# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d28f1ce3-fd6d-4baa-b098-78678797218f/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 Cs2MgCl4 / Pnma (62) / materials id 568909](https://mdr.nims.go.jp/datasets/8816fab0-9699-4855-8972-908bb049b39f) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.675613640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.375231280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.349100890000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.369553010000000, 0.750000000000000, 0.077414670000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.630446990000000, 0.250000000000000, 0.922585330000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.869553010000000, 0.750000000000000, 0.422585330000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.017919960000000, 0.750000000000000, 0.819350500000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.517919960000000, 0.750000000000000, 0.680649500000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.482080040000000, 0.250000000000000, 0.319350500000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.130446990000000, 0.250000000000000, 0.577414670000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.982080040000000, 0.250000000000000, 0.180649500000000 ] mass: 132.905452 - symbol: Mg # 9 coordinates: [ 0.226002040000000, 0.250000000000000, 0.924835170000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.273997960000000, 0.750000000000000, 0.424835170000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.773997960000000, 0.750000000000000, 0.075164830000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.726002040000000, 0.250000000000000, 0.575164830000000 ] mass: 24.305000 - symbol: Cl # 13 coordinates: [ 0.823274990000000, 0.995931710000000, 0.649929270000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.486867750000000, 0.250000000000000, 0.585527790000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.323274990000000, 0.995931710000000, 0.850070730000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.013132250000000, 0.750000000000000, 0.085527790000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.814797260000000, 0.250000000000000, 0.412116900000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.676725010000000, 0.004068290000000, 0.149929270000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.314797260000000, 0.250000000000000, 0.087883100000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.513132250000000, 0.750000000000000, 0.414472210000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.176725010000000, 0.004068290000000, 0.350070730000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.823274990000000, 0.504068290000000, 0.649929270000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.323274990000000, 0.504068290000000, 0.850070730000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.676725010000000, 0.495931710000000, 0.149929270000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.685202740000000, 0.750000000000000, 0.912116900000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.176725010000000, 0.495931710000000, 0.350070730000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.986867750000000, 0.250000000000000, 0.914472210000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.185202740000000, 0.750000000000000, 0.587883100000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.103352617953439, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135588968268938, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074911412254672 ] # c*unit_cell: lattice: - [ 9.675613640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.375231280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.349100890000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.369553010000000, 0.750000000000000, 0.077414670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.630446990000000, 0.250000000000000, 0.922585330000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.869553010000000, 0.750000000000000, 0.422585330000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.017919960000000, 0.750000000000000, 0.819350500000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.517919960000000, 0.750000000000000, 0.680649500000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.482080040000000, 0.250000000000000, 0.319350500000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.130446990000000, 0.250000000000000, 0.577414670000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.982080040000000, 0.250000000000000, 0.180649500000000 ] mass: 132.905452 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.226002040000000, 0.250000000000000, 0.924835170000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.273997960000000, 0.750000000000000, 0.424835170000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.773997960000000, 0.750000000000000, 0.075164830000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.726002040000000, 0.250000000000000, 0.575164830000000 ] mass: 24.305000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.823274990000000, 0.995931710000000, 0.649929270000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.486867750000000, 0.250000000000000, 0.585527790000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.323274990000000, 0.995931710000000, 0.850070730000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.013132250000000, 0.750000000000000, 0.085527790000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.814797260000000, 0.250000000000000, 0.412116900000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.676725010000000, 0.004068290000000, 0.149929270000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.314797260000000, 0.250000000000000, 0.087883100000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.513132250000000, 0.750000000000000, 0.414472210000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.176725010000000, 0.004068290000000, 0.350070730000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.823274990000000, 0.504068290000000, 0.649929270000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.323274990000000, 0.504068290000000, 0.850070730000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.676725010000000, 0.495931710000000, 0.149929270000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.685202740000000, 0.750000000000000, 0.912116900000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.176725010000000, 0.495931710000000, 0.350070730000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.986867750000000, 0.250000000000000, 0.914472210000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.185202740000000, 0.750000000000000, 0.587883100000000 ] mass: 35.453000 reduced_to: 28supercell: lattice: - [ 19.351227280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.750462560000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.349100890000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.184776505000000, 0.375000000000000, 0.077414670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.684776505000000, 0.375000000000000, 0.077414670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.184776505000000, 0.875000000000000, 0.077414670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.684776505000000, 0.875000000000000, 0.077414670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.315223495000000, 0.125000000000000, 0.922585330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.815223495000000, 0.125000000000000, 0.922585330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.315223495000000, 0.625000000000000, 0.922585330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.815223495000000, 0.625000000000000, 0.922585330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.434776505000000, 0.375000000000000, 0.422585330000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.934776505000000, 0.375000000000000, 0.422585330000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.434776505000000, 0.875000000000000, 0.422585330000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.934776505000000, 0.875000000000000, 0.422585330000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.008959980000000, 0.375000000000000, 0.819350500000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.508959980000000, 0.375000000000000, 0.819350500000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.008959980000000, 0.875000000000000, 0.819350500000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.508959980000000, 0.875000000000000, 0.819350500000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.258959980000000, 0.375000000000000, 0.680649500000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.758959980000000, 0.375000000000000, 0.680649500000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.258959980000000, 0.875000000000000, 0.680649500000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.758959980000000, 0.875000000000000, 0.680649500000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.241040020000000, 0.125000000000000, 0.319350500000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.741040020000000, 0.125000000000000, 0.319350500000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.241040020000000, 0.625000000000000, 0.319350500000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.741040020000000, 0.625000000000000, 0.319350500000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.065223495000000, 0.125000000000000, 0.577414670000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.565223495000000, 0.125000000000000, 0.577414670000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.065223495000000, 0.625000000000000, 0.577414670000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.565223495000000, 0.625000000000000, 0.577414670000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.491040020000000, 0.125000000000000, 0.180649500000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.991040020000000, 0.125000000000000, 0.180649500000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.491040020000000, 0.625000000000000, 0.180649500000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.991040020000000, 0.625000000000000, 0.180649500000000 ] mass: 132.905452 reduced_to: 29 - symbol: Mg # 33 coordinates: [ 0.113001020000000, 0.125000000000000, 0.924835170000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 34 coordinates: [ 0.613001020000000, 0.125000000000000, 0.924835170000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 35 coordinates: [ 0.113001020000000, 0.625000000000000, 0.924835170000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 36 coordinates: [ 0.613001020000000, 0.625000000000000, 0.924835170000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 37 coordinates: [ 0.136998980000000, 0.375000000000000, 0.424835170000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.636998980000000, 0.375000000000000, 0.424835170000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.136998980000000, 0.875000000000000, 0.424835170000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.636998980000000, 0.875000000000000, 0.424835170000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.386998980000000, 0.375000000000000, 0.075164830000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 42 coordinates: [ 0.886998980000000, 0.375000000000000, 0.075164830000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 43 coordinates: [ 0.386998980000000, 0.875000000000000, 0.075164830000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 44 coordinates: [ 0.886998980000000, 0.875000000000000, 0.075164830000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 45 coordinates: [ 0.363001020000000, 0.125000000000000, 0.575164830000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 46 coordinates: [ 0.863001020000000, 0.125000000000000, 0.575164830000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 47 coordinates: [ 0.363001020000000, 0.625000000000000, 0.575164830000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 48 coordinates: [ 0.863001020000000, 0.625000000000000, 0.575164830000000 ] mass: 24.305000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.411637495000000, 0.497965855000000, 0.649929270000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.911637495000000, 0.497965855000000, 0.649929270000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.411637495000000, 0.997965855000000, 0.649929270000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.911637495000000, 0.997965855000000, 0.649929270000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.243433875000000, 0.125000000000000, 0.585527790000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.743433875000000, 0.125000000000000, 0.585527790000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.243433875000000, 0.625000000000000, 0.585527790000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.743433875000000, 0.625000000000000, 0.585527790000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.161637495000000, 0.497965855000000, 0.850070730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.661637495000000, 0.497965855000000, 0.850070730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.161637495000000, 0.997965855000000, 0.850070730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.661637495000000, 0.997965855000000, 0.850070730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.006566125000000, 0.375000000000000, 0.085527790000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.506566125000000, 0.375000000000000, 0.085527790000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.006566125000000, 0.875000000000000, 0.085527790000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.506566125000000, 0.875000000000000, 0.085527790000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.407398630000000, 0.125000000000000, 0.412116900000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.907398630000000, 0.125000000000000, 0.412116900000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.407398630000000, 0.625000000000000, 0.412116900000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.907398630000000, 0.625000000000000, 0.412116900000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.338362505000000, 0.002034145000000, 0.149929270000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.838362505000000, 0.002034145000000, 0.149929270000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.338362505000000, 0.502034145000000, 0.149929270000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.838362505000000, 0.502034145000000, 0.149929270000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.157398630000000, 0.125000000000000, 0.087883100000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.657398630000000, 0.125000000000000, 0.087883100000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.157398630000000, 0.625000000000000, 0.087883100000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.657398630000000, 0.625000000000000, 0.087883100000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.256566125000000, 0.375000000000000, 0.414472210000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.756566125000000, 0.375000000000000, 0.414472210000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.256566125000000, 0.875000000000000, 0.414472210000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.756566125000000, 0.875000000000000, 0.414472210000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.088362505000000, 0.002034145000000, 0.350070730000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.588362505000000, 0.002034145000000, 0.350070730000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.088362505000000, 0.502034145000000, 0.350070730000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.588362505000000, 0.502034145000000, 0.350070730000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.411637495000000, 0.252034145000000, 0.649929270000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.911637495000000, 0.252034145000000, 0.649929270000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.411637495000000, 0.752034145000000, 0.649929270000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.911637495000000, 0.752034145000000, 0.649929270000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.161637495000000, 0.252034145000000, 0.850070730000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.661637495000000, 0.252034145000000, 0.850070730000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.161637495000000, 0.752034145000000, 0.850070730000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.661637495000000, 0.752034145000000, 0.850070730000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.338362505000000, 0.247965855000000, 0.149929270000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.838362505000000, 0.247965855000000, 0.149929270000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.338362505000000, 0.747965855000000, 0.149929270000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.838362505000000, 0.747965855000000, 0.149929270000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.342601370000000, 0.375000000000000, 0.912116900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.842601370000000, 0.375000000000000, 0.912116900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.342601370000000, 0.875000000000000, 0.912116900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.842601370000000, 0.875000000000000, 0.912116900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.088362505000000, 0.247965855000000, 0.350070730000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.588362505000000, 0.247965855000000, 0.350070730000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.088362505000000, 0.747965855000000, 0.350070730000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.588362505000000, 0.747965855000000, 0.350070730000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.493433875000000, 0.125000000000000, 0.914472210000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.993433875000000, 0.125000000000000, 0.914472210000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.493433875000000, 0.625000000000000, 0.914472210000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.993433875000000, 0.625000000000000, 0.914472210000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.092601370000000, 0.375000000000000, 0.587883100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.592601370000000, 0.375000000000000, 0.587883100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.092601370000000, 0.875000000000000, 0.587883100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.592601370000000, 0.875000000000000, 0.587883100000000 ] mass: 35.453000 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.379653950000000, 0.000000000000000, 0.028743650000000 ] - [ 0.000000000000000, 1.299859400000000, 0.000000000000000 ] - [ 0.023576340000000, 0.000000000000000, 1.208234340000000 ]- # 2 (Cs) - [ 1.379653950000000, 0.000000000000000, 0.028743650000000 ] - [ 0.000000000000000, 1.299859400000000, 0.000000000000000 ] - [ 0.023576340000000, 0.000000000000000, 1.208234340000000 ]- # 3 (Cs) - [ 1.379653950000000, 0.000000000000000, -0.028743650000000 ] - [ 0.000000000000000, 1.299859400000000, 0.000000000000000 ] - [ -0.023576340000000, 0.000000000000000, 1.208234340000000 ]- # 4 (Cs) - [ 1.381353660000000, 0.000000000000000, 0.030994790000000 ] - [ 0.000000000000000, 1.188026710000000, 0.000000000000000 ] - [ 0.052803750000000, 0.000000000000000, 1.356649990000000 ]- # 5 (Cs) - [ 1.381353660000000, 0.000000000000000, -0.030994790000000 ] - 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