# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8978f250-fd5c-4293-88fe-a456d65536a6/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 MgTe / P6_3mc (186) / materials id 1039](https://mdr.nims.go.jp/datasets/170557cb-c0bc-4f35-935c-2b6b80e55a03) ## 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: - [ 4.565949010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.282974500000000, 3.954227840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.407661790000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.003577080000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.503577080000000 ] mass: 24.305000 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.626422920000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.126422920000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.219012520247133, 0.126446937085178, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.252893874724224, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134995364036457 ] # c*unit_cell: lattice: - [ 4.565949010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.282974500000000, 3.954227840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.407661790000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.003577080000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.503577080000000 ] mass: 24.305000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.626422920000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.126422920000000 ] mass: 127.600000 reduced_to: 4supercell: lattice: - [ 18.263796039999999, 0.000000000000000, 0.000000000000000 ] # a - [ -9.131898000000000, 15.816911360000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.815323579999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.001788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.501788540000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.251788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.751788540000000 ] mass: 24.305000 reduced_to: 33 - symbol: Te # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.313211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.813211460000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.063211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.563211460000000 ] mass: 127.600000 reduced_to: 97born_effective_charge:- # 1 (Mg) - [ 1.944262240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.944262240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.995669500000000 ]- # 2 (Mg) - [ 1.944262240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.944262240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.995669500000000 ]- # 3 (Te) - [ -1.944262240000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.944262240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.995669500000000 ]- # 4 (Te) - [ -1.944262240000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.944262240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.995669500000000 ]dielectric_constant: - [ 5.936475750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.936475740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.887208960000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0483269800000000, 0.0004729900000000, -0.0011599100000000 ] - [ 0.0030957100000000, 0.0013308300000000, -0.0016441800000000 ] - [ 0.0007072500000000, -0.0000031800000000, -0.0007751400000000 ] - [ 0.0030785900000000, -0.0013428500000000, 0.0000979400000000 ] - [ -0.0007236400000000, -0.0008634500000000, -0.0013408200000000 ] - [ -0.0007312300000000, 0.0008667500000000, -0.0002141800000000 ] - [ 0.0004694700000000, 0.0001595300000000, -0.0009042100000000 ] - [ 0.0004674700000000, -0.0001592600000000, -0.0006517200000000 ] - [ -0.0002458000000000, -0.0005507800000000, -0.0010003500000000 ] - [ 0.0001923700000000, -0.0000007000000000, -0.0007772000000000 ] - [ -0.0002483400000000, 0.0005507000000000, -0.0005543600000000 ] - [ 0.0001924100000000, -0.0000015700000000, -0.0007779200000000 ] - [ -0.0007236400000000, -0.0035413600000000, -0.0022130400000000 ] - [ 0.0004683000000000, -0.0001594400000000, -0.0008972500000000 ] - [ 0.0004688100000000, 0.0001594600000000, -0.0006568000000000 ] - [ -0.0007314300000000, 0.0035362400000000, 0.0006558200000000 ] - [ 0.0000729200000000, -0.0000001500000000, -0.0007769100000000 ] - [ -0.0001639500000000, -0.0001096300000000, -0.0003890300000000 ] - [ 0.0002418600000000, -0.0000002300000000, -0.0007774600000000 ] - [ -0.0001630300000000, 0.0001088400000000, -0.0011657900000000 ] - [ -0.0000836900000000, -0.0000638900000000, -0.0007351200000000 ] - [ -0.0000847400000000, 0.0000628500000000, -0.0008200300000000 ] - [ 0.0001102600000000, 0.0000665200000000, -0.0007246800000000 ] - [ 0.0001106000000000, -0.0000674800000000, -0.0008298800000000 ] - [ 0.0000106900000000, -0.0001341200000000, -0.0007139900000000 ] - [ -0.0000056400000000, -0.0000004500000000, -0.0007774900000000 ] - [ 0.0000102700000000, 0.0001332300000000, -0.0008408100000000 ] - [ -0.0000056000000000, -0.0000002900000000, -0.0007771200000000 ] - [ -0.0000842100000000, 0.0001552100000000, -0.0003458800000000 ] - [ 0.0001105100000000, -0.0000673900000000, -0.0006989900000000 ] - [ 0.0001102900000000, 0.0000664100000000, -0.0008559400000000 ] - [ -0.0000841700000000, -0.0001548100000000, -0.0012076500000000 ] - [ -0.0006863200000000, 0.0004970800000000, 0.0029965800000000 ] - [ 0.0004185500000000, -0.0000234400000000, -0.0005575200000000 ] - [ 0.0004190100000000, 0.0000261000000000, -0.0009984900000000 ] - [ -0.0006911100000000, -0.0004940000000000, -0.0045459800000000 ] - [ 0.0001694800000000, 0.0000023900000000, -0.0007810700000000 ] - [ -0.0000448700000000, 0.0004011300000000, -0.0005206400000000 ] - [ 0.0001207200000000, 0.0000013800000000, -0.0007771000000000 ] - [ -0.0000439500000000, -0.0003979900000000, -0.0010314400000000 ] - [ 0.0001062500000000, -0.0000663900000000, -0.0006760200000000 ] - [ 0.0001057300000000, 0.0000687100000000, -0.0008792600000000 ] - [ -0.0001096100000000, 0.0001342300000000, -0.0007698600000000 ] - [ -0.0001090500000000, -0.0001314000000000, -0.0007845900000000 ] - [ 0.0002257400000000, -0.0002232700000000, -0.0004558600000000 ] - [ 0.0002859600000000, 0.0000012800000000, -0.0007773600000000 ] - [ 0.0002250900000000, 0.0002262700000000, -0.0010999200000000 ] - [ -0.0007366400000000, 0.0000013500000000, -0.0007764700000000 ] - [ -0.0006922900000000, 0.0004967500000000, -0.0018052400000000 ] - [ 0.0004198700000000, -0.0001125200000000, -0.0007886400000000 ] - [ 0.0004177500000000, 0.0001137800000000, -0.0007664200000000 ] - [ -0.0006852200000000, -0.0004941000000000, 0.0002471600000000 ] - [ 0.0001695300000000, -0.0000020700000000, -0.0007767000000000 ] - [ -0.0000449400000000, 0.0004021100000000, -0.0008446500000000 ] - [ 0.0001207100000000, 0.0000013000000000, -0.0007774600000000 ] - [ -0.0000439600000000, -0.0003971300000000, -0.0007111900000000 ] - [ 0.0001059400000000, -0.0001543700000000, -0.0007816200000000 ] - [ 0.0001060000000000, 0.0001573600000000, -0.0007731400000000 ] - [ -0.0001095500000000, 0.0001344800000000, -0.0007974900000000 ] - [ -0.0001090200000000, -0.0001311400000000, -0.0007573100000000 ] - [ 0.0002254700000000, -0.0001350800000000, -0.0007923800000000 ] - [ 0.0002859100000000, 0.0000013200000000, -0.0007774700000000 ] - [ 0.0002251400000000, 0.0001376500000000, -0.0007619400000000 ] - [ -0.0007364400000000, 0.0000016100000000, -0.0007775000000000 ] - [ 0.0009147000000000, 0.0000019800000000, 0.0007767900000000 ] - [ -0.0003473500000000, -0.0003048600000000, -0.0000220800000000 ] - [ -0.0003275000000000, 0.0000034100000000, 0.0007776900000000 ] - [ -0.0003468800000000, 0.0003120600000000, 0.0015764700000000 ] - [ 0.0001434300000000, 0.0001085900000000, 0.0006527100000000 ] - [ 0.0001454700000000, -0.0001018300000000, 0.0009033600000000 ] - [ -0.0001089100000000, -0.0001269600000000, 0.0007129100000000 ] - [ -0.0001089500000000, 0.0001333700000000, 0.0008413600000000 ] - [ -0.0000194500000000, 0.0001813200000000, 0.0007020300000000 ] - [ -0.0000912700000000, 0.0000034400000000, 0.0007775900000000 ] - [ -0.0000189700000000, -0.0001745800000000, 0.0008531400000000 ] - [ 0.0001165000000000, 0.0000033700000000, 0.0007773800000000 ] - [ 0.0002563000000000, 0.0005311000000000, -0.0001485000000000 ] - [ -0.0002288900000000, 0.0000827300000000, 0.0006835800000000 ] - [ -0.0002287700000000, -0.0000761600000000, 0.0008718000000000 ] - [ 0.0002575000000000, -0.0005236000000000, 0.0017006200000000 ] - [ 0.0024040500000000, 0.0000033000000000, 0.0008426100000000 ] - [ -0.0003519200000000, -0.0001835100000000, 0.0014603700000000 ] - [ -0.0003320000000000, 0.0000034600000000, 0.0007771900000000 ] - [ -0.0003485500000000, 0.0001907000000000, 0.0000978000000000 ] - [ 0.0001353100000000, 0.0001991400000000, 0.0007518300000000 ] - [ 0.0001370300000000, -0.0001930000000000, 0.0008032700000000 ] - [ -0.0001248600000000, -0.0001184800000000, 0.0008275900000000 ] - [ -0.0001247600000000, 0.0001246000000000, 0.0007278600000000 ] - [ -0.0000071200000000, 0.0001909700000000, 0.0008601400000000 ] - [ -0.0000771400000000, 0.0000033300000000, 0.0007774100000000 ] - [ -0.0000067300000000, -0.0001844500000000, 0.0006945500000000 ] - [ 0.0000857000000000, 0.0000033500000000, 0.0007776900000000 ] - [ 0.0002251900000000, 0.0004204400000000, 0.0014341900000000 ] - [ -0.0002203600000000, 0.0000861300000000, 0.0008511300000000 ] - [ -0.0002201200000000, -0.0000791100000000, 0.0007035400000000 ] - [ 0.0002244800000000, -0.0004130000000000, 0.0001231300000000 ] - [ 0.0213310400000000, -0.0110329500000000, 0.0084655400000000 ] - [ -0.0010216700000000, -0.0000634300000000, 0.0008051000000000 ] - [ -0.0010245200000000, 0.0000609100000000, 0.0007486400000000 ] - [ 0.0206944700000000, 0.0105633300000000, -0.0065900100000000 ] - [ 0.0023124700000000, -0.0000663700000000, 0.0007600000000000 ] - [ -0.0003421700000000, -0.0007878800000000, 0.0007293800000000 ] - [ -0.0002800300000000, -0.0000019300000000, 0.0007774700000000 ] - [ -0.0003390300000000, 0.0007801300000000, 0.0008247000000000 ] - [ 0.0001150400000000, -0.0000195400000000, 0.0008298700000000 ] - [ 0.0001166600000000, 0.0000159100000000, 0.0007249200000000 ] - [ 0.0000411400000000, -0.0001877500000000, 0.0007871400000000 ] - [ 0.0000409000000000, 0.0001829900000000, 0.0007678500000000 ] - [ -0.0004154700000000, 0.0010231500000000, 0.0008579900000000 ] - [ -0.0003622000000000, -0.0000022200000000, 0.0007774500000000 ] - [ -0.0004148700000000, -0.0010294800000000, 0.0006966100000000 ] - [ 0.0010173400000000, 0.0000007200000000, 0.0007780900000000 ] - [ 0.0003323200000000, -0.0001986700000000, 0.0005301100000000 ] - [ -0.0001899000000000, 0.0000520500000000, 0.0007678500000000 ] - [ -0.0001897800000000, -0.0000561400000000, 0.0007877300000000 ] - [ 0.0003302900000000, 0.0001932800000000, 0.0010238000000000 ] - [ -0.0000081300000000, -0.0000011100000000, 0.0007765800000000 ] - [ 0.0000430700000000, -0.0001861300000000, 0.0007658300000000 ] - [ -0.0000993500000000, -0.0000021600000000, 0.0007774800000000 ] - [ 0.0000423100000000, 0.0001814400000000, 0.0007897600000000 ] - [ -0.0000264700000000, 0.0000711300000000, 0.0007475600000000 ] - [ -0.0000262500000000, -0.0000752600000000, 0.0008076500000000 ] - [ 0.0000354600000000, -0.0000799700000000, 0.0007782800000000 ] - [ 0.0000352000000000, 0.0000755300000000, 0.0007767300000000 ] - [ -0.0000917400000000, 0.0000757600000000, 0.0007374700000000 ] - [ -0.0001524700000000, -0.0000021000000000, 0.0007775500000000 ] - [ -0.0000913600000000, -0.0000801000000000, 0.0008173700000000 ] - [ 0.0003609800000000, -0.0000022800000000, 0.0007774400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0461204000000000 ] - [ 0.0008689200000000, 0.0011522100000000, -0.0018422700000000 ] - [ 0.0000000000000000, 0.0002565200000000, -0.0011633100000000 ] - [ -0.0008689200000000, 0.0011522100000000, -0.0018422700000000 ] - [ -0.0014323000000000, 0.0001764000000000, -0.0018422700000000 ] - [ 0.0014323000000000, 0.0001764000000000, -0.0018422700000000 ] - [ 0.0001199700000000, 0.0000692600000000, -0.0010301900000000 ] - [ -0.0001199700000000, 0.0000692600000000, -0.0010301900000000 ] - [ -0.0002221500000000, -0.0001282600000000, -0.0011633100000000 ] - [ 0.0000000000000000, 0.0001454600000000, -0.0010301800000000 ] - [ 0.0002221500000000, -0.0001282600000000, -0.0011633100000000 ] - [ 0.0000000000000000, -0.0001385300000000, -0.0010301900000000 ] - [ -0.0005633800000000, -0.0013286100000000, -0.0018422700000000 ] - [ 0.0001259700000000, -0.0000727300000000, -0.0010301800000000 ] - [ -0.0001259700000000, -0.0000727300000000, -0.0010301800000000 ] - [ 0.0005633800000000, -0.0013286100000000, -0.0018422700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011183800000000 ] - [ -0.0003881000000000, -0.0002732600000000, -0.0005249600000000 ] - [ 0.0000000000000000, -0.0000730200000000, -0.0006187400000000 ] - [ 0.0003881000000000, -0.0002732600000000, -0.0005249600000000 ] - [ 0.0004307000000000, -0.0001994800000000, -0.0005249600000000 ] - [ -0.0004307000000000, -0.0001994800000000, -0.0005249600000000 ] - [ -0.0000783600000000, -0.0000452400000000, -0.0006499100000000 ] - [ 0.0000783600000000, -0.0000452400000000, -0.0006499100000000 ] - [ 0.0000632400000000, 0.0000365100000000, -0.0006187400000000 ] - [ 0.0000000000000000, -0.0000606600000000, -0.0006499800000000 ] - [ -0.0000632400000000, 0.0000365100000000, -0.0006187400000000 ] - [ 0.0000000000000000, 0.0000904800000000, -0.0006499100000000 ] - [ 0.0000426000000000, 0.0004727400000000, -0.0005249600000000 ] - [ -0.0000525300000000, 0.0000303300000000, -0.0006499800000000 ] - [ 0.0000525300000000, 0.0000303300000000, -0.0006499800000000 ] - [ -0.0000426000000000, 0.0004727400000000, -0.0005249600000000 ] - [ 0.0010331600000000, -0.0005964900000000, 0.0002741300000000 ] - [ 0.0000109000000000, -0.0000114200000000, -0.0006172000000000 ] - [ -0.0000109000000000, -0.0000114200000000, -0.0006172000000000 ] - [ -0.0010331600000000, -0.0005964900000000, 0.0002741300000000 ] - [ 0.0000000000000000, 0.0011929900000000, 0.0002741300000000 ] - [ 0.0000668300000000, 0.0000385800000000, -0.0006295700000000 ] - [ 0.0000000000000000, 0.0000231800000000, -0.0007303700000000 ] - [ -0.0000668300000000, 0.0000385800000000, -0.0006295700000000 ] - [ 0.0000044400000000, 0.0000151500000000, -0.0006172000000000 ] - [ -0.0000044400000000, 0.0000151500000000, -0.0006172000000000 ] - [ 0.0000200800000000, -0.0000115900000000, -0.0007303700000000 ] - [ -0.0000200800000000, -0.0000115900000000, -0.0007303700000000 ] - [ 0.0000153500000000, -0.0000037300000000, -0.0006172000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007217800000000 ] - [ -0.0000153500000000, -0.0000037300000000, -0.0006172000000000 ] - [ 0.0000000000000000, -0.0000771600000000, -0.0006295700000000 ] - [ -0.0037679700000000, 0.0021754400000000, 0.0002690800000000 ] - [ -0.0002197300000000, 0.0002438800000000, -0.0006170500000000 ] - [ 0.0002197300000000, 0.0002438800000000, -0.0006170500000000 ] - [ 0.0037679700000000, 0.0021754400000000, 0.0002690800000000 ] - [ 0.0000000000000000, -0.0043508700000000, 0.0002690800000000 ] - [ -0.0002549400000000, -0.0001471900000000, -0.0006296400000000 ] - [ 0.0000000000000000, -0.0000084900000000, -0.0007303700000000 ] - [ 0.0002549400000000, -0.0001471900000000, -0.0006296400000000 ] - [ -0.0001013400000000, -0.0003122300000000, -0.0006170500000000 ] - [ 0.0001013400000000, -0.0003122300000000, -0.0006170500000000 ] - [ -0.0000073600000000, 0.0000042500000000, -0.0007303700000000 ] - [ 0.0000073600000000, 0.0000042500000000, -0.0007303700000000 ] - [ -0.0003210700000000, 0.0000683500000000, -0.0006170500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007217000000000 ] - [ 0.0003210700000000, 0.0000683500000000, -0.0006170500000000 ] - [ 0.0000000000000000, 0.0002943800000000, -0.0006296400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007327500000000 ] - [ -0.0000364200000000, 0.0000957400000000, 0.0005507200000000 ] - [ 0.0000000000000000, -0.0000087400000000, 0.0006540000000000 ] - [ 0.0000364200000000, 0.0000957400000000, 0.0005507200000000 ] - [ -0.0000647000000000, -0.0000794100000000, 0.0005507200000000 ] - [ 0.0000647000000000, -0.0000794100000000, 0.0005507200000000 ] - [ -0.0000054000000000, -0.0000031200000000, 0.0006924000000000 ] - [ 0.0000054000000000, -0.0000031200000000, 0.0006924000000000 ] - [ 0.0000075700000000, 0.0000043700000000, 0.0006540000000000 ] - [ 0.0000000000000000, -0.0000091900000000, 0.0006668700000000 ] - [ -0.0000075700000000, 0.0000043700000000, 0.0006540000000000 ] - [ 0.0000000000000000, 0.0000062300000000, 0.0006924000000000 ] - [ -0.0001011200000000, -0.0000163300000000, 0.0005507200000000 ] - [ -0.0000079600000000, 0.0000046000000000, 0.0006668700000000 ] - [ 0.0000079600000000, 0.0000046000000000, 0.0006668700000000 ] - [ 0.0001011200000000, -0.0000163300000000, 0.0005507200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0297963300000000 ] - [ 0.0008294600000000, -0.0001786100000000, 0.0011710100000000 ] - [ 0.0000000000000000, -0.0000420000000000, 0.0008859800000000 ] - [ -0.0008294600000000, -0.0001786100000000, 0.0011710100000000 ] - [ -0.0002600500000000, 0.0008076400000000, 0.0011710100000000 ] - [ 0.0002600500000000, 0.0008076400000000, 0.0011710100000000 ] - [ 0.0000690200000000, 0.0000398500000000, 0.0008595100000000 ] - [ -0.0000690200000000, 0.0000398500000000, 0.0008595100000000 ] - [ 0.0000363700000000, 0.0000210000000000, 0.0008859800000000 ] - [ 0.0000000000000000, 0.0000935400000000, 0.0008819900000000 ] - [ -0.0000363700000000, 0.0000210000000000, 0.0008859800000000 ] - [ 0.0000000000000000, -0.0000796900000000, 0.0008595100000000 ] - [ 0.0005694100000000, -0.0006290200000000, 0.0011710100000000 ] - [ 0.0000810100000000, -0.0000467700000000, 0.0008819900000000 ] - [ -0.0000810100000000, -0.0000467700000000, 0.0008819900000000 ] - [ -0.0005694100000000, -0.0006290200000000, 0.0011710100000000 ] - [ 0.0075765100000000, -0.0043743000000000, 0.0058171500000000 ] - [ -0.0004522700000000, -0.0001011400000000, 0.0008985200000000 ] - [ 0.0004522700000000, -0.0001011400000000, 0.0008985200000000 ] - [ -0.0075765100000000, -0.0043743000000000, 0.0058171500000000 ] - [ 0.0000000000000000, 0.0087486000000000, 0.0058171500000000 ] - [ -0.0003335900000000, -0.0001926000000000, 0.0009411800000000 ] - [ 0.0000000000000000, -0.0000606000000000, 0.0008422000000000 ] - [ 0.0003335900000000, -0.0001926000000000, 0.0009411800000000 ] - [ 0.0003137300000000, -0.0003411100000000, 0.0008985200000000 ] - [ -0.0003137300000000, -0.0003411100000000, 0.0008985200000000 ] - [ -0.0000524800000000, 0.0000303000000000, 0.0008422000000000 ] - [ 0.0000524800000000, 0.0000303000000000, 0.0008422000000000 ] - [ -0.0001385400000000, 0.0004422500000000, 0.0008985200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008401600000000 ] - [ 0.0001385400000000, 0.0004422500000000, 0.0008985200000000 ] - [ 0.0000000000000000, 0.0003852000000000, 0.0009411800000000 ] - [ 0.0005936700000000, -0.0003427600000000, -0.0004331300000000 ] - [ 0.0001049600000000, -0.0000088600000000, 0.0006708100000000 ] - [ -0.0001049600000000, -0.0000088600000000, 0.0006708100000000 ] - [ -0.0005936700000000, -0.0003427600000000, -0.0004331300000000 ] - [ 0.0000000000000000, 0.0006855100000000, -0.0004331300000000 ] - [ 0.0001367100000000, 0.0000789300000000, 0.0006798100000000 ] - [ 0.0000000000000000, 0.0000136900000000, 0.0007236200000000 ] - [ -0.0001367100000000, 0.0000789300000000, 0.0006798100000000 ] - [ -0.0000448000000000, 0.0000953300000000, 0.0006708100000000 ] - [ 0.0000448000000000, 0.0000953300000000, 0.0006708100000000 ] - [ 0.0000118500000000, -0.0000068400000000, 0.0007236200000000 ] - [ -0.0000118500000000, -0.0000068400000000, 0.0007236200000000 ] - [ 0.0000601600000000, -0.0000864700000000, 0.0006708100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007267700000000 ] - [ -0.0000601600000000, -0.0000864700000000, 0.0006708100000000 ] - [ 0.0000000000000000, -0.0001578500000000, 0.0006798100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0459426700000000 ] - [ -0.0008715200000000, -0.0011530800000000, 0.0002947900000000 ] - [ 0.0000000000000000, -0.0002579500000000, -0.0003895800000000 ] - [ 0.0008715200000000, -0.0011530800000000, 0.0002947900000000 ] - [ 0.0014343500000000, -0.0001782200000000, 0.0002947900000000 ] - [ -0.0014343500000000, -0.0001782200000000, 0.0002947900000000 ] - [ -0.0001204900000000, -0.0000695700000000, -0.0005224700000000 ] - [ 0.0001204900000000, -0.0000695700000000, -0.0005224700000000 ] - [ 0.0002233900000000, 0.0001289800000000, -0.0003895800000000 ] - [ 0.0000000000000000, -0.0001467300000000, -0.0005232500000000 ] - [ -0.0002233900000000, 0.0001289800000000, -0.0003895800000000 ] - [ 0.0000000000000000, 0.0001391300000000, -0.0005224700000000 ] - [ 0.0005628400000000, 0.0013313000000000, 0.0002947900000000 ] - [ -0.0001270700000000, 0.0000733700000000, -0.0005232500000000 ] - [ 0.0001270700000000, 0.0000733700000000, -0.0005232500000000 ] - [ -0.0005628400000000, 0.0013313000000000, 0.0002947900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026602600000000 ] - [ 0.0003872800000000, 0.0002747900000000, -0.0010270900000000 ] - [ 0.0000000000000000, 0.0000725300000000, -0.0009360100000000 ] - [ -0.0003872800000000, 0.0002747900000000, -0.0010270900000000 ] - [ -0.0004316100000000, 0.0001980000000000, -0.0010270900000000 ] - [ 0.0004316100000000, 0.0001980000000000, -0.0010270900000000 ] - [ 0.0000760500000000, 0.0000439100000000, -0.0009029100000000 ] - [ -0.0000760500000000, 0.0000439100000000, -0.0009029100000000 ] - [ -0.0000628200000000, -0.0000362700000000, -0.0009360100000000 ] - [ 0.0000000000000000, 0.0000629400000000, -0.0009030600000000 ] - [ 0.0000628200000000, -0.0000362700000000, -0.0009360100000000 ] - [ 0.0000000000000000, -0.0000878100000000, -0.0009029100000000 ] - [ -0.0000443300000000, -0.0004727900000000, -0.0010270900000000 ] - [ 0.0000545100000000, -0.0000314700000000, -0.0009030600000000 ] - [ -0.0000545100000000, -0.0000314700000000, -0.0009030600000000 ] - [ 0.0000443300000000, -0.0004727900000000, -0.0010270900000000 ] - [ -0.0010182800000000, 0.0005879100000000, -0.0018308400000000 ] - [ -0.0000103300000000, 0.0000110100000000, -0.0009389200000000 ] - [ 0.0000103300000000, 0.0000110100000000, -0.0009389200000000 ] - [ 0.0010182800000000, 0.0005879100000000, -0.0018308400000000 ] - [ 0.0000000000000000, -0.0011758100000000, -0.0018308400000000 ] - [ -0.0000660800000000, -0.0000381500000000, -0.0009258400000000 ] - [ 0.0000000000000000, -0.0000234600000000, -0.0008238800000000 ] - [ 0.0000660800000000, -0.0000381500000000, -0.0009258400000000 ] - [ -0.0000043700000000, -0.0000144500000000, -0.0009389200000000 ] - [ 0.0000043700000000, -0.0000144500000000, -0.0009389200000000 ] - [ -0.0000203100000000, 0.0000117300000000, -0.0008238800000000 ] - [ 0.0000203100000000, 0.0000117300000000, -0.0008238800000000 ] - [ -0.0000147000000000, 0.0000034400000000, -0.0009389200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008324700000000 ] - [ 0.0000147000000000, 0.0000034400000000, -0.0009389200000000 ] - [ 0.0000000000000000, 0.0000763000000000, -0.0009258400000000 ] - [ 0.0037713700000000, -0.0021774000000000, -0.0018364600000000 ] - [ 0.0002214600000000, -0.0002449100000000, -0.0009378600000000 ] - [ -0.0002214600000000, -0.0002449100000000, -0.0009378600000000 ] - [ -0.0037713700000000, -0.0021774000000000, -0.0018364600000000 ] - [ 0.0000000000000000, 0.0043548000000000, -0.0018364600000000 ] - [ 0.0002555300000000, 0.0001475300000000, -0.0009280700000000 ] - [ 0.0000000000000000, 0.0000072500000000, -0.0008237500000000 ] - [ -0.0002555300000000, 0.0001475300000000, -0.0009280700000000 ] - [ 0.0001013700000000, 0.0003142500000000, -0.0009378600000000 ] - [ -0.0001013700000000, 0.0003142500000000, -0.0009378600000000 ] - [ 0.0000062800000000, -0.0000036300000000, -0.0008237500000000 ] - [ -0.0000062800000000, -0.0000036300000000, -0.0008237500000000 ] - [ 0.0003228300000000, -0.0000693400000000, -0.0009378600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008348300000000 ] - [ -0.0003228300000000, -0.0000693400000000, -0.0009378600000000 ] - [ 0.0000000000000000, -0.0002950600000000, -0.0009280700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022704900000000 ] - [ 0.0000342600000000, -0.0000950600000000, 0.0010064100000000 ] - [ 0.0000000000000000, 0.0000090700000000, 0.0009026800000000 ] - [ -0.0000342600000000, -0.0000950600000000, 0.0010064100000000 ] - [ 0.0000651900000000, 0.0000772000000000, 0.0010064100000000 ] - [ -0.0000651900000000, 0.0000772000000000, 0.0010064100000000 ] - [ 0.0000059000000000, 0.0000034100000000, 0.0008639900000000 ] - [ -0.0000059000000000, 0.0000034100000000, 0.0008639900000000 ] - [ -0.0000078500000000, -0.0000045300000000, 0.0009026800000000 ] - [ 0.0000000000000000, 0.0000092800000000, 0.0008894400000000 ] - [ 0.0000078500000000, -0.0000045300000000, 0.0009026800000000 ] - [ 0.0000000000000000, -0.0000068200000000, 0.0008639900000000 ] - [ 0.0000994500000000, 0.0000178600000000, 0.0010064100000000 ] - [ 0.0000080400000000, -0.0000046400000000, 0.0008894400000000 ] - [ -0.0000080400000000, -0.0000046400000000, 0.0008894400000000 ] - [ -0.0000994500000000, 0.0000178600000000, 0.0010064100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0295421200000000 ] - [ -0.0008341000000000, 0.0001783900000000, 0.0003857500000000 ] - [ 0.0000000000000000, 0.0000424300000000, 0.0006691200000000 ] - [ 0.0008341000000000, 0.0001783900000000, 0.0003857500000000 ] - [ 0.0002625600000000, -0.0008115500000000, 0.0003857500000000 ] - [ -0.0002625600000000, -0.0008115500000000, 0.0003857500000000 ] - [ -0.0000693600000000, -0.0000400500000000, 0.0006963300000000 ] - [ 0.0000693600000000, -0.0000400500000000, 0.0006963300000000 ] - [ -0.0000367500000000, -0.0000212200000000, 0.0006691200000000 ] - [ 0.0000000000000000, -0.0000942700000000, 0.0006741100000000 ] - [ 0.0000367500000000, -0.0000212200000000, 0.0006691200000000 ] - [ 0.0000000000000000, 0.0000800900000000, 0.0006963300000000 ] - [ -0.0005715400000000, 0.0006331600000000, 0.0003857500000000 ] - [ -0.0000816400000000, 0.0000471400000000, 0.0006741100000000 ] - [ 0.0000816400000000, 0.0000471400000000, 0.0006741100000000 ] - [ 0.0005715400000000, 0.0006331600000000, 0.0003857500000000 ] - [ -0.0075361100000000, 0.0043509800000000, -0.0043208400000000 ] - [ 0.0004540100000000, 0.0001010100000000, 0.0006570200000000 ] - [ -0.0004540100000000, 0.0001010100000000, 0.0006570200000000 ] - [ 0.0075361100000000, 0.0043509800000000, -0.0043208400000000 ] - [ 0.0000000000000000, -0.0087019500000000, -0.0043208400000000 ] - [ 0.0003344700000000, 0.0001931000000000, 0.0006145000000000 ] - [ 0.0000000000000000, 0.0000610800000000, 0.0007139200000000 ] - [ -0.0003344700000000, 0.0001931000000000, 0.0006145000000000 ] - [ -0.0003144800000000, 0.0003426900000000, 0.0006570200000000 ] - [ 0.0003144800000000, 0.0003426900000000, 0.0006570200000000 ] - [ 0.0000529000000000, -0.0000305400000000, 0.0007139200000000 ] - [ -0.0000529000000000, -0.0000305400000000, 0.0007139200000000 ] - [ 0.0001395300000000, -0.0004436900000000, 0.0006570200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007160400000000 ] - [ -0.0001395300000000, -0.0004436900000000, 0.0006570200000000 ] - [ 0.0000000000000000, -0.0003862100000000, 0.0006145000000000 ] - [ -0.0005927500000000, 0.0003422300000000, 0.0019849100000000 ] - [ -0.0001050700000000, 0.0000089300000000, 0.0008858000000000 ] - [ 0.0001050700000000, 0.0000089300000000, 0.0008858000000000 ] - [ 0.0005927500000000, 0.0003422300000000, 0.0019849100000000 ] - [ 0.0000000000000000, -0.0006844500000000, 0.0019849100000000 ] - [ -0.0001362300000000, -0.0000786500000000, 0.0008770100000000 ] - [ 0.0000000000000000, -0.0000129200000000, 0.0008327800000000 ] - [ 0.0001362300000000, -0.0000786500000000, 0.0008770100000000 ] - [ 0.0000448000000000, -0.0000954600000000, 0.0008858000000000 ] - [ -0.0000448000000000, -0.0000954600000000, 0.0008858000000000 ] - [ -0.0000111900000000, 0.0000064600000000, 0.0008327800000000 ] - [ 0.0000111900000000, 0.0000064600000000, 0.0008327800000000 ] - [ -0.0000602700000000, 0.0000865300000000, 0.0008858000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008296000000000 ] - [ 0.0000602700000000, 0.0000865300000000, 0.0008858000000000 ] - [ 0.0000000000000000, 0.0001573000000000, 0.0008770100000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009212700000000, -0.0000015900000000, -0.0007754200000000 ] - [ -0.0003413800000000, -0.0001796200000000, -0.0007417600000000 ] - [ -0.0003209500000000, -0.0000012100000000, -0.0007770500000000 ] - [ -0.0003423600000000, 0.0001776100000000, -0.0008125700000000 ] - [ 0.0002617700000000, 0.0000395000000000, -0.0008771800000000 ] - [ 0.0002628000000000, -0.0000410800000000, -0.0006769800000000 ] - [ -0.0002232200000000, -0.0000806700000000, -0.0007696800000000 ] - [ -0.0002234800000000, 0.0000790700000000, -0.0007849200000000 ] - [ -0.0000130400000000, 0.0001770400000000, -0.0007698600000000 ] - [ 0.0001230700000000, -0.0000006500000000, -0.0007773000000000 ] - [ -0.0000126100000000, -0.0001787600000000, -0.0007849400000000 ] - [ -0.0000847900000000, -0.0000008100000000, -0.0007775100000000 ] - [ 0.0001498000000000, 0.0005910000000000, -0.0008424300000000 ] - [ -0.0001035100000000, 0.0001300800000000, -0.0007724700000000 ] - [ -0.0001034600000000, -0.0001311600000000, -0.0007823300000000 ] - [ 0.0001497500000000, -0.0005937500000000, -0.0007129400000000 ] - [ 0.0024098100000000, -0.0000069100000000, -0.0008377900000000 ] - [ -0.0003431400000000, -0.0000854600000000, -0.0016114400000000 ] - [ -0.0003273500000000, -0.0000008700000000, -0.0007785700000000 ] - [ -0.0003443300000000, 0.0000840600000000, 0.0000526300000000 ] - [ 0.0002290000000000, 0.0001441700000000, -0.0002069600000000 ] - [ 0.0002325700000000, -0.0001449000000000, -0.0013483800000000 ] - [ -0.0002142700000000, -0.0000836000000000, -0.0008587500000000 ] - [ -0.0002148100000000, 0.0000817800000000, -0.0006968600000000 ] - [ -0.0000029500000000, 0.0001868500000000, -0.0007411900000000 ] - [ 0.0000915500000000, -0.0000005300000000, -0.0007777500000000 ] - [ -0.0000023700000000, -0.0001882300000000, -0.0008141700000000 ] - [ -0.0000712000000000, -0.0000010000000000, -0.0007775100000000 ] - [ 0.0001420400000000, 0.0004664100000000, -0.0010390500000000 ] - [ -0.0001191000000000, 0.0001210400000000, -0.0008469600000000 ] - [ -0.0001192300000000, -0.0001224200000000, -0.0007087800000000 ] - [ 0.0001423200000000, -0.0004689900000000, -0.0005162600000000 ] - [ 0.0213115600000000, -0.0110334600000000, -0.0084973300000000 ] - [ -0.0010300300000000, 0.0006791700000000, -0.0003225200000000 ] - [ -0.0010298300000000, -0.0006724700000000, -0.0012288900000000 ] - [ 0.0207011300000000, 0.0105636900000000, 0.0066176300000000 ] - [ 0.0023050700000000, -0.0000592200000000, -0.0007661800000000 ] - [ -0.0003459900000000, -0.0007857000000000, -0.0004429800000000 ] - [ -0.0002862700000000, -0.0000003100000000, -0.0007772900000000 ] - [ -0.0003479900000000, 0.0007825500000000, -0.0011117300000000 ] - [ 0.0001100500000000, 0.0007216500000000, -0.0010919400000000 ] - [ 0.0001095600000000, -0.0007177900000000, -0.0004628100000000 ] - [ 0.0000344600000000, -0.0001845300000000, -0.0007251100000000 ] - [ 0.0000341900000000, 0.0001858000000000, -0.0008296200000000 ] - [ -0.0004212300000000, 0.0002904300000000, -0.0006388500000000 ] - [ -0.0003684900000000, 0.0000013700000000, -0.0007771800000000 ] - [ -0.0004227200000000, -0.0002881800000000, -0.0009161700000000 ] - [ 0.0010107200000000, 0.0000018900000000, -0.0007775500000000 ] - [ 0.0003248200000000, -0.0001953800000000, -0.0013702300000000 ] - [ -0.0001967700000000, 0.0000223100000000, -0.0008822300000000 ] - [ -0.0001971800000000, -0.0000204700000000, -0.0006731300000000 ] - [ 0.0003243500000000, 0.0001966000000000, -0.0001837600000000 ] - [ -0.0000148400000000, -0.0000001400000000, -0.0007746900000000 ] - [ 0.0000364200000000, -0.0001829400000000, -0.0009146000000000 ] - [ -0.0001060200000000, 0.0000006500000000, -0.0007777200000000 ] - [ 0.0000354800000000, 0.0001841900000000, -0.0006402200000000 ] - [ -0.0000338400000000, 0.0000413400000000, -0.0007326400000000 ] - [ -0.0000337700000000, -0.0000385400000000, -0.0008218100000000 ] - [ 0.0000291400000000, -0.0000770300000000, -0.0007894900000000 ] - [ 0.0000288800000000, 0.0000788100000000, -0.0007653900000000 ] - [ -0.0000993300000000, 0.0001117500000000, -0.0008374700000000 ] - [ -0.0001587100000000, 0.0000011300000000, -0.0007775300000000 ] - [ -0.0000995200000000, -0.0001094400000000, -0.0007173800000000 ] - [ 0.0003540400000000, 0.0000009000000000, -0.0007775000000000 ] - [ -0.0547861000000000, 0.0005455900000000, 0.0011491900000000 ] - [ 0.0033743700000000, -0.0002776600000000, 0.0005585800000000 ] - [ 0.0011535100000000, 0.0000027700000000, 0.0007774000000000 ] - [ 0.0033411200000000, 0.0002804100000000, 0.0009942900000000 ] - [ 0.0002791400000000, -0.0020526100000000, 0.0009039400000000 ] - [ 0.0002735400000000, 0.0020634000000000, 0.0006516200000000 ] - [ 0.0002583700000000, 0.0002173800000000, 0.0007705500000000 ] - [ 0.0002591700000000, -0.0002110300000000, 0.0007843700000000 ] - [ 0.0002083100000000, -0.0005433300000000, 0.0007790500000000 ] - [ -0.0001120500000000, 0.0000026200000000, 0.0007774000000000 ] - [ 0.0002082700000000, 0.0005482800000000, 0.0007760500000000 ] - [ -0.0001122300000000, 0.0000025300000000, 0.0007775900000000 ] - [ 0.0002757500000000, -0.0014977000000000, 0.0006860900000000 ] - [ 0.0002589900000000, -0.0002120900000000, 0.0007740400000000 ] - [ 0.0002586800000000, 0.0002160800000000, 0.0007809000000000 ] - [ 0.0002768700000000, 0.0015020800000000, 0.0008691900000000 ] - [ -0.0003758600000000, 0.0000030900000000, 0.0007770600000000 ] - [ 0.0002047600000000, 0.0001645100000000, 0.0008586600000000 ] - [ 0.0002040500000000, 0.0000028100000000, 0.0007772300000000 ] - [ 0.0002048100000000, -0.0001583600000000, 0.0006963200000000 ] - [ -0.0001370900000000, -0.0000340100000000, 0.0007832500000000 ] - [ -0.0001386700000000, 0.0000389000000000, 0.0007703700000000 ] - [ 0.0000967500000000, 0.0000725700000000, 0.0007835200000000 ] - [ 0.0000972300000000, -0.0000670600000000, 0.0007712800000000 ] - [ 0.0000148300000000, -0.0001066800000000, 0.0007775900000000 ] - [ -0.0000240200000000, 0.0000024300000000, 0.0007773800000000 ] - [ 0.0000146000000000, 0.0001118600000000, 0.0007771300000000 ] - [ -0.0000239100000000, 0.0000026800000000, 0.0007773500000000 ] - [ -0.0001380100000000, -0.0003572300000000, 0.0008654800000000 ] - [ 0.0000969700000000, -0.0000673400000000, 0.0007838000000000 ] - [ 0.0000970900000000, 0.0000724200000000, 0.0007710000000000 ] - [ -0.0001378100000000, 0.0003613200000000, 0.0006904200000000 ] - [ 0.0002450200000000, -0.0005395800000000, -0.0005776100000000 ] - [ 0.0002667500000000, -0.0000758500000000, 0.0006176000000000 ] - [ 0.0002667800000000, 0.0000697900000000, 0.0009359400000000 ] - [ 0.0002459700000000, 0.0005351000000000, 0.0021321200000000 ] - [ -0.0006852600000000, -0.0000030800000000, 0.0007799800000000 ] - [ 0.0000782700000000, 0.0002008400000000, 0.0005822100000000 ] - [ 0.0001803700000000, -0.0000024500000000, 0.0007773300000000 ] - [ 0.0000790400000000, -0.0002056400000000, 0.0009723200000000 ] - [ -0.0000333600000000, -0.0001160300000000, 0.0008845900000000 ] - [ -0.0000334900000000, 0.0001102700000000, 0.0006700900000000 ] - [ 0.0000286800000000, 0.0000846100000000, 0.0007552500000000 ] - [ 0.0000290100000000, -0.0000903100000000, 0.0007995600000000 ] - [ 0.0000817900000000, -0.0001697600000000, 0.0007253800000000 ] - [ 0.0001336800000000, -0.0000030600000000, 0.0007773800000000 ] - [ 0.0000818300000000, 0.0001642200000000, 0.0008292500000000 ] - [ -0.0002734200000000, -0.0000027300000000, 0.0007775200000000 ] - [ 0.0002439500000000, -0.0005407700000000, 0.0025716300000000 ] - [ 0.0002664300000000, -0.0000631200000000, 0.0009355100000000 ] - [ 0.0002670800000000, 0.0000574000000000, 0.0006204600000000 ] - [ 0.0002467900000000, 0.0005339500000000, -0.0010106400000000 ] - [ -0.0006852300000000, -0.0000065400000000, 0.0007702100000000 ] - [ 0.0000780600000000, 0.0002007400000000, 0.0010052000000000 ] - [ 0.0001804300000000, -0.0000025700000000, 0.0007776200000000 ] - [ 0.0000792200000000, -0.0002057600000000, 0.0005501700000000 ] - [ -0.0000331500000000, -0.0001037100000000, 0.0006740100000000 ] - [ -0.0000338400000000, 0.0000970900000000, 0.0008809900000000 ] - [ 0.0000287700000000, 0.0000848000000000, 0.0007960900000000 ] - [ 0.0000288800000000, -0.0000902400000000, 0.0007589000000000 ] - [ 0.0000817700000000, -0.0001824600000000, 0.0008317400000000 ] - [ 0.0001336800000000, -0.0000030000000000, 0.0007775700000000 ] - [ 0.0000819100000000, 0.0001769000000000, 0.0007235100000000 ] - [ -0.0002733900000000, -0.0000026900000000, 0.0007774800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0022798800000000 ] - [ 0.0007983700000000, 0.0006043500000000, -0.0010075100000000 ] - [ 0.0000000000000000, 0.0000869300000000, -0.0009019400000000 ] - [ -0.0007983700000000, 0.0006043500000000, -0.0010075100000000 ] - [ -0.0009225700000000, 0.0003892400000000, -0.0010075100000000 ] - [ 0.0009225700000000, 0.0003892400000000, -0.0010075100000000 ] - [ 0.0000935400000000, 0.0000540100000000, -0.0008900100000000 ] - [ -0.0000935400000000, 0.0000540100000000, -0.0008900100000000 ] - [ -0.0000752900000000, -0.0000434700000000, -0.0009019400000000 ] - [ 0.0000000000000000, 0.0000724900000000, -0.0008647400000000 ] - [ 0.0000752900000000, -0.0000434700000000, -0.0009019400000000 ] - [ 0.0000000000000000, -0.0001080100000000, -0.0008900100000000 ] - [ -0.0001242000000000, -0.0009935900000000, -0.0010075100000000 ] - [ 0.0000627800000000, -0.0000362400000000, -0.0008647400000000 ] - [ -0.0000627800000000, -0.0000362400000000, -0.0008647400000000 ] - [ 0.0001242000000000, -0.0009935900000000, -0.0010075100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0295243700000000 ] - [ -0.0006825700000000, -0.0003620700000000, -0.0003830200000000 ] - [ 0.0000000000000000, -0.0000960500000000, -0.0006713600000000 ] - [ 0.0006825700000000, -0.0003620700000000, -0.0003830200000000 ] - [ 0.0006548400000000, -0.0004100900000000, -0.0003830200000000 ] - [ -0.0006548400000000, -0.0004100900000000, -0.0003830200000000 ] - [ -0.0000747400000000, -0.0000431500000000, -0.0006728900000000 ] - [ 0.0000747400000000, -0.0000431500000000, -0.0006728900000000 ] - [ 0.0000831800000000, 0.0000480300000000, -0.0006713600000000 ] - [ 0.0000000000000000, -0.0000561800000000, -0.0006951200000000 ] - [ -0.0000831800000000, 0.0000480300000000, -0.0006713600000000 ] - [ 0.0000000000000000, 0.0000863000000000, -0.0006728900000000 ] - [ -0.0000277200000000, 0.0007721500000000, -0.0003830200000000 ] - [ -0.0000486600000000, 0.0000280900000000, -0.0006951200000000 ] - [ 0.0000486600000000, 0.0000280900000000, -0.0006951200000000 ] - [ 0.0000277200000000, 0.0007721500000000, -0.0003830200000000 ] - [ -0.0075017400000000, 0.0043311300000000, 0.0043274800000000 ] - [ -0.0000278100000000, 0.0000763400000000, -0.0006591000000000 ] - [ 0.0000278100000000, 0.0000763400000000, -0.0006591000000000 ] - [ 0.0075017400000000, 0.0043311300000000, 0.0043274800000000 ] - [ 0.0000000000000000, -0.0086622600000000, 0.0043274800000000 ] - [ 0.0000487600000000, 0.0000281500000000, -0.0006166400000000 ] - [ 0.0000000000000000, -0.0000107700000000, -0.0007145600000000 ] - [ -0.0000487600000000, 0.0000281500000000, -0.0006166400000000 ] - [ -0.0000522100000000, -0.0000622600000000, -0.0006591000000000 ] - [ 0.0000522100000000, -0.0000622600000000, -0.0006591000000000 ] - [ -0.0000093200000000, 0.0000053800000000, -0.0007145600000000 ] - [ 0.0000093200000000, 0.0000053800000000, -0.0007145600000000 ] - [ -0.0000800200000000, -0.0000140800000000, -0.0006591000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007172900000000 ] - [ 0.0000800200000000, -0.0000140800000000, -0.0006591000000000 ] - [ 0.0000000000000000, -0.0000563000000000, -0.0006166400000000 ] - [ 0.0002483300000000, -0.0001433700000000, -0.0019886400000000 ] - [ 0.0000103100000000, -0.0000398000000000, -0.0008862900000000 ] - [ -0.0000103100000000, -0.0000398000000000, -0.0008862900000000 ] - [ -0.0002483300000000, -0.0001433700000000, -0.0019886400000000 ] - [ 0.0000000000000000, 0.0002867500000000, -0.0019886400000000 ] - [ 0.0000112400000000, 0.0000064900000000, -0.0008791100000000 ] - [ 0.0000000000000000, -0.0000016900000000, -0.0008327100000000 ] - [ -0.0000112400000000, 0.0000064900000000, -0.0008791100000000 ] - [ 0.0000293100000000, 0.0000288200000000, -0.0008862900000000 ] - [ -0.0000293100000000, 0.0000288200000000, -0.0008862900000000 ] - [ -0.0000014600000000, 0.0000008400000000, -0.0008327100000000 ] - [ 0.0000014600000000, 0.0000008400000000, -0.0008327100000000 ] - [ 0.0000396200000000, 0.0000109700000000, -0.0008862900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008312000000000 ] - [ -0.0000396200000000, 0.0000109700000000, -0.0008862900000000 ] - [ 0.0000000000000000, -0.0000129800000000, -0.0008791100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0540292600000000 ] - [ 0.0002137300000000, -0.0000202300000000, 0.0001735700000000 ] - [ 0.0000000000000000, -0.0000012400000000, 0.0006956800000000 ] - [ -0.0002137300000000, -0.0000202300000000, 0.0001735700000000 ] - [ -0.0000893400000000, 0.0001952100000000, 0.0001735700000000 ] - [ 0.0000893400000000, 0.0001952100000000, 0.0001735700000000 ] - [ 0.0000036600000000, 0.0000021100000000, 0.0007119900000000 ] - [ -0.0000036600000000, 0.0000021100000000, 0.0007119900000000 ] - [ 0.0000010700000000, 0.0000006200000000, 0.0006956800000000 ] - [ 0.0000000000000000, 0.0000081500000000, 0.0007117100000000 ] - [ -0.0000010700000000, 0.0000006200000000, 0.0006956800000000 ] - [ 0.0000000000000000, -0.0000042300000000, 0.0007119900000000 ] - [ 0.0001243800000000, -0.0001749800000000, 0.0001735700000000 ] - [ 0.0000070600000000, -0.0000040800000000, 0.0007117100000000 ] - [ -0.0000070600000000, -0.0000040800000000, 0.0007117100000000 ] - [ -0.0001243800000000, -0.0001749800000000, 0.0001735700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014757500000000 ] - [ -0.0000807300000000, -0.0000535300000000, 0.0013066200000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0008514000000000 ] - [ 0.0000807300000000, -0.0000535300000000, 0.0013066200000000 ] - [ 0.0000867200000000, -0.0000431400000000, 0.0013066200000000 ] - [ -0.0000867200000000, -0.0000431400000000, 0.0013066200000000 ] - [ -0.0000064600000000, -0.0000037300000000, 0.0008493900000000 ] - [ 0.0000064600000000, -0.0000037300000000, 0.0008493900000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0008514000000000 ] - [ 0.0000000000000000, -0.0000068700000000, 0.0008496400000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0008514000000000 ] - [ 0.0000000000000000, 0.0000074600000000, 0.0008493900000000 ] - [ 0.0000060000000000, 0.0000966800000000, 0.0013066200000000 ] - [ -0.0000059500000000, 0.0000034300000000, 0.0008496400000000 ] - [ 0.0000059500000000, 0.0000034300000000, 0.0008496400000000 ] - [ -0.0000060000000000, 0.0000966800000000, 0.0013066200000000 ] - [ -0.0017839900000000, 0.0010299800000000, 0.0029231600000000 ] - [ -0.0001569800000000, -0.0000286900000000, 0.0007655600000000 ] - [ 0.0001569800000000, -0.0000286900000000, 0.0007655600000000 ] - [ 0.0017839900000000, 0.0010299800000000, 0.0029231600000000 ] - [ 0.0000000000000000, -0.0020599700000000, 0.0029231600000000 ] - [ -0.0002275100000000, -0.0001313500000000, 0.0007985300000000 ] - [ 0.0000000000000000, -0.0000214100000000, 0.0007785900000000 ] - [ 0.0002275100000000, -0.0001313500000000, 0.0007985300000000 ] - [ 0.0001033400000000, -0.0001216000000000, 0.0007655600000000 ] - [ -0.0001033400000000, -0.0001216000000000, 0.0007655600000000 ] - [ -0.0000185400000000, 0.0000107100000000, 0.0007785900000000 ] - [ 0.0000185400000000, 0.0000107100000000, 0.0007785900000000 ] - [ -0.0000536400000000, 0.0001502900000000, 0.0007655600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007812700000000 ] - [ 0.0000536400000000, 0.0001502900000000, 0.0007655600000000 ] - [ 0.0000000000000000, 0.0002627100000000, 0.0007985300000000 ] - [ 0.0013598300000000, -0.0007851000000000, 0.0029383300000000 ] - [ 0.0001594500000000, 0.0000318600000000, 0.0007644100000000 ] - [ -0.0001594500000000, 0.0000318600000000, 0.0007644100000000 ] - [ -0.0013598300000000, -0.0007851000000000, 0.0029383300000000 ] - [ 0.0000000000000000, 0.0015701900000000, 0.0029383300000000 ] - [ 0.0001954600000000, 0.0001128500000000, 0.0007978400000000 ] - [ 0.0000000000000000, 0.0000264200000000, 0.0007773400000000 ] - [ -0.0001954600000000, 0.0001128500000000, 0.0007978400000000 ] - [ -0.0001073200000000, 0.0001221500000000, 0.0007644100000000 ] - [ 0.0001073200000000, 0.0001221500000000, 0.0007644100000000 ] - [ 0.0000228800000000, -0.0000132100000000, 0.0007773400000000 ] - [ -0.0000228800000000, -0.0000132100000000, 0.0007773400000000 ] - [ 0.0000521300000000, -0.0001540200000000, 0.0007644100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007807800000000 ] - [ -0.0000521300000000, -0.0001540200000000, 0.0007644100000000 ] - [ 0.0000000000000000, -0.0002257000000000, 0.0007978400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0007283600000000 ] - [ -0.0007993100000000, -0.0006069800000000, -0.0005493400000000 ] - [ 0.0000000000000000, -0.0000872400000000, -0.0006535900000000 ] - [ 0.0007993100000000, -0.0006069800000000, -0.0005493400000000 ] - [ 0.0009253200000000, -0.0003887400000000, -0.0005493400000000 ] - [ -0.0009253200000000, -0.0003887400000000, -0.0005493400000000 ] - [ -0.0000936000000000, -0.0000540400000000, -0.0006655900000000 ] - [ 0.0000936000000000, -0.0000540400000000, -0.0006655900000000 ] - [ 0.0000755600000000, 0.0000436200000000, -0.0006535900000000 ] - [ 0.0000000000000000, -0.0000738100000000, -0.0006910800000000 ] - [ -0.0000755600000000, 0.0000436200000000, -0.0006535900000000 ] - [ 0.0000000000000000, 0.0001080800000000, -0.0006655900000000 ] - [ 0.0001260000000000, 0.0009957200000000, -0.0005493400000000 ] - [ -0.0000639300000000, 0.0000369100000000, -0.0006910800000000 ] - [ 0.0000639300000000, 0.0000369100000000, -0.0006910800000000 ] - [ -0.0001260000000000, 0.0009957200000000, -0.0005493400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0298134400000000 ] - [ 0.0006797800000000, 0.0003629800000000, -0.0011682800000000 ] - [ 0.0000000000000000, 0.0000954200000000, -0.0008828200000000 ] - [ -0.0006797800000000, 0.0003629800000000, -0.0011682800000000 ] - [ -0.0006542400000000, 0.0004072100000000, -0.0011682800000000 ] - [ 0.0006542400000000, 0.0004072100000000, -0.0011682800000000 ] - [ 0.0000736200000000, 0.0000425000000000, -0.0008811500000000 ] - [ -0.0000736200000000, 0.0000425000000000, -0.0008811500000000 ] - [ -0.0000826400000000, -0.0000477100000000, -0.0008828200000000 ] - [ 0.0000000000000000, 0.0000570900000000, -0.0008589400000000 ] - [ 0.0000826400000000, -0.0000477100000000, -0.0008828200000000 ] - [ 0.0000000000000000, -0.0000850100000000, -0.0008811500000000 ] - [ 0.0000255400000000, -0.0007702000000000, -0.0011682800000000 ] - [ 0.0000494400000000, -0.0000285400000000, -0.0008589400000000 ] - [ -0.0000494400000000, -0.0000285400000000, -0.0008589400000000 ] - [ -0.0000255400000000, -0.0007702000000000, -0.0011682800000000 ] - [ 0.0075511300000000, -0.0043596400000000, -0.0058099400000000 ] - [ 0.0000287300000000, -0.0000779600000000, -0.0008993600000000 ] - [ -0.0000287300000000, -0.0000779600000000, -0.0008993600000000 ] - [ -0.0075511300000000, -0.0043596400000000, -0.0058099400000000 ] - [ 0.0000000000000000, 0.0087192900000000, -0.0058099400000000 ] - [ -0.0000471500000000, -0.0000272200000000, -0.0009407700000000 ] - [ 0.0000000000000000, 0.0000117200000000, -0.0008416400000000 ] - [ 0.0000471500000000, -0.0000272200000000, -0.0009407700000000 ] - [ 0.0000531500000000, 0.0000638600000000, -0.0008993600000000 ] - [ -0.0000531500000000, 0.0000638600000000, -0.0008993600000000 ] - [ 0.0000101500000000, -0.0000058600000000, -0.0008416400000000 ] - [ -0.0000101500000000, -0.0000058600000000, -0.0008416400000000 ] - [ 0.0000818800000000, 0.0000141000000000, -0.0008993600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008387100000000 ] - [ -0.0000818800000000, 0.0000141000000000, -0.0008993600000000 ] - [ 0.0000000000000000, 0.0000544400000000, -0.0009407700000000 ] - [ -0.0002465700000000, 0.0001423600000000, 0.0004321500000000 ] - [ -0.0000106200000000, 0.0000404800000000, -0.0006688500000000 ] - [ 0.0000106200000000, 0.0000404800000000, -0.0006688500000000 ] - [ 0.0002465700000000, 0.0001423600000000, 0.0004321500000000 ] - [ 0.0000000000000000, -0.0002847200000000, 0.0004321500000000 ] - [ -0.0000117300000000, -0.0000067700000000, -0.0006777700000000 ] - [ 0.0000000000000000, 0.0000011900000000, -0.0007224300000000 ] - [ 0.0000117300000000, -0.0000067700000000, -0.0006777700000000 ] - [ -0.0000297500000000, -0.0000294400000000, -0.0006688500000000 ] - [ 0.0000297500000000, -0.0000294400000000, -0.0006688500000000 ] - [ 0.0000010300000000, -0.0000005900000000, -0.0007224300000000 ] - [ -0.0000010300000000, -0.0000005900000000, -0.0007224300000000 ] - [ -0.0000403700000000, -0.0000110400000000, -0.0006688500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007252800000000 ] - [ 0.0000403700000000, -0.0000110400000000, -0.0006688500000000 ] - [ 0.0000000000000000, 0.0000135400000000, -0.0006777700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0541144400000000 ] - [ -0.0002217900000000, 0.0000198300000000, 0.0013793600000000 ] - [ 0.0000000000000000, 0.0000021200000000, 0.0008608000000000 ] - [ 0.0002217900000000, 0.0000198300000000, 0.0013793600000000 ] - [ 0.0000937200000000, -0.0002019900000000, 0.0013793600000000 ] - [ -0.0000937200000000, -0.0002019900000000, 0.0013793600000000 ] - [ -0.0000034900000000, -0.0000020200000000, 0.0008440600000000 ] - [ 0.0000034900000000, -0.0000020200000000, 0.0008440600000000 ] - [ -0.0000018400000000, -0.0000010600000000, 0.0008608000000000 ] - [ 0.0000000000000000, -0.0000081300000000, 0.0008439900000000 ] - [ 0.0000018400000000, -0.0000010600000000, 0.0008608000000000 ] - [ 0.0000000000000000, 0.0000040300000000, 0.0008440600000000 ] - [ -0.0001280600000000, 0.0001821600000000, 0.0013793600000000 ] - [ -0.0000070400000000, 0.0000040600000000, 0.0008439900000000 ] - [ 0.0000070400000000, 0.0000040600000000, 0.0008439900000000 ] - [ 0.0001280600000000, 0.0001821600000000, 0.0013793600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000810100000000 ] - [ 0.0000816500000000, 0.0000547300000000, 0.0002494900000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0007036300000000 ] - [ -0.0000816500000000, 0.0000547300000000, 0.0002494900000000 ] - [ -0.0000882200000000, 0.0000433500000000, 0.0002494900000000 ] - [ 0.0000882200000000, 0.0000433500000000, 0.0002494900000000 ] - [ 0.0000065600000000, 0.0000037900000000, 0.0007063200000000 ] - [ -0.0000065600000000, 0.0000037900000000, 0.0007063200000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0007036300000000 ] - [ 0.0000000000000000, 0.0000070400000000, 0.0007062000000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0007036300000000 ] - [ 0.0000000000000000, -0.0000075800000000, 0.0007063200000000 ] - [ -0.0000065700000000, -0.0000980800000000, 0.0002494900000000 ] - [ 0.0000061000000000, -0.0000035200000000, 0.0007062000000000 ] - [ -0.0000061000000000, -0.0000035200000000, 0.0007062000000000 ] - [ 0.0000065700000000, -0.0000980800000000, 0.0002494900000000 ] - [ 0.0017982700000000, -0.0010382300000000, -0.0013823000000000 ] - [ 0.0001575800000000, 0.0000284300000000, 0.0007902400000000 ] - [ -0.0001575800000000, 0.0000284300000000, 0.0007902400000000 ] - [ -0.0017982700000000, -0.0010382300000000, -0.0013823000000000 ] - [ 0.0000000000000000, 0.0020764600000000, -0.0013823000000000 ] - [ 0.0002273400000000, 0.0001312500000000, 0.0007575200000000 ] - [ 0.0000000000000000, 0.0000216800000000, 0.0007772700000000 ] - [ -0.0002273400000000, 0.0001312500000000, 0.0007575200000000 ] - [ -0.0001034100000000, 0.0001222500000000, 0.0007902400000000 ] - [ 0.0001034100000000, 0.0001222500000000, 0.0007902400000000 ] - [ 0.0000187700000000, -0.0000108400000000, 0.0007772700000000 ] - [ -0.0000187700000000, -0.0000108400000000, 0.0007772700000000 ] - [ 0.0000541600000000, -0.0001506800000000, 0.0007902400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007744800000000 ] - [ -0.0000541600000000, -0.0001506800000000, 0.0007902400000000 ] - [ 0.0000000000000000, -0.0002625100000000, 0.0007575200000000 ] - [ -0.0013496500000000, 0.0007792200000000, -0.0013678000000000 ] - [ -0.0001588600000000, -0.0000318700000000, 0.0007895500000000 ] - [ 0.0001588600000000, -0.0000318700000000, 0.0007895500000000 ] - [ 0.0013496500000000, 0.0007792200000000, -0.0013678000000000 ] - [ 0.0000000000000000, -0.0015584400000000, -0.0013678000000000 ] - [ -0.0001945200000000, -0.0001123000000000, 0.0007564400000000 ] - [ 0.0000000000000000, -0.0000254600000000, 0.0007768300000000 ] - [ 0.0001945200000000, -0.0001123000000000, 0.0007564400000000 ] - [ 0.0001070300000000, -0.0001216500000000, 0.0007895500000000 ] - [ -0.0001070300000000, -0.0001216500000000, 0.0007895500000000 ] - [ -0.0000220500000000, 0.0000127300000000, 0.0007768300000000 ] - [ 0.0000220500000000, 0.0000127300000000, 0.0007768300000000 ] - [ -0.0000518300000000, 0.0001535200000000, 0.0007895500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007741100000000 ] - [ 0.0000518300000000, 0.0001535200000000, 0.0007895500000000 ] - [ 0.0000000000000000, 0.0002246100000000, 0.0007564400000000 ]