# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25c52488-25bd-4387-ae45-2f3e313043be/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 CaSnO3 / Pnma (62) / materials id 4438](https://mdr.nims.go.jp/datasets/d11cb9ce-512b-4be0-a8b0-f6b00911b081) ## 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: - [ 5.691920580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.893767340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.506811220000000 ] # c points: - symbol: O # 1 coordinates: [ 0.800213350000000, 0.943069970000000, 0.195934010000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.699786650000000, 0.056930030000000, 0.695934010000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.300213350000000, 0.556930030000000, 0.304065990000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.199786650000000, 0.443069970000000, 0.804065990000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.199786650000000, 0.056930030000000, 0.804065990000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.300213350000000, 0.943069970000000, 0.304065990000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.699786650000000, 0.443069970000000, 0.695934010000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.800213350000000, 0.556930030000000, 0.195934010000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.957410220000000, 0.750000000000000, 0.608715500000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.542589780000000, 0.250000000000000, 0.108715500000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.457410220000000, 0.750000000000000, 0.891284500000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.042589780000000, 0.250000000000000, 0.391284500000000 ] mass: 15.999400 - symbol: Ca # 13 coordinates: [ 0.555348730000000, 0.750000000000000, 0.484827060000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.944651270000000, 0.250000000000000, 0.984827060000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.055348730000000, 0.750000000000000, 0.015172940000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.444651270000000, 0.250000000000000, 0.515172940000000 ] mass: 40.078000 - symbol: Sn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.175687623526188, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126682223699793, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.181593296020051 ] # c*unit_cell: lattice: - [ 5.691920580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.893767340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.506811220000000 ] # c points: - symbol: O # 1 coordinates: [ 0.800213350000000, 0.943069970000000, 0.195934010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.699786650000000, 0.056930030000000, 0.695934010000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.300213350000000, 0.556930030000000, 0.304065990000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.199786650000000, 0.443069970000000, 0.804065990000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.199786650000000, 0.056930030000000, 0.804065990000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.300213350000000, 0.943069970000000, 0.304065990000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.699786650000000, 0.443069970000000, 0.695934010000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.800213350000000, 0.556930030000000, 0.195934010000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.957410220000000, 0.750000000000000, 0.608715500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.542589780000000, 0.250000000000000, 0.108715500000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.457410220000000, 0.750000000000000, 0.891284500000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.042589780000000, 0.250000000000000, 0.391284500000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.555348730000000, 0.750000000000000, 0.484827060000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.944651270000000, 0.250000000000000, 0.984827060000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.055348730000000, 0.750000000000000, 0.015172940000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.444651270000000, 0.250000000000000, 0.515172940000000 ] mass: 40.078000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 20supercell: lattice: - [ 11.383841159999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.893767340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.013622440000001 ] # c points: - symbol: O # 1 coordinates: [ 0.400106675000000, 0.943069970000000, 0.097967005000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.900106675000000, 0.943069970000000, 0.097967005000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.400106675000000, 0.943069970000000, 0.597967005000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.900106675000000, 0.943069970000000, 0.597967005000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.349893325000000, 0.056930030000000, 0.347967005000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.849893325000000, 0.056930030000000, 0.347967005000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.349893325000000, 0.056930030000000, 0.847967005000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.849893325000000, 0.056930030000000, 0.847967005000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.150106675000000, 0.556930030000000, 0.152032995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.650106675000000, 0.556930030000000, 0.152032995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.150106675000000, 0.556930030000000, 0.652032995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.650106675000000, 0.556930030000000, 0.652032995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.099893325000000, 0.443069970000000, 0.402032995000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.599893325000000, 0.443069970000000, 0.402032995000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.099893325000000, 0.443069970000000, 0.902032995000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.599893325000000, 0.443069970000000, 0.902032995000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.099893325000000, 0.056930030000000, 0.402032995000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.599893325000000, 0.056930030000000, 0.402032995000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.099893325000000, 0.056930030000000, 0.902032995000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.599893325000000, 0.056930030000000, 0.902032995000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.150106675000000, 0.943069970000000, 0.152032995000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.650106675000000, 0.943069970000000, 0.152032995000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.150106675000000, 0.943069970000000, 0.652032995000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.650106675000000, 0.943069970000000, 0.652032995000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.349893325000000, 0.443069970000000, 0.347967005000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.849893325000000, 0.443069970000000, 0.347967005000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.349893325000000, 0.443069970000000, 0.847967005000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.849893325000000, 0.443069970000000, 0.847967005000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.400106675000000, 0.556930030000000, 0.097967005000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.900106675000000, 0.556930030000000, 0.097967005000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.400106675000000, 0.556930030000000, 0.597967005000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.900106675000000, 0.556930030000000, 0.597967005000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.478705110000000, 0.750000000000000, 0.304357750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.978705110000000, 0.750000000000000, 0.304357750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.478705110000000, 0.750000000000000, 0.804357750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.978705110000000, 0.750000000000000, 0.804357750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.271294890000000, 0.250000000000000, 0.054357750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.771294890000000, 0.250000000000000, 0.054357750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.271294890000000, 0.250000000000000, 0.554357750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.771294890000000, 0.250000000000000, 0.554357750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.228705110000000, 0.750000000000000, 0.445642250000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.728705110000000, 0.750000000000000, 0.445642250000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.228705110000000, 0.750000000000000, 0.945642250000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.728705110000000, 0.750000000000000, 0.945642250000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.021294890000000, 0.250000000000000, 0.195642250000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.521294890000000, 0.250000000000000, 0.195642250000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.021294890000000, 0.250000000000000, 0.695642250000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.521294890000000, 0.250000000000000, 0.695642250000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ca # 49 coordinates: [ 0.277674365000000, 0.750000000000000, 0.242413530000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.777674365000000, 0.750000000000000, 0.242413530000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.277674365000000, 0.750000000000000, 0.742413530000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.777674365000000, 0.750000000000000, 0.742413530000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 53 coordinates: [ 0.472325635000000, 0.250000000000000, 0.492413530000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 54 coordinates: [ 0.972325635000000, 0.250000000000000, 0.492413530000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 55 coordinates: [ 0.472325635000000, 0.250000000000000, 0.992413530000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 56 coordinates: [ 0.972325635000000, 0.250000000000000, 0.992413530000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 57 coordinates: [ 0.027674365000000, 0.750000000000000, 0.007586470000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 58 coordinates: [ 0.527674365000000, 0.750000000000000, 0.007586470000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 59 coordinates: [ 0.027674365000000, 0.750000000000000, 0.507586470000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 60 coordinates: [ 0.527674365000000, 0.750000000000000, 0.507586470000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 61 coordinates: [ 0.222325635000000, 0.250000000000000, 0.257586470000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 62 coordinates: [ 0.722325635000000, 0.250000000000000, 0.257586470000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 63 coordinates: [ 0.222325635000000, 0.250000000000000, 0.757586470000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 64 coordinates: [ 0.722325635000000, 0.250000000000000, 0.757586470000000 ] mass: 40.078000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 71 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 72 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.469627970000000, 0.116281020000000, -0.518984700000000 ] - [ 0.109672870000000, -1.825662510000000, -0.007778240000000 ] - [ -0.503973660000000, 0.013437360000000, -2.304939240000000 ]- # 2 (O) - [ -2.469627970000000, 0.116281020000000, 0.518984700000000 ] - [ 0.109672870000000, -1.825662510000000, 0.007778240000000 ] - [ 0.503973660000000, -0.013437360000000, -2.304939240000000 ]- # 3 (O) - [ -2.469627970000000, -0.116281020000000, 0.518984700000000 ] - [ -0.109672870000000, -1.825662510000000, -0.007778240000000 ] - [ 0.503973660000000, 0.013437360000000, -2.304939240000000 ]- # 4 (O) - [ -2.469627970000000, -0.116281020000000, -0.518984700000000 ] - [ -0.109672870000000, -1.825662510000000, 0.007778240000000 ] - [ -0.503973660000000, -0.013437360000000, -2.304939240000000 ]- # 5 (O) - [ -2.469627970000000, 0.116281020000000, -0.518984700000000 ] - [ 0.109672870000000, -1.825662510000000, -0.007778240000000 ] - [ -0.503973660000000, 0.013437360000000, -2.304939240000000 ]- # 6 (O) - [ -2.469627970000000, 0.116281020000000, 0.518984700000000 ] - [ 0.109672870000000, -1.825662510000000, 0.007778240000000 ] - [ 0.503973660000000, -0.013437360000000, -2.304939240000000 ]- # 7 (O) - [ -2.469627970000000, -0.116281020000000, 0.518984700000000 ] - [ -0.109672870000000, -1.825662510000000, -0.007778240000000 ] - [ 0.503973660000000, 0.013437360000000, -2.304939240000000 ]- # 8 (O) - [ -2.469627970000000, -0.116281020000000, -0.518984700000000 ] - [ -0.109672870000000, -1.825662510000000, 0.007778240000000 ] - [ -0.503973660000000, -0.013437360000000, -2.304939240000000 ]- # 9 (O) - [ -1.754706410000000, 0.000000000000000, -0.177128210000000 ] - [ 0.000000000000000, -2.844638480000000, 0.000000000000000 ] - [ -0.096975670000000, 0.000000000000000, -2.002173120000000 ]- # 10 (O) - [ -1.754706410000000, 0.000000000000000, 0.177128210000000 ] - [ 0.000000000000000, -2.844638480000000, 0.000000000000000 ] - [ 0.096975670000000, 0.000000000000000, -2.002173120000000 ]- # 11 (O) - [ -1.754706410000000, 0.000000000000000, 0.177128210000000 ] - [ 0.000000000000000, -2.844638480000000, 0.000000000000000 ] - [ 0.096975670000000, 0.000000000000000, -2.002173120000000 ]- # 12 (O) - [ -1.754706410000000, 0.000000000000000, -0.177128210000000 ] - [ 0.000000000000000, -2.844638480000000, 0.000000000000000 ] - [ -0.096975670000000, 0.000000000000000, -2.002173120000000 ]- # 13 (Ca) - [ 2.464526600000000, 0.000000000000000, 0.214182320000000 ] - [ 0.000000000000000, 2.353051100000000, 0.000000000000000 ] - [ 0.105088200000000, 0.000000000000000, 2.477511880000000 ]- # 14 (Ca) - [ 2.464526600000000, 0.000000000000000, -0.214182320000000 ] - [ 0.000000000000000, 2.353051100000000, 0.000000000000000 ] - [ -0.105088200000000, 0.000000000000000, 2.477511880000000 ]- # 15 (Ca) - [ 2.464526600000000, 0.000000000000000, -0.214182320000000 ] - [ 0.000000000000000, 2.353051100000000, 0.000000000000000 ] - [ -0.105088200000000, 0.000000000000000, 2.477511880000000 ]- # 16 (Ca) - [ 2.464526600000000, 0.000000000000000, 0.214182320000000 ] - [ 0.000000000000000, 2.353051100000000, 0.000000000000000 ] - [ 0.105088200000000, 0.000000000000000, 2.477511880000000 ]- # 17 (Sn) - [ 4.229435750000000, -0.001354840000000, 0.266680580000000 ] - [ 0.163489780000000, 4.142912400000000, -0.387659300000000 ] - [ -0.286512210000000, 0.483393270000000, 4.134539720000000 ]- # 18 (Sn) - [ 4.229435750000000, -0.001354840000000, -0.266680580000000 ] - [ 0.163489780000000, 4.142912400000000, 0.387659300000000 ] - [ 0.286512210000000, -0.483393270000000, 4.134539720000000 ]- # 19 (Sn) - [ 4.229435750000000, 0.001354840000000, -0.266680580000000 ] - [ -0.163489780000000, 4.142912400000000, -0.387659300000000 ] - [ 0.286512210000000, 0.483393270000000, 4.134539720000000 ]- # 20 (Sn) - [ 4.229435750000000, 0.001354840000000, 0.266680580000000 ] - [ -0.163489780000000, 4.142912400000000, 0.387659300000000 ] - [ -0.286512210000000, -0.483393270000000, 4.134539720000000 ]dielectric_constant: - [ 4.382506960000000, 0.000000000000000, 0.000000000000000 ] - 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