# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3e422c0-a158-4161-b460-9f128bca08e6/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 Cd(InSe2)2 / P-42m (111) / materials id 568032](https://mdr.nims.go.jp/datasets/5b6243b1-6365-4a8e-86c8-b4019dcb2371) ## 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: "P-42m" number: 111 Hall_symbol: "P -4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.774625800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.774625800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.907928660000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: In # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: Se # 4 coordinates: [ 0.722536180000000, 0.722536180000000, 0.771521520000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.722536180000000, 0.277463820000000, 0.228478480000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.277463820000000, 0.277463820000000, 0.771521520000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.277463820000000, 0.722536180000000, 0.228478480000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.173171394066781, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.173171394066781, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169264061492577 ] # c*unit_cell: lattice: - [ 5.774625800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.774625800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.907928660000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.722536180000000, 0.722536180000000, 0.771521520000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.722536180000000, 0.277463820000000, 0.228478480000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.277463820000000, 0.277463820000000, 0.771521520000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.277463820000000, 0.722536180000000, 0.228478480000000 ] mass: 78.960000 reduced_to: 7supercell: lattice: - [ 17.323877400000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.323877400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.815857319999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.750000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.750000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: Se # 55 coordinates: [ 0.240845393333333, 0.240845393333333, 0.385760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.574178726666667, 0.240845393333333, 0.385760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.907512060000000, 0.240845393333333, 0.385760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.240845393333333, 0.574178726666667, 0.385760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.574178726666667, 0.574178726666667, 0.385760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.907512060000000, 0.574178726666667, 0.385760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.240845393333333, 0.907512060000000, 0.385760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 62 coordinates: [ 0.574178726666667, 0.907512060000000, 0.385760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 63 coordinates: [ 0.907512060000000, 0.907512060000000, 0.385760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 64 coordinates: [ 0.240845393333333, 0.240845393333333, 0.885760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 65 coordinates: [ 0.574178726666667, 0.240845393333333, 0.885760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 66 coordinates: [ 0.907512060000000, 0.240845393333333, 0.885760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 67 coordinates: [ 0.240845393333333, 0.574178726666667, 0.885760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 68 coordinates: [ 0.574178726666667, 0.574178726666667, 0.885760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 69 coordinates: [ 0.907512060000000, 0.574178726666667, 0.885760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 70 coordinates: [ 0.240845393333333, 0.907512060000000, 0.885760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 71 coordinates: [ 0.574178726666667, 0.907512060000000, 0.885760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 72 coordinates: [ 0.907512060000000, 0.907512060000000, 0.885760760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 73 coordinates: [ 0.240845393333333, 0.092487940000000, 0.114239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.574178726666667, 0.092487940000000, 0.114239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.907512060000000, 0.092487940000000, 0.114239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.240845393333333, 0.425821273333333, 0.114239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.574178726666667, 0.425821273333333, 0.114239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.907512060000000, 0.425821273333333, 0.114239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.240845393333333, 0.759154606666667, 0.114239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.574178726666667, 0.759154606666667, 0.114239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.907512060000000, 0.759154606666667, 0.114239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 82 coordinates: [ 0.240845393333333, 0.092487940000000, 0.614239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 83 coordinates: [ 0.574178726666667, 0.092487940000000, 0.614239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 84 coordinates: [ 0.907512060000000, 0.092487940000000, 0.614239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 85 coordinates: [ 0.240845393333333, 0.425821273333333, 0.614239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 86 coordinates: [ 0.574178726666667, 0.425821273333333, 0.614239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 87 coordinates: [ 0.907512060000000, 0.425821273333333, 0.614239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 88 coordinates: [ 0.240845393333333, 0.759154606666667, 0.614239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 89 coordinates: [ 0.574178726666667, 0.759154606666667, 0.614239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 90 coordinates: [ 0.907512060000000, 0.759154606666667, 0.614239240000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 91 coordinates: [ 0.092487940000000, 0.092487940000000, 0.385760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.425821273333333, 0.092487940000000, 0.385760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.759154606666667, 0.092487940000000, 0.385760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.092487940000000, 0.425821273333333, 0.385760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.425821273333333, 0.425821273333333, 0.385760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.759154606666667, 0.425821273333333, 0.385760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.092487940000000, 0.759154606666667, 0.385760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 98 coordinates: [ 0.425821273333333, 0.759154606666667, 0.385760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 99 coordinates: [ 0.759154606666667, 0.759154606666667, 0.385760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 100 coordinates: [ 0.092487940000000, 0.092487940000000, 0.885760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 101 coordinates: [ 0.425821273333333, 0.092487940000000, 0.885760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 102 coordinates: [ 0.759154606666667, 0.092487940000000, 0.885760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 103 coordinates: [ 0.092487940000000, 0.425821273333333, 0.885760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 104 coordinates: [ 0.425821273333333, 0.425821273333333, 0.885760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 105 coordinates: [ 0.759154606666667, 0.425821273333333, 0.885760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 106 coordinates: [ 0.092487940000000, 0.759154606666667, 0.885760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 107 coordinates: [ 0.425821273333333, 0.759154606666667, 0.885760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 108 coordinates: [ 0.759154606666667, 0.759154606666667, 0.885760760000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 109 coordinates: [ 0.092487940000000, 0.240845393333333, 0.114239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.425821273333333, 0.240845393333333, 0.114239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.759154606666667, 0.240845393333333, 0.114239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.092487940000000, 0.574178726666667, 0.114239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.425821273333333, 0.574178726666667, 0.114239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.759154606666667, 0.574178726666667, 0.114239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.092487940000000, 0.907512060000000, 0.114239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 116 coordinates: [ 0.425821273333333, 0.907512060000000, 0.114239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 117 coordinates: [ 0.759154606666667, 0.907512060000000, 0.114239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 118 coordinates: [ 0.092487940000000, 0.240845393333333, 0.614239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 119 coordinates: [ 0.425821273333333, 0.240845393333333, 0.614239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 120 coordinates: [ 0.759154606666667, 0.240845393333333, 0.614239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 121 coordinates: [ 0.092487940000000, 0.574178726666667, 0.614239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 122 coordinates: [ 0.425821273333333, 0.574178726666667, 0.614239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 123 coordinates: [ 0.759154606666667, 0.574178726666667, 0.614239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 124 coordinates: [ 0.092487940000000, 0.907512060000000, 0.614239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 125 coordinates: [ 0.425821273333333, 0.907512060000000, 0.614239240000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 126 coordinates: [ 0.759154606666667, 0.907512060000000, 0.614239240000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (Cd) - [ 2.404787940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.404787940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.727240460000000 ]- # 2 (In) - [ 3.088078320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.049690220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.669931400000000 ]- # 3 (In) - [ 3.049690220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.088078320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.669931400000000 ]- # 4 (Se) - [ -2.135639120000000, 0.818650750000000, -0.511413870000000 ] - [ 0.818650750000000, -2.135639120000000, -0.511413870000000 ] - [ -0.382607720000000, -0.382607720000000, -2.016775810000000 ]- # 5 (Se) - [ -2.135639120000000, -0.818650750000000, 0.511413870000000 ] - [ -0.818650750000000, -2.135639120000000, -0.511413870000000 ] - [ 0.382607720000000, -0.382607720000000, -2.016775810000000 ]- # 6 (Se) - [ -2.135639120000000, 0.818650750000000, 0.511413870000000 ] - [ 0.818650750000000, -2.135639120000000, 0.511413870000000 ] - [ 0.382607720000000, 0.382607720000000, -2.016775810000000 ]- # 7 (Se) - [ -2.135639120000000, -0.818650750000000, -0.511413870000000 ] - [ -0.818650750000000, -2.135639120000000, 0.511413870000000 ] - [ -0.382607720000000, 0.382607720000000, -2.016775810000000 ]dielectric_constant: - [ 12.650641630000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.650641630000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.897157180000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0628913100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005482200000000, 0.0000000000000000, 0.0000000000000000 ] - 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