# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5be9c381-2d36-4b10-87fd-01036bd20dde/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 SmScO3 / Pnma (62) / materials id 31118](https://mdr.nims.go.jp/datasets/c59ab4b2-25d8-4e48-b7c0-a0784345e2df) ## 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: - [ 5.752281890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.930691080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.487164310000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.939087340000000, 0.250000000000000, 0.018229440000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.560912660000000, 0.750000000000000, 0.518229440000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.439087340000000, 0.250000000000000, 0.481770560000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.060912660000000, 0.750000000000000, 0.981770560000000 ] mass: 150.360000 - symbol: Sc # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: O # 9 coordinates: [ 0.546912420000000, 0.250000000000000, 0.881552870000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.953087580000000, 0.750000000000000, 0.381552870000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.046912420000000, 0.250000000000000, 0.618447130000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.453087580000000, 0.750000000000000, 0.118447130000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.302678760000000, 0.937715740000000, 0.695381940000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.197321240000000, 0.062284260000000, 0.195381940000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.802678760000000, 0.562284260000000, 0.804618060000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.697321240000000, 0.437715740000000, 0.304618060000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.697321240000000, 0.062284260000000, 0.304618060000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.802678760000000, 0.937715740000000, 0.804618060000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.197321240000000, 0.437715740000000, 0.195381940000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.302678760000000, 0.562284260000000, 0.695381940000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.173844053390089, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126092416147925, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.182243494727790 ] # c*unit_cell: lattice: - [ 5.752281890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.930691080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.487164310000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.939087340000000, 0.250000000000000, 0.018229440000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.560912660000000, 0.750000000000000, 0.518229440000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.439087340000000, 0.250000000000000, 0.481770560000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.060912660000000, 0.750000000000000, 0.981770560000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.546912420000000, 0.250000000000000, 0.881552870000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.953087580000000, 0.750000000000000, 0.381552870000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.046912420000000, 0.250000000000000, 0.618447130000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.453087580000000, 0.750000000000000, 0.118447130000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.302678760000000, 0.937715740000000, 0.695381940000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.197321240000000, 0.062284260000000, 0.195381940000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.802678760000000, 0.562284260000000, 0.804618060000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.697321240000000, 0.437715740000000, 0.304618060000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.697321240000000, 0.062284260000000, 0.304618060000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.802678760000000, 0.937715740000000, 0.804618060000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.197321240000000, 0.437715740000000, 0.195381940000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.302678760000000, 0.562284260000000, 0.695381940000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.504563780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.930691080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.974328620000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.469543670000000, 0.250000000000000, 0.009114720000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.969543670000000, 0.250000000000000, 0.009114720000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.469543670000000, 0.250000000000000, 0.509114720000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.969543670000000, 0.250000000000000, 0.509114720000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.280456330000000, 0.750000000000000, 0.259114720000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.780456330000000, 0.750000000000000, 0.259114720000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.280456330000000, 0.750000000000000, 0.759114720000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 8 coordinates: [ 0.780456330000000, 0.750000000000000, 0.759114720000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 9 coordinates: [ 0.219543670000000, 0.250000000000000, 0.240885280000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.719543670000000, 0.250000000000000, 0.240885280000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.219543670000000, 0.250000000000000, 0.740885280000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 12 coordinates: [ 0.719543670000000, 0.250000000000000, 0.740885280000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 13 coordinates: [ 0.030456330000000, 0.750000000000000, 0.490885280000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.530456330000000, 0.750000000000000, 0.490885280000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 15 coordinates: [ 0.030456330000000, 0.750000000000000, 0.990885280000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 16 coordinates: [ 0.530456330000000, 0.750000000000000, 0.990885280000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sc # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 29 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 30 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.273456210000000, 0.250000000000000, 0.440776435000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.773456210000000, 0.250000000000000, 0.440776435000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.273456210000000, 0.250000000000000, 0.940776435000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.773456210000000, 0.250000000000000, 0.940776435000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.476543790000000, 0.750000000000000, 0.190776435000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.976543790000000, 0.750000000000000, 0.190776435000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.476543790000000, 0.750000000000000, 0.690776435000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.976543790000000, 0.750000000000000, 0.690776435000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.023456210000000, 0.250000000000000, 0.309223565000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.523456210000000, 0.250000000000000, 0.309223565000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.023456210000000, 0.250000000000000, 0.809223565000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.523456210000000, 0.250000000000000, 0.809223565000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.226543790000000, 0.750000000000000, 0.059223565000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.726543790000000, 0.750000000000000, 0.059223565000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.226543790000000, 0.750000000000000, 0.559223565000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.726543790000000, 0.750000000000000, 0.559223565000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.151339380000000, 0.937715740000000, 0.347690970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.651339380000000, 0.937715740000000, 0.347690970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.151339380000000, 0.937715740000000, 0.847690970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.651339380000000, 0.937715740000000, 0.847690970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.098660620000000, 0.062284260000000, 0.097690970000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.598660620000000, 0.062284260000000, 0.097690970000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.098660620000000, 0.062284260000000, 0.597690970000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.598660620000000, 0.062284260000000, 0.597690970000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.401339380000000, 0.562284260000000, 0.402309030000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.901339380000000, 0.562284260000000, 0.402309030000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.401339380000000, 0.562284260000000, 0.902309030000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.901339380000000, 0.562284260000000, 0.902309030000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.348660620000000, 0.437715740000000, 0.152309030000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.848660620000000, 0.437715740000000, 0.152309030000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.348660620000000, 0.437715740000000, 0.652309030000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.848660620000000, 0.437715740000000, 0.652309030000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.348660620000000, 0.062284260000000, 0.152309030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.848660620000000, 0.062284260000000, 0.152309030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.348660620000000, 0.062284260000000, 0.652309030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.848660620000000, 0.062284260000000, 0.652309030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.401339380000000, 0.937715740000000, 0.402309030000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.901339380000000, 0.937715740000000, 0.402309030000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.401339380000000, 0.937715740000000, 0.902309030000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.901339380000000, 0.937715740000000, 0.902309030000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.098660620000000, 0.437715740000000, 0.097690970000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.598660620000000, 0.437715740000000, 0.097690970000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.098660620000000, 0.437715740000000, 0.597690970000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.598660620000000, 0.437715740000000, 0.597690970000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.151339380000000, 0.562284260000000, 0.347690970000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.651339380000000, 0.562284260000000, 0.347690970000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.151339380000000, 0.562284260000000, 0.847690970000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.651339380000000, 0.562284260000000, 0.847690970000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sm) - [ 4.054943120000000, 0.000000000000000, 0.104287720000000 ] - [ 0.000000000000000, 3.548095570000000, 0.000000000000000 ] - [ 0.267382040000000, 0.000000000000000, 4.149062260000000 ]- # 2 (Sm) - [ 4.054943120000000, 0.000000000000000, -0.104287720000000 ] - [ 0.000000000000000, 3.548095570000000, 0.000000000000000 ] - [ -0.267382040000000, 0.000000000000000, 4.149062260000000 ]- # 3 (Sm) - [ 4.054943120000000, 0.000000000000000, -0.104287720000000 ] - [ 0.000000000000000, 3.548095570000000, 0.000000000000000 ] - [ -0.267382040000000, 0.000000000000000, 4.149062260000000 ]- # 4 (Sm) - [ 4.054943120000000, 0.000000000000000, 0.104287720000000 ] - [ 0.000000000000000, 3.548095570000000, 0.000000000000000 ] - [ 0.267382040000000, 0.000000000000000, 4.149062260000000 ]- # 5 (Sc) - [ 4.121281310000000, 0.144963630000000, -0.121494600000000 ] - [ 0.140308520000000, 3.986349160000000, 0.086737460000000 ] - [ -0.171146750000000, 0.191205530000000, 4.054877950000000 ]- # 6 (Sc) - [ 4.121281310000000, 0.144963630000000, 0.121494600000000 ] - [ 0.140308520000000, 3.986349160000000, -0.086737460000000 ] - [ 0.171146750000000, -0.191205530000000, 4.054877950000000 ]- # 7 (Sc) - [ 4.121281310000000, -0.144963630000000, 0.121494600000000 ] - [ -0.140308520000000, 3.986349160000000, 0.086737460000000 ] - [ 0.171146750000000, 0.191205530000000, 4.054877950000000 ]- # 8 (Sc) - [ 4.121281310000000, -0.144963630000000, -0.121494600000000 ] - [ -0.140308520000000, 3.986349160000000, -0.086737460000000 ] - [ -0.171146750000000, -0.191205530000000, 4.054877950000000 ]- # 9 (O) - [ -2.216807950000000, 0.000000000000000, -0.435456180000000 ] - [ 0.000000000000000, -3.117817280000000, 0.000000000000000 ] - [ -0.414158420000000, 0.000000000000000, -2.698187810000000 ]- # 10 (O) - [ -2.216807950000000, 0.000000000000000, 0.435456180000000 ] - [ 0.000000000000000, -3.117817280000000, 0.000000000000000 ] - [ 0.414158420000000, 0.000000000000000, -2.698187810000000 ]- # 11 (O) - [ -2.216807950000000, 0.000000000000000, 0.435456180000000 ] - [ 0.000000000000000, -3.117817280000000, 0.000000000000000 ] - [ 0.414158420000000, 0.000000000000000, -2.698187810000000 ]- # 12 (O) - [ -2.216807950000000, 0.000000000000000, -0.435456180000000 ] - [ 0.000000000000000, -3.117817280000000, 0.000000000000000 ] - [ -0.414158420000000, 0.000000000000000, -2.698187810000000 ]- # 13 (O) - [ -2.979708240000000, 0.196943200000000, -0.438782490000000 ] - [ 0.232691560000000, -2.208313730000000, -0.013199590000000 ] - [ -0.408737810000000, 0.030300490000000, -2.752876200000000 ]- # 14 (O) - [ -2.979708240000000, 0.196943200000000, 0.438782490000000 ] - [ 0.232691560000000, -2.208313730000000, 0.013199590000000 ] - [ 0.408737810000000, -0.030300490000000, -2.752876200000000 ]- # 15 (O) - [ -2.979708240000000, -0.196943200000000, 0.438782490000000 ] - [ -0.232691560000000, -2.208313730000000, -0.013199590000000 ] - [ 0.408737810000000, 0.030300490000000, -2.752876200000000 ]- # 16 (O) - [ -2.979708240000000, -0.196943200000000, -0.438782490000000 ] - [ -0.232691560000000, -2.208313730000000, 0.013199590000000 ] - [ -0.408737810000000, -0.030300490000000, -2.752876200000000 ]- # 17 (O) - [ -2.979708240000000, 0.196943200000000, -0.438782490000000 ] - [ 0.232691560000000, -2.208313730000000, -0.013199590000000 ] - [ -0.408737810000000, 0.030300490000000, -2.752876200000000 ]- # 18 (O) - [ -2.979708240000000, 0.196943200000000, 0.438782490000000 ] - [ 0.232691560000000, -2.208313730000000, 0.013199590000000 ] - [ 0.408737810000000, -0.030300490000000, -2.752876200000000 ]- # 19 (O) - [ -2.979708240000000, -0.196943200000000, 0.438782490000000 ] - [ -0.232691560000000, -2.208313730000000, -0.013199590000000 ] - [ 0.408737810000000, 0.030300490000000, -2.752876200000000 ]- # 20 (O) - [ -2.979708240000000, -0.196943200000000, -0.438782490000000 ] - [ -0.232691560000000, -2.208313730000000, 0.013199590000000 ] - [ -0.408737810000000, -0.030300490000000, -2.752876200000000 ]dielectric_constant: - [ 4.972926420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.716972670000000, 0.000000000000000 ] - 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