# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/273d069e-ab70-4580-9170-30ec708d8f98/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 571225](https://mdr.nims.go.jp/datasets/d252ffc6-df28-4f6e-b1fc-1a42d1d8267b) ## 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: - [ 4.221949020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110974510000000, 3.656315110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.940310810000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892834610000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464326810000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607162990000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.321396490000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750025890000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.178543390000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035695500000000 ] mass: 112.411000 - symbol: I # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571597660000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142985340000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.071264350000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785586930000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.214112590000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.356965990000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428772310000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642730490000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000135710000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928396830000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857279630000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499892460000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714459940000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285834090000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236857431310244, 0.136749701532153, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273499403064305, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.020859272355644 ] # c*unit_cell: lattice: - [ 4.221949020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110974510000000, 3.656315110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.940310810000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892834610000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464326810000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607162990000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.321396490000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750025890000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.178543390000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035695500000000 ] mass: 112.411000 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571597660000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142985340000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.071264350000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785586930000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.214112590000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.356965990000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428772310000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642730490000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000135710000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928396830000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857279630000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499892460000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714459940000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285834090000000 ] mass: 126.904470 reduced_to: 21supercell: lattice: - [ 8.443898040000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221949020000000, 7.312630220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.940310810000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892834610000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.892834610000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.892834610000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.892834610000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.464326810000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.464326810000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.464326810000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.464326810000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607162990000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.607162990000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.607162990000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.607162990000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.321396490000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.321396490000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.321396490000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.321396490000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750025890000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750025890000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750025890000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750025890000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.178543390000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.178543390000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.178543390000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.178543390000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.035695500000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.035695500000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.035695500000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.035695500000000 ] mass: 112.411000 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.571597660000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.571597660000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.571597660000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.571597660000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.142985340000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.142985340000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.142985340000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.142985340000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.071264350000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.071264350000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.071264350000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.071264350000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785586930000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.785586930000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.785586930000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.785586930000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.214112590000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.214112590000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.214112590000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.214112590000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.356965990000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.356965990000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.356965990000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.356965990000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428772310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.428772310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.428772310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.428772310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.642730490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.642730490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.642730490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.642730490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000135710000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000135710000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000135710000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000135710000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.928396830000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.928396830000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.928396830000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.928396830000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.857279630000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.857279630000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.857279630000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.857279630000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.499892460000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.499892460000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.499892460000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.499892460000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.714459940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.714459940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.714459940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.714459940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285834090000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.285834090000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.285834090000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.285834090000000 ] mass: 126.904470 reduced_to: 81born_effective_charge:- # 1 (Cd) - [ 3.003929530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.003929530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.674270820000000 ]- # 2 (Cd) - [ 3.021429010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021429010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681458180000000 ]- # 3 (Cd) - [ 3.029909530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.029909530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690790460000000 ]- # 4 (Cd) - [ 3.034388500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034388500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690099460000000 ]- # 5 (Cd) - [ 3.017040880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017040880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682160340000000 ]- # 6 (Cd) - [ 3.016917770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016917770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682753120000000 ]- # 7 (Cd) - [ 3.017085010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017085010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682239350000000 ]- # 8 (I) - [ -1.504647070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.504647070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.836790710000000 ]- # 9 (I) - [ -1.514139270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514139270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834607330000000 ]- # 10 (I) - [ -1.502188200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502188200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847692710000000 ]- # 11 (I) - [ -1.514971930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514971930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835479640000000 ]- # 12 (I) - [ -1.502153950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502153950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847633710000000 ]- # 13 (I) - [ -1.521803970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.521803970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847329660000000 ]- # 14 (I) - [ -1.531523920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.531523920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844909450000000 ]- # 15 (I) - [ -1.503945310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.503945310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837781320000000 ]- # 16 (I) - [ -1.514789580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514789580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834589450000000 ]- # 17 (I) - [ -1.511985000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.511985000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845882870000000 ]- # 18 (I) - [ -1.512105320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.512105320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844241450000000 ]- # 19 (I) - [ -1.501589850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501589850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845645070000000 ]- # 20 (I) - [ -1.501898590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501898590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846524390000000 ]- # 21 (I) - [ -1.502958230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502958230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834663980000000 ]dielectric_constant: - [ 6.032591960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.032591960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.841487280000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0336751200000000, -0.0000002900000000, 0.0004747700000000 ] - [ 0.0114386300000000, 0.0000009800000000, 0.0004570100000000 ] - 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