# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/975c5cc6-c9cb-41aa-8d1e-a3d824f3fcff/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 SiC / P6_3mc (186) / materials id 11714](https://mdr.nims.go.jp/datasets/f3036369-c695-4812-a063-e142175324c6) ## 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, 1 ]primitive_cell: lattice: - [ 3.079774490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.539887240000000, 2.667162950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.080677489999999 ] # c points: - symbol: C # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749794620000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249794620000000 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500444390000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000444390000000 ] mass: 12.010700 - symbol: Si # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937850840000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437850840000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687910150000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187910150000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.324699098342100, 0.187465110962382, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.374930223142159, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.099199681865827 ] # c*unit_cell: lattice: - [ 3.079774490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.539887240000000, 2.667162950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.080677489999999 ] # c points: - symbol: C # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249794620000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937850840000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437850840000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 8supercell: lattice: - [ 12.319097960000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.159548960000000, 10.668651799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.080677489999999 ] # c points: - symbol: C # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 14 coordinates: [ 0.416666667500000, 0.833333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 15 coordinates: [ 0.666666667500000, 0.833333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 16 coordinates: [ 0.916666667500000, 0.833333332500000, 0.749794620000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.249794620000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500444390000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000444390000000 ] mass: 12.010700 reduced_to: 49 - symbol: Si # 65 coordinates: [ 0.166666667500000, 0.083333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.416666667500000, 0.083333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.666666667500000, 0.083333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.916666667500000, 0.083333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.166666667500000, 0.333333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 70 coordinates: [ 0.416666667500000, 0.333333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 71 coordinates: [ 0.666666667500000, 0.333333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 72 coordinates: [ 0.916666667500000, 0.333333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 73 coordinates: [ 0.166666667500000, 0.583333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 74 coordinates: [ 0.416666667500000, 0.583333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 75 coordinates: [ 0.666666667500000, 0.583333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 76 coordinates: [ 0.916666667500000, 0.583333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 77 coordinates: [ 0.166666667500000, 0.833333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 78 coordinates: [ 0.416666667500000, 0.833333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 79 coordinates: [ 0.666666667500000, 0.833333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 80 coordinates: [ 0.916666667500000, 0.833333332500000, 0.937850840000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.437850840000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.250000000000000, 0.000000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.750000000000000, 0.000000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.250000000000000, 0.250000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.500000000000000, 0.250000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.750000000000000, 0.250000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 106 coordinates: [ 0.250000000000000, 0.500000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 109 coordinates: [ 0.000000000000000, 0.750000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 110 coordinates: [ 0.250000000000000, 0.750000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 111 coordinates: [ 0.500000000000000, 0.750000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.687910150000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 114 coordinates: [ 0.250000000000000, 0.000000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 116 coordinates: [ 0.750000000000000, 0.000000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 118 coordinates: [ 0.250000000000000, 0.250000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 119 coordinates: [ 0.500000000000000, 0.250000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 120 coordinates: [ 0.750000000000000, 0.250000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 122 coordinates: [ 0.250000000000000, 0.500000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 123 coordinates: [ 0.500000000000000, 0.500000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 125 coordinates: [ 0.000000000000000, 0.750000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 126 coordinates: [ 0.250000000000000, 0.750000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 127 coordinates: [ 0.500000000000000, 0.750000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.187910150000000 ] mass: 28.085500 reduced_to: 113born_effective_charge:- # 1 (C) - [ -2.719567670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.719567670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.742810180000000 ]- # 2 (C) - [ -2.719567670000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.719567670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.742810180000000 ]- # 3 (C) - [ -2.674285330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.674285330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.819619210000000 ]- # 4 (C) - [ -2.674285330000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.674285330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.819619210000000 ]- # 5 (Si) - [ 2.691499910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.691499910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.641781550000000 ]- # 6 (Si) - [ 2.691499910000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.691499910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.641781550000000 ]- # 7 (Si) - [ 2.702353090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.702353090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.920647830000000 ]- # 8 (Si) - [ 2.702353090000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.702353090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.920647830000000 ]dielectric_constant: - [ 7.329487760000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 7.329487770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.447966150000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2447135400000000, 0.0028935500000000, 0.0035136100000000 ] - [ 0.0170211300000000, -0.0040961900000000, -0.0016274200000000 ] - [ 0.0066373500000000, 0.0000008400000000, 0.0015250200000000 ] - [ 0.0167576900000000, 0.0040882100000000, 0.0046753600000000 ] - [ 0.0008418700000000, -0.0133463700000000, 0.0035350600000000 ] - [ 0.0008269400000000, 0.0133756000000000, -0.0004557600000000 ] - [ 0.0010587500000000, 0.0009815700000000, 0.0014529500000000 ] - 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