# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/62c8682e-d9b6-4f2f-a24d-3c1b80e0fb15/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 Rb3Sb2Au3 / R-3m (166) / materials id 9274](https://mdr.nims.go.jp/datasets/b3e70cfc-640b-466b-8079-84e6c0bc15d0) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.197685840000003, 1.846184783333331, 7.269553416666659 ] # a - [ -3.197685839999997, 1.846184783333331, 7.269553416666659 ] # b - [ 0.000000000000003, -3.692369566666668, 7.269553416666659 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.081184730000000, 0.081184730000000, 0.081184730000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.918815280000000, 0.918815270000001, 0.918815280000000 ] mass: 85.467800 - symbol: Sb # 4 coordinates: [ 0.754269940000000, 0.754269930000000, 0.754269940000000 ] mass: 121.760000 - symbol: Sb # 5 coordinates: [ 0.245730060000000, 0.245730060000001, 0.245730060000000 ] mass: 121.760000 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.499999990000001, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.499999990000001, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.999999990000001, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.156363077868838, 0.090276264960729, 0.045853343971462 ] # a* - [ -0.156363077868838, 0.090276264960729, 0.045853343971462 ] # b* - [ -0.000000000000000, -0.180552529921459, 0.045853343971462 ] # c*unit_cell: lattice: - [ 6.395371680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.197685840000000, 5.538554350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.808660249999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.081184730000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.252148610000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.414518060000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.585481940000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.747851390000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.918815270000000 ] mass: 85.467800 reduced_to: 3 - symbol: Sb # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.087603270000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.245730060000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.420936610000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.579063390000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.754269940000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.912396730000000 ] mass: 121.760000 reduced_to: 11 - symbol: Au # 16 coordinates: [ 0.166666670000000, 0.333333330000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 16 - symbol: Au # 17 coordinates: [ 0.666666670000000, 0.833333330000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.166666670000000, 0.833333330000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 18 - symbol: Au # 19 coordinates: [ 0.833333330000000, 0.666666670000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 16 - symbol: Au # 20 coordinates: [ 0.333333330000000, 0.166666670000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 21 coordinates: [ 0.833333330000000, 0.166666670000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 18 - symbol: Au # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 16 - symbol: Au # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 18supercell: lattice: - [ 12.790743360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.395371680000000, 11.077108700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.808660249999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.081184730000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.081184730000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.081184730000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.081184730000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.252148610000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.252148610000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.252148610000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.252148610000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.414518060000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.414518060000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.414518060000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.414518060000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.585481940000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.585481940000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.585481940000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.585481940000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.747851390000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.747851390000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.747851390000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.747851390000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.918815270000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.918815270000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.918815270000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.918815270000000 ] mass: 85.467800 reduced_to: 9 - symbol: Sb # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.087603270000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.087603270000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.087603270000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.087603270000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.245730060000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.245730060000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.245730060000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.245730060000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.420936610000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.420936610000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.420936610000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.420936610000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.579063390000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.579063390000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.579063390000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.579063390000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.754269940000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.754269940000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.754269940000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.754269940000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.912396730000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.912396730000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.912396730000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.912396730000000 ] mass: 121.760000 reduced_to: 41 - symbol: Au # 61 coordinates: [ 0.083333335000000, 0.166666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 62 coordinates: [ 0.583333335000000, 0.166666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 63 coordinates: [ 0.083333335000000, 0.666666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 64 coordinates: [ 0.583333335000000, 0.666666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 65 coordinates: [ 0.333333335000000, 0.416666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 66 coordinates: [ 0.833333335000000, 0.416666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 67 coordinates: [ 0.333333335000000, 0.916666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 68 coordinates: [ 0.833333335000000, 0.916666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 69 coordinates: [ 0.083333335000000, 0.416666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 70 coordinates: [ 0.583333335000000, 0.416666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 71 coordinates: [ 0.083333335000000, 0.916666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 72 coordinates: [ 0.583333335000000, 0.916666665000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 73 coordinates: [ 0.416666665000000, 0.333333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 74 coordinates: [ 0.916666665000000, 0.333333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 75 coordinates: [ 0.416666665000000, 0.833333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 76 coordinates: [ 0.916666665000000, 0.833333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 77 coordinates: [ 0.166666665000000, 0.083333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 78 coordinates: [ 0.666666665000000, 0.083333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 79 coordinates: [ 0.166666665000000, 0.583333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 80 coordinates: [ 0.666666665000000, 0.583333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 81 coordinates: [ 0.416666665000000, 0.083333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 82 coordinates: [ 0.916666665000000, 0.083333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 83 coordinates: [ 0.416666665000000, 0.583333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 84 coordinates: [ 0.916666665000000, 0.583333335000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69born_effective_charge:- # 1 (Rb) - [ 1.325183160000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.325183160000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.788566820000000 ]- # 2 (Rb) - [ 1.217988270000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.217988270000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.098048930000000 ]- # 3 (Rb) - [ 1.217988270000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.217988270000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.098048930000000 ]- # 4 (Sb) - [ -1.816910530000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.816910530000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.523539350000000 ]- # 5 (Sb) - [ -1.816910530000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.816910530000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.523539350000000 ]- # 6 (Au) - [ -0.819492270000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.734599840000000, 2.101322300000000 ] - [ -0.000000000000000, 0.412204040000000, 0.354138010000000 ]- # 7 (Au) - [ 0.346076812499999, 0.672941624570380, -1.819798496123841 ] - [ 0.672941622510581, -0.430969242499999, -1.050661150000000 ] - [ -0.356979169636241, -0.206102020000001, 0.354138010000000 ]- # 8 (Au) - [ 0.346076812500001, -0.672941624570378, 1.819798496123841 ] - [ -0.672941622510583, -0.430969242500000, -1.050661150000000 ] - [ 0.356979169636241, -0.206102020000000, 0.354138009999999 ]dielectric_constant: - [ 10.696025280000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.696025280000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.997927160000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0089154500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002613100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000108600000000, -0.0001571700000000, 0.0001113000000000 ] - [ -0.0000108600000000, 0.0001571700000000, -0.0001113000000000 ] - [ -0.0005269500000000, 0.0000037800000000, -0.0000010200000000 ] - [ 0.0001704900000000, -0.0000003900000000, -0.0000029400000000 ] - [ 0.0014425000000000, -0.0011340700000000, 0.0011265900000000 ] - [ 0.0014524600000000, 0.0011454700000000, -0.0011440200000000 ] - [ 0.0014524600000000, -0.0011454700000000, 0.0011440200000000 ] - [ 0.0014425000000000, 0.0011340700000000, -0.0011265900000000 ] - [ -0.0005269500000000, -0.0000037800000000, 0.0000010200000000 ] - [ 0.0001704900000000, 0.0000003900000000, 0.0000029400000000 ] - [ 0.0001045400000000, 0.0000000300000000, -0.0000001600000000 ] - [ -0.0001033400000000, -0.0000000200000000, -0.0000000100000000 ] - [ 0.0000106700000000, 0.0000541800000000, -0.0000925000000000 ] - [ 0.0000106300000000, -0.0000542400000000, 0.0000924700000000 ] - [ -0.0000120200000000, -0.0001072800000000, 0.0001121000000000 ] - [ -0.0000117500000000, 0.0001074200000000, -0.0001176800000000 ] - 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