# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38054281-577f-4be3-8daf-d9f6a87cbd0c/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 TbCsS2 / P6_3/mmc (194) / materials id 972199](https://mdr.nims.go.jp/datasets/c5c8d667-5847-475d-9583-0bf08263740d) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.050734700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.025367350000000, 3.508039160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.840530890000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407707510000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.907707510000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592292490000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.092292490000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.246868796418586, 0.142529765830778, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.285059531661556, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.063129197306846 ] # c*unit_cell: lattice: - [ 4.050734700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.025367350000000, 3.508039160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.840530890000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407707510000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.907707510000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592292490000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.092292490000000 ] mass: 32.065000 reduced_to: 8supercell: lattice: - [ 16.202938799999998, 0.000000000000000, 0.000000000000000 ] # a - [ -8.101469399999999, 14.032156640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.840530890000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Cs # 33 coordinates: [ 0.083333332500000, 0.166666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.333333332500000, 0.166666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.583333332500000, 0.166666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.833333332500000, 0.166666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.083333332500000, 0.416666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.333333332500000, 0.416666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 39 coordinates: [ 0.583333332500000, 0.416666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 40 coordinates: [ 0.833333332500000, 0.416666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 41 coordinates: [ 0.083333332500000, 0.666666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 42 coordinates: [ 0.333333332500000, 0.666666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 43 coordinates: [ 0.583333332500000, 0.666666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 44 coordinates: [ 0.833333332500000, 0.666666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 45 coordinates: [ 0.083333332500000, 0.916666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 46 coordinates: [ 0.333333332500000, 0.916666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 47 coordinates: [ 0.583333332500000, 0.916666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 48 coordinates: [ 0.833333332500000, 0.916666667500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: S # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.407707510000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 81 coordinates: [ 0.166666667500000, 0.083333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.416666667500000, 0.083333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.666666667500000, 0.083333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.916666667500000, 0.083333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.166666667500000, 0.333333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.416666667500000, 0.333333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.666666667500000, 0.333333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.916666667500000, 0.333333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.166666667500000, 0.583333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 90 coordinates: [ 0.416666667500000, 0.583333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 91 coordinates: [ 0.666666667500000, 0.583333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 92 coordinates: [ 0.916666667500000, 0.583333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 93 coordinates: [ 0.166666667500000, 0.833333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 94 coordinates: [ 0.416666667500000, 0.833333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 95 coordinates: [ 0.666666667500000, 0.833333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 96 coordinates: [ 0.916666667500000, 0.833333332500000, 0.907707510000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.592292490000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.092292490000000 ] mass: 32.065000 reduced_to: 113born_effective_charge:- # 1 (Tb) - [ 4.477877480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.477877480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.126464090000000 ]- # 2 (Tb) - [ 4.477877480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.477877480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.126464090000000 ]- # 3 (Cs) - [ 1.069265490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.069265490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.240246910000000 ]- # 4 (Cs) - [ 1.069265490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.069265490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.240246910000000 ]- # 5 (S) - [ -2.773571480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.773571480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.183355500000000 ]- # 6 (S) - [ -2.773571480000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.773571480000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.183355500000000 ]- # 7 (S) - [ -2.773571480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.773571480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.183355500000000 ]- # 8 (S) - [ -2.773571480000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.773571480000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.183355500000000 ]dielectric_constant: - [ 5.675092900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.675092900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.025929410000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0816948200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0168985200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0045120300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0166804800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012391200000000, -0.0103940700000000, -0.0045284300000000 ] - [ -0.0012567500000000, 0.0104324800000000, 0.0045480200000000 ] - [ 0.0020960200000000, 0.0014104100000000, 0.0000136300000000 ] - 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