# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c3269117-5f19-4be7-9bc3-02b295753c9d/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 ZnSe / P6_3mc (186) / materials id 380](https://mdr.nims.go.jp/datasets/1cdbad68-55f9-4fa7-9fbc-9f0fc80c5636) ## 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_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.977100800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.988550400000000, 3.444270330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.533373590000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999490760000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499490760000000 ] mass: 65.380000 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625509240000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125509240000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.251439440509026, 0.145168628503094, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.290337257006189, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153060281372950 ] # c*unit_cell: lattice: - [ 3.977100800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.988550400000000, 3.444270330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.533373590000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999490760000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499490760000000 ] mass: 65.380000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625509240000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125509240000000 ] mass: 78.960000 reduced_to: 4supercell: lattice: - [ 15.908403200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.954201600000000, 13.777081320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.066747180000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.499745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.999745380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.249745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.749745380000000 ] mass: 65.380000 reduced_to: 33 - symbol: Se # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.312754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.812754620000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.062754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.562754620000000 ] mass: 78.960000 reduced_to: 97born_effective_charge:- # 1 (Zn) - [ 2.039447820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.039447820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.151561980000000 ]- # 2 (Zn) - [ 2.039447820000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.039447820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.151561980000000 ]- # 3 (Se) - [ -2.039447820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.039447810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.151561980000000 ]- # 4 (Se) - [ -2.039447812500000, 0.000000004330127, 0.000000000000000 ] - [ 0.000000004330127, -2.039447817500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.151561980000000 ]dielectric_constant: - [ 8.771446550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.771446550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.663436850000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0643322800000000, 0.0008509700000000, -0.0146584900000000 ] - [ 0.0042830600000000, 0.0019775800000000, -0.0153862500000000 ] - [ 0.0010743600000000, 0.0000054300000000, -0.0140437500000000 ] - [ 0.0042596600000000, -0.0020063000000000, -0.0126755000000000 ] - [ -0.0011112600000000, -0.0011117900000000, -0.0149405700000000 ] - [ -0.0011132400000000, 0.0011271800000000, -0.0131475500000000 ] - [ 0.0006223100000000, 0.0002056800000000, -0.0142252000000000 ] - [ 0.0006205500000000, -0.0002015700000000, -0.0138594100000000 ] - [ -0.0004324200000000, -0.0008662700000000, -0.0144337300000000 ] - [ 0.0002697300000000, 0.0000014400000000, -0.0140413500000000 ] - [ -0.0004325100000000, 0.0008670800000000, -0.0136456400000000 ] - [ 0.0002687600000000, 0.0000007400000000, -0.0140422100000000 ] - [ -0.0011080800000000, -0.0051022800000000, -0.0162965900000000 ] - [ 0.0006212800000000, -0.0002008000000000, -0.0142265400000000 ] - [ 0.0006223800000000, 0.0002055700000000, -0.0138551200000000 ] - [ -0.0011180600000000, 0.0051040300000000, -0.0117921600000000 ] - 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