# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4eb9769f-b50b-4f83-9bdd-647e84e06c48/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 CdI2 / P3m1 (156) / materials id 571519](https://mdr.nims.go.jp/datasets/29f57c5c-e346-4338-bab7-63b9895746b5) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221658350000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110829170000000, 3.656063380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.973717579999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.035744190000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607130080000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.892899550000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749996020000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.178551720000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464279120000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.321414020000000 ] mass: 112.411000 - symbol: I # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.143007750000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214083360000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.356949930000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071277280000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.928442050000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428738640000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642666770000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000195940000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499814190000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785533280000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571592080000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.714454150000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857357780000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285872130000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236873739439384, 0.136759116800549, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273518234248992, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.020844746883175 ] # c*unit_cell: lattice: - [ 4.221658350000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110829170000000, 3.656063380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.973717579999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.035744190000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607130080000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.892899550000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749996020000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.178551720000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464279120000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.321414020000000 ] mass: 112.411000 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.143007750000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214083360000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.356949930000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071277280000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.928442050000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428738640000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642666770000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000195940000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499814190000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785533280000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571592080000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.714454150000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857357780000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285872130000000 ] mass: 126.904470 reduced_to: 21supercell: lattice: - [ 8.443316700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221658340000000, 7.312126760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.973717579999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.035744190000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.035744190000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.035744190000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.035744190000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.607130080000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.607130080000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.607130080000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.607130080000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.892899550000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.892899550000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.892899550000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.892899550000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.749996020000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.749996020000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.749996020000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.749996020000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.178551720000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.178551720000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.178551720000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.178551720000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.464279120000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.464279120000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.464279120000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.464279120000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.321414020000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.321414020000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.321414020000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.321414020000000 ] mass: 112.411000 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.143007750000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.143007750000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.143007750000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.143007750000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214083360000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.214083360000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.214083360000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.214083360000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.356949930000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.356949930000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.356949930000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.356949930000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.071277280000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.071277280000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.071277280000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.071277280000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.928442050000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.928442050000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.928442050000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.928442050000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.428738640000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.428738640000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.428738640000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.428738640000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642666770000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.642666770000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.642666770000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.642666770000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000195940000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000195940000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000195940000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000195940000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499814190000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.499814190000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.499814190000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.499814190000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785533280000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.785533280000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.785533280000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.785533280000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.571592080000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.571592080000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.571592080000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.571592080000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.714454150000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.714454150000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.714454150000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.714454150000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.857357780000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.857357780000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.857357780000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.857357780000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.285872130000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.285872130000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.285872130000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.285872130000000 ] mass: 126.904470 reduced_to: 81born_effective_charge:- # 1 (Cd) - [ 3.017381530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017381530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682872710000000 ]- # 2 (Cd) - [ 3.039052450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039052450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690056610000000 ]- # 3 (Cd) - [ 3.034495580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034495580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690677300000000 ]- # 4 (Cd) - [ 3.038980790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.038980790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690220390000000 ]- # 5 (Cd) - [ 3.021767380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021767380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681519800000000 ]- # 6 (Cd) - [ 3.039040690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039040690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690289600000000 ]- # 7 (Cd) - [ 3.039097810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039097810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.689760540000000 ]- # 8 (I) - [ -1.500820960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.500820960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845177150000000 ]- # 9 (I) - [ -1.530819330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.530819330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844391420000000 ]- # 10 (I) - [ -1.519778870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519778870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844502640000000 ]- # 11 (I) - [ -1.513889750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.513889750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835014910000000 ]- # 12 (I) - [ -1.502466630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502466630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835270840000000 ]- # 13 (I) - [ -1.520024990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520024990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845651450000000 ]- # 14 (I) - [ -1.519909750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519909750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844183130000000 ]- # 15 (I) - [ -1.501343120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501343120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847383390000000 ]- # 16 (I) - [ -1.519948230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519948230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844406790000000 ]- # 17 (I) - [ -1.519666060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519666060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844776280000000 ]- # 18 (I) - [ -1.520010830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520010830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845544090000000 ]- # 19 (I) - [ -1.520151090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520151090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845838510000000 ]- # 20 (I) - [ -1.520800480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520800480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847723980000000 ]- # 21 (I) - [ -1.520186170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520186170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845532380000000 ]dielectric_constant: - [ 6.051622770000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 6.051622770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.840366370000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0337244000000000, 0.0000002600000000, -0.0005525400000000 ] - [ 0.0114432000000000, 0.0000008900000000, -0.0005490000000000 ] - 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