# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5211b4b-9445-4d47-b9ca-b550ecf129bb/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 BaSrI4 / C2/c (15) / materials id 754199](https://mdr.nims.go.jp/datasets/65288cb8-2c2f-415f-b906-955f7f3e0678) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.310026415000000, -7.333331895000000, 0.012240080000000 ] # a - [ 5.310026415000000, 7.333331895000000, 0.012240080000000 ] # b - [ -5.085512510000000, 0.000000000000000, 6.570083050000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.980241400000000, 0.019758600000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.019758600000000, 0.980241400000000, 0.750000000000000 ] mass: 137.327000 - symbol: Sr # 3 coordinates: [ 0.630591950000000, 0.369408050000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.369408050000000, 0.630591950000000, 0.250000000000000 ] mass: 87.620000 - symbol: I # 5 coordinates: [ 0.624818090000000, 0.744124990000000, 0.740198890000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.941402380000000, 0.302172100000000, 0.058378160000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.302172100000000, 0.941402380000000, 0.558378160000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.255875010000000, 0.375181910000000, 0.759801110000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.744124990000000, 0.624818090000000, 0.240198890000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.697827900000000, 0.058597620000000, 0.441621840000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.058597620000000, 0.697827900000000, 0.941621840000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.375181910000000, 0.255875010000000, 0.259801110000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.093993783393400, -0.068181831554755, 0.072755025723665 ] # a* - [ 0.093993783393400, 0.068181831554755, 0.072755025723665 ] # b* - [ -0.000350221274064, 0.000000000000000, 0.151933991965213 ] # c*unit_cell: lattice: - [ 10.620052830000001, 0.000000000000000, 0.024480160000000 ] # a - [ 0.000000000000000, 14.666663789999999, 0.000000000000000 ] # b - [ -5.085512510000000, 0.000000000000000, 6.570083050000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.019758600000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.480241400000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.519758600000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.980241400000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.369408050000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.130591950000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.869408050000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.000000000000000, 0.630591950000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 6 - symbol: I # 9 coordinates: [ 0.684471540000000, 0.059653450000000, 0.740198890000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.121787240000000, 0.180384860000000, 0.058378160000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.621787240000000, 0.319615140000000, 0.558378160000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.315528460000000, 0.059653450000000, 0.759801110000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.184471540000000, 0.440346550000000, 0.240198890000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.878212760000000, 0.180384860000000, 0.441621840000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.378212760000000, 0.319615140000000, 0.941621840000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.815528460000000, 0.440346550000000, 0.259801110000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.184471540000000, 0.559653450000000, 0.740198890000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 18 coordinates: [ 0.621787240000000, 0.680384860000000, 0.058378160000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 19 coordinates: [ 0.121787240000000, 0.819615140000000, 0.558378160000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 20 coordinates: [ 0.815528460000000, 0.559653450000000, 0.759801110000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 21 coordinates: [ 0.684471540000000, 0.940346550000000, 0.240198890000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 22 coordinates: [ 0.378212760000000, 0.680384860000000, 0.441621840000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 23 coordinates: [ 0.878212760000000, 0.819615140000000, 0.941621840000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 24 coordinates: [ 0.315528460000000, 0.940346550000000, 0.259801110000000 ] mass: 126.904470 reduced_to: 16supercell: lattice: - [ 21.240105660000001, 0.000000000000000, 0.048960320000000 ] # a - [ 0.000000000000000, 14.666663789999999, 0.000000000000000 ] # b - [ -10.171025020000000, 0.000000000000000, 13.140166100000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.019758600000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.019758600000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.019758600000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.019758600000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.480241400000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.480241400000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.480241400000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.480241400000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.519758600000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.519758600000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.519758600000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.519758600000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.980241400000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.980241400000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.980241400000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.980241400000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.369408050000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.500000000000000, 0.369408050000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.369408050000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.369408050000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.250000000000000, 0.130591950000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.750000000000000, 0.130591950000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.130591950000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.750000000000000, 0.130591950000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.869408050000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.869408050000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 27 coordinates: [ 0.250000000000000, 0.869408050000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.869408050000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 29 coordinates: [ 0.000000000000000, 0.630591950000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 30 coordinates: [ 0.500000000000000, 0.630591950000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 31 coordinates: [ 0.000000000000000, 0.630591950000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 32 coordinates: [ 0.500000000000000, 0.630591950000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: I # 33 coordinates: [ 0.342235770000000, 0.059653450000000, 0.370099445000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.842235770000000, 0.059653450000000, 0.370099445000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.342235770000000, 0.059653450000000, 0.870099445000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.842235770000000, 0.059653450000000, 0.870099445000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.060893620000000, 0.180384860000000, 0.029189080000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.560893620000000, 0.180384860000000, 0.029189080000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.060893620000000, 0.180384860000000, 0.529189080000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.560893620000000, 0.180384860000000, 0.529189080000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.310893620000000, 0.319615140000000, 0.279189080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.810893620000000, 0.319615140000000, 0.279189080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.310893620000000, 0.319615140000000, 0.779189080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.810893620000000, 0.319615140000000, 0.779189080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.157764230000000, 0.059653450000000, 0.379900555000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.657764230000000, 0.059653450000000, 0.379900555000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.157764230000000, 0.059653450000000, 0.879900555000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.657764230000000, 0.059653450000000, 0.879900555000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.092235770000000, 0.440346550000000, 0.120099445000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.592235770000000, 0.440346550000000, 0.120099445000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.092235770000000, 0.440346550000000, 0.620099445000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.592235770000000, 0.440346550000000, 0.620099445000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.439106380000000, 0.180384860000000, 0.220810920000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.939106380000000, 0.180384860000000, 0.220810920000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.439106380000000, 0.180384860000000, 0.720810920000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.939106380000000, 0.180384860000000, 0.720810920000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.189106380000000, 0.319615140000000, 0.470810920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.689106380000000, 0.319615140000000, 0.470810920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.189106380000000, 0.319615140000000, 0.970810920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.689106380000000, 0.319615140000000, 0.970810920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.407764230000000, 0.440346550000000, 0.129900555000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.907764230000000, 0.440346550000000, 0.129900555000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.407764230000000, 0.440346550000000, 0.629900555000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.907764230000000, 0.440346550000000, 0.629900555000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.092235770000000, 0.559653450000000, 0.370099445000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 66 coordinates: [ 0.592235770000000, 0.559653450000000, 0.370099445000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 67 coordinates: [ 0.092235770000000, 0.559653450000000, 0.870099445000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 68 coordinates: [ 0.592235770000000, 0.559653450000000, 0.870099445000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 69 coordinates: [ 0.310893620000000, 0.680384860000000, 0.029189080000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 70 coordinates: [ 0.810893620000000, 0.680384860000000, 0.029189080000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 71 coordinates: [ 0.310893620000000, 0.680384860000000, 0.529189080000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 72 coordinates: [ 0.810893620000000, 0.680384860000000, 0.529189080000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 73 coordinates: [ 0.060893620000000, 0.819615140000000, 0.279189080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 74 coordinates: [ 0.560893620000000, 0.819615140000000, 0.279189080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 75 coordinates: [ 0.060893620000000, 0.819615140000000, 0.779189080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 76 coordinates: [ 0.560893620000000, 0.819615140000000, 0.779189080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 77 coordinates: [ 0.407764230000000, 0.559653450000000, 0.379900555000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 78 coordinates: [ 0.907764230000000, 0.559653450000000, 0.379900555000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 79 coordinates: [ 0.407764230000000, 0.559653450000000, 0.879900555000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 80 coordinates: [ 0.907764230000000, 0.559653450000000, 0.879900555000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 81 coordinates: [ 0.342235770000000, 0.940346550000000, 0.120099445000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 82 coordinates: [ 0.842235770000000, 0.940346550000000, 0.120099445000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 83 coordinates: [ 0.342235770000000, 0.940346550000000, 0.620099445000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 84 coordinates: [ 0.842235770000000, 0.940346550000000, 0.620099445000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 85 coordinates: [ 0.189106380000000, 0.680384860000000, 0.220810920000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 86 coordinates: [ 0.689106380000000, 0.680384860000000, 0.220810920000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 87 coordinates: [ 0.189106380000000, 0.680384860000000, 0.720810920000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 88 coordinates: [ 0.689106380000000, 0.680384860000000, 0.720810920000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 89 coordinates: [ 0.439106380000000, 0.819615140000000, 0.470810920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 90 coordinates: [ 0.939106380000000, 0.819615140000000, 0.470810920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 91 coordinates: [ 0.439106380000000, 0.819615140000000, 0.970810920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 92 coordinates: [ 0.939106380000000, 0.819615140000000, 0.970810920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 93 coordinates: [ 0.157764230000000, 0.940346550000000, 0.129900555000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 94 coordinates: [ 0.657764230000000, 0.940346550000000, 0.129900555000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 95 coordinates: [ 0.157764230000000, 0.940346550000000, 0.629900555000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 96 coordinates: [ 0.657764230000000, 0.940346550000000, 0.629900555000000 ] mass: 126.904470 reduced_to: 61born_effective_charge:- # 1 (Ba) - [ 2.652117540000000, 0.000000000000000, -0.203224280000000 ] - [ -0.000000000000000, 2.305909720000000, 0.000000000000000 ] - [ -0.155436950000000, -0.000000000000000, 2.798208700000000 ]- # 2 (Ba) - [ 2.652117540000000, 0.000000000000000, -0.203224280000000 ] - [ -0.000000000000000, 2.305909720000000, 0.000000000000000 ] - [ -0.155436950000000, -0.000000000000000, 2.798208700000000 ]- # 3 (Sr) - [ 2.369733130000000, -0.000000000000000, 0.296943380000000 ] - [ 0.000000000000000, 2.825086160000000, -0.000000000000000 ] - [ 0.286823920000000, 0.000000000000000, 2.681049560000000 ]- # 4 (Sr) - [ 2.369733130000000, -0.000000000000000, 0.296943380000000 ] - [ 0.000000000000000, 2.825086160000000, -0.000000000000000 ] - [ 0.286823920000000, 0.000000000000000, 2.681049560000000 ]- # 5 (I) - [ -1.270677610000000, -0.130502390000000, -0.055000570000000 ] - [ -0.104068950000000, -0.963599790000000, 0.425419640000000 ] - [ -0.027591370000000, 0.294240310000000, -1.665256530000000 ]- # 6 (I) - [ -1.240247730000000, -0.224426750000000, 0.008141010000000 ] - [ -0.210452190000000, -1.601898150000000, 0.257068200000000 ] - [ -0.038102120000000, 0.221977550000000, -1.074372600000000 ]- # 7 (I) - [ -1.240247730000000, 0.224426750000000, 0.008141010000000 ] - [ 0.210452190000000, -1.601898150000000, -0.257068200000000 ] - [ -0.038102120000000, -0.221977550000000, -1.074372600000000 ]- # 8 (I) - [ -1.270677610000000, 0.130502390000000, -0.055000570000000 ] - [ 0.104068950000000, -0.963599790000000, -0.425419640000000 ] - [ -0.027591370000000, -0.294240310000000, -1.665256530000000 ]- # 9 (I) - [ -1.270677610000000, 0.130502390000000, -0.055000570000000 ] - [ 0.104068950000000, -0.963599790000000, -0.425419640000000 ] - [ -0.027591370000000, -0.294240310000000, -1.665256530000000 ]- # 10 (I) - [ -1.240247730000000, 0.224426750000000, 0.008141010000000 ] - [ 0.210452190000000, -1.601898150000000, -0.257068200000000 ] - [ -0.038102120000000, -0.221977550000000, -1.074372600000000 ]- # 11 (I) - [ -1.240247730000000, -0.224426750000000, 0.008141010000000 ] - [ -0.210452190000000, -1.601898150000000, 0.257068200000000 ] - [ -0.038102120000000, 0.221977550000000, -1.074372600000000 ]- # 12 (I) - [ -1.270677610000000, -0.130502390000000, -0.055000570000000 ] - [ -0.104068950000000, -0.963599790000000, 0.425419640000000 ] - [ -0.027591370000000, 0.294240310000000, -1.665256530000000 ]dielectric_constant: - [ 4.165141300000000, 0.000000000000000, 0.082001180000000 ] - [ 0.000000000000000, 4.379411520000000, 0.000000000000000 ] - 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