.078305080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.622428710000000, 0.846025080000000, 0.078305080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.377571290000000, 0.096025080000000, 0.421694920000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.877571290000000, 0.096025080000000, 0.421694920000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.377571290000000, 0.596025080000000, 0.421694920000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.877571290000000, 0.596025080000000, 0.421694920000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.377571290000000, 0.153974920000000, 0.921694920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.877571290000000, 0.153974920000000, 0.921694920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.377571290000000, 0.653974920000000, 0.921694920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.877571290000000, 0.653974920000000, 0.921694920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.122428710000000, 0.403974920000000, 0.578305080000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.622428710000000, 0.403974920000000, 0.578305080000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.122428710000000, 0.903974920000000, 0.578305080000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.622428710000000, 0.903974920000000, 0.578305080000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.453535865000000, 0.470673835000000, 0.759490580000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.953535865000000, 0.470673835000000, 0.759490580000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.453535865000000, 0.970673835000000, 0.759490580000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.953535865000000, 0.970673835000000, 0.759490580000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.046464135000000, 0.220673835000000, 0.740509420000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.546464135000000, 0.220673835000000, 0.740509420000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.046464135000000, 0.720673835000000, 0.740509420000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.546464135000000, 0.720673835000000, 0.740509420000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.046464135000000, 0.029326165000000, 0.240509420000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.546464135000000, 0.029326165000000, 0.240509420000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.046464135000000, 0.529326165000000, 0.240509420000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.546464135000000, 0.529326165000000, 0.240509420000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.453535865000000, 0.279326165000000, 0.259490580000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.953535865000000, 0.279326165000000, 0.259490580000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.453535865000000, 0.779326165000000, 0.259490580000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.953535865000000, 0.779326165000000, 0.259490580000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.194326790000000, 0.089484370000000, 0.069783300000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.694326790000000, 0.089484370000000, 0.069783300000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.194326790000000, 0.589484370000000, 0.069783300000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.694326790000000, 0.589484370000000, 0.069783300000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.305673210000000, 0.339484370000000, 0.430216700000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.805673210000000, 0.339484370000000, 0.430216700000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.305673210000000, 0.839484370000000, 0.430216700000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.805673210000000, 0.839484370000000, 0.430216700000000 ] mass: 79.904000 reduced_to: 69 - symbol: Y # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 1.205197960000000, 0.103775030000000, -0.130340770000000 ] - [ -0.100768020000000, 1.284803170000000, 0.016115940000000 ] - [ 0.120345200000000, 0.073336160000000, 1.230552710000000 ]- # 2 (Na) - [ 1.210264830000000, 0.002143970000000, 0.070210440000000 ] - [ 0.049379790000000, 1.265515850000000, 0.030093440000000 ] - [ -0.016292130000000, 0.119052740000000, 1.206360360000000 ]- # 3 (Na) - [ 1.210264830000000, -0.002143970000000, 0.070210440000000 ] - [ -0.049379790000000, 1.265515850000000, -0.030093440000000 ] - [ -0.016292130000000, -0.119052740000000, 1.206360360000000 ]- # 4 (Na) - [ 1.205197960000000, -0.103775030000000, -0.130340770000000 ] - [ 0.100768020000000, 1.284803170000000, -0.016115940000000 ] - [ 0.120345200000000, -0.073336160000000, 1.230552710000000 ]- # 5 (Na) - [ 1.210264830000000, -0.002143970000000, 0.070210440000000 ] - [ -0.049379790000000, 1.265515850000000, -0.030093440000000 ] - [ -0.016292130000000, -0.119052740000000, 1.206360360000000 ]- # 6 (Na) - [ 1.210264830000000, 0.002143970000000, 0.070210440000000 ] - [ 0.049379790000000, 1.265515850000000, 0.030093440000000 ] - [ -0.016292130000000, 0.119052740000000, 1.206360360000000 ]- # 7 (Br) - [ -1.475696360000000, 0.418791060000000, -0.172553660000000 ] - [ 0.446464670000000, -1.180510510000000, 0.126610790000000 ] - [ -0.172985370000000, 0.075103860000000, -0.895422750000000 ]- # 8 (Br) - [ -1.475696360000000, -0.418791060000000, -0.172553660000000 ] - [ -0.446464670000000, -1.180510510000000, -0.126610790000000 ] - [ -0.172985370000000, -0.075103860000000, -0.895422750000000 ]- # 9 (Br) - [ -1.071009200000000, 0.417833860000000, -0.177585890000000 ] - [ 0.423351150000000, -1.665513850000000, 0.331024640000000 ] - [ -0.186117110000000, 0.337941250000000, -0.923939590000000 ]- # 10 (Br) - [ -1.071009200000000, -0.417833860000000, -0.177585890000000 ] - [ -0.423351150000000, -1.665513850000000, -0.331024640000000 ] - [ -0.186117110000000, -0.337941250000000, -0.923939590000000 ]- # 11 (Br) - [ -1.071009200000000, 0.417833860000000, -0.177585890000000 ] - [ 0.423351150000000, -1.665513850000000, 0.331024640000000 ] - [ -0.186117110000000, 0.337941250000000, -0.923939590000000 ]- # 12 (Br) - [ -1.071009200000000, -0.417833860000000, -0.177585890000000 ] - [ -0.423351150000000, -1.665513850000000, -0.331024640000000 ] - [ -0.186117110000000, -0.337941250000000, -0.923939590000000 ]- # 13 (Br) - [ -1.008100680000000, -0.054463600000000, 0.279131360000000 ] - [ -0.088486500000000, -0.810721500000000, -0.178349810000000 ] - [ 0.289605480000000, -0.152622060000000, -1.728543720000000 ]- # 14 (Br) - [ -1.008100680000000, 0.054463600000000, 0.279131360000000 ] - [ 0.088486500000000, -0.810721500000000, 0.178349810000000 ] - [ 0.289605480000000, 0.152622060000000, -1.728543720000000 ]- # 15 (Br) - [ -1.008100680000000, -0.054463600000000, 0.279131360000000 ] - [ -0.088486500000000, -0.810721500000000, -0.178349810000000 ] - [ 0.289605480000000, -0.152622060000000, -1.728543720000000 ]- # 16 (Br) - [ -1.008100680000000, 0.054463600000000, 0.279131360000000 ] - [ 0.088486500000000, -0.810721500000000, 0.178349810000000 ] - [ 0.289605480000000, 0.152622060000000, -1.728543720000000 ]- # 17 (Br) - [ -1.475696360000000, -0.418791060000000, -0.172553660000000 ] - [ -0.446464670000000, -1.180510510000000, -0.126610790000000 ] - [ -0.172985370000000, -0.075103860000000, -0.895422750000000 ]- # 18 (Br) - [ -1.475696360000000, 0.418791060000000, -0.172553660000000 ] - [ 0.446464670000000, -1.180510510000000, 0.126610790000000 ] - [ -0.172985370000000, 0.075103860000000, -0.895422750000000 ]- # 19 (Y) - [ 3.483884840000000, 0.122697200000000, 0.131936250000000 ] - [ -0.019361410000000, 3.497656830000000, -0.067473690000000 ] - [ 0.051233050000000, 0.062410490000000, 3.452538680000000 ]- # 20 (Y) - [ 3.483884840000000, -0.122697200000000, 0.131936250000000 ] - [ 0.019361410000000, 3.497656830000001, 0.067473690000000 ] - [ 0.051233050000000, -0.062410490000000, 3.452538680000000 ]dielectric_constant: - [ 3.291745090000000, 0.000000000000000, 0.025011530000000 ] - 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