# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10585180-d778-4429-901d-16f5d6ef3330/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 Li3SbS4 / I-42m (121) / materials id 760415](https://mdr.nims.go.jp/datasets/6f821922-e559-4648-9b86-89c9677fbbb8) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.814126800000000, 2.814126800000000, 5.395801750000000 ] # a - [ 2.814126800000000, -2.814126800000000, 5.395801750000000 ] # b - [ 2.814126800000000, 2.814126800000000, -5.395801750000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Sb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: S # 5 coordinates: [ 0.367890550000000, 0.367890550000000, 0.481845760000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.886044790000000, 0.886044790000000, 0.518154240000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.632109450000000, 0.113955210000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.113955210000000, 0.632109450000000, 0.000000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.177675007394834, 0.092664635056319 ] # a* - [ 0.177675007394834, 0.000000000000000, 0.092664635056319 ] # b* - [ 0.177675007394834, 0.177675007394834, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.628253600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.628253600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.791603500000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.240922880000000, 0.240922880000000, 0.126967670000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.759077120000000, 0.759077120000000, 0.126967670000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.740922880000000, 0.259077120000000, 0.373032330000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.259077120000000, 0.740922880000000, 0.373032330000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.740922880000000, 0.740922880000000, 0.626967670000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.259077120000000, 0.259077120000000, 0.626967670000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.240922880000000, 0.759077120000000, 0.873032330000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.759077120000000, 0.240922880000000, 0.873032330000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 11.256507200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.256507200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.583207000000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Sb # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: S # 65 coordinates: [ 0.120461440000000, 0.120461440000000, 0.063483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.620461440000000, 0.120461440000000, 0.063483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.120461440000000, 0.620461440000000, 0.063483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.620461440000000, 0.620461440000000, 0.063483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.120461440000000, 0.120461440000000, 0.563483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.620461440000000, 0.120461440000000, 0.563483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.120461440000000, 0.620461440000000, 0.563483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.620461440000000, 0.620461440000000, 0.563483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.379538560000000, 0.379538560000000, 0.063483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.879538560000000, 0.379538560000000, 0.063483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.379538560000000, 0.879538560000000, 0.063483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.879538560000000, 0.879538560000000, 0.063483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.379538560000000, 0.379538560000000, 0.563483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.879538560000000, 0.379538560000000, 0.563483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.379538560000000, 0.879538560000000, 0.563483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.879538560000000, 0.879538560000000, 0.563483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.370461440000000, 0.129538560000000, 0.186516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.870461440000000, 0.129538560000000, 0.186516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.370461440000000, 0.629538560000000, 0.186516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.870461440000000, 0.629538560000000, 0.186516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.370461440000000, 0.129538560000000, 0.686516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.870461440000000, 0.129538560000000, 0.686516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.370461440000000, 0.629538560000000, 0.686516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.870461440000000, 0.629538560000000, 0.686516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.129538560000000, 0.370461440000000, 0.186516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.629538560000000, 0.370461440000000, 0.186516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.129538560000000, 0.870461440000000, 0.186516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.629538560000000, 0.870461440000000, 0.186516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.129538560000000, 0.370461440000000, 0.686516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.629538560000000, 0.370461440000000, 0.686516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.129538560000000, 0.870461440000000, 0.686516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.629538560000000, 0.870461440000000, 0.686516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.370461440000000, 0.370461440000000, 0.313483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.870461440000000, 0.370461440000000, 0.313483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.370461440000000, 0.870461440000000, 0.313483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.870461440000000, 0.870461440000000, 0.313483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.370461440000000, 0.370461440000000, 0.813483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 102 coordinates: [ 0.870461440000000, 0.370461440000000, 0.813483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 103 coordinates: [ 0.370461440000000, 0.870461440000000, 0.813483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 104 coordinates: [ 0.870461440000000, 0.870461440000000, 0.813483835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 105 coordinates: [ 0.129538560000000, 0.129538560000000, 0.313483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.629538560000000, 0.129538560000000, 0.313483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.129538560000000, 0.629538560000000, 0.313483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.629538560000000, 0.629538560000000, 0.313483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.129538560000000, 0.129538560000000, 0.813483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 110 coordinates: [ 0.629538560000000, 0.129538560000000, 0.813483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 111 coordinates: [ 0.129538560000000, 0.629538560000000, 0.813483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 112 coordinates: [ 0.629538560000000, 0.629538560000000, 0.813483835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 113 coordinates: [ 0.120461440000000, 0.379538560000000, 0.436516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 114 coordinates: [ 0.620461440000000, 0.379538560000000, 0.436516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 115 coordinates: [ 0.120461440000000, 0.879538560000000, 0.436516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 116 coordinates: [ 0.620461440000000, 0.879538560000000, 0.436516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 117 coordinates: [ 0.120461440000000, 0.379538560000000, 0.936516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 118 coordinates: [ 0.620461440000000, 0.379538560000000, 0.936516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 119 coordinates: [ 0.120461440000000, 0.879538560000000, 0.936516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 120 coordinates: [ 0.620461440000000, 0.879538560000000, 0.936516165000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 121 coordinates: [ 0.379538560000000, 0.120461440000000, 0.436516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 122 coordinates: [ 0.879538560000000, 0.120461440000000, 0.436516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 123 coordinates: [ 0.379538560000000, 0.620461440000000, 0.436516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 124 coordinates: [ 0.879538560000000, 0.620461440000000, 0.436516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 125 coordinates: [ 0.379538560000000, 0.120461440000000, 0.936516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 126 coordinates: [ 0.879538560000000, 0.120461440000000, 0.936516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 127 coordinates: [ 0.379538560000000, 0.620461440000000, 0.936516165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 128 coordinates: [ 0.879538560000000, 0.620461440000000, 0.936516165000000 ] mass: 32.065000 reduced_to: 89born_effective_charge:- # 1 (Li) - [ 1.302732400000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.302732400000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.720280850000000 ]- # 2 (Li) - [ 0.921242500000000, -0.319986060000000, 0.000000000000000 ] - [ 0.319986060000000, 0.921242500000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.137417580000000 ]- # 3 (Li) - [ 0.921242500000000, 0.319986060000000, -0.000000000000000 ] - [ -0.319986060000000, 0.921242500000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.137417580000000 ]- # 4 (Sb) - [ 2.937689840000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.937689840000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.201418970000000 ]- # 5 (S) - [ -1.520726810000000, -0.266733730000000, -0.195270830000000 ] - [ -0.266733730000000, -1.520726810000000, -0.195270830000000 ] - [ -0.204083820000000, -0.204083820000000, -1.549133750000000 ]- # 6 (S) - [ -1.520726810000000, -0.266733730000000, 0.195270830000000 ] - [ -0.266733730000000, -1.520726810000000, 0.195270830000000 ] - [ 0.204083820000000, 0.204083820000000, -1.549133750000000 ]- # 7 (S) - [ -1.520726810000000, 0.266733730000000, 0.195270830000000 ] - [ 0.266733730000000, -1.520726810000000, -0.195270830000000 ] - [ 0.204083820000000, -0.204083820000000, -1.549133750000000 ]- # 8 (S) - [ -1.520726810000000, 0.266733730000000, -0.195270830000000 ] - [ 0.266733730000000, -1.520726810000000, 0.195270830000000 ] - [ -0.204083820000000, 0.204083820000000, -1.549133750000000 ]dielectric_constant: - [ 4.630192370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.630192370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.049979580000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0230338000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007052400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006158000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005608000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000072000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000021100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000054800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000035100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010450400000000, 0.0002447600000000, -0.0002294400000000 ] - [ 0.0003742000000000, -0.0002508100000000, 0.0000452400000000 ] - [ -0.0010461600000000, 0.0002436400000000, 0.0002295100000000 ] - [ 0.0003727400000000, -0.0002497800000000, -0.0000448500000000 ] - [ -0.0000326300000000, -0.0000092400000000, 0.0000040700000000 ] - [ 0.0000120200000000, 0.0000015900000000, -0.0000040100000000 ] - [ -0.0000326000000000, -0.0000091700000000, -0.0000042400000000 ] - [ 0.0000119400000000, 0.0000014600000000, 0.0000039400000000 ] - [ 0.0005585200000000, -0.0002763400000000, -0.0008825900000000 ] - [ 0.0005620400000000, -0.0002737500000000, 0.0008881600000000 ] - [ 0.0000918000000000, 0.0000501000000000, -0.0002251900000000 ] - [ 0.0000927200000000, 0.0000493600000000, 0.0002250400000000 ] - [ 0.0000075200000000, 0.0000045600000000, 0.0000015100000000 ] - [ 0.0000077700000000, 0.0000046500000000, -0.0000014500000000 ] - [ 0.0000068300000000, -0.0000022200000000, 0.0000088100000000 ] - [ 0.0000068100000000, -0.0000021800000000, -0.0000087500000000 ] - [ 0.0000400400000000, 0.0000151600000000, -0.0001180600000000 ] - [ 0.0000402100000000, -0.0000152000000000, 0.0000453100000000 ] - [ 0.0000400000000000, -0.0000151700000000, -0.0000451200000000 ] - [ 0.0000401600000000, 0.0000151300000000, 0.0001177000000000 ] - [ 0.0000400000000000, 0.0000151700000000, 0.0000451200000000 ] - [ 0.0000401600000000, -0.0000151300000000, -0.0001177000000000 ] - [ 0.0000400400000000, -0.0000151600000000, 0.0001180600000000 ] - [ 0.0000402100000000, 0.0000152000000000, -0.0000453100000000 ] - [ 0.0000075200000000, -0.0000045600000000, -0.0000015100000000 ] - [ 0.0000077700000000, -0.0000046500000000, 0.0000014500000000 ] - [ 0.0000068300000000, 0.0000022200000000, -0.0000088100000000 ] - [ 0.0000068100000000, 0.0000021800000000, 0.0000087500000000 ] - [ 0.0005585200000000, 0.0002763400000000, 0.0008825900000000 ] - [ 0.0005620400000000, 0.0002737500000000, -0.0008881600000000 ] - [ 0.0000918000000000, -0.0000501000000000, 0.0002251900000000 ] - [ 0.0000927200000000, -0.0000493600000000, -0.0002250400000000 ] - [ -0.0000326000000000, 0.0000091700000000, 0.0000042400000000 ] - [ 0.0000119400000000, -0.0000014600000000, -0.0000039400000000 ] - [ -0.0000326300000000, 0.0000092400000000, -0.0000040700000000 ] - [ 0.0000120200000000, -0.0000015900000000, 0.0000040100000000 ] - [ -0.0010461600000000, -0.0002436400000000, -0.0002295100000000 ] - [ 0.0003727400000000, 0.0002497800000000, 0.0000448500000000 ] - [ -0.0010450400000000, -0.0002447600000000, 0.0002294400000000 ] - [ 0.0003742000000000, 0.0002508100000000, -0.0000452400000000 ] - [ 0.0029910200000000, 0.0027844900000000, 0.0021225900000000 ] - [ 0.0030009700000000, -0.0027967400000000, 0.0021017300000000 ] - [ 0.0029910200000000, -0.0027844900000000, -0.0021225900000000 ] - [ 0.0030009700000000, 0.0027967400000000, -0.0021017300000000 ] - [ 0.0000083400000000, 0.0000015500000000, 0.0000027500000000 ] - [ 0.0000085400000000, -0.0000014300000000, 0.0000026700000000 ] - [ 0.0000083400000000, -0.0000015500000000, -0.0000027500000000 ] - [ 0.0000085400000000, 0.0000014300000000, -0.0000026700000000 ] - [ -0.0005738300000000, 0.0003290000000000, 0.0000001800000000 ] - [ 0.0003065100000000, -0.0003998100000000, 0.0000001900000000 ] - [ -0.0007258800000000, 0.0003156400000000, 0.0000002000000000 ] - [ 0.0002364200000000, -0.0001016700000000, -0.0000001200000000 ] - [ -0.0005738300000000, -0.0003290000000000, -0.0000001800000000 ] - [ 0.0003065100000000, 0.0003998100000000, -0.0000001900000000 ] - [ -0.0007258800000000, -0.0003156400000000, -0.0000002000000000 ] - [ 0.0002364200000000, 0.0001016700000000, 0.0000001200000000 ] - [ 0.0040402300000000, 0.0031135600000000, -0.0045137400000000 ] - [ -0.0008648600000000, 0.0003197500000000, -0.0004410800000000 ] - [ 0.0002978800000000, 0.0005351600000000, 0.0006590000000000 ] - [ -0.0009517100000000, -0.0006186600000000, -0.0000147000000000 ] - [ 0.0000031500000000, 0.0000162500000000, 0.0000072600000000 ] - [ 0.0000102800000000, 0.0000074900000000, 0.0000098000000000 ] - [ 0.0000073800000000, 0.0000117600000000, 0.0000088000000000 ] - [ 0.0000098100000000, 0.0000079400000000, 0.0000120700000000 ] - [ 0.0041181600000000, 0.0032398100000000, 0.0046480800000000 ] - [ -0.0008801000000000, 0.0002979000000000, 0.0004643400000000 ] - [ 0.0002779900000000, 0.0005182200000000, -0.0006360400000000 ] - [ -0.0009757900000000, -0.0006429900000000, 0.0000356800000000 ] - [ -0.0000152200000000, -0.0000021100000000, 0.0000153900000000 ] - [ -0.0000080300000000, -0.0000104800000000, 0.0000131200000000 ] - [ -0.0000110100000000, -0.0000066300000000, 0.0000139100000000 ] - [ -0.0000088700000000, -0.0000102700000000, 0.0000104900000000 ] - [ 0.0003538000000000, 0.0000025800000000, -0.0003109700000000 ] - [ -0.0002500900000000, 0.0001630100000000, 0.0000913500000000 ] - [ 0.0004458100000000, -0.0001288000000000, -0.0001856500000000 ] - [ -0.0001642200000000, 0.0000094800000000, 0.0000472400000000 ] - [ 0.0001095700000000, 0.0000176700000000, -0.0000029400000000 ] - [ -0.0000989500000000, -0.0000524600000000, 0.0000229100000000 ] - [ 0.0001219600000000, 0.0000841200000000, 0.0000590400000000 ] - [ -0.0000508100000000, -0.0000122500000000, -0.0000223600000000 ] - [ 0.0003347800000000, 0.0000214300000000, 0.0002874500000000 ] - [ -0.0002690500000000, 0.0001807400000000, -0.0001152900000000 ] - [ 0.0004271500000000, -0.0001099100000000, 0.0001619300000000 ] - [ -0.0001830800000000, 0.0000279500000000, -0.0000697400000000 ] - [ 0.0000914000000000, 0.0000358000000000, -0.0000196400000000 ] - [ -0.0001176800000000, -0.0000338400000000, -0.0000463300000000 ] - [ 0.0001034800000000, 0.0001024300000000, -0.0000817700000000 ] - [ -0.0000690300000000, 0.0000061700000000, -0.0000005300000000 ] - [ 0.0001095700000000, -0.0000176700000000, 0.0000029400000000 ] - [ -0.0000989500000000, 0.0000524600000000, -0.0000229100000000 ] - [ 0.0001219600000000, -0.0000841200000000, -0.0000590400000000 ] - [ -0.0000508100000000, 0.0000122500000000, 0.0000223600000000 ] - [ 0.0003538000000000, -0.0000025800000000, 0.0003109700000000 ] - [ -0.0002500900000000, -0.0001630100000000, -0.0000913500000000 ] - [ 0.0004458100000000, 0.0001288000000000, 0.0001856500000000 ] - [ -0.0001642200000000, -0.0000094800000000, -0.0000472400000000 ] - [ 0.0000914000000000, -0.0000358000000000, 0.0000196400000000 ] - [ -0.0001176800000000, 0.0000338400000000, 0.0000463300000000 ] - [ 0.0001034800000000, -0.0001024300000000, 0.0000817700000000 ] - [ -0.0000690300000000, -0.0000061700000000, 0.0000005300000000 ] - [ 0.0003347800000000, -0.0000214300000000, -0.0002874500000000 ] - [ -0.0002690500000000, -0.0001807400000000, 0.0001152900000000 ] - [ 0.0004271500000000, 0.0001099100000000, -0.0001619300000000 ] - [ -0.0001830800000000, -0.0000279500000000, 0.0000697400000000 ] - [ 0.0000031500000000, -0.0000162500000000, -0.0000072600000000 ] - [ 0.0000102800000000, -0.0000074900000000, -0.0000098000000000 ] - [ 0.0000073800000000, -0.0000117600000000, -0.0000088000000000 ] - [ 0.0000098100000000, -0.0000079400000000, -0.0000120700000000 ] - [ 0.0040402300000000, -0.0031135600000000, 0.0045137400000000 ] - [ -0.0008648600000000, -0.0003197500000000, 0.0004410800000000 ] - [ 0.0002978800000000, -0.0005351600000000, -0.0006590000000000 ] - [ -0.0009517100000000, 0.0006186600000000, 0.0000147000000000 ] - [ -0.0000152200000000, 0.0000021100000000, -0.0000153900000000 ] - [ -0.0000080300000000, 0.0000104800000000, -0.0000131200000000 ] - [ -0.0000110100000000, 0.0000066300000000, -0.0000139100000000 ] - [ -0.0000088700000000, 0.0000102700000000, -0.0000104900000000 ] - [ 0.0041181600000000, -0.0032398100000000, -0.0046480800000000 ] - [ -0.0008801000000000, -0.0002979000000000, -0.0004643400000000 ] - [ 0.0002779900000000, -0.0005182200000000, 0.0006360400000000 ] - [ -0.0009757900000000, 0.0006429900000000, -0.0000356800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0254279200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000417700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000417700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009348200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000801200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000688300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000688300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000561400000000 ] - [ 0.0002229400000000, -0.0006717900000000, 0.0003780800000000 ] - [ -0.0002064700000000, 0.0002130300000000, 0.0000079400000000 ] - [ -0.0002229400000000, 0.0006717900000000, 0.0003780800000000 ] - [ 0.0002064700000000, -0.0002130300000000, 0.0000079400000000 ] - [ 0.0000145900000000, 0.0000228900000000, 0.0001266700000000 ] - [ 0.0000143100000000, 0.0000229900000000, 0.0000903000000000 ] - [ -0.0000145900000000, -0.0000228900000000, 0.0001266700000000 ] - [ -0.0000143100000000, -0.0000229900000000, 0.0000903000000000 ] - [ -0.0006717900000000, 0.0002229400000000, 0.0003780800000000 ] - [ 0.0006717900000000, -0.0002229400000000, 0.0003780800000000 ] - [ 0.0002130300000000, -0.0002064700000000, 0.0000079400000000 ] - [ -0.0002130300000000, 0.0002064700000000, 0.0000079400000000 ] - [ 0.0000228900000000, 0.0000145900000000, 0.0001266700000000 ] - [ -0.0000228900000000, -0.0000145900000000, 0.0001266700000000 ] - [ 0.0000229900000000, 0.0000143100000000, 0.0000903000000000 ] - [ -0.0000229900000000, -0.0000143100000000, 0.0000903000000000 ] - [ -0.0000453700000000, -0.0000453700000000, 0.0000514400000000 ] - [ 0.0001186900000000, -0.0001186900000000, 0.0000525800000000 ] - [ -0.0001186900000000, 0.0001186900000000, 0.0000525800000000 ] - [ 0.0000453700000000, 0.0000453700000000, 0.0000514400000000 ] - [ 0.0001171300000000, 0.0001171300000000, 0.0000517300000000 ] - [ -0.0000451000000000, 0.0000451000000000, 0.0000528900000000 ] - [ 0.0000451000000000, -0.0000451000000000, 0.0000528900000000 ] - [ -0.0001171300000000, -0.0001171300000000, 0.0000517300000000 ] - [ -0.0000234500000000, 0.0000151200000000, 0.0001269400000000 ] - [ 0.0000234500000000, -0.0000151200000000, 0.0001269400000000 ] - [ -0.0000230300000000, 0.0000141800000000, 0.0000901200000000 ] - [ 0.0000230300000000, -0.0000141800000000, 0.0000901200000000 ] - [ 0.0006676600000000, 0.0002281100000000, 0.0003779700000000 ] - [ -0.0006676600000000, -0.0002281100000000, 0.0003779700000000 ] - [ -0.0002133700000000, -0.0002073100000000, 0.0000083800000000 ] - [ 0.0002133700000000, 0.0002073100000000, 0.0000083800000000 ] - [ 0.0000151200000000, -0.0000234500000000, 0.0001269400000000 ] - [ 0.0000141800000000, -0.0000230300000000, 0.0000901200000000 ] - [ -0.0000151200000000, 0.0000234500000000, 0.0001269400000000 ] - [ -0.0000141800000000, 0.0000230300000000, 0.0000901200000000 ] - [ 0.0002281100000000, 0.0006676600000000, 0.0003779700000000 ] - [ -0.0002073100000000, -0.0002133700000000, 0.0000083800000000 ] - [ -0.0002281100000000, -0.0006676600000000, 0.0003779700000000 ] - [ 0.0002073100000000, 0.0002133700000000, 0.0000083800000000 ] - [ -0.0012514900000000, -0.0012514900000000, -0.0042300700000000 ] - [ -0.0012602700000000, 0.0012602700000000, -0.0042401400000000 ] - [ 0.0012602700000000, -0.0012602700000000, -0.0042401400000000 ] - [ 0.0012514900000000, 0.0012514900000000, -0.0042300700000000 ] - [ 0.0000165300000000, 0.0000165300000000, 0.0003038200000000 ] - [ 0.0000168000000000, -0.0000168000000000, 0.0003035100000000 ] - [ -0.0000168000000000, 0.0000168000000000, 0.0003035100000000 ] - [ -0.0000165300000000, -0.0000165300000000, 0.0003038200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008670300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000259000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000259000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001976600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008591500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000282500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000282500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001981600000000 ] - [ -0.0039006100000000, -0.0039006100000000, 0.0084451500000000 ] - [ 0.0003181300000000, 0.0002511400000000, 0.0008210500000000 ] - [ 0.0002511400000000, 0.0003181300000000, 0.0008210500000000 ] - [ -0.0010270100000000, -0.0010270100000000, 0.0004358300000000 ] - [ -0.0000209800000000, -0.0000209800000000, -0.0001470100000000 ] - [ -0.0000034700000000, -0.0000161400000000, -0.0001358500000000 ] - [ -0.0000161400000000, -0.0000034700000000, -0.0001358500000000 ] - [ -0.0000019700000000, -0.0000019700000000, -0.0001259400000000 ] - [ 0.0039006100000000, 0.0039006100000000, 0.0084451500000000 ] - [ -0.0003181300000000, -0.0002511400000000, 0.0008210500000000 ] - [ -0.0002511400000000, -0.0003181300000000, 0.0008210500000000 ] - [ 0.0010270100000000, 0.0010270100000000, 0.0004358300000000 ] - [ 0.0000209800000000, 0.0000209800000000, -0.0001470100000000 ] - [ 0.0000034700000000, 0.0000161400000000, -0.0001358500000000 ] - [ 0.0000161400000000, 0.0000034700000000, -0.0001358500000000 ] - [ 0.0000019700000000, 0.0000019700000000, -0.0001259400000000 ] - [ -0.0000779100000000, 0.0000779100000000, -0.0007090400000000 ] - [ 0.0001374000000000, -0.0000966000000000, 0.0000430500000000 ] - [ 0.0000966000000000, -0.0001374000000000, 0.0000430500000000 ] - [ -0.0000087200000000, 0.0000087200000000, -0.0001369800000000 ] - [ 0.0000976200000000, -0.0000976200000000, -0.0002382100000000 ] - [ -0.0000092100000000, -0.0000281000000000, -0.0001554100000000 ] - [ 0.0000281000000000, 0.0000092100000000, -0.0001554100000000 ] - [ 0.0000010900000000, -0.0000010900000000, -0.0000735400000000 ] - [ 0.0000779100000000, -0.0000779100000000, -0.0007090400000000 ] - [ -0.0001374000000000, 0.0000966000000000, 0.0000430500000000 ] - [ -0.0000966000000000, 0.0001374000000000, 0.0000430500000000 ] - [ 0.0000087200000000, -0.0000087200000000, -0.0001369800000000 ] - [ -0.0000976200000000, 0.0000976200000000, -0.0002382100000000 ] - [ 0.0000092100000000, 0.0000281000000000, -0.0001554100000000 ] - [ -0.0000281000000000, -0.0000092100000000, -0.0001554100000000 ] - [ -0.0000010900000000, 0.0000010900000000, -0.0000735400000000 ] - [ -0.0000808700000000, -0.0000808700000000, -0.0002170300000000 ] - [ 0.0000284300000000, -0.0000097700000000, -0.0001317900000000 ] - [ -0.0000097700000000, 0.0000284300000000, -0.0001317900000000 ] - [ 0.0000168300000000, 0.0000168300000000, -0.0000503900000000 ] - [ 0.0000944400000000, 0.0000944400000000, -0.0006788300000000 ] - [ -0.0001190100000000, -0.0000799800000000, 0.0000651300000000 ] - [ -0.0000799800000000, -0.0001190100000000, 0.0000651300000000 ] - [ 0.0000267400000000, 0.0000267400000000, -0.0001147300000000 ] - [ 0.0000808700000000, 0.0000808700000000, -0.0002170300000000 ] - [ -0.0000284300000000, 0.0000097700000000, -0.0001317900000000 ] - [ 0.0000097700000000, -0.0000284300000000, -0.0001317900000000 ] - [ -0.0000168300000000, -0.0000168300000000, -0.0000503900000000 ] - [ -0.0000944400000000, -0.0000944400000000, -0.0006788300000000 ] - [ 0.0001190100000000, 0.0000799800000000, 0.0000651300000000 ] - [ 0.0000799800000000, 0.0001190100000000, 0.0000651300000000 ] - [ -0.0000267400000000, -0.0000267400000000, -0.0001147300000000 ] - [ 0.0000390800000000, -0.0000390800000000, -0.0001693900000000 ] - [ 0.0000212000000000, -0.0000339900000000, -0.0001586000000000 ] - [ 0.0000339900000000, -0.0000212000000000, -0.0001586000000000 ] - [ 0.0000198800000000, -0.0000198800000000, -0.0001481500000000 ] - [ 0.0037750700000000, -0.0037750700000000, 0.0083516400000000 ] - [ -0.0003008300000000, 0.0002325700000000, 0.0007981800000000 ] - [ -0.0002325700000000, 0.0003008300000000, 0.0007981800000000 ] - [ 0.0010475200000000, -0.0010475200000000, 0.0004140300000000 ] - [ -0.0000390800000000, 0.0000390800000000, -0.0001693900000000 ] - [ -0.0000212000000000, 0.0000339900000000, -0.0001586000000000 ] - [ -0.0000339900000000, 0.0000212000000000, -0.0001586000000000 ] - [ -0.0000198800000000, 0.0000198800000000, -0.0001481500000000 ] - [ -0.0037750700000000, 0.0037750700000000, 0.0083516400000000 ] - [ 0.0003008300000000, -0.0002325700000000, 0.0007981800000000 ] - [ 0.0002325700000000, -0.0003008300000000, 0.0007981800000000 ] - [ -0.0010475200000000, 0.0010475200000000, 0.0004140300000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010455200000000, -0.0002754300000000, 0.0002260700000000 ] - [ 0.0003741600000000, 0.0000494700000000, -0.0002074500000000 ] - [ -0.0010457600000000, -0.0002751800000000, -0.0002250500000000 ] - [ 0.0003726900000000, 0.0000495300000000, 0.0002063900000000 ] - [ -0.0000326400000000, 0.0000043200000000, 0.0000149400000000 ] - [ 0.0000119300000000, -0.0000024300000000, 0.0000143400000000 ] - [ -0.0000325600000000, 0.0000043700000000, -0.0000146600000000 ] - [ 0.0000119700000000, -0.0000024000000000, -0.0000141500000000 ] - [ -0.0349888600000000, 0.0000002200000000, 0.0000540000000000 ] - [ 0.0004370400000000, -0.0001926600000000, 0.0000006100000000 ] - [ -0.0000525800000000, 0.0001922000000000, -0.0000005300000000 ] - [ 0.0001212000000000, -0.0000002200000000, -0.0000002900000000 ] - [ -0.0000118700000000, -0.0000002000000000, 0.0000001300000000 ] - [ 0.0000100500000000, -0.0000037000000000, 0.0000001900000000 ] - [ -0.0000142800000000, 0.0000032900000000, 0.0000001800000000 ] - [ 0.0000079300000000, -0.0000003200000000, 0.0000001200000000 ] - [ 0.0004740200000000, -0.0007920700000000, -0.0005200200000000 ] - [ 0.0004759400000000, 0.0005092100000000, -0.0000417100000000 ] - [ 0.0004746300000000, 0.0005067700000000, 0.0000450200000000 ] - [ 0.0004764900000000, -0.0007951900000000, 0.0005157800000000 ] - [ 0.0000026000000000, -0.0000007400000000, -0.0000012400000000 ] - [ 0.0000027600000000, -0.0000009000000000, 0.0000045900000000 ] - [ 0.0000027000000000, -0.0000008500000000, -0.0000041800000000 ] - [ 0.0000027400000000, -0.0000007000000000, 0.0000016600000000 ] - [ 0.0005590200000000, -0.0002464300000000, -0.0006677500000000 ] - [ 0.0005615200000000, -0.0002426100000000, 0.0006717600000000 ] - [ 0.0000919400000000, 0.0002503100000000, 0.0002134000000000 ] - [ 0.0000924800000000, 0.0002497500000000, -0.0002131200000000 ] - [ 0.0000076000000000, 0.0000090400000000, 0.0000233000000000 ] - [ 0.0000077500000000, 0.0000090500000000, -0.0000229600000000 ] - [ 0.0000067200000000, -0.0000018300000000, 0.0000231100000000 ] - [ 0.0000068600000000, -0.0000018100000000, -0.0000229300000000 ] - [ -0.0000378000000000, 0.0001306500000000, 0.0000711000000000 ] - [ 0.0001531800000000, -0.0001309300000000, 0.0001484100000000 ] - [ 0.0001528700000000, -0.0001307200000000, -0.0001486200000000 ] - [ -0.0000373000000000, 0.0001301300000000, -0.0000705200000000 ] - [ -0.0000378200000000, -0.0000809200000000, 0.0001961400000000 ] - [ 0.0001531700000000, 0.0000799900000000, -0.0001356400000000 ] - [ 0.0001528700000000, 0.0000800700000000, 0.0001354600000000 ] - [ -0.0000371600000000, -0.0000801100000000, -0.0001954700000000 ] - [ 0.0000536000000000, -0.0001623800000000, 0.0000003900000000 ] - [ 0.0000027400000000, -0.0000551200000000, -0.0000000300000000 ] - [ -0.0005077400000000, 0.0003210600000000, 0.0000003200000000 ] - [ 0.0000539900000000, 0.0000284700000000, 0.0000001700000000 ] - [ -0.0003188300000000, -0.0001623400000000, 0.0000000300000000 ] - [ 0.0002650600000000, 0.0003210900000000, 0.0000006200000000 ] - [ -0.0001924500000000, -0.0000551200000000, 0.0000001300000000 ] - [ 0.0000983700000000, 0.0000284600000000, 0.0000000000000000 ] - [ 0.0032106800000000, 0.0021294200000000, 0.0030255000000000 ] - [ 0.0032186600000000, 0.0021017300000000, -0.0030350300000000 ] - [ 0.0002644800000000, -0.0001978300000000, -0.0000401500000000 ] - [ 0.0002652200000000, -0.0001960800000000, 0.0000396300000000 ] - [ 0.0000798500000000, -0.0000798100000000, 0.0000347800000000 ] - [ 0.0000798400000000, -0.0000800700000000, -0.0000335900000000 ] - [ 0.0000036700000000, 0.0000568800000000, -0.0001121800000000 ] - [ 0.0000041100000000, 0.0000566800000000, 0.0001130200000000 ] - [ -0.0040959100000000, 0.0011698500000000, 0.0013019300000000 ] - [ 0.0004596500000000, -0.0003185700000000, -0.0002431500000000 ] - [ -0.0040997100000000, 0.0011783800000000, -0.0013094700000000 ] - [ 0.0004633400000000, -0.0003208100000000, 0.0002450000000000 ] - [ -0.0001588300000000, -0.0000904400000000, -0.0000389800000000 ] - [ 0.0000967300000000, 0.0000521800000000, 0.0000598200000000 ] - [ -0.0001587600000000, -0.0000902200000000, 0.0000397200000000 ] - [ 0.0000971000000000, 0.0000525800000000, -0.0000584300000000 ] - [ 0.0067390800000000, -0.0073443100000000, 0.0055598600000000 ] - [ -0.0008692300000000, -0.0004394700000000, 0.0002554000000000 ] - [ 0.0000005300000000, -0.0001266600000000, 0.0000267300000000 ] - [ -0.0002131200000000, 0.0002260800000000, -0.0000891900000000 ] - [ 0.0000006700000000, 0.0000203200000000, 0.0000212000000000 ] - [ 0.0000024500000000, 0.0000262700000000, 0.0000045300000000 ] - [ 0.0000217900000000, 0.0000068500000000, 0.0000251300000000 ] - [ 0.0000015600000000, -0.0000098600000000, 0.0000076800000000 ] - [ -0.0000181600000000, -0.0001455700000000, -0.0000030000000000 ] - [ -0.0002317200000000, 0.0002095700000000, 0.0001132200000000 ] - [ 0.0068671800000000, -0.0075477100000000, -0.0057523500000000 ] - [ -0.0008849700000000, -0.0004583100000000, -0.0002283700000000 ] - [ 0.0000032200000000, -0.0000111500000000, -0.0000027600000000 ] - [ -0.0000166500000000, -0.0000281900000000, 0.0000148700000000 ] - [ -0.0000175600000000, 0.0000023400000000, 0.0000014200000000 ] - [ -0.0000160700000000, 0.0000083400000000, 0.0000177300000000 ] - [ 0.0108937000000000, 0.0068322600000000, 0.0059887100000000 ] - [ -0.0003630100000000, 0.0003031500000000, 0.0002237700000000 ] - [ 0.0008440900000000, -0.0003974500000000, -0.0002283800000000 ] - [ -0.0003198200000000, 0.0000034000000000, 0.0000350300000000 ] - [ 0.0000347100000000, 0.0000057500000000, -0.0000105200000000 ] - [ -0.0000108300000000, -0.0000203900000000, -0.0000142900000000 ] - [ 0.0000431200000000, -0.0000002400000000, -0.0000069700000000 ] - [ -0.0000183200000000, -0.0000100400000000, -0.0000100600000000 ] - [ 0.0008275100000000, -0.0003805200000000, 0.0002054400000000 ] - [ -0.0003358900000000, 0.0000217400000000, -0.0000578400000000 ] - [ 0.0107813600000000, 0.0066532000000000, -0.0058352200000000 ] - [ -0.0003840100000000, 0.0003239000000000, -0.0002488500000000 ] - [ 0.0000248500000000, 0.0000181500000000, -0.0000163500000000 ] - [ -0.0000366200000000, 0.0000085400000000, -0.0000132600000000 ] - [ 0.0000167600000000, 0.0000243000000000, -0.0000129500000000 ] - [ -0.0000293600000000, -0.0000024100000000, -0.0000093500000000 ] - [ 0.0002367200000000, -0.0011057400000000, -0.0010699000000000 ] - [ -0.0000420800000000, 0.0000024300000000, 0.0000145700000000 ] - [ 0.0007297300000000, 0.0002899100000000, 0.0002499000000000 ] - [ -0.0003067700000000, 0.0000030700000000, -0.0000221300000000 ] - [ 0.0000938600000000, -0.0000175000000000, 0.0001026300000000 ] - [ -0.0000515000000000, 0.0000202200000000, -0.0000570900000000 ] - [ 0.0001350900000000, 0.0000479300000000, 0.0000403800000000 ] - [ -0.0001193100000000, -0.0000247200000000, 0.0000457100000000 ] - [ 0.0007124900000000, 0.0002709700000000, -0.0002281700000000 ] - [ -0.0003233200000000, -0.0000156900000000, 0.0000458300000000 ] - [ 0.0002182600000000, -0.0011242900000000, 0.0010932600000000 ] - [ -0.0000611000000000, -0.0000156300000000, 0.0000081700000000 ] - [ 0.0001172500000000, 0.0000297700000000, -0.0000176100000000 ] - [ -0.0001380200000000, -0.0000425700000000, -0.0000237500000000 ] - [ 0.0000756200000000, -0.0000356100000000, -0.0000798500000000 ] - [ -0.0000699100000000, 0.0000018300000000, 0.0000794300000000 ] - [ 0.0000313100000000, -0.0001473200000000, 0.0000911200000000 ] - [ -0.0000355500000000, -0.0000343200000000, -0.0000938500000000 ] - [ -0.0000374900000000, 0.0000642700000000, -0.0000048900000000 ] - [ 0.0000285400000000, 0.0000224700000000, 0.0000617200000000 ] - [ 0.0000214800000000, 0.0003179000000000, -0.0002615000000000 ] - [ -0.0001353800000000, -0.0000201000000000, 0.0000765500000000 ] - [ 0.0002720100000000, -0.0006240100000000, -0.0006412400000000 ] - [ -0.0008469700000000, -0.0000231200000000, 0.0006229400000000 ] - [ -0.0000559400000000, 0.0000826600000000, -0.0000185400000000 ] - [ 0.0000102800000000, 0.0000405400000000, -0.0000854300000000 ] - [ 0.0000128800000000, -0.0001289700000000, -0.0001144900000000 ] - [ -0.0000536000000000, -0.0000162400000000, 0.0000705200000000 ] - [ 0.0002521700000000, -0.0006053400000000, 0.0006190600000000 ] - [ -0.0008731400000000, -0.0000067300000000, -0.0006543100000000 ] - [ 0.0000028700000000, 0.0003356700000000, 0.0002386000000000 ] - [ -0.0001532300000000, -0.0000015800000000, -0.0000990800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002307400000000, -0.0008828300000000, 0.0003762200000000 ] - [ 0.0000453100000000, -0.0002255200000000, 0.0000075100000000 ] - [ 0.0002307400000000, 0.0008828300000000, 0.0003762200000000 ] - [ -0.0000453100000000, 0.0002255200000000, 0.0000075100000000 ] - [ 0.0000039200000000, 0.0000015500000000, 0.0001265200000000 ] - [ -0.0000040900000000, 0.0000088800000000, 0.0000897400000000 ] - [ -0.0000039200000000, -0.0000015500000000, 0.0001265200000000 ] - [ 0.0000040900000000, -0.0000088800000000, 0.0000897400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0294525400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005307600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005306500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004305000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001755400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001702500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001703400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001649300000000 ] - [ 0.0000438800000000, -0.0005174700000000, -0.0011396400000000 ] - [ 0.0005184600000000, 0.0000428300000000, -0.0011397500000000 ] - [ -0.0005184600000000, -0.0000428300000000, -0.0011397500000000 ] - [ -0.0000438800000000, 0.0005174700000000, -0.0011396400000000 ] - [ -0.0000044100000000, -0.0000012100000000, 0.0001694300000000 ] - [ 0.0000014300000000, -0.0000042900000000, 0.0001693700000000 ] - [ -0.0000014300000000, 0.0000042900000000, 0.0001693700000000 ] - [ 0.0000044100000000, 0.0000012100000000, 0.0001694300000000 ] - [ -0.0008879800000000, 0.0002282300000000, 0.0003790500000000 ] - [ 0.0008879800000000, -0.0002282300000000, 0.0003790500000000 ] - [ -0.0002247900000000, -0.0000445100000000, 0.0000081600000000 ] - [ 0.0002247900000000, 0.0000445100000000, 0.0000081600000000 ] - [ 0.0000013900000000, -0.0000040900000000, 0.0001265500000000 ] - [ -0.0000013900000000, 0.0000040900000000, 0.0001265500000000 ] - [ 0.0000087300000000, 0.0000039400000000, 0.0000898300000000 ] - [ -0.0000087300000000, -0.0000039400000000, 0.0000898300000000 ] - [ -0.0001963900000000, 0.0001488600000000, 0.0001646600000000 ] - [ 0.0001351400000000, -0.0000704500000000, 0.0001639700000000 ] - [ -0.0001351400000000, 0.0000704500000000, 0.0001639700000000 ] - [ 0.0001963900000000, -0.0001488600000000, 0.0001646600000000 ] - [ -0.0000708700000000, -0.0001357500000000, 0.0001649800000000 ] - [ -0.0001482000000000, -0.0001952000000000, 0.0001639500000000 ] - [ 0.0001482000000000, 0.0001952000000000, 0.0001639500000000 ] - [ 0.0000708700000000, 0.0001357500000000, 0.0001649800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003418100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000575000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002183000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000489700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003403300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002191700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000578500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000487700000000 ] - [ 0.0027342900000000, 0.0017638700000000, 0.0026442900000000 ] - [ -0.0027342900000000, -0.0017638700000000, 0.0026442900000000 ] - [ -0.0001935100000000, -0.0003306300000000, -0.0002750300000000 ] - [ 0.0001935100000000, 0.0003306300000000, -0.0002750300000000 ] - [ -0.0000688300000000, 0.0000375500000000, 0.0004895800000000 ] - [ 0.0000688300000000, -0.0000375500000000, 0.0004895800000000 ] - [ -0.0001144300000000, 0.0000702900000000, 0.0004709800000000 ] - [ 0.0001144300000000, -0.0000702900000000, 0.0004709800000000 ] - [ -0.0017407600000000, 0.0027500600000000, 0.0026525100000000 ] - [ 0.0003288800000000, -0.0001931500000000, -0.0002736500000000 ] - [ 0.0017407600000000, -0.0027500600000000, 0.0026525100000000 ] - [ -0.0003288800000000, 0.0001931500000000, -0.0002736500000000 ] - [ -0.0000372300000000, -0.0000687700000000, 0.0004888500000000 ] - [ -0.0000698500000000, -0.0001139000000000, 0.0004716500000000 ] - [ 0.0000372300000000, 0.0000687700000000, 0.0004888500000000 ] - [ 0.0000698500000000, 0.0001139000000000, 0.0004716500000000 ] - [ 0.0055365600000000, -0.0065912400000000, 0.0058352200000000 ] - [ 0.0005345500000000, 0.0006888200000000, 0.0004000900000000 ] - [ 0.0001057800000000, -0.0000960300000000, 0.0003412100000000 ] - [ 0.0000879000000000, -0.0003591900000000, 0.0002506800000000 ] - [ -0.0000101900000000, -0.0000283500000000, -0.0002295000000000 ] - [ -0.0000378500000000, -0.0000218500000000, -0.0002258400000000 ] - [ -0.0000031200000000, -0.0000343200000000, -0.0002276000000000 ] - [ -0.0000441200000000, -0.0000132800000000, -0.0002198900000000 ] - [ -0.0001057800000000, 0.0000960300000000, 0.0003412100000000 ] - [ -0.0000879000000000, 0.0003591900000000, 0.0002506800000000 ] - [ -0.0055365600000000, 0.0065912400000000, 0.0058352200000000 ] - [ -0.0005345500000000, -0.0006888200000000, 0.0004000900000000 ] - [ 0.0000031200000000, 0.0000343200000000, -0.0002276000000000 ] - [ 0.0000441200000000, 0.0000132800000000, -0.0002198900000000 ] - [ 0.0000101900000000, 0.0000283500000000, -0.0002295000000000 ] - [ 0.0000378500000000, 0.0000218500000000, -0.0002258400000000 ] - [ 0.0067430300000000, 0.0056995500000000, 0.0059018800000000 ] - [ 0.0001119900000000, 0.0000911600000000, 0.0003249400000000 ] - [ -0.0006743500000000, 0.0005224400000000, 0.0003839700000000 ] - [ 0.0003724100000000, 0.0000743000000000, 0.0002346600000000 ] - [ 0.0000412900000000, -0.0000241400000000, -0.0002452100000000 ] - [ 0.0000470800000000, -0.0000162500000000, -0.0002424000000000 ] - [ 0.0000353100000000, -0.0000519200000000, -0.0002410100000000 ] - [ 0.0000252800000000, -0.0000584500000000, -0.0002351400000000 ] - [ 0.0006743500000000, -0.0005224400000000, 0.0003839700000000 ] - [ -0.0003724100000000, -0.0000743000000000, 0.0002346600000000 ] - [ -0.0067430300000000, -0.0056995500000000, 0.0059018800000000 ] - [ -0.0001119900000000, -0.0000911600000000, 0.0003249400000000 ] - [ -0.0000353100000000, 0.0000519200000000, -0.0002410100000000 ] - [ -0.0000252800000000, 0.0000584500000000, -0.0002351400000000 ] - [ -0.0000412900000000, 0.0000241400000000, -0.0002452100000000 ] - [ -0.0000470800000000, 0.0000162500000000, -0.0002424000000000 ] - [ -0.0000103000000000, -0.0004116400000000, -0.0005406500000000 ] - [ 0.0000986700000000, 0.0000616600000000, 0.0000897800000000 ] - [ -0.0003444000000000, 0.0003717500000000, -0.0006200700000000 ] - [ 0.0003435600000000, 0.0000629600000000, 0.0000524400000000 ] - [ -0.0000246300000000, 0.0000513500000000, -0.0002124400000000 ] - [ -0.0000137000000000, 0.0000430200000000, -0.0001731700000000 ] - [ -0.0000333800000000, -0.0000924000000000, -0.0002434600000000 ] - [ -0.0000322600000000, -0.0001084100000000, -0.0002546600000000 ] - [ 0.0003444000000000, -0.0003717500000000, -0.0006200700000000 ] - [ -0.0003435600000000, -0.0000629600000000, 0.0000524400000000 ] - [ 0.0000103000000000, 0.0004116400000000, -0.0005406500000000 ] - [ -0.0000986700000000, -0.0000616600000000, 0.0000897800000000 ] - [ 0.0000333800000000, 0.0000924000000000, -0.0002434600000000 ] - [ 0.0000322600000000, 0.0001084100000000, -0.0002546600000000 ] - [ 0.0000246300000000, -0.0000513500000000, -0.0002124400000000 ] - [ 0.0000137000000000, -0.0000430200000000, -0.0001731700000000 ] - [ 0.0001222300000000, -0.0000468200000000, -0.0002700700000000 ] - [ -0.0000298400000000, -0.0000263100000000, -0.0001878200000000 ] - [ 0.0001063900000000, -0.0000477100000000, -0.0002591900000000 ] - [ -0.0000386400000000, -0.0000383800000000, -0.0002281000000000 ] - [ -0.0000489400000000, 0.0003309500000000, 0.0000368100000000 ] - [ -0.0000487900000000, 0.0000848000000000, 0.0000744900000000 ] - [ -0.0003550900000000, -0.0003587800000000, -0.0006315200000000 ] - [ 0.0004319500000000, -0.0000215100000000, -0.0005628000000000 ] - [ -0.0001063900000000, 0.0000477100000000, -0.0002591900000000 ] - [ 0.0000386400000000, 0.0000383800000000, -0.0002281000000000 ] - [ -0.0001222300000000, 0.0000468200000000, -0.0002700700000000 ] - [ 0.0000298400000000, 0.0000263100000000, -0.0001878200000000 ] - [ 0.0003550900000000, 0.0003587800000000, -0.0006315200000000 ] - [ -0.0004319500000000, 0.0000215100000000, -0.0005628000000000 ] - [ 0.0000489400000000, -0.0003309500000000, 0.0000368100000000 ] - [ 0.0000487900000000, -0.0000848000000000, 0.0000744900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0029996100000000, 0.0027999500000000, -0.0012501800000000 ] - [ 0.0029919600000000, -0.0027801000000000, -0.0012615200000000 ] - [ 0.0029996100000000, -0.0027999500000000, 0.0012501800000000 ] - [ 0.0029919600000000, 0.0027801000000000, 0.0012615200000000 ] - [ 0.0000086000000000, 0.0000014900000000, 0.0000166700000000 ] - [ 0.0000086200000000, -0.0000015400000000, 0.0000167000000000 ] - [ 0.0000086000000000, -0.0000014900000000, -0.0000166700000000 ] - [ 0.0000086200000000, 0.0000015400000000, -0.0000167000000000 ] - [ 0.0032186200000000, -0.0011693100000000, 0.0027534300000000 ] - [ 0.0032097900000000, -0.0011791700000000, -0.0027302300000000 ] - [ 0.0002643200000000, 0.0003182800000000, -0.0001923600000000 ] - [ 0.0002641300000000, 0.0003205600000000, 0.0001941200000000 ] - [ 0.0000793100000000, 0.0000902000000000, -0.0000687700000000 ] - [ 0.0000792200000000, 0.0000900900000000, 0.0000686300000000 ] - [ 0.0000030700000000, -0.0000526400000000, -0.0001142800000000 ] - [ 0.0000033700000000, -0.0000526300000000, 0.0001142200000000 ] - [ -0.0040988100000000, 0.0021200300000000, 0.0017566100000000 ] - [ 0.0004588600000000, -0.0001944300000000, -0.0003274100000000 ] - [ -0.0040965900000000, 0.0021118600000000, -0.0017480900000000 ] - [ 0.0004629100000000, -0.0001988600000000, 0.0003324800000000 ] - [ -0.0001589700000000, -0.0000796700000000, 0.0000374100000000 ] - [ 0.0000964100000000, 0.0000570100000000, 0.0000703700000000 ] - [ -0.0001589900000000, -0.0000799100000000, -0.0000374300000000 ] - [ 0.0000964900000000, 0.0000571200000000, -0.0000703400000000 ] - [ -0.0005743900000000, -0.0003290700000000, -0.0000005300000000 ] - [ 0.0003071000000000, -0.0003157500000000, 0.0000004100000000 ] - [ -0.0007268000000000, 0.0003998700000000, 0.0000001300000000 ] - [ 0.0002348100000000, 0.0001018000000000, 0.0000001700000000 ] - [ -0.0005743900000000, 0.0003290700000000, 0.0000005300000000 ] - [ 0.0003071000000000, 0.0003157500000000, -0.0000004100000000 ] - [ -0.0007268000000000, -0.0003998700000000, -0.0000001300000000 ] - [ 0.0002348100000000, -0.0001018000000000, -0.0000001700000000 ] - [ -0.0001589900000000, 0.0000799100000000, 0.0000374300000000 ] - [ 0.0000964900000000, -0.0000571200000000, 0.0000703400000000 ] - [ -0.0001589700000000, 0.0000796700000000, -0.0000374100000000 ] - [ 0.0000964100000000, -0.0000570100000000, -0.0000703700000000 ] - [ -0.0040965900000000, -0.0021118600000000, 0.0017480900000000 ] - [ 0.0004629100000000, 0.0001988600000000, -0.0003324800000000 ] - [ -0.0040988100000000, -0.0021200300000000, -0.0017566100000000 ] - [ 0.0004588600000000, 0.0001944300000000, 0.0003274100000000 ] - [ 0.0000793100000000, -0.0000902000000000, 0.0000687700000000 ] - [ 0.0000792200000000, -0.0000900900000000, -0.0000686300000000 ] - [ 0.0000030700000000, 0.0000526400000000, 0.0001142800000000 ] - [ 0.0000033700000000, 0.0000526300000000, -0.0001142200000000 ] - [ 0.0032186200000000, 0.0011693100000000, -0.0027534300000000 ] - [ 0.0032097900000000, 0.0011791700000000, 0.0027302300000000 ] - [ 0.0002643200000000, -0.0003182800000000, 0.0001923600000000 ] - [ 0.0002641300000000, -0.0003205600000000, -0.0001941200000000 ] - [ -0.1845260900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0062273900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014628600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011866400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001382800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001909200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002350700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000557300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007827400000000, -0.0004013500000000, 0.0016268700000000 ] - [ 0.0007825500000000, 0.0004038000000000, -0.0002119400000000 ] - [ 0.0007858200000000, 0.0003997700000000, 0.0002197700000000 ] - [ 0.0007857100000000, -0.0004022200000000, -0.0016310800000000 ] - [ 0.0007858200000000, -0.0003997700000000, -0.0002197700000000 ] - [ 0.0007857100000000, 0.0004022200000000, 0.0016310800000000 ] - [ 0.0007827400000000, 0.0004013500000000, -0.0016268700000000 ] - [ 0.0007825500000000, -0.0004038000000000, 0.0002119400000000 ] - [ 0.0452190600000000, 0.0325468600000000, 0.0317476200000000 ] - [ -0.0032880500000000, -0.0001144200000000, -0.0000030700000000 ] - [ 0.0013465300000000, 0.0002813000000000, -0.0006672000000000 ] - [ -0.0007889400000000, -0.0004845600000000, -0.0002600500000000 ] - [ 0.0000791500000000, -0.0000177100000000, 0.0000228700000000 ] - [ -0.0000541300000000, -0.0000263700000000, -0.0000309200000000 ] - [ 0.0000993200000000, 0.0000204500000000, 0.0000633700000000 ] - [ -0.0000522200000000, 0.0000302400000000, 0.0000086700000000 ] - [ -0.0008085000000000, -0.0005066300000000, 0.0002800500000000 ] - [ 0.0013311300000000, 0.0002559300000000, 0.0006878600000000 ] - [ -0.0033231800000000, -0.0001266500000000, 0.0000191700000000 ] - [ 0.0445815700000000, 0.0315156800000000, -0.0307034500000000 ] - [ -0.0000703300000000, 0.0000118400000000, 0.0000140500000000 ] - [ 0.0000808100000000, 0.0000021000000000, -0.0000409700000000 ] - [ -0.0000724300000000, -0.0000446100000000, 0.0000536200000000 ] - [ 0.0000607200000000, -0.0000357100000000, -0.0000001500000000 ] - [ -0.0006133100000000, -0.0000158400000000, -0.0004436100000000 ] - [ -0.0002667600000000, -0.0000638000000000, 0.0003490900000000 ] - [ -0.0001888300000000, -0.0001248400000000, -0.0001008900000000 ] - [ -0.0002933800000000, -0.0009278300000000, 0.0015249600000000 ] - [ -0.0000099200000000, -0.0000221900000000, -0.0001566200000000 ] - [ 0.0000996400000000, -0.0001978600000000, -0.0003452500000000 ] - [ -0.0002718600000000, 0.0000846500000000, 0.0003396100000000 ] - [ 0.0000777700000000, -0.0000707600000000, -0.0003259000000000 ] - [ -0.0003131700000000, -0.0009072100000000, -0.0015447500000000 ] - [ -0.0002088400000000, -0.0001059400000000, 0.0000746400000000 ] - [ -0.0002940900000000, -0.0000358700000000, -0.0003893900000000 ] - [ -0.0006374400000000, 0.0000056300000000, 0.0004229600000000 ] - [ 0.0000592200000000, -0.0000517000000000, 0.0003025200000000 ] - [ -0.0002906200000000, 0.0001024000000000, -0.0003618500000000 ] - [ 0.0000816800000000, -0.0001788700000000, 0.0003227300000000 ] - [ -0.0000292800000000, -0.0000035100000000, 0.0001327900000000 ] - [ -0.0002718600000000, -0.0000846500000000, -0.0003396100000000 ] - [ 0.0000777700000000, 0.0000707600000000, 0.0003259000000000 ] - [ -0.0000099200000000, 0.0000221900000000, 0.0001566200000000 ] - [ 0.0000996400000000, 0.0001978600000000, 0.0003452500000000 ] - [ -0.0001888300000000, 0.0001248400000000, 0.0001008900000000 ] - [ -0.0002933800000000, 0.0009278300000000, -0.0015249600000000 ] - [ -0.0006133100000000, 0.0000158400000000, 0.0004436100000000 ] - [ -0.0002667600000000, 0.0000638000000000, -0.0003490900000000 ] - [ 0.0000816800000000, 0.0001788700000000, -0.0003227300000000 ] - [ -0.0000292800000000, 0.0000035100000000, -0.0001327900000000 ] - [ 0.0000592200000000, 0.0000517000000000, -0.0003025200000000 ] - [ -0.0002906200000000, -0.0001024000000000, 0.0003618500000000 ] - [ -0.0002940900000000, 0.0000358700000000, 0.0003893900000000 ] - [ -0.0006374400000000, -0.0000056300000000, -0.0004229600000000 ] - [ -0.0003131700000000, 0.0009072100000000, 0.0015447500000000 ] - [ -0.0002088400000000, 0.0001059400000000, -0.0000746400000000 ] - [ 0.0000993200000000, -0.0000204500000000, -0.0000633700000000 ] - [ -0.0000522200000000, -0.0000302400000000, -0.0000086700000000 ] - [ 0.0000791500000000, 0.0000177100000000, -0.0000228700000000 ] - [ -0.0000541300000000, 0.0000263700000000, 0.0000309200000000 ] - [ 0.0013465300000000, -0.0002813000000000, 0.0006672000000000 ] - [ -0.0007889400000000, 0.0004845600000000, 0.0002600500000000 ] - [ 0.0452190600000000, -0.0325468600000000, -0.0317476200000000 ] - [ -0.0032880500000000, 0.0001144200000000, 0.0000030700000000 ] - [ -0.0000724300000000, 0.0000446100000000, -0.0000536200000000 ] - [ 0.0000607200000000, 0.0000357100000000, 0.0000001500000000 ] - [ -0.0000703300000000, -0.0000118400000000, -0.0000140500000000 ] - [ 0.0000808100000000, -0.0000021000000000, 0.0000409700000000 ] - [ -0.0033231800000000, 0.0001266500000000, -0.0000191700000000 ] - [ 0.0445815700000000, -0.0315156800000000, 0.0307034500000000 ] - [ -0.0008085000000000, 0.0005066300000000, -0.0002800500000000 ] - [ 0.0013311300000000, -0.0002559300000000, -0.0006878600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0021164100000000, 0.0021164100000000, -0.0042355600000000 ] - [ 0.0021078100000000, -0.0021078100000000, -0.0042348200000000 ] - [ -0.0021078100000000, 0.0021078100000000, -0.0042348200000000 ] - [ -0.0021164100000000, -0.0021164100000000, -0.0042355600000000 ] - [ 0.0000025000000000, 0.0000025000000000, 0.0003036500000000 ] - [ 0.0000025100000000, -0.0000025100000000, 0.0003036800000000 ] - [ -0.0000025100000000, 0.0000025100000000, 0.0003036800000000 ] - [ -0.0000025000000000, -0.0000025000000000, 0.0003036500000000 ] - [ 0.0030387500000000, -0.0013006600000000, 0.0026531300000000 ] - [ -0.0030387500000000, 0.0013006600000000, 0.0026531300000000 ] - [ -0.0000393700000000, 0.0002426700000000, -0.0002741900000000 ] - [ 0.0000393700000000, -0.0002426700000000, -0.0002741900000000 ] - [ 0.0000345200000000, 0.0000391800000000, 0.0004904900000000 ] - [ -0.0000345200000000, -0.0000391800000000, 0.0004904900000000 ] - [ -0.0001120800000000, -0.0000587700000000, 0.0004709300000000 ] - [ 0.0001120800000000, 0.0000587700000000, 0.0004709300000000 ] - [ -0.0013006600000000, 0.0030387500000000, 0.0026531300000000 ] - [ 0.0002426700000000, -0.0000393700000000, -0.0002741900000000 ] - [ 0.0013006600000000, -0.0030387500000000, 0.0026531300000000 ] - [ -0.0002426700000000, 0.0000393700000000, -0.0002741900000000 ] - [ 0.0000391800000000, 0.0000345200000000, 0.0004904900000000 ] - [ -0.0000587700000000, -0.0001120800000000, 0.0004709300000000 ] - [ -0.0000391800000000, -0.0000345200000000, 0.0004904900000000 ] - [ 0.0000587700000000, 0.0001120800000000, 0.0004709300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008677200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000272700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000272700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001982600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008639800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000289000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000289000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001974100000000 ] - [ 0.0000396100000000, -0.0000349900000000, 0.0004906900000000 ] - [ -0.0000594900000000, 0.0001129400000000, 0.0004708600000000 ] - [ -0.0000396100000000, 0.0000349900000000, 0.0004906900000000 ] - [ 0.0000594900000000, -0.0001129400000000, 0.0004708600000000 ] - [ -0.0013104600000000, -0.0030212900000000, 0.0026453000000000 ] - [ 0.0002457600000000, 0.0000398400000000, -0.0002738100000000 ] - [ 0.0013104600000000, 0.0030212900000000, 0.0026453000000000 ] - [ -0.0002457600000000, -0.0000398400000000, -0.0002738100000000 ] - [ -0.0000349900000000, 0.0000396100000000, 0.0004906900000000 ] - [ 0.0000349900000000, -0.0000396100000000, 0.0004906900000000 ] - [ 0.0001129400000000, -0.0000594900000000, 0.0004708600000000 ] - [ -0.0001129400000000, 0.0000594900000000, 0.0004708600000000 ] - [ -0.0030212900000000, -0.0013104600000000, 0.0026453000000000 ] - [ 0.0030212900000000, 0.0013104600000000, 0.0026453000000000 ] - [ 0.0000398400000000, 0.0002457600000000, -0.0002738100000000 ] - [ -0.0000398400000000, -0.0002457600000000, -0.0002738100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1892838800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027662700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027662700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053923500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012895800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014328800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014328800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012799000000000 ] - [ 0.0002159100000000, 0.0002159100000000, 0.0012124200000000 ] - [ -0.0016353100000000, 0.0016353100000000, 0.0012207300000000 ] - [ 0.0016353100000000, -0.0016353100000000, 0.0012207300000000 ] - [ -0.0002159100000000, -0.0002159100000000, 0.0012124200000000 ] - [ -0.0016224700000000, -0.0016224700000000, 0.0012113700000000 ] - [ 0.0002157100000000, -0.0002157100000000, 0.0012203200000000 ] - [ -0.0002157100000000, 0.0002157100000000, 0.0012203200000000 ] - [ 0.0016224700000000, 0.0016224700000000, 0.0012113700000000 ] - [ 0.0320565900000000, 0.0320565900000000, 0.0454372900000000 ] - [ 0.0003431000000000, -0.0006275400000000, 0.0018828400000000 ] - [ -0.0006275400000000, 0.0003431000000000, 0.0018828400000000 ] - [ 0.0006635800000000, 0.0006635800000000, 0.0017640000000000 ] - [ -0.0000955400000000, -0.0000955400000000, -0.0006231800000000 ] - [ -0.0000508000000000, -0.0000770400000000, -0.0006796100000000 ] - [ -0.0000770400000000, -0.0000508000000000, -0.0006796100000000 ] - [ -0.0000941900000000, -0.0000941900000000, -0.0006118700000000 ] - [ -0.0006635800000000, -0.0006635800000000, 0.0017640000000000 ] - [ 0.0006275400000000, -0.0003431000000000, 0.0018828400000000 ] - [ -0.0003431000000000, 0.0006275400000000, 0.0018828400000000 ] - [ -0.0320565900000000, -0.0320565900000000, 0.0454372900000000 ] - [ 0.0000941900000000, 0.0000941900000000, -0.0006118700000000 ] - [ 0.0000770400000000, 0.0000508000000000, -0.0006796100000000 ] - [ 0.0000508000000000, 0.0000770400000000, -0.0006796100000000 ] - [ 0.0000955400000000, 0.0000955400000000, -0.0006231800000000 ] - [ -0.0002323400000000, -0.0003828400000000, -0.0007499700000000 ] - [ 0.0013597600000000, -0.0013597600000000, -0.0010351100000000 ] - [ -0.0003481900000000, 0.0003481900000000, 0.0001059800000000 ] - [ 0.0003828400000000, 0.0002323400000000, -0.0007499700000000 ] - [ 0.0005183500000000, 0.0000848500000000, -0.0008252300000000 ] - [ -0.0000993100000000, 0.0000993100000000, -0.0005226500000000 ] - [ 0.0001230500000000, -0.0001230500000000, -0.0004905200000000 ] - [ -0.0000848500000000, -0.0005183500000000, -0.0008252300000000 ] - [ -0.0003828400000000, -0.0002323400000000, -0.0007499700000000 ] - [ 0.0003481900000000, -0.0003481900000000, 0.0001059800000000 ] - [ -0.0013597600000000, 0.0013597600000000, -0.0010351100000000 ] - [ 0.0002323400000000, 0.0003828400000000, -0.0007499700000000 ] - [ 0.0000848500000000, 0.0005183500000000, -0.0008252300000000 ] - [ -0.0001230500000000, 0.0001230500000000, -0.0004905200000000 ] - [ 0.0000993100000000, -0.0000993100000000, -0.0005226500000000 ] - [ -0.0005183500000000, -0.0000848500000000, -0.0008252300000000 ] - [ -0.0001113700000000, -0.0001113700000000, -0.0004740100000000 ] - [ 0.0000971500000000, -0.0005092300000000, -0.0008100900000000 ] - [ -0.0005092300000000, 0.0000971500000000, -0.0008100900000000 ] - [ 0.0001120300000000, 0.0001120300000000, -0.0005063300000000 ] - [ 0.0003591100000000, 0.0003591100000000, 0.0001233500000000 ] - [ -0.0003682600000000, 0.0002481400000000, -0.0007402800000000 ] - [ 0.0002481400000000, -0.0003682600000000, -0.0007402800000000 ] - [ -0.0013323200000000, -0.0013323200000000, -0.0010004500000000 ] - [ -0.0001120300000000, -0.0001120300000000, -0.0005063300000000 ] - [ 0.0005092300000000, -0.0000971500000000, -0.0008100900000000 ] - [ -0.0000971500000000, 0.0005092300000000, -0.0008100900000000 ] - [ 0.0001113700000000, 0.0001113700000000, -0.0004740100000000 ] - [ 0.0013323200000000, 0.0013323200000000, -0.0010004500000000 ] - [ -0.0002481400000000, 0.0003682600000000, -0.0007402800000000 ] - [ 0.0003682600000000, -0.0002481400000000, -0.0007402800000000 ] - [ -0.0003591100000000, -0.0003591100000000, 0.0001233500000000 ] - [ 0.0000894300000000, -0.0000632300000000, -0.0006969000000000 ] - [ 0.0001067300000000, -0.0001067300000000, -0.0006284600000000 ] - [ 0.0001079100000000, -0.0001079100000000, -0.0006391400000000 ] - [ 0.0000632300000000, -0.0000894300000000, -0.0006969000000000 ] - [ 0.0006378600000000, 0.0003242500000000, 0.0018701500000000 ] - [ -0.0006455800000000, 0.0006455800000000, 0.0017475300000000 ] - [ -0.0309984700000000, 0.0309984700000000, 0.0447700700000000 ] - [ -0.0003242500000000, -0.0006378600000000, 0.0018701500000000 ] - [ -0.0000632300000000, 0.0000894300000000, -0.0006969000000000 ] - [ -0.0001079100000000, 0.0001079100000000, -0.0006391400000000 ] - [ -0.0001067300000000, 0.0001067300000000, -0.0006284600000000 ] - [ -0.0000894300000000, 0.0000632300000000, -0.0006969000000000 ] - [ 0.0003242500000000, 0.0006378600000000, 0.0018701500000000 ] - [ 0.0309984700000000, -0.0309984700000000, 0.0447700700000000 ] - [ 0.0006455800000000, -0.0006455800000000, 0.0017475300000000 ] - [ -0.0006378600000000, -0.0003242500000000, 0.0018701500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0041239400000000, 0.0032566600000000, -0.0039026700000000 ] - [ -0.0008722600000000, 0.0005241100000000, 0.0003077300000000 ] - [ 0.0002892100000000, 0.0003082300000000, 0.0002418800000000 ] - [ -0.0009634200000000, -0.0006301600000000, -0.0010346300000000 ] - [ -0.0000062800000000, 0.0000070700000000, -0.0000299500000000 ] - [ 0.0000008300000000, 0.0000025300000000, -0.0000122000000000 ] - [ -0.0000022900000000, -0.0000015000000000, -0.0000249000000000 ] - [ 0.0000000500000000, -0.0000012900000000, -0.0000108500000000 ] - [ 0.0068695300000000, -0.0068458200000000, 0.0057276200000000 ] - [ -0.0008762000000000, 0.0003872900000000, 0.0005255600000000 ] - [ -0.0000091900000000, -0.0003147900000000, 0.0000982100000000 ] - [ -0.0002230000000000, -0.0000114300000000, 0.0000818100000000 ] - [ -0.0000084400000000, -0.0000151500000000, -0.0000170800000000 ] - [ -0.0000068500000000, -0.0000090500000000, -0.0000452300000000 ] - [ 0.0000123200000000, 0.0000110100000000, -0.0000097600000000 ] - [ -0.0000076500000000, 0.0000004800000000, -0.0000510500000000 ] - [ 0.0108011400000000, -0.0073421300000000, -0.0065732900000000 ] - [ -0.0003737300000000, -0.0001357900000000, -0.0001052900000000 ] - [ 0.0008316400000000, -0.0004482800000000, 0.0006796400000000 ] - [ -0.0003281000000000, 0.0002183500000000, -0.0003669900000000 ] - [ 0.0000250100000000, 0.0000115500000000, -0.0000347000000000 ] - [ -0.0000206000000000, -0.0000018700000000, -0.0000407100000000 ] - [ 0.0000333600000000, 0.0000174600000000, -0.0000285700000000 ] - [ -0.0000278800000000, -0.0000186700000000, -0.0000191300000000 ] - [ 0.0003435800000000, -0.0000127700000000, 0.0000875300000000 ] - [ -0.0002585200000000, 0.0001175000000000, -0.0001280000000000 ] - [ 0.0004368300000000, -0.0001725100000000, -0.0000887600000000 ] - [ -0.0001737700000000, -0.0000186000000000, 0.0000178600000000 ] - [ 0.0000998600000000, -0.0000263900000000, -0.0000889500000000 ] - [ -0.0001085100000000, -0.0000928600000000, 0.0000192000000000 ] - [ 0.0001116900000000, 0.0000428400000000, -0.0000189700000000 ] - [ -0.0000600000000000, 0.0000027400000000, 0.0000079200000000 ] - [ 0.0001259500000000, -0.0000735600000000, -0.0000409100000000 ] - [ -0.0001288100000000, 0.0001381900000000, -0.0000394100000000 ] - [ 0.0000845400000000, -0.0000317900000000, -0.0000316400000000 ] - [ -0.0000604700000000, 0.0000247700000000, -0.0000192800000000 ] - [ 0.0007175700000000, 0.0006120400000000, -0.0003529900000000 ] - [ -0.0003148600000000, -0.0003280700000000, 0.0003372200000000 ] - [ 0.0002251100000000, 0.0000140300000000, -0.0000175100000000 ] - [ -0.0000513900000000, 0.0000108000000000, 0.0000921300000000 ] - [ -0.0000474600000000, 0.0000389400000000, -0.0000998100000000 ] - [ 0.0000190500000000, -0.0000265900000000, 0.0000452600000000 ] - [ 0.0000215100000000, -0.0000335200000000, -0.0001150100000000 ] - [ -0.0000450100000000, 0.0000113300000000, 0.0000371600000000 ] - [ 0.0002632200000000, 0.0002814100000000, 0.0003620800000000 ] - [ -0.0008597800000000, -0.0011123600000000, -0.0004217400000000 ] - [ 0.0000129700000000, -0.0000059100000000, 0.0000555700000000 ] - [ -0.0001450500000000, -0.0000070700000000, 0.0000548600000000 ] - [ 0.0446099700000000, 0.0315349200000000, 0.0310211100000000 ] - [ -0.0033069100000000, 0.0002691600000000, 0.0003342300000000 ] - [ 0.0013375500000000, -0.0001146200000000, -0.0006322400000000 ] - [ -0.0007977900000000, -0.0004949900000000, 0.0006551400000000 ] - [ 0.0000700000000000, -0.0000265900000000, -0.0001007600000000 ] - [ -0.0000630500000000, 0.0000118100000000, -0.0000557100000000 ] - [ 0.0000903700000000, -0.0000351000000000, -0.0000827300000000 ] - [ -0.0000611800000000, 0.0000211900000000, -0.0000993700000000 ] - [ -0.0002891700000000, 0.0000579800000000, -0.0013472200000000 ] - [ -0.0006261900000000, 0.0009198800000000, 0.0002439500000000 ] - [ -0.0002993400000000, 0.0000025500000000, -0.0003747300000000 ] - [ -0.0001983800000000, 0.0001140400000000, 0.0003523700000000 ] - [ 0.0000916100000000, 0.0001878100000000, 0.0001060600000000 ] - [ -0.0000196100000000, 0.0000603800000000, -0.0005120400000000 ] - [ 0.0000696500000000, 0.0000139600000000, 0.0000903100000000 ] - [ -0.0002806900000000, -0.0000934100000000, -0.0001161100000000 ] - [ -0.0729298000000000, -0.0235773700000000, -0.0295884400000000 ] - [ 0.0010624300000000, 0.0001513400000000, 0.0001108500000000 ] - [ -0.0004896300000000, 0.0001500400000000, -0.0000738000000000 ] - [ 0.0007206500000000, 0.0002349300000000, 0.0001877900000000 ] - [ -0.0000015000000000, 0.0000231600000000, 0.0000468200000000 ] - [ 0.0000299500000000, 0.0000153500000000, 0.0000588700000000 ] - [ -0.0000102000000000, 0.0000156500000000, 0.0000511600000000 ] - [ 0.0000372600000000, 0.0000108300000000, 0.0000523800000000 ] - [ 0.0006610300000000, 0.0006918200000000, -0.0004089400000000 ] - [ 0.0000700000000000, -0.0014669600000000, -0.0001035900000000 ] - [ 0.0023162600000000, -0.0014778300000000, -0.0000835600000000 ] - [ 0.0033530400000000, 0.0049698900000000, 0.0010672500000000 ] - [ 0.0000056800000000, -0.0000234900000000, 0.0000474200000000 ] - [ -0.0000403300000000, -0.0000095400000000, 0.0000650700000000 ] - [ 0.0000096900000000, -0.0000094900000000, 0.0000463800000000 ] - [ -0.0000392000000000, -0.0000110000000000, 0.0000519900000000 ] - [ 0.0005632500000000, 0.0002673900000000, 0.0008343000000000 ] - [ 0.0005614200000000, -0.0011059100000000, -0.0006423700000000 ] - [ 0.0000449300000000, 0.0000198600000000, 0.0000903500000000 ] - [ 0.0000455900000000, 0.0001178500000000, -0.0004131100000000 ] - [ 0.0000184400000000, -0.0000331300000000, 0.0000399800000000 ] - [ 0.0000190500000000, 0.0000139300000000, 0.0000585300000000 ] - [ 0.0000178300000000, -0.0000338400000000, -0.0000490900000000 ] - [ 0.0000178400000000, 0.0000352300000000, 0.0001005500000000 ] - [ -0.0000529300000000, 0.0011107400000000, 0.0015142500000000 ] - [ 0.0002910300000000, -0.0001191100000000, 0.0000222900000000 ] - [ -0.0000555500000000, -0.0002654300000000, 0.0002692600000000 ] - [ 0.0002902200000000, -0.0000185500000000, -0.0002333700000000 ] - [ -0.0000557600000000, -0.0000138700000000, -0.0000125400000000 ] - [ 0.0000404200000000, -0.0000347600000000, 0.0000809500000000 ] - [ -0.0000554700000000, 0.0000326500000000, -0.0000296200000000 ] - [ 0.0000404800000000, 0.0000335500000000, 0.0000335600000000 ] - [ 0.0002085400000000, 0.0001202700000000, 0.0003256100000000 ] - [ -0.0000667800000000, -0.0002114800000000, -0.0001532500000000 ] - [ 0.0000674900000000, 0.0000091000000000, 0.0000852600000000 ] - [ -0.0000365000000000, -0.0000034200000000, -0.0000548000000000 ] - [ -0.0000372900000000, -0.0000036100000000, -0.0001367500000000 ] - [ 0.0000681200000000, -0.0002103200000000, 0.0002714700000000 ] - [ -0.0000669800000000, 0.0000087300000000, -0.0000372300000000 ] - [ 0.0002079200000000, 0.0001219400000000, 0.0001158900000000 ] - [ -0.0001811000000000, -0.0001153600000000, 0.0002921600000000 ] - [ 0.0004399600000000, -0.0000712200000000, -0.0002771800000000 ] - [ -0.0000563700000000, 0.0000467000000000, 0.0002066700000000 ] - [ 0.0001067600000000, 0.0000061200000000, -0.0000648300000000 ] - [ -0.0001818500000000, -0.0001139100000000, -0.0000551600000000 ] - [ 0.0004401100000000, 0.0000450600000000, 0.0004808800000000 ] - [ -0.0000568800000000, -0.0000706000000000, -0.0000605700000000 ] - [ 0.0001070900000000, 0.0000061700000000, -0.0000277900000000 ] - [ -0.0000513400000000, 0.0000111500000000, 0.0000527300000000 ] - [ 0.0000571100000000, -0.0000118200000000, 0.0000307400000000 ] - [ -0.0000352500000000, -0.0000104200000000, 0.0000622700000000 ] - [ 0.0000343100000000, 0.0000013300000000, -0.0000040200000000 ] - [ -0.0007960200000000, 0.0003024700000000, -0.0001147500000000 ] - [ 0.0004058600000000, -0.0000086100000000, -0.0002372400000000 ] - [ -0.0028449300000000, -0.0010989900000000, -0.0010693500000000 ] - [ 0.0010995200000000, -0.0002684000000000, -0.0002264700000000 ] - [ 0.0000652200000000, -0.0000107300000000, 0.0000114400000000 ] - [ -0.0000579500000000, 0.0000101000000000, 0.0000285400000000 ] - [ 0.0000373300000000, 0.0000120200000000, 0.0000583400000000 ] - [ -0.0000475100000000, -0.0000015000000000, -0.0000081800000000 ] - [ 0.0024026500000000, -0.0003083300000000, -0.0017450600000000 ] - [ 0.0026598400000000, 0.0010970800000000, 0.0044851400000000 ] - [ 0.0000866800000000, 0.0000089700000000, -0.0002243300000000 ] - [ -0.0002601200000000, 0.0002672000000000, 0.0003067600000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0040341200000000, -0.0030965400000000, 0.0037729700000000 ] - [ 0.0008734000000000, -0.0005291700000000, -0.0003110400000000 ] - [ -0.0002860600000000, -0.0003094800000000, -0.0002419100000000 ] - [ 0.0009649000000000, 0.0006314800000000, 0.0010398900000000 ] - [ 0.0000063100000000, -0.0000071500000000, 0.0000302000000000 ] - [ -0.0000007800000000, -0.0000025500000000, 0.0000124900000000 ] - [ 0.0000024100000000, 0.0000014900000000, 0.0000252000000000 ] - [ 0.0000000500000000, 0.0000012900000000, 0.0000111800000000 ] - [ -0.0067362200000000, 0.0066400400000000, -0.0055103500000000 ] - [ 0.0008788500000000, -0.0003908300000000, -0.0005310600000000 ] - [ 0.0000090300000000, 0.0003121700000000, -0.0000987700000000 ] - [ 0.0002226200000000, 0.0000134300000000, -0.0000813900000000 ] - [ 0.0000091500000000, 0.0000149500000000, 0.0000173500000000 ] - [ 0.0000074000000000, 0.0000090000000000, 0.0000458200000000 ] - [ -0.0000119100000000, -0.0000116200000000, 0.0000100100000000 ] - [ 0.0000081100000000, -0.0000011800000000, 0.0000514900000000 ] - [ -0.0108725500000000, 0.0075490300000000, 0.0067596500000000 ] - [ 0.0003739900000000, 0.0001364900000000, 0.0001017700000000 ] - [ -0.0008393600000000, 0.0004492000000000, -0.0006838700000000 ] - [ 0.0003282800000000, -0.0002173200000000, 0.0003645700000000 ] - [ -0.0000257800000000, -0.0000112500000000, 0.0000351900000000 ] - [ 0.0000204100000000, 0.0000023600000000, 0.0000413100000000 ] - [ -0.0000338700000000, -0.0000171100000000, 0.0000287800000000 ] - [ 0.0000276900000000, 0.0000193600000000, 0.0000195300000000 ] - [ -0.0003446600000000, 0.0000113300000000, -0.0000848300000000 ] - [ 0.0002615000000000, -0.0001211500000000, 0.0001285600000000 ] - [ -0.0004353800000000, 0.0001713200000000, 0.0000878700000000 ] - [ 0.0001742000000000, 0.0000190000000000, -0.0000176300000000 ] - [ -0.0001005600000000, 0.0000271900000000, 0.0000895500000000 ] - [ 0.0001090600000000, 0.0000935800000000, -0.0000185400000000 ] - [ -0.0001129100000000, -0.0000435900000000, 0.0000189500000000 ] - [ 0.0000603600000000, -0.0000030500000000, -0.0000077600000000 ] - [ -0.0001258200000000, 0.0000734600000000, 0.0000411600000000 ] - [ 0.0001295300000000, -0.0001385200000000, 0.0000400800000000 ] - [ -0.0000843400000000, 0.0000316900000000, 0.0000319000000000 ] - [ 0.0000615400000000, -0.0000257600000000, 0.0000196000000000 ] - [ -0.0007238600000000, -0.0006171700000000, 0.0003521400000000 ] - [ 0.0003158300000000, 0.0003256600000000, -0.0003372000000000 ] - [ -0.0002291500000000, -0.0000162000000000, 0.0000155900000000 ] - [ 0.0000521500000000, -0.0000108600000000, -0.0000913800000000 ] - [ 0.0000468700000000, -0.0000385300000000, 0.0001005500000000 ] - [ -0.0000191600000000, 0.0000267200000000, -0.0000449500000000 ] - [ -0.0000217700000000, 0.0000338700000000, 0.0001156800000000 ] - [ 0.0000444900000000, -0.0000108200000000, -0.0000371000000000 ] - [ -0.0002608800000000, -0.0002799900000000, -0.0003634900000000 ] - [ 0.0008610200000000, 0.0011174100000000, 0.0004220300000000 ] - [ -0.0000109500000000, 0.0000067500000000, -0.0000560200000000 ] - [ 0.0001445300000000, 0.0000066200000000, -0.0000553700000000 ] - [ -0.0451901300000000, -0.0325273300000000, -0.0320331500000000 ] - [ 0.0033029100000000, -0.0002680400000000, -0.0003330700000000 ] - [ -0.0013397500000000, 0.0001263600000000, 0.0006333600000000 ] - [ 0.0008001200000000, 0.0004951100000000, -0.0006535800000000 ] - [ -0.0000701900000000, 0.0000269100000000, 0.0001020000000000 ] - [ 0.0000632300000000, -0.0000117000000000, 0.0000571300000000 ] - [ -0.0000908400000000, 0.0000352500000000, 0.0000837200000000 ] - [ 0.0000618400000000, -0.0000215000000000, 0.0001002500000000 ] - [ 0.0002724100000000, -0.0000431900000000, 0.0013450000000000 ] - [ 0.0006255800000000, -0.0009148800000000, -0.0002361400000000 ] - [ 0.0003083400000000, -0.0000070200000000, 0.0003767500000000 ] - [ 0.0001988800000000, -0.0001149300000000, -0.0003560100000000 ] - [ -0.0000908700000000, -0.0001887300000000, -0.0001049800000000 ] - [ 0.0000204500000000, -0.0000619200000000, 0.0005163300000000 ] - [ -0.0000674200000000, -0.0000123700000000, -0.0000914800000000 ] - [ 0.0002818800000000, 0.0000935300000000, 0.0001170000000000 ] - [ 0.0734389900000000, 0.0245111700000000, 0.0304415200000000 ] - [ -0.0010454200000000, -0.0001327200000000, -0.0000865800000000 ] - [ 0.0005083800000000, -0.0001337700000000, 0.0000959200000000 ] - [ -0.0007008900000000, -0.0002176900000000, -0.0001646900000000 ] - [ 0.0000196800000000, -0.0000051800000000, -0.0000243200000000 ] - [ -0.0000118500000000, 0.0000024100000000, -0.0000366900000000 ] - [ 0.0000286300000000, 0.0000025800000000, -0.0000289100000000 ] - [ -0.0000193400000000, 0.0000076600000000, -0.0000300800000000 ] - [ -0.0006823700000000, -0.0007132400000000, 0.0004305300000000 ] - [ -0.0000850800000000, 0.0014510800000000, 0.0001301700000000 ] - [ -0.0023232600000000, 0.0014404100000000, 0.0001114500000000 ] - [ -0.0034140200000000, -0.0050669600000000, -0.0010495000000000 ] - [ -0.0000241100000000, 0.0000053000000000, -0.0000252100000000 ] - [ 0.0000223400000000, -0.0000088700000000, -0.0000426100000000 ] - [ -0.0000275600000000, -0.0000086600000000, -0.0000240300000000 ] - [ 0.0000209300000000, -0.0000071200000000, -0.0000299300000000 ] - [ -0.0005405200000000, -0.0002891600000000, -0.0008710200000000 ] - [ -0.0005423600000000, 0.0010903400000000, 0.0006184600000000 ] - [ -0.0000281100000000, -0.0000361300000000, -0.0001123700000000 ] - [ -0.0000275400000000, -0.0001370500000000, 0.0003936000000000 ] - [ -0.0000003700000000, 0.0000145800000000, -0.0000638700000000 ] - [ 0.0000002300000000, -0.0000321000000000, -0.0000832000000000 ] - [ 0.0000002900000000, 0.0000157100000000, 0.0000262700000000 ] - [ 0.0000004700000000, -0.0000536000000000, -0.0001243200000000 ] - [ 0.0000295500000000, -0.0010853200000000, -0.0015221800000000 ] - [ -0.0003085800000000, 0.0001360700000000, -0.0000453600000000 ] - [ 0.0000268700000000, 0.0002911000000000, -0.0002997700000000 ] - [ -0.0003094000000000, 0.0000375100000000, 0.0002127500000000 ] - [ 0.0000373000000000, 0.0000322700000000, -0.0000106900000000 ] - [ -0.0000588400000000, 0.0000540700000000, -0.0001047600000000 ] - [ 0.0000375100000000, -0.0000149200000000, 0.0000069700000000 ] - [ -0.0000585800000000, -0.0000158900000000, -0.0000571800000000 ] - [ -0.0001887200000000, -0.0001050300000000, -0.0003039100000000 ] - [ 0.0000840900000000, 0.0002299300000000, 0.0001760900000000 ] - [ -0.0000500900000000, 0.0000098600000000, -0.0000633900000000 ] - [ 0.0000553400000000, 0.0000228200000000, 0.0000781100000000 ] - [ 0.0000546600000000, 0.0000226500000000, 0.0001595400000000 ] - [ -0.0000494900000000, 0.0002310300000000, -0.0002509400000000 ] - [ 0.0000841100000000, 0.0000094300000000, 0.0000600300000000 ] - [ -0.0001893800000000, -0.0001036100000000, -0.0000927200000000 ] - [ 0.0001643500000000, 0.0000951100000000, -0.0002703200000000 ] - [ -0.0004606500000000, 0.0000524600000000, 0.0002999100000000 ] - [ 0.0000383900000000, -0.0000604100000000, -0.0001863400000000 ] - [ -0.0001258700000000, -0.0000245300000000, 0.0000884600000000 ] - [ 0.0001634900000000, 0.0000967700000000, 0.0000780400000000 ] - [ -0.0004604600000000, -0.0000621500000000, -0.0004598600000000 ] - [ 0.0000377200000000, 0.0000533000000000, 0.0000858000000000 ] - [ -0.0001256000000000, -0.0000244500000000, 0.0000504700000000 ] - [ 0.0000701600000000, -0.0000288500000000, -0.0000761000000000 ] - [ -0.0000395200000000, -0.0000063700000000, -0.0000541300000000 ] - [ 0.0000539300000000, -0.0000080600000000, -0.0000855600000000 ] - [ -0.0000160000000000, -0.0000195800000000, -0.0000198800000000 ] - [ 0.0008156100000000, -0.0003341600000000, 0.0001001800000000 ] - [ -0.0003873100000000, -0.0000088000000000, 0.0002147100000000 ] - [ 0.0028810200000000, 0.0010818800000000, 0.0010500400000000 ] - [ -0.0010819900000000, 0.0002506700000000, 0.0002042800000000 ] - [ -0.0000830500000000, 0.0000294300000000, -0.0000350800000000 ] - [ 0.0000396800000000, 0.0000078300000000, -0.0000517800000000 ] - [ -0.0000555200000000, 0.0000064800000000, -0.0000818400000000 ] - [ 0.0000293300000000, 0.0000195500000000, -0.0000148300000000 ] - [ -0.0024104200000000, 0.0003282300000000, 0.0017029300000000 ] - [ -0.0027192700000000, -0.0010837100000000, -0.0045844000000000 ] - [ -0.0001066300000000, 0.0000094100000000, 0.0002001900000000 ] - [ 0.0002451400000000, -0.0002516600000000, -0.0003296200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0045053200000000, -0.0045053200000000, 0.0083695200000000 ] - [ -0.0004521400000000, 0.0006445600000000, 0.0008058100000000 ] - [ 0.0006445600000000, -0.0004521400000000, 0.0008058100000000 ] - [ -0.0000255000000000, -0.0000255000000000, 0.0004247800000000 ] - [ -0.0000041300000000, -0.0000041300000000, -0.0001578900000000 ] - [ -0.0000018100000000, -0.0000025400000000, -0.0001467300000000 ] - [ -0.0000025400000000, -0.0000018100000000, -0.0001467300000000 ] - [ 0.0000007400000000, 0.0000007400000000, -0.0001366300000000 ] - [ 0.0057509500000000, -0.0059904000000000, 0.0059076800000000 ] - [ 0.0002423100000000, 0.0002158600000000, 0.0003935100000000 ] - [ 0.0000159100000000, -0.0002363000000000, 0.0003336800000000 ] - [ -0.0001019900000000, -0.0000464100000000, 0.0002450400000000 ] - [ 0.0000100200000000, -0.0000015600000000, -0.0002366100000000 ] - [ -0.0000063200000000, -0.0000047500000000, -0.0002331600000000 ] - [ 0.0000140800000000, 0.0000022000000000, -0.0002340600000000 ] - [ -0.0000033000000000, -0.0000020000000000, -0.0002269000000000 ] - [ -0.0059904000000000, 0.0057509500000000, 0.0059076800000000 ] - [ -0.0002363000000000, 0.0000159100000000, 0.0003336800000000 ] - [ 0.0002158600000000, 0.0002423100000000, 0.0003935100000000 ] - [ -0.0000464100000000, -0.0001019900000000, 0.0002450400000000 ] - [ -0.0000015600000000, 0.0000100200000000, -0.0002366100000000 ] - [ 0.0000022000000000, 0.0000140800000000, -0.0002340600000000 ] - [ -0.0000047500000000, -0.0000063200000000, -0.0002331600000000 ] - [ -0.0000020000000000, -0.0000033000000000, -0.0002269000000000 ] - [ 0.0002999400000000, 0.0002999400000000, -0.0006959100000000 ] - [ -0.0001023300000000, 0.0001725200000000, 0.0000558900000000 ] - [ 0.0001725200000000, -0.0001023300000000, 0.0000558900000000 ] - [ -0.0000583700000000, -0.0000583700000000, -0.0001264100000000 ] - [ -0.0000083200000000, -0.0000083200000000, -0.0002267000000000 ] - [ -0.0000347000000000, -0.0000704000000000, -0.0001430300000000 ] - [ -0.0000704000000000, -0.0000347000000000, -0.0001430300000000 ] - [ 0.0000108600000000, 0.0000108600000000, -0.0000616600000000 ] - [ 0.0000284700000000, -0.0000065400000000, -0.0002510700000000 ] - [ 0.0000354700000000, -0.0001036800000000, -0.0002615700000000 ] - [ 0.0000916600000000, -0.0000742700000000, -0.0002196300000000 ] - [ -0.0000683100000000, 0.0000821000000000, -0.0001789000000000 ] - [ 0.0002369300000000, 0.0006264100000000, -0.0006247300000000 ] - [ -0.0000325300000000, 0.0002504900000000, 0.0000442300000000 ] - [ -0.0010780300000000, -0.0006376600000000, -0.0005503300000000 ] - [ 0.0000028400000000, -0.0000879200000000, 0.0000824900000000 ] - [ -0.0000065400000000, 0.0000284700000000, -0.0002510700000000 ] - [ -0.0000742700000000, 0.0000916600000000, -0.0002196300000000 ] - [ -0.0001036800000000, 0.0000354700000000, -0.0002615700000000 ] - [ 0.0000821000000000, -0.0000683100000000, -0.0001789000000000 ] - [ 0.0006264100000000, 0.0002369300000000, -0.0006247300000000 ] - [ -0.0006376600000000, -0.0010780300000000, -0.0005503300000000 ] - [ 0.0002504900000000, -0.0000325300000000, 0.0000442300000000 ] - [ -0.0000879200000000, 0.0000028400000000, 0.0000824900000000 ] - [ 0.0307151700000000, 0.0307151700000000, 0.0448032000000000 ] - [ -0.0000032000000000, -0.0006767400000000, 0.0018728500000000 ] - [ -0.0006767400000000, -0.0000032000000000, 0.0018728500000000 ] - [ -0.0002701200000000, -0.0002701200000000, 0.0017521200000000 ] - [ 0.0000110800000000, 0.0000110800000000, -0.0006297100000000 ] - [ -0.0000421000000000, 0.0000519600000000, -0.0006890200000000 ] - [ 0.0000519600000000, -0.0000421000000000, -0.0006890200000000 ] - [ -0.0000021600000000, -0.0000021600000000, -0.0006190800000000 ] - [ -0.0003701100000000, -0.0003701100000000, -0.0010093200000000 ] - [ 0.0004299300000000, -0.0015365000000000, -0.0007446400000000 ] - [ -0.0015365000000000, 0.0004299300000000, -0.0007446400000000 ] - [ 0.0000878400000000, 0.0000878400000000, 0.0001162700000000 ] - [ 0.0003327100000000, 0.0003327100000000, -0.0005143200000000 ] - [ 0.0001448100000000, 0.0003135200000000, -0.0008176900000000 ] - [ 0.0003135200000000, 0.0001448100000000, -0.0008176900000000 ] - [ -0.0003498100000000, -0.0003498100000000, -0.0004821800000000 ] - [ -0.0295436100000000, -0.0295436100000000, -0.0692096800000000 ] - [ 0.0001065000000000, -0.0000760600000000, -0.0007087900000000 ] - [ -0.0000760600000000, 0.0001065000000000, -0.0007087900000000 ] - [ 0.0001870500000000, 0.0001870500000000, -0.0005184800000000 ] - [ 0.0000451000000000, 0.0000451000000000, 0.0003348900000000 ] - [ 0.0000579600000000, 0.0000502400000000, 0.0003258300000000 ] - [ 0.0000502400000000, 0.0000579600000000, 0.0003258300000000 ] - [ 0.0000506400000000, 0.0000506400000000, 0.0003264000000000 ] - [ 0.0004072400000000, 0.0004072400000000, -0.0011096200000000 ] - [ 0.0001114300000000, 0.0000804300000000, -0.0009521500000000 ] - [ 0.0000804300000000, 0.0001114300000000, -0.0009521500000000 ] - [ -0.0010716000000000, -0.0010716000000000, -0.0032536500000000 ] - [ -0.0000459400000000, -0.0000459400000000, 0.0003176000000000 ] - [ -0.0000634400000000, -0.0000450300000000, 0.0003234100000000 ] - [ -0.0000450300000000, -0.0000634400000000, 0.0003234100000000 ] - [ -0.0000502900000000, -0.0000502900000000, 0.0003167800000000 ] - [ 0.0006386000000000, 0.0002747200000000, 0.0007551100000000 ] - [ -0.0008399500000000, 0.0015124800000000, 0.0007521300000000 ] - [ 0.0004154200000000, -0.0002347600000000, -0.0001576100000000 ] - [ -0.0000911900000000, 0.0000239300000000, -0.0001568300000000 ] - [ -0.0000615500000000, -0.0000276700000000, 0.0003145500000000 ] - [ -0.0000426100000000, -0.0000099100000000, 0.0003147600000000 ] - [ -0.0001029600000000, 0.0000362500000000, 0.0002987000000000 ] - [ 0.0000462900000000, 0.0000837800000000, 0.0002989200000000 ] - [ 0.0002747200000000, 0.0006386000000000, 0.0007551100000000 ] - [ -0.0002347600000000, 0.0004154200000000, -0.0001576100000000 ] - [ 0.0015124800000000, -0.0008399500000000, 0.0007521300000000 ] - [ 0.0000239300000000, -0.0000911900000000, -0.0001568300000000 ] - [ -0.0000276700000000, -0.0000615500000000, 0.0003145500000000 ] - [ 0.0000362500000000, -0.0001029600000000, 0.0002987000000000 ] - [ -0.0000099100000000, -0.0000426100000000, 0.0003147600000000 ] - [ 0.0000837800000000, 0.0000462900000000, 0.0002989200000000 ] - [ 0.0001123900000000, 0.0001123900000000, 0.0002900900000000 ] - [ -0.0000379300000000, 0.0002711000000000, 0.0002865700000000 ] - [ 0.0002711000000000, -0.0000379300000000, 0.0002865700000000 ] - [ -0.0001388100000000, -0.0001388100000000, 0.0000874300000000 ] - [ -0.0000565200000000, -0.0000565200000000, 0.0000887800000000 ] - [ 0.0000844500000000, -0.0001539800000000, 0.0002859900000000 ] - [ -0.0001539800000000, 0.0000844500000000, 0.0002859900000000 ] - [ 0.0003237000000000, 0.0003237000000000, 0.0002923500000000 ] - [ 0.0000582600000000, 0.0000582600000000, 0.0003495000000000 ] - [ -0.0004822100000000, 0.0000638000000000, 0.0006842300000000 ] - [ 0.0000638000000000, -0.0004822100000000, 0.0006842300000000 ] - [ 0.0000304800000000, 0.0000304800000000, 0.0000511500000000 ] - [ -0.0002906100000000, -0.0002906100000000, 0.0003516800000000 ] - [ 0.0002770900000000, -0.0002065900000000, 0.0006815800000000 ] - [ -0.0002065900000000, 0.0002770900000000, 0.0006815800000000 ] - [ 0.0000674500000000, 0.0000674500000000, 0.0000522700000000 ] - [ -0.0000553000000000, 0.0000134300000000, 0.0003623900000000 ] - [ -0.0000333600000000, 0.0000604400000000, 0.0002771300000000 ] - [ -0.0000645300000000, 0.0000313100000000, 0.0002898300000000 ] - [ 0.0000017300000000, -0.0000052600000000, 0.0003110000000000 ] - [ 0.0001183200000000, -0.0017318100000000, -0.0001000200000000 ] - [ 0.0002347500000000, -0.0002216200000000, -0.0005731500000000 ] - [ 0.0010683100000000, 0.0044847300000000, 0.0026250800000000 ] - [ 0.0002232400000000, 0.0003089600000000, -0.0005085700000000 ] - [ 0.0000134300000000, -0.0000553000000000, 0.0003623900000000 ] - [ 0.0000313100000000, -0.0000645300000000, 0.0002898300000000 ] - [ 0.0000604400000000, -0.0000333600000000, 0.0002771300000000 ] - [ -0.0000052600000000, 0.0000017300000000, 0.0003110000000000 ] - [ -0.0017318100000000, 0.0001183200000000, -0.0001000200000000 ] - [ 0.0044847300000000, 0.0010683100000000, 0.0026250800000000 ] - [ -0.0002216200000000, 0.0002347500000000, -0.0005731500000000 ] - [ 0.0003089600000000, 0.0002232400000000, -0.0005085700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0046559700000000, 0.0046559700000000, -0.0084281200000000 ] - [ 0.0004530900000000, -0.0006502900000000, -0.0008142300000000 ] - [ -0.0006502900000000, 0.0004530900000000, -0.0008142300000000 ] - [ 0.0000248700000000, 0.0000248700000000, -0.0004263300000000 ] - [ 0.0000040300000000, 0.0000040300000000, 0.0001577400000000 ] - [ 0.0000016600000000, 0.0000025400000000, 0.0001467700000000 ] - [ 0.0000025400000000, 0.0000016600000000, 0.0001467700000000 ] - [ -0.0000007200000000, -0.0000007200000000, 0.0001367000000000 ] - [ -0.0055598900000000, 0.0058332200000000, -0.0058324900000000 ] - [ -0.0002416900000000, -0.0002179500000000, -0.0003928600000000 ] - [ -0.0000138300000000, 0.0002367100000000, -0.0003348700000000 ] - [ 0.0001005200000000, 0.0000467000000000, -0.0002422500000000 ] - [ -0.0000096300000000, 0.0000010600000000, 0.0002367300000000 ] - [ 0.0000068300000000, 0.0000044400000000, 0.0002333400000000 ] - [ -0.0000137900000000, -0.0000026900000000, 0.0002341900000000 ] - [ 0.0000038500000000, 0.0000014300000000, 0.0002269800000000 ] - [ 0.0058332200000000, -0.0055598900000000, -0.0058324900000000 ] - [ 0.0002367100000000, -0.0000138300000000, -0.0003348700000000 ] - [ -0.0002179500000000, -0.0002416900000000, -0.0003928600000000 ] - [ 0.0000467000000000, 0.0001005200000000, -0.0002422500000000 ] - [ 0.0000010600000000, -0.0000096300000000, 0.0002367300000000 ] - [ -0.0000026900000000, -0.0000137900000000, 0.0002341900000000 ] - [ 0.0000044400000000, 0.0000068300000000, 0.0002333400000000 ] - [ 0.0000014300000000, 0.0000038500000000, 0.0002269800000000 ] - [ -0.0002984000000000, -0.0002984000000000, 0.0006910100000000 ] - [ 0.0001041300000000, -0.0001749400000000, -0.0000533100000000 ] - [ -0.0001749400000000, 0.0001041300000000, -0.0000533100000000 ] - [ 0.0000589000000000, 0.0000589000000000, 0.0001248500000000 ] - [ 0.0000083800000000, 0.0000083800000000, 0.0002276300000000 ] - [ 0.0000347000000000, 0.0000703300000000, 0.0001430000000000 ] - [ 0.0000703300000000, 0.0000347000000000, 0.0001430000000000 ] - [ -0.0000108400000000, -0.0000108400000000, 0.0000613700000000 ] - [ -0.0000289600000000, 0.0000068900000000, 0.0002512700000000 ] - [ -0.0000339600000000, 0.0001018100000000, 0.0002620800000000 ] - [ -0.0000909000000000, 0.0000732700000000, 0.0002195000000000 ] - [ 0.0000684900000000, -0.0000822400000000, 0.0001791000000000 ] - [ -0.0002407800000000, -0.0006336000000000, 0.0006260100000000 ] - [ 0.0000354400000000, -0.0002494800000000, -0.0000460500000000 ] - [ 0.0010850000000000, 0.0006393600000000, 0.0005522200000000 ] - [ -0.0000032900000000, 0.0000873600000000, -0.0000835300000000 ] - [ 0.0000068900000000, -0.0000289600000000, 0.0002512700000000 ] - [ 0.0000732700000000, -0.0000909000000000, 0.0002195000000000 ] - [ 0.0001018100000000, -0.0000339600000000, 0.0002620800000000 ] - [ -0.0000822400000000, 0.0000684900000000, 0.0001791000000000 ] - [ -0.0006336000000000, -0.0002407800000000, 0.0006260100000000 ] - [ 0.0006393600000000, 0.0010850000000000, 0.0005522200000000 ] - [ -0.0002494800000000, 0.0000354400000000, -0.0000460500000000 ] - [ 0.0000873600000000, -0.0000032900000000, -0.0000835300000000 ] - [ -0.0317375200000000, -0.0317375200000000, -0.0454024800000000 ] - [ 0.0000187800000000, 0.0006784600000000, -0.0018789000000000 ] - [ 0.0006784600000000, 0.0000187800000000, -0.0018789000000000 ] - [ 0.0002707200000000, 0.0002707200000000, -0.0017579900000000 ] - [ -0.0000112100000000, -0.0000112100000000, 0.0006304700000000 ] - [ 0.0000424000000000, -0.0000516600000000, 0.0006888600000000 ] - [ -0.0000516600000000, 0.0000424000000000, 0.0006888600000000 ] - [ 0.0000024100000000, 0.0000024100000000, 0.0006196800000000 ] - [ 0.0003687500000000, 0.0003687500000000, 0.0010246800000000 ] - [ -0.0004365100000000, 0.0015330300000000, 0.0007457700000000 ] - [ 0.0015330300000000, -0.0004365100000000, 0.0007457700000000 ] - [ -0.0000878700000000, -0.0000878700000000, -0.0001148300000000 ] - [ -0.0003347400000000, -0.0003347400000000, 0.0005139700000000 ] - [ -0.0001446000000000, -0.0003150200000000, 0.0008195700000000 ] - [ -0.0003150200000000, -0.0001446000000000, 0.0008195700000000 ] - [ 0.0003516700000000, 0.0003516700000000, 0.0004822900000000 ] - [ 0.0304882300000000, 0.0304882300000000, 0.0698079900000000 ] - [ -0.0000914800000000, 0.0000932700000000, 0.0007299600000000 ] - [ 0.0000932700000000, -0.0000914800000000, 0.0007299600000000 ] - [ -0.0001663500000000, -0.0001663500000000, 0.0005391100000000 ] - [ -0.0000266300000000, -0.0000266300000000, -0.0003156500000000 ] - [ -0.0000389400000000, -0.0000311800000000, -0.0003061500000000 ] - [ -0.0000311800000000, -0.0000389400000000, -0.0003061500000000 ] - [ -0.0000322300000000, -0.0000322300000000, -0.0003073400000000 ] - [ -0.0004309400000000, -0.0004309400000000, 0.0011270300000000 ] - [ -0.0001211900000000, -0.0001140700000000, 0.0009740800000000 ] - [ -0.0001140700000000, -0.0001211900000000, 0.0009740800000000 ] - [ 0.0010468500000000, 0.0010468500000000, 0.0032923800000000 ] - [ 0.0000274300000000, 0.0000274300000000, -0.0002984300000000 ] - [ 0.0000448500000000, 0.0000263100000000, -0.0003042800000000 ] - [ 0.0000263100000000, 0.0000448500000000, -0.0003042800000000 ] - [ 0.0000321000000000, 0.0000321000000000, -0.0002977600000000 ] - [ -0.0006222700000000, -0.0002941200000000, -0.0007721800000000 ] - [ 0.0008648800000000, -0.0015227400000000, -0.0007742200000000 ] - [ -0.0003927500000000, 0.0002127000000000, 0.0001361200000000 ] - [ 0.0001106100000000, -0.0000431100000000, 0.0001364400000000 ] - [ 0.0000801000000000, 0.0000094800000000, -0.0003346600000000 ] - [ 0.0000608400000000, -0.0000078500000000, -0.0003345000000000 ] - [ 0.0001216700000000, -0.0000544700000000, -0.0003181600000000 ] - [ -0.0000287400000000, -0.0001022000000000, -0.0003184500000000 ] - [ -0.0002941200000000, -0.0006222700000000, -0.0007721800000000 ] - [ 0.0002127000000000, -0.0003927500000000, 0.0001361200000000 ] - [ -0.0015227400000000, 0.0008648800000000, -0.0007742200000000 ] - [ -0.0000431100000000, 0.0001106100000000, 0.0001364400000000 ] - [ 0.0000094800000000, 0.0000801000000000, -0.0003346600000000 ] - [ -0.0000544700000000, 0.0001216700000000, -0.0003181600000000 ] - [ -0.0000078500000000, 0.0000608400000000, -0.0003345000000000 ] - [ -0.0001022000000000, -0.0000287400000000, -0.0003184500000000 ] - [ -0.0000959400000000, -0.0000959400000000, -0.0002746400000000 ] - [ 0.0000577900000000, -0.0002519400000000, -0.0002674500000000 ] - [ -0.0002519400000000, 0.0000577900000000, -0.0002674500000000 ] - [ 0.0001569100000000, 0.0001569100000000, -0.0000687400000000 ] - [ 0.0000756000000000, 0.0000756000000000, -0.0000676400000000 ] - [ -0.0000653300000000, 0.0001746100000000, -0.0002679800000000 ] - [ 0.0001746100000000, -0.0000653300000000, -0.0002679800000000 ] - [ -0.0003065700000000, -0.0003065700000000, -0.0002730000000000 ] - [ -0.0000748000000000, -0.0000748000000000, -0.0003334700000000 ] - [ 0.0004586400000000, -0.0000820800000000, -0.0006610300000000 ] - [ -0.0000820800000000, 0.0004586400000000, -0.0006610300000000 ] - [ -0.0000479400000000, -0.0000479400000000, -0.0000335700000000 ] - [ 0.0002731100000000, 0.0002731100000000, -0.0003318000000000 ] - [ -0.0002985400000000, 0.0001877900000000, -0.0006644400000000 ] - [ 0.0001877900000000, -0.0002985400000000, -0.0006644400000000 ] - [ -0.0000858200000000, -0.0000858200000000, -0.0000329000000000 ] - [ 0.0000734800000000, -0.0000324700000000, -0.0003820000000000 ] - [ 0.0000512500000000, -0.0000790600000000, -0.0002974700000000 ] - [ 0.0000830900000000, -0.0000489600000000, -0.0003097100000000 ] - [ 0.0000170100000000, -0.0000124900000000, -0.0003300000000000 ] - [ -0.0000967000000000, 0.0017159900000000, 0.0000867200000000 ] - [ -0.0002174000000000, 0.0002033900000000, 0.0005561000000000 ] - [ -0.0010518400000000, -0.0045838400000000, -0.0026918400000000 ] - [ -0.0002080900000000, -0.0003270800000000, 0.0004921000000000 ] - [ -0.0000324700000000, 0.0000734800000000, -0.0003820000000000 ] - [ -0.0000489600000000, 0.0000830900000000, -0.0003097100000000 ] - [ -0.0000790600000000, 0.0000512500000000, -0.0002974700000000 ] - [ -0.0000124900000000, 0.0000170100000000, -0.0003300000000000 ] - [ 0.0017159900000000, -0.0000967000000000, 0.0000867200000000 ] - [ -0.0045838400000000, -0.0010518400000000, -0.0026918400000000 ] - [ 0.0002033900000000, -0.0002174000000000, 0.0005561000000000 ] - [ -0.0003270800000000, -0.0002080900000000, 0.0004921000000000 ]