# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b257ba5d-374f-4bd0-8f02-4f107e59a9db/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 Cd3AsCl3 / Pnma (62) / materials id 27899](https://mdr.nims.go.jp/datasets/565ecd52-ef78-4743-8603-34f3d5c9ad9a) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.156245090000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.048206309999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.000044260000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.332985000000000, 0.018345160000000, 0.796263650000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.167015000000000, 0.981654840000000, 0.296263650000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.667015000000000, 0.518345160000000, 0.203736350000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.832985000000000, 0.481654840000000, 0.703736350000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.667015000000000, 0.981654840000000, 0.203736350000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.832985000000000, 0.018345160000000, 0.703736350000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.332985000000000, 0.481654840000000, 0.796263650000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.167015000000000, 0.518345160000000, 0.296263650000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.916548730000000, 0.750000000000000, 0.299305790000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.583451270000000, 0.250000000000000, 0.799305790000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.083451270000000, 0.250000000000000, 0.700694210000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.416548730000000, 0.750000000000000, 0.200694210000000 ] mass: 35.453000 - symbol: As # 13 coordinates: [ 0.084142840000000, 0.750000000000000, 0.851849760000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.415857160000000, 0.250000000000000, 0.351849760000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.915857160000000, 0.250000000000000, 0.148150240000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.584142840000000, 0.750000000000000, 0.648150240000000 ] mass: 74.921600 - symbol: Cd # 17 coordinates: [ 0.762252300000000, 0.750000000000000, 0.508928120000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.737747700000000, 0.250000000000000, 0.008928120000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.237747700000000, 0.250000000000000, 0.491071880000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.262252300000000, 0.750000000000000, 0.991071880000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 25 coordinates: [ 0.586394690000000, 0.750000000000000, 0.007475210000000 ] mass: 112.411000 - symbol: Cd # 26 coordinates: [ 0.913605310000000, 0.250000000000000, 0.507475210000000 ] mass: 112.411000 - symbol: Cd # 27 coordinates: [ 0.413605310000000, 0.250000000000000, 0.992524790000000 ] mass: 112.411000 - symbol: Cd # 28 coordinates: [ 0.086394690000000, 0.750000000000000, 0.492524790000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.076009529554910, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.124251287986677, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142856239597548 ] # c*unit_cell: lattice: - [ 13.156245090000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.048206309999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.000044260000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.332985000000000, 0.018345160000000, 0.796263650000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.167015000000000, 0.981654840000000, 0.296263650000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.667015000000000, 0.518345160000000, 0.203736350000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.832985000000000, 0.481654840000000, 0.703736350000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.667015000000000, 0.981654840000000, 0.203736350000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.832985000000000, 0.018345160000000, 0.703736350000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.332985000000000, 0.481654840000000, 0.796263650000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.167015000000000, 0.518345160000000, 0.296263650000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.916548730000000, 0.750000000000000, 0.299305790000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.583451270000000, 0.250000000000000, 0.799305790000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.083451270000000, 0.250000000000000, 0.700694210000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.416548730000000, 0.750000000000000, 0.200694210000000 ] mass: 35.453000 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.084142840000000, 0.750000000000000, 0.851849760000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.415857160000000, 0.250000000000000, 0.351849760000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.915857160000000, 0.250000000000000, 0.148150240000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.584142840000000, 0.750000000000000, 0.648150240000000 ] mass: 74.921600 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.762252300000000, 0.750000000000000, 0.508928120000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.737747700000000, 0.250000000000000, 0.008928120000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.237747700000000, 0.250000000000000, 0.491071880000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.262252300000000, 0.750000000000000, 0.991071880000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.586394690000000, 0.750000000000000, 0.007475210000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.913605310000000, 0.250000000000000, 0.507475210000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.413605310000000, 0.250000000000000, 0.992524790000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.086394690000000, 0.750000000000000, 0.492524790000000 ] mass: 112.411000 reduced_to: 28supercell: lattice: - [ 13.156245090000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.096412619999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.000088520000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.332985000000000, 0.009172580000000, 0.398131825000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.332985000000000, 0.509172580000000, 0.398131825000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.332985000000000, 0.009172580000000, 0.898131825000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.332985000000000, 0.509172580000000, 0.898131825000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.167015000000000, 0.490827420000000, 0.148131825000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.167015000000000, 0.990827420000000, 0.148131825000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.167015000000000, 0.490827420000000, 0.648131825000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.167015000000000, 0.990827420000000, 0.648131825000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.667015000000000, 0.259172580000000, 0.101868175000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.667015000000000, 0.759172580000000, 0.101868175000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.667015000000000, 0.259172580000000, 0.601868175000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.667015000000000, 0.759172580000000, 0.601868175000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.832985000000000, 0.240827420000000, 0.351868175000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.832985000000000, 0.740827420000000, 0.351868175000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.832985000000000, 0.240827420000000, 0.851868175000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.832985000000000, 0.740827420000000, 0.851868175000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.667015000000000, 0.490827420000000, 0.101868175000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.667015000000000, 0.990827420000000, 0.101868175000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.667015000000000, 0.490827420000000, 0.601868175000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.667015000000000, 0.990827420000000, 0.601868175000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.832985000000000, 0.009172580000000, 0.351868175000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.832985000000000, 0.509172580000000, 0.351868175000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.832985000000000, 0.009172580000000, 0.851868175000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.832985000000000, 0.509172580000000, 0.851868175000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.332985000000000, 0.240827420000000, 0.398131825000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.332985000000000, 0.740827420000000, 0.398131825000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.332985000000000, 0.240827420000000, 0.898131825000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.332985000000000, 0.740827420000000, 0.898131825000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.167015000000000, 0.259172580000000, 0.148131825000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.167015000000000, 0.759172580000000, 0.148131825000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.167015000000000, 0.259172580000000, 0.648131825000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.167015000000000, 0.759172580000000, 0.648131825000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.916548730000000, 0.375000000000000, 0.149652895000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.916548730000000, 0.875000000000000, 0.149652895000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.916548730000000, 0.375000000000000, 0.649652895000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.916548730000000, 0.875000000000000, 0.649652895000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.583451270000000, 0.125000000000000, 0.399652895000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.583451270000000, 0.625000000000000, 0.399652895000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.583451270000000, 0.125000000000000, 0.899652895000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.583451270000000, 0.625000000000000, 0.899652895000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.083451270000000, 0.125000000000000, 0.350347105000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.083451270000000, 0.625000000000000, 0.350347105000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.083451270000000, 0.125000000000000, 0.850347105000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.083451270000000, 0.625000000000000, 0.850347105000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.416548730000000, 0.375000000000000, 0.100347105000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.416548730000000, 0.875000000000000, 0.100347105000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.416548730000000, 0.375000000000000, 0.600347105000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.416548730000000, 0.875000000000000, 0.600347105000000 ] mass: 35.453000 reduced_to: 45 - symbol: As # 49 coordinates: [ 0.084142840000000, 0.375000000000000, 0.425924880000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.084142840000000, 0.875000000000000, 0.425924880000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.084142840000000, 0.375000000000000, 0.925924880000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.084142840000000, 0.875000000000000, 0.925924880000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.415857160000000, 0.125000000000000, 0.175924880000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.415857160000000, 0.625000000000000, 0.175924880000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 55 coordinates: [ 0.415857160000000, 0.125000000000000, 0.675924880000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 56 coordinates: [ 0.415857160000000, 0.625000000000000, 0.675924880000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 57 coordinates: [ 0.915857160000000, 0.125000000000000, 0.074075120000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.915857160000000, 0.625000000000000, 0.074075120000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.915857160000000, 0.125000000000000, 0.574075120000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.915857160000000, 0.625000000000000, 0.574075120000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.584142840000000, 0.375000000000000, 0.324075120000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.584142840000000, 0.875000000000000, 0.324075120000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.584142840000000, 0.375000000000000, 0.824075120000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.584142840000000, 0.875000000000000, 0.824075120000000 ] mass: 74.921600 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.762252300000000, 0.375000000000000, 0.254464060000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.762252300000000, 0.875000000000000, 0.254464060000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.762252300000000, 0.375000000000000, 0.754464060000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.762252300000000, 0.875000000000000, 0.754464060000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.737747700000000, 0.125000000000000, 0.004464060000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.737747700000000, 0.625000000000000, 0.004464060000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.737747700000000, 0.125000000000000, 0.504464060000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.737747700000000, 0.625000000000000, 0.504464060000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.237747700000000, 0.125000000000000, 0.245535940000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.237747700000000, 0.625000000000000, 0.245535940000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.237747700000000, 0.125000000000000, 0.745535940000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.237747700000000, 0.625000000000000, 0.745535940000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.262252300000000, 0.375000000000000, 0.495535940000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.262252300000000, 0.875000000000000, 0.495535940000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.262252300000000, 0.375000000000000, 0.995535940000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.262252300000000, 0.875000000000000, 0.995535940000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 81 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 82 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 83 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 86 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 87 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 88 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 89 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 90 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 91 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 95 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 96 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 97 coordinates: [ 0.586394690000000, 0.375000000000000, 0.003737605000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.586394690000000, 0.875000000000000, 0.003737605000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.586394690000000, 0.375000000000000, 0.503737605000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.586394690000000, 0.875000000000000, 0.503737605000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.913605310000000, 0.125000000000000, 0.253737605000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 102 coordinates: [ 0.913605310000000, 0.625000000000000, 0.253737605000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 103 coordinates: [ 0.913605310000000, 0.125000000000000, 0.753737605000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 104 coordinates: [ 0.913605310000000, 0.625000000000000, 0.753737605000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 105 coordinates: [ 0.413605310000000, 0.125000000000000, 0.496262395000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 106 coordinates: [ 0.413605310000000, 0.625000000000000, 0.496262395000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 107 coordinates: [ 0.413605310000000, 0.125000000000000, 0.996262395000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 108 coordinates: [ 0.413605310000000, 0.625000000000000, 0.996262395000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 109 coordinates: [ 0.086394690000000, 0.375000000000000, 0.246262395000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 110 coordinates: [ 0.086394690000000, 0.875000000000000, 0.246262395000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 111 coordinates: [ 0.086394690000000, 0.375000000000000, 0.746262395000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 112 coordinates: [ 0.086394690000000, 0.875000000000000, 0.746262395000000 ] mass: 112.411000 reduced_to: 109born_effective_charge:- # 1 (Cl) - [ -1.366271910000000, -0.592117840000000, 0.217331950000000 ] - [ -0.422069060000000, -1.915044520000000, 0.141503340000000 ] - [ 0.032624050000000, 0.078062780000000, -1.796129520000000 ]- # 2 (Cl) - [ -1.366271910000000, -0.592117840000000, -0.217331950000000 ] - [ -0.422069060000000, -1.915044520000000, -0.141503340000000 ] - [ -0.032624050000000, -0.078062780000000, -1.796129520000000 ]- # 3 (Cl) - [ -1.366271910000000, 0.592117840000000, 0.217331950000000 ] - [ 0.422069060000000, -1.915044520000000, -0.141503340000000 ] - [ 0.032624050000000, -0.078062780000000, -1.796129520000000 ]- # 4 (Cl) - [ -1.366271910000000, 0.592117840000000, -0.217331950000000 ] - [ 0.422069060000000, -1.915044520000000, 0.141503340000000 ] - [ -0.032624050000000, 0.078062780000000, -1.796129520000000 ]- # 5 (Cl) - [ -1.366271910000000, -0.592117840000000, 0.217331950000000 ] - [ -0.422069060000000, -1.915044520000000, 0.141503340000000 ] - [ 0.032624050000000, 0.078062780000000, -1.796129520000000 ]- # 6 (Cl) - [ -1.366271910000000, -0.592117840000000, -0.217331950000000 ] - [ -0.422069060000000, -1.915044520000000, -0.141503340000000 ] - [ -0.032624050000000, -0.078062780000000, -1.796129520000000 ]- # 7 (Cl) - [ -1.366271910000000, 0.592117840000000, 0.217331950000000 ] - [ 0.422069060000000, -1.915044520000000, -0.141503340000000 ] - [ 0.032624050000000, -0.078062780000000, -1.796129520000000 ]- # 8 (Cl) - [ -1.366271910000000, 0.592117840000000, -0.217331950000000 ] - [ 0.422069060000000, -1.915044520000000, 0.141503340000000 ] - [ -0.032624050000000, 0.078062780000000, -1.796129520000000 ]- # 9 (Cl) - [ -1.996817840000000, 0.000000000000000, 0.254224790000000 ] - [ 0.000000000000000, -1.072538890000000, 0.000000000000000 ] - [ 0.172792850000000, 0.000000000000000, -1.706768070000000 ]- # 10 (Cl) - [ -1.996817840000000, 0.000000000000000, -0.254224790000000 ] - [ 0.000000000000000, -1.072538890000000, 0.000000000000000 ] - [ -0.172792850000000, 0.000000000000000, -1.706768070000000 ]- # 11 (Cl) - [ -1.996817840000000, 0.000000000000000, 0.254224790000000 ] - [ 0.000000000000000, -1.072538890000000, 0.000000000000000 ] - [ 0.172792850000000, 0.000000000000000, -1.706768070000000 ]- # 12 (Cl) - [ -1.996817840000000, 0.000000000000000, -0.254224790000000 ] - [ 0.000000000000000, -1.072538890000000, 0.000000000000000 ] - [ -0.172792850000000, 0.000000000000000, -1.706768070000000 ]- # 13 (As) - [ -0.715567600000000, 0.000000000000000, 0.091352520000000 ] - [ 0.000000000000000, -1.081512300000000, 0.000000000000000 ] - [ 0.085544540000000, 0.000000000000000, -1.011973200000000 ]- # 14 (As) - [ -0.715567600000000, 0.000000000000000, -0.091352520000000 ] - [ 0.000000000000000, -1.081512300000000, 0.000000000000000 ] - [ -0.085544540000000, 0.000000000000000, -1.011973200000000 ]- # 15 (As) - [ -0.715567600000000, 0.000000000000000, 0.091352520000000 ] - [ 0.000000000000000, -1.081512300000000, 0.000000000000000 ] - [ 0.085544540000000, 0.000000000000000, -1.011973200000000 ]- # 16 (As) - [ -0.715567600000000, 0.000000000000000, -0.091352520000000 ] - [ 0.000000000000000, -1.081512300000000, 0.000000000000000 ] - [ -0.085544540000000, 0.000000000000000, -1.011973200000000 ]- # 17 (Cd) - [ 2.677204550000000, 0.000000000000000, -0.079766540000000 ] - [ 0.000000000000000, 2.255372130000000, 0.000000000000000 ] - [ -0.005093790000000, 0.000000000000000, 1.866027640000000 ]- # 18 (Cd) - [ 2.677204550000000, 0.000000000000000, 0.079766540000000 ] - [ 0.000000000000000, 2.255372130000000, 0.000000000000000 ] - [ 0.005093790000000, 0.000000000000000, 1.866027640000000 ]- # 19 (Cd) - [ 2.677204550000000, 0.000000000000000, -0.079766540000000 ] - [ 0.000000000000000, 2.255372130000000, 0.000000000000000 ] - [ -0.005093790000000, 0.000000000000000, 1.866027640000000 ]- # 20 (Cd) - [ 2.677204550000000, 0.000000000000000, 0.079766540000000 ] - [ 0.000000000000000, 2.255372130000000, 0.000000000000000 ] - [ 0.005093790000000, 0.000000000000000, 1.866027640000000 ]- # 21 (Cd) - [ 1.221344050000000, 0.693200480000000, 0.006747020000000 ] - [ 0.637357270000000, 1.966740290000000, 0.325613680000000 ] - [ -0.151293450000000, -0.001967110000000, 1.737102460000000 ]- # 22 (Cd) - [ 1.221344050000000, 0.693200480000000, -0.006747020000000 ] - [ 0.637357270000000, 1.966740290000000, -0.325613680000000 ] - [ 0.151293450000000, 0.001967110000000, 1.737102460000000 ]- # 23 (Cd) - [ 1.221344050000000, -0.693200480000000, 0.006747020000000 ] - [ -0.637357270000000, 1.966740290000000, -0.325613680000000 ] - [ -0.151293450000000, 0.001967110000000, 1.737102460000000 ]- # 24 (Cd) - [ 1.221344050000000, -0.693200480000000, -0.006747020000000 ] - [ -0.637357270000000, 1.966740290000000, 0.325613680000000 ] - [ 0.151293450000000, -0.001967110000000, 1.737102460000000 ]- # 25 (Cd) - [ 1.546380670000000, 0.000000000000000, 0.052411920000000 ] - [ 0.000000000000000, 1.762027820000000, 0.000000000000000 ] - [ 0.016926500000000, 0.000000000000000, 2.707870210000000 ]- # 26 (Cd) - [ 1.546380670000000, 0.000000000000000, -0.052411920000000 ] - [ 0.000000000000000, 1.762027820000000, 0.000000000000000 ] - [ -0.016926500000000, 0.000000000000000, 2.707870210000000 ]- # 27 (Cd) - [ 1.546380670000000, 0.000000000000000, 0.052411920000000 ] - [ 0.000000000000000, 1.762027820000000, 0.000000000000000 ] - [ 0.016926500000000, 0.000000000000000, 2.707870210000000 ]- # 28 (Cd) - [ 1.546380670000000, 0.000000000000000, -0.052411920000000 ] - [ 0.000000000000000, 1.762027820000000, 0.000000000000000 ] - [ -0.016926500000000, 0.000000000000000, 2.707870210000000 ]dielectric_constant: - [ 5.264568530000000, 0.000000000000000, 0.000000000000000 ] - 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