# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/497f2df0-f852-4f14-9d44-7b2b77ea76e4/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 SrSnO3 / Pnma (62) / materials id 2879](https://mdr.nims.go.jp/datasets/148d5ae0-7a0b-4d14-8245-d5781bbce34e) ## 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: - [ 5.745453990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.089839460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.716110700000000 ] # c points: - symbol: O # 1 coordinates: [ 0.285723230000000, 0.460922790000000, 0.713529430000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.785723230000000, 0.039077210000000, 0.786470570000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.214276770000000, 0.539077210000000, 0.213529430000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.714276770000000, 0.960922790000000, 0.286470570000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.714276770000000, 0.539077210000000, 0.286470570000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.214276770000000, 0.960922790000000, 0.213529430000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.785723230000000, 0.460922790000000, 0.786470570000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.285723230000000, 0.039077210000000, 0.713529430000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.482172320000000, 0.250000000000000, 0.073800180000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.982172320000000, 0.250000000000000, 0.426199820000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.017827680000000, 0.750000000000000, 0.573800180000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.517827680000000, 0.750000000000000, 0.926199820000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.532904000000000, 0.250000000000000, 0.507341750000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.032904000000000, 0.250000000000000, 0.992658250000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.967096000000000, 0.750000000000000, 0.007341750000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.467096000000000, 0.750000000000000, 0.492658250000000 ] mass: 87.620000 - symbol: Sn # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.174050649738125, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123611847298636, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174944127656590 ] # c*unit_cell: lattice: - [ 5.745453990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.089839460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.716110700000000 ] # c points: - symbol: O # 1 coordinates: [ 0.285723230000000, 0.460922790000000, 0.713529430000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.785723230000000, 0.039077210000000, 0.786470570000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.214276770000000, 0.539077210000000, 0.213529430000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.714276770000000, 0.960922790000000, 0.286470570000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.714276770000000, 0.539077210000000, 0.286470570000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.214276770000000, 0.960922790000000, 0.213529430000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.785723230000000, 0.460922790000000, 0.786470570000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.285723230000000, 0.039077210000000, 0.713529430000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.482172320000000, 0.250000000000000, 0.073800180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.982172320000000, 0.250000000000000, 0.426199820000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.017827680000000, 0.750000000000000, 0.573800180000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.517827680000000, 0.750000000000000, 0.926199820000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.532904000000000, 0.250000000000000, 0.507341750000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.032904000000000, 0.250000000000000, 0.992658250000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.967096000000000, 0.750000000000000, 0.007341750000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.467096000000000, 0.750000000000000, 0.492658250000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 20supercell: lattice: - [ 11.490907979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.089839460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.432221400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.142861615000000, 0.460922790000000, 0.356764715000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.642861615000000, 0.460922790000000, 0.356764715000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.142861615000000, 0.460922790000000, 0.856764715000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.642861615000000, 0.460922790000000, 0.856764715000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.392861615000000, 0.039077210000000, 0.393235285000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.892861615000000, 0.039077210000000, 0.393235285000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.392861615000000, 0.039077210000000, 0.893235285000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.892861615000000, 0.039077210000000, 0.893235285000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.107138385000000, 0.539077210000000, 0.106764715000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.607138385000000, 0.539077210000000, 0.106764715000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.107138385000000, 0.539077210000000, 0.606764715000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.607138385000000, 0.539077210000000, 0.606764715000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.357138385000000, 0.960922790000000, 0.143235285000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.857138385000000, 0.960922790000000, 0.143235285000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.357138385000000, 0.960922790000000, 0.643235285000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.857138385000000, 0.960922790000000, 0.643235285000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.357138385000000, 0.539077210000000, 0.143235285000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.857138385000000, 0.539077210000000, 0.143235285000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.357138385000000, 0.539077210000000, 0.643235285000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.857138385000000, 0.539077210000000, 0.643235285000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.107138385000000, 0.960922790000000, 0.106764715000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.607138385000000, 0.960922790000000, 0.106764715000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.107138385000000, 0.960922790000000, 0.606764715000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.607138385000000, 0.960922790000000, 0.606764715000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.392861615000000, 0.460922790000000, 0.393235285000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.892861615000000, 0.460922790000000, 0.393235285000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.392861615000000, 0.460922790000000, 0.893235285000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.892861615000000, 0.460922790000000, 0.893235285000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.142861615000000, 0.039077210000000, 0.356764715000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.642861615000000, 0.039077210000000, 0.356764715000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.142861615000000, 0.039077210000000, 0.856764715000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.642861615000000, 0.039077210000000, 0.856764715000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.241086160000000, 0.250000000000000, 0.036900090000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.741086160000000, 0.250000000000000, 0.036900090000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.241086160000000, 0.250000000000000, 0.536900090000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.741086160000000, 0.250000000000000, 0.536900090000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.491086160000000, 0.250000000000000, 0.213099910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.991086160000000, 0.250000000000000, 0.213099910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.491086160000000, 0.250000000000000, 0.713099910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.991086160000000, 0.250000000000000, 0.713099910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.008913840000000, 0.750000000000000, 0.286900090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.508913840000000, 0.750000000000000, 0.286900090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.008913840000000, 0.750000000000000, 0.786900090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.508913840000000, 0.750000000000000, 0.786900090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.258913840000000, 0.750000000000000, 0.463099910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.758913840000000, 0.750000000000000, 0.463099910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.258913840000000, 0.750000000000000, 0.963099910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.758913840000000, 0.750000000000000, 0.963099910000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.266452000000000, 0.250000000000000, 0.253670875000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.766452000000000, 0.250000000000000, 0.253670875000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.266452000000000, 0.250000000000000, 0.753670875000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.766452000000000, 0.250000000000000, 0.753670875000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.016452000000000, 0.250000000000000, 0.496329125000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.516452000000000, 0.250000000000000, 0.496329125000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.016452000000000, 0.250000000000000, 0.996329125000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.516452000000000, 0.250000000000000, 0.996329125000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.483548000000000, 0.750000000000000, 0.003670875000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.983548000000000, 0.750000000000000, 0.003670875000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.483548000000000, 0.750000000000000, 0.503670875000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.983548000000000, 0.750000000000000, 0.503670875000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.233548000000000, 0.750000000000000, 0.246329125000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.733548000000000, 0.750000000000000, 0.246329125000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.233548000000000, 0.750000000000000, 0.746329125000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.733548000000000, 0.750000000000000, 0.746329125000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.499385540000000, 0.064692430000000, -0.645248890000000 ] - [ 0.061374560000000, -1.820253380000000, -0.000549340000000 ] - [ -0.608235170000000, 0.020530080000000, -2.431195920000000 ]- # 2 (O) - [ -2.499385540000000, -0.064692430000000, 0.645248890000000 ] - [ -0.061374560000000, -1.820253380000000, -0.000549340000000 ] - [ 0.608235170000000, 0.020530080000000, -2.431195920000000 ]- # 3 (O) - [ -2.499385540000000, 0.064692430000000, 0.645248890000000 ] - [ 0.061374560000000, -1.820253380000000, 0.000549340000000 ] - [ 0.608235170000000, -0.020530080000000, -2.431195920000000 ]- # 4 (O) - [ -2.499385540000000, -0.064692430000000, -0.645248890000000 ] - [ -0.061374560000000, -1.820253380000000, 0.000549340000000 ] - [ -0.608235170000000, -0.020530080000000, -2.431195920000000 ]- # 5 (O) - [ -2.499385540000000, 0.064692430000000, -0.645248890000000 ] - [ 0.061374560000000, -1.820253380000000, -0.000549340000000 ] - [ -0.608235170000000, 0.020530080000000, -2.431195920000000 ]- # 6 (O) - [ -2.499385540000000, -0.064692430000000, 0.645248890000000 ] - [ -0.061374560000000, -1.820253380000000, -0.000549340000000 ] - [ 0.608235170000000, 0.020530080000000, -2.431195920000000 ]- # 7 (O) - [ -2.499385540000000, 0.064692430000000, 0.645248890000000 ] - [ 0.061374560000000, -1.820253380000000, 0.000549340000000 ] - [ 0.608235170000000, -0.020530080000000, -2.431195920000000 ]- # 8 (O) - [ -2.499385540000000, -0.064692430000000, -0.645248890000000 ] - [ -0.061374560000000, -1.820253380000000, 0.000549340000000 ] - [ -0.608235170000000, -0.020530080000000, -2.431195920000000 ]- # 9 (O) - [ -1.744730350000000, 0.000000000000000, -0.088859650000000 ] - [ 0.000000000000000, -3.066392490000000, 0.000000000000000 ] - [ -0.041904750000000, 0.000000000000000, -1.926771510000000 ]- # 10 (O) - [ -1.744730350000000, 0.000000000000000, 0.088859650000000 ] - [ 0.000000000000000, -3.066392490000000, 0.000000000000000 ] - [ 0.041904750000000, 0.000000000000000, -1.926771510000000 ]- # 11 (O) - [ -1.744730350000000, 0.000000000000000, 0.088859650000000 ] - [ 0.000000000000000, -3.066392490000000, 0.000000000000000 ] - [ 0.041904750000000, 0.000000000000000, -1.926771510000000 ]- # 12 (O) - [ -1.744730350000000, 0.000000000000000, -0.088859650000000 ] - [ 0.000000000000000, -3.066392490000000, 0.000000000000000 ] - [ -0.041904750000000, 0.000000000000000, -1.926771510000000 ]- # 13 (Sr) - [ 2.493691670000000, 0.000000000000000, -0.163510660000000 ] - [ 0.000000000000000, 2.469102680000000, 0.000000000000000 ] - [ -0.125206010000000, 0.000000000000000, 2.558290710000000 ]- # 14 (Sr) - [ 2.493691670000000, 0.000000000000000, 0.163510660000000 ] - [ 0.000000000000000, 2.469102680000000, 0.000000000000000 ] - [ 0.125206010000000, 0.000000000000000, 2.558290710000000 ]- # 15 (Sr) - [ 2.493691670000000, 0.000000000000000, 0.163510660000000 ] - [ 0.000000000000000, 2.469102680000000, 0.000000000000000 ] - [ 0.125206010000000, 0.000000000000000, 2.558290710000000 ]- # 16 (Sr) - [ 2.493691670000000, 0.000000000000000, -0.163510660000000 ] - [ 0.000000000000000, 2.469102680000000, 0.000000000000000 ] - [ -0.125206010000000, 0.000000000000000, 2.558290710000000 ]- # 17 (Sn) - [ 4.249809760000000, -0.022266840000000, 0.250707560000000 ] - [ -0.096030860000000, 4.237796560000000, 0.350605000000000 ] - [ -0.256545770000000, -0.443634640000000, 4.230872650000000 ]- # 18 (Sn) - [ 4.249809760000000, 0.022266840000000, -0.250707560000000 ] - [ 0.096030860000000, 4.237796560000000, 0.350605000000000 ] - [ 0.256545770000000, -0.443634640000000, 4.230872650000000 ]- # 19 (Sn) - [ 4.249809760000000, -0.022266840000000, -0.250707560000000 ] - [ -0.096030860000000, 4.237796560000000, -0.350605000000000 ] - [ 0.256545770000000, 0.443634640000000, 4.230872650000000 ]- # 20 (Sn) - [ 4.249809760000000, 0.022266840000000, 0.250707560000000 ] - [ 0.096030860000000, 4.237796560000000, -0.350605000000000 ] - [ -0.256545770000000, 0.443634640000000, 4.230872650000000 ]dielectric_constant: - [ 4.522916210000000, 0.000000000000000, 0.000000000000000 ] - 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