# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be1a158b-2c15-4ffb-a0cb-5233b9e62ec9/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 Sc2O3 / R-3c (167) / materials id 755313](https://mdr.nims.go.jp/datasets/af7c4a7f-eb7d-4f77-bf1c-e6121a1d485e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.661119253333336, 1.536397919999998, 4.717588503333328 ] # a - [ -2.661119256666664, 1.536397919999998, 4.717588503333328 ] # b - [ 0.000000003333336, -3.072795840000001, 4.717588503333328 ] # c points: - symbol: Sc # 1 coordinates: [ 0.856165410000000, 0.856165420000002, 0.856165410000000 ] mass: 44.955912 - symbol: Sc # 2 coordinates: [ 0.643834580000000, 0.643834580000002, 0.643834580000000 ] mass: 44.955912 - symbol: Sc # 3 coordinates: [ 0.356165420000000, 0.356165420000001, 0.356165420000000 ] mass: 44.955912 - symbol: Sc # 4 coordinates: [ 0.143834590000000, 0.143834580000001, 0.143834590000000 ] mass: 44.955912 - symbol: O # 5 coordinates: [ 0.048558690000000, 0.750000000000001, 0.451441320000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.548558680000000, 0.951441310000002, 0.250000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.250000000000000, 0.548558680000002, 0.951441310000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.750000000000000, 0.451441320000001, 0.048558690000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.451441320000000, 0.048558690000001, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.951441310000000, 0.250000000000002, 0.548558680000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.187890865492234, 0.108478841848353, 0.070657568606886 ] # a* - [ -0.187890865492234, 0.108478841440709, 0.070657568606887 ] # b* - [ -0.000000000000000, -0.216957683289062, 0.070657568606886 ] # c*unit_cell: lattice: - [ 5.322238510000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.661119260000000, 4.609193760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.152765510000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.522832080000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.643834580000000 ] mass: 44.955912 reduced_to: 2 - symbol: Sc # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.356165420000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.477167920000000 ] mass: 44.955912 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.856165420000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.977167920000000 ] mass: 44.955912 reduced_to: 2 - symbol: Sc # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.689498750000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.810501250000000 ] mass: 44.955912 reduced_to: 4 - symbol: Sc # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.189498750000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.310501250000000 ] mass: 44.955912 reduced_to: 2 - symbol: Sc # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.022832080000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.143834580000000 ] mass: 44.955912 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.631892020000000, 0.965225350000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.965225350000000, 0.333333330000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.666666670000000, 0.631892020000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.333333330000000, 0.368107980000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.034774650000000, 0.666666670000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.368107980000000, 0.034774650000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.298558680000000, 0.298558680000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.631892020000000, 0.666666670000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.333333330000000, 0.965225350000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.701441320000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.701441320000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.034774650000000, 0.368107980000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.965225350000000, 0.631892020000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 26 coordinates: [ 0.298558680000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.298558680000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 28 coordinates: [ 0.666666670000000, 0.034774650000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 29 coordinates: [ 0.368107980000000, 0.333333330000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.701441320000000, 0.701441320000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.644477020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.322238520000000, 9.218387520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.152765510000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.522832080000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.522832080000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.522832080000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.522832080000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.643834580000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.643834580000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.643834580000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.643834580000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.356165420000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.356165420000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.356165420000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.356165420000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.477167920000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.477167920000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.477167920000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.477167920000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.856165420000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.856165420000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.856165420000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.856165420000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.977167920000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.977167920000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.977167920000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.977167920000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.689498750000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.689498750000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.689498750000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.689498750000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.810501250000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.810501250000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.810501250000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.810501250000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.189498750000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.189498750000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.189498750000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.189498750000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.310501250000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.310501250000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.310501250000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.310501250000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.022832080000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.022832080000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.022832080000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.022832080000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.143834580000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.143834580000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.143834580000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.143834580000000 ] mass: 44.955912 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.315946010000000, 0.482612675000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.815946010000000, 0.482612675000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.315946010000000, 0.982612675000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.815946010000000, 0.982612675000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.482612675000000, 0.166666665000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.982612675000000, 0.166666665000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.482612675000000, 0.666666665000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.982612675000000, 0.666666665000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.333333335000000, 0.315946010000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.833333335000000, 0.315946010000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.333333335000000, 0.815946010000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.833333335000000, 0.815946010000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.166666665000000, 0.184053990000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.666666665000000, 0.184053990000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.166666665000000, 0.684053990000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.666666665000000, 0.684053990000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.017387325000000, 0.333333335000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.517387325000000, 0.333333335000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.017387325000000, 0.833333335000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.517387325000000, 0.833333335000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.184053990000000, 0.017387325000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.684053990000000, 0.017387325000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.184053990000000, 0.517387325000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.684053990000000, 0.517387325000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.149279340000000, 0.149279340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.649279340000000, 0.149279340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.149279340000000, 0.649279340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.649279340000000, 0.649279340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.315946010000000, 0.333333335000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.815946010000000, 0.333333335000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.315946010000000, 0.833333335000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.815946010000000, 0.833333335000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.166666665000000, 0.482612675000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.666666665000000, 0.482612675000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.166666665000000, 0.982612675000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.666666665000000, 0.982612675000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.350720660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.350720660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.850720660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.850720660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.350720660000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.850720660000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.350720660000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.850720660000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.017387325000000, 0.184053990000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.517387325000000, 0.184053990000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.017387325000000, 0.684053990000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.517387325000000, 0.684053990000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.482612675000000, 0.315946010000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.982612675000000, 0.315946010000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 99 coordinates: [ 0.482612675000000, 0.815946010000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 100 coordinates: [ 0.982612675000000, 0.815946010000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 101 coordinates: [ 0.149279340000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.649279340000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 103 coordinates: [ 0.149279340000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 104 coordinates: [ 0.649279340000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.149279340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.149279340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.649279340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.649279340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 109 coordinates: [ 0.333333335000000, 0.017387325000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 110 coordinates: [ 0.833333335000000, 0.017387325000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 111 coordinates: [ 0.333333335000000, 0.517387325000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 112 coordinates: [ 0.833333335000000, 0.517387325000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 113 coordinates: [ 0.184053990000000, 0.166666665000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.684053990000000, 0.166666665000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 115 coordinates: [ 0.184053990000000, 0.666666665000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 116 coordinates: [ 0.684053990000000, 0.666666665000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 117 coordinates: [ 0.350720660000000, 0.350720660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 118 coordinates: [ 0.850720660000000, 0.350720660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 119 coordinates: [ 0.350720660000000, 0.850720660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 120 coordinates: [ 0.850720660000000, 0.850720660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Sc) - [ 4.090127380000000, 0.053082260000000, 0.000000000000000 ] - [ -0.053082270000000, 4.090127380000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.653554630000000 ]- # 2 (Sc) - [ 4.090127384412180, -0.053082267642119, 0.000000000000000 ] - [ 0.053082262357881, 4.090127375587820, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.653554630000000 ]- # 3 (Sc) - [ 4.090127384412180, -0.053082267642119, 0.000000000000000 ] - [ 0.053082262357881, 4.090127375587820, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.653554630000000 ]- # 4 (Sc) - [ 4.090127380000000, 0.053082260000000, 0.000000000000000 ] - [ -0.053082270000000, 4.090127380000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.653554630000000 ]- # 5 (O) - [ -2.658940280000000, -0.117452630000000, 0.603628660000000 ] - [ -0.117452630000000, -2.794562900000000, -0.348505170000000 ] - [ 0.691581280000000, -0.399284630000000, -2.435703090000000 ]- # 6 (O) - [ -2.862374206321294, -0.000000001767140, 0.000000001486975 ] - [ -0.000000002480663, -2.591128973678706, 0.697010338734103 ] - [ -0.000000008129668, 0.798569272580559, -2.435703090000000 ]- # 7 (O) - [ -2.658940283678706, 0.117452632396060, -0.603628661486975 ] - [ 0.117452631851743, -2.794562896321295, -0.348505168734103 ] - [ -0.691581271870331, -0.399284642580559, -2.435703089999999 ]- # 8 (O) - [ -2.658940283678706, 0.117452632396060, -0.603628661486975 ] - [ 0.117452631851743, -2.794562896321295, -0.348505168734103 ] - [ -0.691581271870331, -0.399284642580559, -2.435703089999999 ]- # 9 (O) - [ -2.862374206321294, -0.000000001767140, 0.000000001486975 ] - [ -0.000000002480663, -2.591128973678706, 0.697010338734103 ] - [ -0.000000008129668, 0.798569272580559, -2.435703090000000 ]- # 10 (O) - [ -2.658940280000000, -0.117452630000000, 0.603628660000000 ] - [ -0.117452630000000, -2.794562900000000, -0.348505170000000 ] - [ 0.691581280000000, -0.399284630000000, -2.435703090000000 ]dielectric_constant: - [ 4.945891230000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.945891220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.582423710000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1611251200000000, 0.0005954900000000, -0.0007212500000000 ] - [ 0.0125426300000000, -0.0003283600000000, -0.0000018600000000 ] - [ 0.0013825300000000, -0.0061287400000000, -0.0002473200000000 ] - [ 0.0019602900000000, 0.0064467400000000, 0.0001782500000000 ] - [ -0.0138205500000000, 0.0066741700000000, -0.0035919300000000 ] - [ 0.0051064300000000, -0.0012073200000000, 0.0000068500000000 ] - [ 0.0140149700000000, -0.0093401900000000, -0.0107897900000000 ] - [ 0.0140467700000000, 0.0227589200000000, 0.0144663500000000 ] - [ -0.0074169800000000, -0.0055309200000000, -0.0020067600000000 ] - [ 0.0030159100000000, 0.0015717400000000, -0.0000080600000000 ] - [ 0.0093295400000000, -0.0138381300000000, 0.0099173100000000 ] - [ 0.0081287100000000, 0.0048417000000000, -0.0079437700000000 ] - [ 0.0298598800000000, -0.0259706300000000, -0.0137057600000000 ] - [ 0.0303304400000000, 0.0251268400000000, 0.0067998900000000 ] - [ -0.0141621300000000, 0.0003692400000000, 0.0068132500000000 ] - [ 0.0024578200000000, 0.0000123300000000, 0.0000116200000000 ] - [ -0.0016415400000000, -0.0009010000000000, -0.0005632700000000 ] - [ 0.0015564000000000, 0.0002861300000000, 0.0000015200000000 ] - [ 0.0007778600000000, -0.0010390100000000, -0.0022400400000000 ] - [ -0.0002998300000000, 0.0011263000000000, 0.0028020100000000 ] - [ -0.0000023000000000, -0.0004716500000000, 0.0003114800000000 ] - [ -0.0000059100000000, 0.0003556200000000, -0.0003660400000000 ] - [ -0.0007176000000000, -0.0000557200000000, 0.0001162400000000 ] - [ 0.0007394400000000, 0.0002164000000000, 0.0000155600000000 ] - [ 0.0081798500000000, -0.0145801000000000, 0.0140114800000000 ] - [ 0.0093735200000000, 0.0041124800000000, -0.0100991500000000 ] - [ -0.0074526800000000, -0.0042077700000000, -0.0039267100000000 ] - [ 0.0030184300000000, 0.0015926200000000, -0.0000143300000000 ] - [ -0.0060193800000000, 0.0000016200000000, 0.0000064700000000 ] - [ 0.0045179100000000, -0.0005668100000000, 0.0002992700000000 ] - [ -0.0007336400000000, -0.0024669800000000, 0.0001198200000000 ] - [ 0.0002571600000000, 0.0030335400000000, -0.0003566700000000 ] - [ 0.0007739100000000, -0.0004987600000000, -0.0014599100000000 ] - [ -0.0002967700000000, 0.0016709500000000, 0.0020197900000000 ] - [ -0.0016349000000000, -0.0003526600000000, -0.0006102400000000 ] - [ 0.0015517400000000, -0.0002808500000000, -0.0000174200000000 ] - [ -0.0227032300000000, 0.0010305100000000, 0.0001188600000000 ] - [ 0.0055770300000000, -0.0003698800000000, -0.0002720500000000 ] - [ 0.0003097000000000, -0.0034153800000000, -0.0006920800000000 ] - [ 0.0003145800000000, 0.0026566700000000, 0.0010009800000000 ] - [ -0.0008655700000000, 0.0000528800000000, -0.0000136800000000 ] - [ 0.0008623300000000, -0.0000262700000000, 0.0001890500000000 ] - [ -0.0000006100000000, -0.0005252100000000, -0.0001848900000000 ] - [ -0.0000026300000000, 0.0004787100000000, -0.0000563100000000 ] - [ -0.0005012000000000, 0.0002668500000000, -0.0005254500000000 ] - [ 0.0003889800000000, -0.0000024500000000, -0.0000026400000000 ] - [ -0.0001529100000000, -0.0004612400000000, 0.0014930100000000 ] - [ 0.0002946300000000, 0.0001986300000000, -0.0009586300000000 ] - [ 0.0125931700000000, -0.0026589500000000, 0.0015824700000000 ] - [ -0.0051048100000000, 0.0006290000000000, 0.0007925500000000 ] - [ -0.0033919800000000, 0.0055258800000000, 0.0023546100000000 ] - [ 0.0024608900000000, -0.0057965600000000, -0.0037565200000000 ] - [ -0.0085339200000000, 0.0027994900000000, -0.0007169400000000 ] - [ 0.0234314300000000, 0.0104252700000000, -0.0039759900000000 ] - [ 0.0039414600000000, -0.0067177200000000, 0.0001780700000000 ] - [ -0.0023814500000000, 0.0029361800000000, -0.0008816200000000 ] - [ 0.0391440100000000, -0.0039894900000000, 0.0113594700000000 ] - [ -0.0101618700000000, -0.0001179900000000, 0.0019013400000000 ] - [ 0.0002887800000000, 0.0022167200000000, -0.0008546700000000 ] - [ -0.0004014600000000, -0.0027347500000000, -0.0005009500000000 ] - [ 0.0163524700000000, 0.0031351300000000, 0.0061433400000000 ] - [ -0.0071449100000000, -0.0006018100000000, -0.0020265700000000 ] - [ 0.0012790700000000, 0.0053126300000000, 0.0000979900000000 ] - [ -0.0015751700000000, -0.0027954200000000, -0.0005221700000000 ] - [ 0.0088784200000000, 0.0035375100000000, -0.0082028600000000 ] - [ -0.0076862000000000, -0.0012590800000000, 0.0036818600000000 ] - [ -0.0002991100000000, 0.0019952300000000, -0.0002597100000000 ] - [ 0.0001013600000000, -0.0007705500000000, -0.0003151100000000 ] - [ 0.0025721100000000, 0.0089344600000000, -0.0020996900000000 ] - [ -0.0046065400000000, -0.0050492600000000, 0.0015578600000000 ] - [ 0.0178315600000000, -0.0082959000000000, -0.0061876400000000 ] - [ -0.0062881000000000, -0.0015495600000000, 0.0013783100000000 ] - [ 0.0058012800000000, 0.0026027000000000, -0.0022975900000000 ] - [ -0.0041059500000000, -0.0002311100000000, 0.0018358200000000 ] - [ -0.0000952300000000, 0.0022869800000000, 0.0022061400000000 ] - [ -0.0018645600000000, -0.0035083700000000, -0.0028382500000000 ] - [ 0.0007394600000000, 0.0003675400000000, -0.0005473200000000 ] - [ -0.0009301200000000, -0.0002670600000000, 0.0004063200000000 ] - [ 0.0000512600000000, 0.0002262700000000, 0.0000464700000000 ] - [ -0.0000297700000000, -0.0002630900000000, 0.0001283700000000 ] - [ 0.0010235300000000, 0.0000644800000000, 0.0003863500000000 ] - [ -0.0010304900000000, -0.0001612100000000, -0.0006733100000000 ] - [ 0.0002902600000000, 0.0004448500000000, 0.0001136200000000 ] - [ -0.0002529400000000, -0.0003751800000000, 0.0001405800000000 ] - [ 0.0004398300000000, 0.0012167700000000, 0.0052864800000000 ] - [ -0.0043755500000000, -0.0010824500000000, -0.0055534300000000 ] - [ 0.0010143300000000, -0.0009405200000000, 0.0013384600000000 ] - [ 0.0002434900000000, 0.0010343800000000, 0.0002713700000000 ] - [ -0.0030126700000000, 0.0041631700000000, -0.0021170300000000 ] - [ 0.0006894600000000, -0.0031121800000000, 0.0033559200000000 ] - [ 0.0043305900000000, -0.0027299700000000, -0.0030065200000000 ] - [ -0.0026447500000000, 0.0002695300000000, 0.0014969100000000 ] - [ 0.0006760700000000, 0.0000164300000000, 0.0001570700000000 ] - [ -0.0005640700000000, 0.0002320300000000, -0.0001905600000000 ] - [ -0.0003864700000000, 0.0006982300000000, 0.0005385700000000 ] - [ 0.0003527500000000, -0.0009221700000000, -0.0005236800000000 ] - [ -0.0003838500000000, 0.0001226200000000, 0.0003236200000000 ] - [ 0.0003308100000000, -0.0002451700000000, -0.0003874800000000 ] - [ 0.0001576000000000, -0.0000464600000000, -0.0000194000000000 ] - [ -0.0001892700000000, 0.0001273500000000, 0.0000954700000000 ] - [ -0.0003058700000000, 0.0011064400000000, 0.0011525700000000 ] - [ -0.0004035900000000, -0.0006613200000000, -0.0001669100000000 ] - [ 0.0035085000000000, 0.0011396900000000, -0.0019495000000000 ] - [ -0.0017182100000000, -0.0000402400000000, 0.0009886800000000 ] - [ 0.0031870500000000, -0.0010921800000000, -0.0002067200000000 ] - [ -0.0010319300000000, -0.0000487100000000, 0.0000962800000000 ] - [ -0.0011591800000000, 0.0023495800000000, -0.0019744100000000 ] - [ -0.0001176900000000, -0.0016422900000000, 0.0016258700000000 ] - [ -0.0001640800000000, 0.0003363600000000, 0.0002016900000000 ] - [ 0.0002167800000000, -0.0003213000000000, -0.0000152900000000 ] - [ 0.0005413100000000, -0.0000278000000000, 0.0001755400000000 ] - [ -0.0006056300000000, 0.0001321400000000, -0.0003607400000000 ] - [ 0.0003150400000000, 0.0000202400000000, 0.0002122000000000 ] - [ -0.0002691300000000, -0.0001603500000000, -0.0001824300000000 ] - [ 0.0003691000000000, 0.0003972600000000, -0.0003093600000000 ] - [ -0.0003324700000000, -0.0002550600000000, 0.0002659000000000 ] - [ 0.0014390300000000, 0.0003098300000000, 0.0021455600000000 ] - [ -0.0026032300000000, -0.0004239300000000, -0.0027872800000000 ] - [ -0.0001839500000000, 0.0002001300000000, 0.0000785300000000 ] - [ 0.0006300200000000, 0.0006716000000000, 0.0009863500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1590487300000000, 0.0005953700000000, -0.0006858800000000 ] - [ -0.0125389900000000, 0.0003354900000000, -0.0000580200000000 ] - [ -0.0013690400000000, 0.0060974200000000, 0.0002105800000000 ] - [ -0.0019475900000000, -0.0064446500000000, -0.0002260400000000 ] - [ 0.0137564800000000, -0.0065872500000000, 0.0035426700000000 ] - [ -0.0051051700000000, 0.0011696000000000, 0.0000075400000000 ] - [ -0.0139756300000000, 0.0094796000000000, 0.0108604000000000 ] - [ -0.0139435300000000, -0.0225857100000000, -0.0143163600000000 ] - [ 0.0074260300000000, 0.0055551300000000, 0.0020234100000000 ] - [ -0.0030055200000000, -0.0015936400000000, -0.0000095900000000 ] - [ -0.0093497200000000, 0.0138643000000000, -0.0099629600000000 ] - [ -0.0081801000000000, -0.0047973900000000, 0.0079015700000000 ] - [ -0.0294974400000000, 0.0255686900000000, 0.0135308500000000 ] - [ -0.0306464000000000, -0.0254802300000000, -0.0068962000000000 ] - [ 0.0141281600000000, -0.0005639300000000, -0.0067204600000000 ] - [ -0.0024501100000000, 0.0000119400000000, 0.0000124500000000 ] - [ 0.0016350600000000, 0.0008867900000000, 0.0005553800000000 ] - [ -0.0015537500000000, -0.0002895300000000, 0.0000002100000000 ] - [ -0.0007797900000000, 0.0010463900000000, 0.0022293500000000 ] - [ 0.0003006000000000, -0.0011239600000000, -0.0027908600000000 ] - [ 0.0000011800000000, 0.0004744300000000, -0.0002709900000000 ] - [ -0.0000038500000000, -0.0003497800000000, 0.0004073000000000 ] - [ 0.0007138500000000, 0.0000651600000000, -0.0000711300000000 ] - [ -0.0007413500000000, -0.0002158000000000, 0.0000172900000000 ] - [ -0.0081285300000000, 0.0144941100000000, -0.0139365900000000 ] - [ -0.0093061600000000, -0.0041562200000000, 0.0100891900000000 ] - [ 0.0073909700000000, 0.0041373300000000, 0.0038294600000000 ] - [ -0.0030037300000000, -0.0015720200000000, -0.0000147600000000 ] - [ 0.0060083600000000, 0.0000018800000000, 0.0000096300000000 ] - [ -0.0045078200000000, 0.0005718900000000, -0.0002454800000000 ] - [ 0.0007266700000000, 0.0024484500000000, -0.0000829800000000 ] - [ -0.0002526300000000, -0.0030202200000000, 0.0003960000000000 ] - [ -0.0007832300000000, 0.0005071200000000, 0.0014231100000000 ] - [ 0.0003042400000000, -0.0016595000000000, -0.0020514800000000 ] - [ 0.0016405900000000, 0.0003525700000000, 0.0005752600000000 ] - [ -0.0015554000000000, 0.0002964000000000, -0.0000207000000000 ] - [ 0.0227468200000000, -0.0010221900000000, 0.0001215700000000 ] - [ -0.0055606400000000, 0.0003768200000000, 0.0002815000000000 ] - [ -0.0003166300000000, 0.0033998300000000, 0.0007251500000000 ] - [ -0.0003136500000000, -0.0026625400000000, -0.0009642900000000 ] - [ 0.0008643100000000, -0.0000476900000000, -0.0000169800000000 ] - [ -0.0008670000000000, 0.0000151100000000, -0.0002281900000000 ] - [ 0.0000065500000000, 0.0005165000000000, 0.0001430400000000 ] - [ 0.0000024100000000, -0.0004796800000000, 0.0000263700000000 ] - [ 0.0004978600000000, -0.0002578600000000, 0.0005379900000000 ] - [ -0.0003822000000000, -0.0000013600000000, -0.0000019300000000 ] - [ 0.0001630600000000, 0.0004623100000000, -0.0014849100000000 ] - [ -0.0003015400000000, -0.0001970700000000, 0.0009592300000000 ] - [ -0.0123949900000000, 0.0027251200000000, -0.0017296000000000 ] - [ 0.0050937300000000, -0.0006930800000000, -0.0007810000000000 ] - [ 0.0033679800000000, -0.0055281200000000, -0.0023394300000000 ] - [ -0.0024866000000000, 0.0057627500000000, 0.0037628600000000 ] - [ 0.0084484100000000, -0.0027836400000000, 0.0006993000000000 ] - [ -0.0238607000000000, -0.0113419100000000, 0.0044964000000000 ] - [ -0.0039526800000000, 0.0066548400000000, -0.0001674500000000 ] - [ 0.0023230100000000, -0.0029513100000000, 0.0008778900000000 ] - [ -0.0361037800000000, 0.0036643600000000, -0.0098323000000000 ] - [ 0.0102873100000000, 0.0001046000000000, -0.0019488000000000 ] - [ -0.0002529000000000, -0.0022029300000000, 0.0008579100000000 ] - [ 0.0004317200000000, 0.0026820200000000, 0.0004968000000000 ] - [ -0.0162589900000000, -0.0031926700000000, -0.0061761100000000 ] - [ 0.0071082800000000, 0.0006467600000000, 0.0020434800000000 ] - [ -0.0013328300000000, -0.0052640600000000, -0.0001079800000000 ] - [ 0.0015426100000000, 0.0028285800000000, 0.0005290000000000 ] - [ -0.0097806500000000, -0.0035361600000000, 0.0074142800000000 ] - [ 0.0077080500000000, 0.0012536400000000, -0.0036322800000000 ] - [ 0.0003496000000000, -0.0019849500000000, 0.0002609400000000 ] - [ -0.0000448400000000, 0.0008176600000000, 0.0003078400000000 ] - [ -0.0025367700000000, -0.0088120100000000, 0.0020939900000000 ] - [ 0.0046197100000000, 0.0051286300000000, -0.0015710100000000 ] - [ -0.0179430900000000, 0.0088233900000000, 0.0065058800000000 ] - [ 0.0062715300000000, 0.0015675400000000, -0.0013800100000000 ] - [ -0.0057726300000000, -0.0025885700000000, 0.0022814200000000 ] - [ 0.0040921300000000, 0.0002314600000000, -0.0018435200000000 ] - [ 0.0000757600000000, -0.0022821700000000, -0.0021858200000000 ] - [ 0.0018571100000000, 0.0034852700000000, 0.0028194600000000 ] - [ -0.0007844900000000, -0.0003508800000000, 0.0005434900000000 ] - [ 0.0008809800000000, 0.0002824100000000, -0.0004081500000000 ] - [ -0.0000962900000000, -0.0002051500000000, -0.0000464700000000 ] - [ -0.0000141500000000, 0.0002776100000000, -0.0001318200000000 ] - [ -0.0010141700000000, -0.0001183700000000, -0.0003888600000000 ] - [ 0.0010362700000000, 0.0001115400000000, 0.0006660800000000 ] - [ -0.0002809900000000, -0.0004920000000000, -0.0001155500000000 ] - [ 0.0002566700000000, 0.0003261000000000, -0.0001439800000000 ] - [ -0.0004530400000000, -0.0012213000000000, -0.0052867200000000 ] - [ 0.0043589300000000, 0.0010866700000000, 0.0055327500000000 ] - [ -0.0010146600000000, 0.0009375700000000, -0.0013293600000000 ] - [ -0.0002381700000000, -0.0010004200000000, -0.0002683100000000 ] - [ 0.0030157900000000, -0.0041394800000000, 0.0021024100000000 ] - [ -0.0006910600000000, 0.0031046000000000, -0.0033368900000000 ] - [ -0.0042876300000000, 0.0027032700000000, 0.0029913100000000 ] - [ 0.0026344400000000, -0.0002755100000000, -0.0014908300000000 ] - [ -0.0006368500000000, 0.0000170500000000, -0.0001590900000000 ] - [ 0.0006010900000000, -0.0002021300000000, 0.0001868100000000 ] - [ 0.0004219800000000, -0.0006672500000000, -0.0005398400000000 ] - [ -0.0003144900000000, 0.0009485500000000, 0.0005204500000000 ] - [ 0.0003485300000000, -0.0001550100000000, -0.0003260900000000 ] - [ -0.0003676600000000, 0.0002160100000000, 0.0003883700000000 ] - [ -0.0001956500000000, 0.0000178600000000, 0.0000205000000000 ] - [ 0.0001534900000000, -0.0001605400000000, -0.0000940800000000 ] - [ 0.0003048200000000, -0.0011113700000000, -0.0011559000000000 ] - [ 0.0003919500000000, 0.0006623900000000, 0.0001707200000000 ] - [ -0.0035286100000000, -0.0011352300000000, 0.0019458300000000 ] - [ 0.0017222500000000, 0.0000340400000000, -0.0009859600000000 ] - [ -0.0031923000000000, 0.0010749600000000, 0.0001981400000000 ] - [ 0.0010374200000000, 0.0000451500000000, -0.0000859900000000 ] - [ 0.0011620300000000, -0.0023571400000000, 0.0019764300000000 ] - [ 0.0001268300000000, 0.0016406500000000, -0.0016342700000000 ] - [ 0.0001572400000000, -0.0002869900000000, -0.0002018200000000 ] - [ -0.0002249600000000, 0.0003707200000000, 0.0000163000000000 ] - [ -0.0005500700000000, 0.0000759500000000, -0.0001760900000000 ] - [ 0.0005977100000000, -0.0000816600000000, 0.0003619700000000 ] - [ -0.0002689700000000, -0.0000351700000000, -0.0002141000000000 ] - [ 0.0003145500000000, 0.0001436400000000, 0.0001808300000000 ] - [ -0.0003232300000000, -0.0004126100000000, 0.0003081400000000 ] - [ 0.0003796300000000, 0.0002390000000000, -0.0002660100000000 ] - [ -0.0014240800000000, -0.0003108600000000, -0.0021540700000000 ] - [ 0.0025895800000000, 0.0004291900000000, 0.0027823200000000 ] - [ 0.0001863600000000, -0.0001895300000000, -0.0000743900000000 ] - [ -0.0006273400000000, -0.0006737700000000, -0.0009900800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1394569900000000 ] - [ 0.0000242300000000, 0.0002459200000000, -0.0063698600000000 ] - [ -0.0002250900000000, -0.0001019800000000, -0.0063698600000000 ] - [ 0.0002008600000000, -0.0001439400000000, -0.0063698600000000 ] - [ 0.0035336300000000, -0.0145481900000000, 0.0017759800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016844300000000 ] - [ -0.0143659200000000, 0.0042138800000000, 0.0017759800000000 ] - [ 0.0108322900000000, 0.0103343100000000, 0.0017759800000000 ] - [ 0.0038717700000000, 0.0138355400000000, 0.0039366800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011782700000000 ] - [ 0.0100460400000000, -0.0102708200000000, 0.0039366800000000 ] - [ -0.0139178200000000, -0.0035647200000000, 0.0039366800000000 ] - [ -0.0136358100000000, 0.0000915600000000, -0.0189025600000000 ] - [ 0.0068972000000000, 0.0117631800000000, -0.0189025600000000 ] - [ 0.0067386200000000, -0.0118547400000000, -0.0189025600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060896000000000 ] - [ -0.0005977700000000, -0.0020304800000000, 0.0041207600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025520500000000 ] - [ -0.0014595600000000, 0.0015329200000000, 0.0041207600000000 ] - [ 0.0020573300000000, 0.0004975600000000, 0.0041207600000000 ] - [ 0.0003871800000000, -0.0001258800000000, 0.0038816500000000 ] - [ -0.0003026100000000, -0.0002723700000000, 0.0038816500000000 ] - [ -0.0000845700000000, 0.0003982500000000, 0.0038816500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036065400000000 ] - [ 0.0079324300000000, -0.0068713000000000, 0.0038780500000000 ] - [ -0.0099169300000000, -0.0034340400000000, 0.0038780500000000 ] - [ 0.0019845000000000, 0.0103053400000000, 0.0038780500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011944600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0124814300000000 ] - [ 0.0002715400000000, -0.0002674400000000, 0.0023891300000000 ] - [ 0.0000958400000000, 0.0003688800000000, 0.0023891300000000 ] - [ -0.0003673800000000, -0.0001014400000000, 0.0023891300000000 ] - [ -0.0022264700000000, 0.0019198700000000, 0.0041027800000000 ] - [ 0.0027758900000000, 0.0009682400000000, 0.0041027800000000 ] - [ -0.0005494200000000, -0.0028881100000000, 0.0041027800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025518600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0462472200000000 ] - [ 0.0002762000000000, 0.0009768500000000, -0.0005363600000000 ] - [ -0.0009840800000000, -0.0002492300000000, -0.0005363600000000 ] - [ 0.0007078700000000, -0.0007276200000000, -0.0005363600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046614800000000 ] - [ -0.0002040400000000, 0.0000680900000000, 0.0034603900000000 ] - [ 0.0000430500000000, -0.0002107500000000, 0.0034603900000000 ] - [ 0.0001609900000000, 0.0001426600000000, 0.0034603900000000 ] - [ -0.0005230100000000, 0.0014068700000000, 0.0043148400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020661900000000 ] - [ 0.0014798900000000, -0.0002504900000000, 0.0043148400000000 ] - [ -0.0009568800000000, -0.0011563700000000, 0.0043148400000000 ] - [ 0.0007277900000000, 0.0024230900000000, 0.0167694300000000 ] - [ -0.0032061700000000, 0.0007100300000000, 0.0031352100000000 ] - [ 0.0005519100000000, 0.0000888500000000, 0.0022281800000000 ] - [ -0.0027835600000000, -0.0016621300000000, 0.0041514200000000 ] - [ -0.0016943100000000, 0.0006025200000000, 0.0039813000000000 ] - [ -0.0048387800000000, -0.0105541300000000, 0.0198667600000000 ] - [ -0.0013314600000000, -0.0038456700000000, 0.0052118700000000 ] - [ 0.0015217500000000, -0.0022448600000000, 0.0032569200000000 ] - [ 0.0115595400000000, 0.0010865600000000, 0.0198667600000000 ] - [ 0.0039961800000000, 0.0007697600000000, 0.0052118700000000 ] - [ 0.0003253600000000, -0.0017685800000000, 0.0039813000000000 ] - [ 0.0011832300000000, 0.0024403100000000, 0.0032569200000000 ] - [ 0.0017345600000000, -0.0018418300000000, 0.0167694300000000 ] - [ -0.0001990000000000, -0.0005223900000000, 0.0022281800000000 ] - [ -0.0000476700000000, 0.0032417000000000, 0.0041514200000000 ] - [ 0.0022179900000000, 0.0024216100000000, 0.0031352100000000 ] - [ -0.0024623500000000, -0.0005812600000000, 0.0167694300000000 ] - [ 0.0028312300000000, -0.0015795700000000, 0.0041514200000000 ] - [ 0.0009881800000000, -0.0031316400000000, 0.0031352100000000 ] - [ -0.0003529000000000, 0.0004335400000000, 0.0022281800000000 ] - [ -0.0026647200000000, 0.0030759200000000, 0.0052118700000000 ] - [ 0.0013689600000000, 0.0011660600000000, 0.0039813000000000 ] - [ -0.0067207600000000, 0.0094675700000000, 0.0198667600000000 ] - [ -0.0027049900000000, -0.0001954400000000, 0.0032569200000000 ] - [ -0.0011658400000000, 0.0035312800000000, -0.0047885800000000 ] - [ 0.0019271900000000, 0.0001954700000000, -0.0008669800000000 ] - [ 0.0013719100000000, -0.0017667600000000, -0.0020738900000000 ] - [ -0.0010741500000000, -0.0013869000000000, -0.0011869500000000 ] - [ -0.0005745300000000, 0.0008099900000000, -0.0031828100000000 ] - [ 0.0004298600000000, 0.0008808600000000, -0.0025435000000000 ] - [ -0.0001050300000000, 0.0005111400000000, -0.0020153700000000 ] - [ 0.0002266400000000, 0.0011638000000000, -0.0023357300000000 ] - [ -0.0004142100000000, -0.0009025500000000, -0.0031828100000000 ] - [ -0.0011212000000000, -0.0003856300000000, -0.0023357300000000 ] - [ -0.0009777700000000, -0.0000681600000000, -0.0025435000000000 ] - [ -0.0003901500000000, -0.0003465400000000, -0.0020153700000000 ] - [ 0.0036411000000000, -0.0007559900000000, -0.0047885800000000 ] - [ -0.0022160100000000, -0.0003047300000000, -0.0020738900000000 ] - [ -0.0006640200000000, 0.0016236900000000, -0.0011869500000000 ] - [ -0.0007943100000000, -0.0017667300000000, -0.0008669800000000 ] - [ -0.0011328700000000, 0.0015712600000000, -0.0008669800000000 ] - [ 0.0008441000000000, 0.0020714800000000, -0.0020738900000000 ] - [ -0.0024752600000000, -0.0027752900000000, -0.0047885800000000 ] - [ 0.0017381700000000, -0.0002367900000000, -0.0011869500000000 ] - [ 0.0009887400000000, 0.0000925600000000, -0.0031828100000000 ] - [ 0.0004951800000000, -0.0001646100000000, -0.0020153700000000 ] - [ 0.0008945600000000, -0.0007781700000000, -0.0023357300000000 ] - [ 0.0005479100000000, -0.0008127000000000, -0.0025435000000000 ] - [ 0.0009963400000000, -0.0005861800000000, -0.0026368800000000 ] - [ 0.0005267100000000, -0.0004884200000000, -0.0028319500000000 ] - [ 0.0005385700000000, 0.0000581000000000, -0.0021809800000000 ] - [ 0.0007609100000000, -0.0006975900000000, -0.0024423300000000 ] - [ 0.0012808900000000, -0.0012897600000000, -0.0021477700000000 ] - [ -0.0006792100000000, -0.0001601800000000, -0.0004028500000000 ] - [ -0.0024508500000000, 0.0045769200000000, -0.0059386800000000 ] - [ 0.0019610400000000, 0.0003725500000000, -0.0019316600000000 ] - [ -0.0027383100000000, -0.0044109600000000, -0.0059386800000000 ] - [ 0.0004783300000000, -0.0005081200000000, -0.0004028500000000 ] - [ -0.0013031500000000, 0.0015120300000000, -0.0019316600000000 ] - [ 0.0004765200000000, 0.0017541700000000, -0.0021477700000000 ] - [ -0.0002189700000000, -0.0004954700000000, -0.0021809800000000 ] - [ -0.0010058200000000, -0.0005697700000000, -0.0026368800000000 ] - [ -0.0006863400000000, -0.0002119400000000, -0.0028319500000000 ] - [ -0.0009845900000000, -0.0003101700000000, -0.0024423300000000 ] - [ 0.0001596300000000, 0.0007003600000000, -0.0028319500000000 ] - [ -0.0003196000000000, 0.0004373700000000, -0.0021809800000000 ] - [ 0.0000094800000000, 0.0011559500000000, -0.0026368800000000 ] - [ 0.0002236800000000, 0.0010077600000000, -0.0024423300000000 ] - [ 0.0051891600000000, -0.0001659600000000, -0.0059386800000000 ] - [ -0.0017574100000000, -0.0004644000000000, -0.0021477700000000 ] - [ 0.0002008800000000, 0.0006683100000000, -0.0004028500000000 ] - [ -0.0006578800000000, -0.0018845800000000, -0.0019316600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1415368300000000 ] - [ -0.0000295600000000, -0.0002530300000000, 0.0063802100000000 ] - [ 0.0002339200000000, 0.0001009100000000, 0.0063802100000000 ] - [ -0.0002043500000000, 0.0001521200000000, 0.0063802100000000 ] - [ -0.0035999400000000, 0.0145727200000000, -0.0018507900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016630000000000 ] - [ 0.0144203100000000, -0.0041687200000000, -0.0018507900000000 ] - [ -0.0108203700000000, -0.0104040000000000, -0.0018507900000000 ] - [ -0.0038876100000000, -0.0139582200000000, -0.0039352400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011930400000000 ] - [ -0.0101443700000000, 0.0103458800000000, -0.0039352400000000 ] - [ 0.0140319800000000, 0.0036123400000000, -0.0039352400000000 ] - [ 0.0135994800000000, -0.0000028300000000, 0.0191348500000000 ] - [ -0.0068021900000000, -0.0117760800000000, 0.0191348500000000 ] - [ -0.0067972900000000, 0.0117789100000000, 0.0191348500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061465200000000 ] - [ 0.0005888000000000, 0.0019845800000000, -0.0041384600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025767200000000 ] - [ 0.0014243000000000, -0.0015022100000000, -0.0041384600000000 ] - [ -0.0020131000000000, -0.0004823700000000, -0.0041384600000000 ] - [ -0.0003828800000000, 0.0001031300000000, -0.0038542200000000 ] - [ 0.0002807500000000, 0.0002800200000000, -0.0038542200000000 ] - [ 0.0001021200000000, -0.0003831500000000, -0.0038542200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036131600000000 ] - [ -0.0079176800000000, 0.0069325900000000, -0.0039932900000000 ] - [ 0.0099626400000000, 0.0033906100000000, -0.0039932900000000 ] - [ -0.0020449600000000, -0.0103232100000000, -0.0039932900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011726500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0123660500000000 ] - [ -0.0002744700000000, 0.0002839800000000, -0.0023832600000000 ] - [ -0.0001087000000000, -0.0003796900000000, -0.0023832600000000 ] - [ 0.0003831700000000, 0.0000957100000000, -0.0023832600000000 ] - [ 0.0022432900000000, -0.0019536200000000, -0.0041560500000000 ] - [ -0.0028135300000000, -0.0009659400000000, -0.0041560500000000 ] - [ 0.0005702400000000, 0.0029195600000000, -0.0041560500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025780500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0471491500000000 ] - [ -0.0002750000000000, -0.0009762100000000, 0.0005800700000000 ] - [ 0.0009829200000000, 0.0002499500000000, 0.0005800700000000 ] - [ -0.0007079200000000, 0.0007262600000000, 0.0005800700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046819400000000 ] - [ 0.0002102600000000, -0.0000740300000000, -0.0035103400000000 ] - [ -0.0000410100000000, 0.0002191000000000, -0.0035103400000000 ] - [ -0.0001692400000000, -0.0001450700000000, -0.0035103400000000 ] - [ 0.0005379900000000, -0.0014189500000000, -0.0043360600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020803100000000 ] - [ -0.0014978400000000, 0.0002435600000000, -0.0043360600000000 ] - [ 0.0009598600000000, 0.0011753900000000, -0.0043360600000000 ] - [ -0.0003900100000000, -0.0019144100000000, -0.0174489400000000 ] - [ 0.0032219300000000, -0.0007563000000000, -0.0031614100000000 ] - [ -0.0005492900000000, -0.0001467000000000, -0.0022517400000000 ] - [ 0.0027956800000000, 0.0016200000000000, -0.0041898900000000 ] - [ 0.0016749000000000, -0.0006336900000000, -0.0039952300000000 ] - [ 0.0043711700000000, 0.0098981400000000, -0.0196451200000000 ] - [ 0.0013028200000000, 0.0038509800000000, -0.0052265700000000 ] - [ -0.0015761500000000, 0.0022403700000000, -0.0032665500000000 ] - [ -0.0107576300000000, -0.0011635200000000, -0.0196451200000000 ] - [ -0.0039864600000000, -0.0007972100000000, -0.0052265700000000 ] - [ -0.0002886600000000, 0.0017673500000000, -0.0039952300000000 ] - [ -0.0011521400000000, -0.0024851800000000, -0.0032665500000000 ] - [ -0.0014629200000000, 0.0012949600000000, -0.0174489400000000 ] - [ 0.0001476000000000, 0.0005490500000000, -0.0022517400000000 ] - [ 0.0000051200000000, -0.0032311400000000, -0.0041898900000000 ] - [ -0.0022659400000000, -0.0024121300000000, -0.0031614100000000 ] - [ 0.0018529300000000, 0.0006194500000000, -0.0174489400000000 ] - [ -0.0028008100000000, 0.0016111300000000, -0.0041898900000000 ] - [ -0.0009559900000000, 0.0031684300000000, -0.0031614100000000 ] - [ 0.0004016900000000, -0.0004023500000000, -0.0022517400000000 ] - [ 0.0026836400000000, -0.0030537700000000, -0.0052265700000000 ] - [ -0.0013862400000000, -0.0011336600000000, -0.0039952300000000 ] - [ 0.0063864500000000, -0.0087346200000000, -0.0196451200000000 ] - [ 0.0027283000000000, 0.0002448000000000, -0.0032665500000000 ] - [ 0.0011360200000000, -0.0034736700000000, 0.0047686700000000 ] - [ -0.0019447600000000, -0.0001947200000000, 0.0008853300000000 ] - [ -0.0013862000000000, 0.0017681100000000, 0.0021082100000000 ] - [ 0.0010690500000000, 0.0013929600000000, 0.0012151800000000 ] - [ 0.0005251900000000, -0.0007970600000000, 0.0031849700000000 ] - [ -0.0004638800000000, -0.0008665800000000, 0.0025526200000000 ] - [ 0.0000652900000000, -0.0004992600000000, 0.0020312500000000 ] - [ -0.0002622800000000, -0.0011480700000000, 0.0023441400000000 ] - [ 0.0004276800000000, 0.0008533600000000, 0.0031849700000000 ] - [ 0.0011254000000000, 0.0003469000000000, 0.0023441400000000 ] - [ 0.0009824100000000, 0.0000315600000000, 0.0025526200000000 ] - [ 0.0003997200000000, 0.0003061700000000, 0.0020312500000000 ] - [ -0.0035762900000000, 0.0007530100000000, 0.0047686700000000 ] - [ 0.0022243300000000, 0.0003164300000000, 0.0021082100000000 ] - [ 0.0006718100000000, -0.0016223100000000, 0.0012151800000000 ] - [ 0.0008037500000000, 0.0017815700000000, 0.0008853300000000 ] - [ 0.0011410100000000, -0.0015868500000000, 0.0008853300000000 ] - [ -0.0008381300000000, -0.0020845400000000, 0.0021082100000000 ] - [ 0.0024402700000000, 0.0027206500000000, 0.0047686700000000 ] - [ -0.0017408600000000, 0.0002293500000000, 0.0012151800000000 ] - [ -0.0009528700000000, -0.0000563000000000, 0.0031849700000000 ] - [ -0.0004650100000000, 0.0001930900000000, 0.0020312500000000 ] - [ -0.0008631200000000, 0.0008011700000000, 0.0023441400000000 ] - [ -0.0005185400000000, 0.0008350200000000, 0.0025526200000000 ] - [ -0.0010406400000000, 0.0005601400000000, 0.0026505600000000 ] - [ -0.0005612500000000, 0.0004641200000000, 0.0028459200000000 ] - [ -0.0005747400000000, -0.0000924500000000, 0.0021889100000000 ] - [ -0.0007998600000000, 0.0006777700000000, 0.0024531600000000 ] - [ -0.0012925600000000, 0.0012992600000000, 0.0021423200000000 ] - [ 0.0006824600000000, 0.0001649200000000, 0.0003958900000000 ] - [ 0.0024826200000000, -0.0046303300000000, 0.0059916400000000 ] - [ -0.0019777600000000, -0.0003707700000000, 0.0019337100000000 ] - [ 0.0027686800000000, 0.0044651800000000, 0.0059916400000000 ] - [ -0.0004840500000000, 0.0005085700000000, 0.0003958900000000 ] - [ 0.0013099800000000, -0.0015274000000000, 0.0019337100000000 ] - [ -0.0004789100000000, -0.0017690200000000, 0.0021423200000000 ] - [ 0.0002073100000000, 0.0005439600000000, 0.0021889100000000 ] - [ 0.0010054200000000, 0.0006211500000000, 0.0026505600000000 ] - [ 0.0006825600000000, 0.0002539900000000, 0.0028459200000000 ] - [ 0.0009868900000000, 0.0003538100000000, 0.0024531600000000 ] - [ -0.0001213100000000, -0.0007181100000000, 0.0028459200000000 ] - [ 0.0003674300000000, -0.0004515100000000, 0.0021889100000000 ] - [ 0.0000352200000000, -0.0011812900000000, 0.0026505600000000 ] - [ -0.0001870300000000, -0.0010315800000000, 0.0024531600000000 ] - [ -0.0052513000000000, 0.0001651600000000, 0.0059916400000000 ] - [ 0.0017714700000000, 0.0004697600000000, 0.0021423200000000 ] - [ -0.0001984000000000, -0.0006734900000000, 0.0003958900000000 ] - [ 0.0006677800000000, 0.0018981700000000, 0.0019337100000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0124245400000000, -0.0055244400000000, 0.0007013700000000 ] - [ -0.0051138300000000, 0.0007687900000000, -0.0032572400000000 ] - [ -0.0033877600000000, 0.0027859400000000, 0.0005248100000000 ] - [ 0.0024987500000000, -0.0046239800000000, -0.0028289400000000 ] - [ 0.0010159600000000, -0.0018468000000000, 0.0006721300000000 ] - [ 0.0002442400000000, 0.0022853600000000, 0.0007970200000000 ] - [ -0.0043799000000000, -0.0001901100000000, 0.0022180400000000 ] - [ 0.0004670600000000, -0.0004834700000000, -0.0036070400000000 ] - [ 0.0002623800000000, -0.0023012400000000, -0.0003178400000000 ] - [ -0.0004216000000000, 0.0018412000000000, -0.0011767000000000 ] - [ -0.0102306200000000, 0.0014900600000000, -0.0039834900000000 ] - [ 0.0390426900000000, 0.0029794500000000, -0.0119102200000000 ] - [ 0.0026040400000000, 0.0075122900000000, -0.0026693900000000 ] - [ -0.0046257300000000, -0.0050282700000000, 0.0013872900000000 ] - [ 0.0178688800000000, -0.0073134300000000, -0.0063999200000000 ] - [ -0.0063100500000000, -0.0006851500000000, -0.0027202900000000 ] - [ 0.0001768300000000, -0.0001242400000000, 0.0005555300000000 ] - [ -0.0001724500000000, 0.0001438800000000, 0.0007860600000000 ] - [ -0.0003727700000000, 0.0000076800000000, 0.0010209200000000 ] - [ 0.0003546800000000, -0.0000612100000000, 0.0005491300000000 ] - [ 0.0002245500000000, 0.0004800900000000, 0.0010287600000000 ] - [ -0.0001686600000000, -0.0002247100000000, 0.0002355700000000 ] - [ 0.0005443400000000, -0.0001131300000000, 0.0007126200000000 ] - [ -0.0006024200000000, -0.0001076100000000, 0.0010071400000000 ] - [ -0.0001159100000000, 0.0009984100000000, -0.0004927700000000 ] - [ -0.0011666200000000, -0.0003594600000000, 0.0012889400000000 ] - [ 0.0031858700000000, 0.0013216500000000, 0.0027482200000000 ] - [ -0.0010344600000000, -0.0002951500000000, -0.0005038200000000 ] - [ 0.0006583500000000, -0.0003003600000000, 0.0009950900000000 ] - [ -0.0005831900000000, 0.0001643600000000, 0.0005039400000000 ] - [ -0.0004097000000000, 0.0004956900000000, 0.0009030700000000 ] - [ 0.0003401100000000, -0.0004402600000000, 0.0005578700000000 ] - [ -0.0000784200000000, 0.0035673500000000, 0.0013636700000000 ] - [ -0.0018725600000000, -0.0007132700000000, -0.0010892100000000 ] - [ 0.0057983400000000, 0.0018752700000000, -0.0011866300000000 ] - [ -0.0041168700000000, -0.0035439600000000, 0.0019324000000000 ] - [ 0.0162847800000000, -0.0006461800000000, -0.0017438800000000 ] - [ -0.0071609800000000, 0.0033868300000000, 0.0001970900000000 ] - [ -0.0015612100000000, 0.0026997700000000, -0.0022254600000000 ] - [ 0.0013241300000000, -0.0064806700000000, 0.0000511800000000 ] - [ 0.0010198500000000, 0.0002150400000000, 0.0004080500000000 ] - [ -0.0010380900000000, 0.0003167500000000, 0.0011102400000000 ] - [ -0.0002517800000000, 0.0003993800000000, 0.0003768600000000 ] - [ 0.0002854100000000, -0.0009650200000000, 0.0009677900000000 ] - [ 0.0006310000000000, -0.0013251300000000, -0.0006634300000000 ] - [ -0.0001815700000000, 0.0005410300000000, 0.0002012800000000 ] - [ -0.0026008100000000, 0.0002157300000000, -0.0017644100000000 ] - [ 0.0014483400000000, 0.0000692200000000, 0.0052420700000000 ] - [ -0.1161258800000000, -0.0020545000000000, 0.0381934100000000 ] - [ 0.0041485900000000, 0.0001365000000000, -0.0000013700000000 ] - [ 0.0000744300000000, -0.0022103700000000, 0.0003111700000000 ] - [ -0.0003910100000000, 0.0031828500000000, 0.0009564600000000 ] - [ 0.0004001900000000, -0.0014383000000000, 0.0012537800000000 ] - [ 0.0030052300000000, 0.0048794200000000, -0.0023241700000000 ] - [ -0.0044127900000000, 0.0025218200000000, 0.0022074900000000 ] - [ 0.0021666300000000, -0.0002104500000000, 0.0004003900000000 ] - [ -0.0033869100000000, -0.0031273400000000, 0.0037595100000000 ] - [ 0.0025336200000000, 0.0002071300000000, 0.0000629900000000 ] - [ 0.0023382900000000, -0.0044931100000000, -0.0047318800000000 ] - [ 0.0006460100000000, 0.0010932500000000, 0.0011688000000000 ] - [ -0.0065706000000000, 0.0009946700000000, 0.0002585600000000 ] - [ 0.0033876000000000, -0.0011180400000000, 0.0011006900000000 ] - [ 0.0070557400000000, -0.0048723000000000, 0.0014380500000000 ] - [ 0.0070944800000000, 0.0116810000000000, 0.0049106100000000 ] - [ 0.0186803800000000, 0.0136334400000000, 0.0003103900000000 ] - [ 0.0095662800000000, -0.0102625300000000, 0.0047432300000000 ] - [ 0.0020635800000000, 0.0003598300000000, 0.0001665300000000 ] - [ -0.0047854400000000, -0.0019542900000000, 0.0030921500000000 ] - [ -0.0000512200000000, -0.0014574100000000, 0.0002288500000000 ] - [ 0.0003925400000000, 0.0019977700000000, -0.0003312900000000 ] - [ 0.0046179400000000, -0.0018884800000000, -0.0112659000000000 ] - [ 0.0009371700000000, 0.0002930300000000, 0.0015436800000000 ] - [ -0.0004528300000000, -0.0000692400000000, -0.0001206700000000 ] - [ 0.0005069600000000, -0.0002684700000000, -0.0006220800000000 ] - [ 0.0005766400000000, -0.0004760600000000, -0.0014073200000000 ] - [ -0.0000082800000000, 0.0001880500000000, 0.0001231400000000 ] - [ -0.0002981700000000, 0.0001274300000000, -0.0004762300000000 ] - [ 0.0003209300000000, 0.0001163500000000, -0.0004668300000000 ] - [ -0.0000535800000000, 0.0000760100000000, -0.0004700200000000 ] - [ -0.0000546700000000, 0.0003356100000000, -0.0005186200000000 ] - [ -0.0003293300000000, -0.0001101200000000, -0.0005110500000000 ] - [ 0.0000357900000000, -0.0001305000000000, -0.0005121600000000 ] - [ -0.0001089700000000, -0.0003035800000000, -0.0005049400000000 ] - [ -0.0001091400000000, 0.0001315400000000, -0.0004020300000000 ] - [ 0.0000627500000000, 0.0002462700000000, -0.0010855700000000 ] - [ 0.0000574400000000, -0.0000800700000000, 0.0001683100000000 ] - [ 0.0001217500000000, 0.0002371500000000, -0.0002117500000000 ] - [ -0.0006837500000000, -0.0005100800000000, -0.0006894400000000 ] - [ 0.0004102000000000, -0.0006157300000000, -0.0004156400000000 ] - [ -0.0001360100000000, 0.0005337100000000, -0.0006025100000000 ] - [ -0.0010633100000000, 0.0004806800000000, -0.0004905000000000 ] - [ 0.0008720600000000, -0.0000494400000000, -0.0005359600000000 ] - [ -0.0000862400000000, 0.0000376800000000, -0.0003434000000000 ] - [ 0.0003318900000000, -0.0002232100000000, -0.0005616500000000 ] - [ 0.0004599600000000, -0.0001489400000000, -0.0006082200000000 ] - [ -0.0000762000000000, 0.0000789700000000, -0.0004352100000000 ] - [ 0.0005555000000000, -0.0012160000000000, -0.0016933800000000 ] - [ -0.0000213400000000, 0.0003209800000000, 0.0005824200000000 ] - [ -0.0004708700000000, 0.0000632900000000, -0.0003657600000000 ] - [ 0.0004905100000000, 0.0005844900000000, -0.0005667500000000 ] - [ -0.0002207200000000, -0.0010513400000000, 0.0007596100000000 ] - [ -0.0001593700000000, 0.0011486300000000, -0.0000964700000000 ] - [ 0.0035081500000000, -0.0019945300000000, 0.0085351200000000 ] - [ 0.0111504000000000, 0.0002047500000000, -0.0110699000000000 ] - [ 0.0023219100000000, 0.0048822000000000, 0.0022324400000000 ] - [ 0.0006271600000000, -0.0016114300000000, -0.0003418400000000 ] - [ 0.0025155700000000, -0.0005196300000000, 0.0015331500000000 ] - [ -0.0034220700000000, 0.0059738800000000, -0.0069859300000000 ] - [ 0.0000612500000000, -0.0006282300000000, -0.0005557500000000 ] - [ 0.0000649000000000, 0.0005379700000000, 0.0001515400000000 ] - [ -0.0019017500000000, 0.0000223000000000, -0.0009738200000000 ] - [ 0.0017212100000000, -0.0001160600000000, -0.0006024400000000 ] - [ -0.0006555500000000, -0.0003541900000000, -0.0005254200000000 ] - [ 0.0005497300000000, -0.0000069300000000, -0.0000058200000000 ] - [ -0.0003731200000000, -0.0005152000000000, 0.0002821300000000 ] - [ 0.0005834900000000, 0.0012254500000000, -0.0016987700000000 ] - [ -0.0044501700000000, -0.0071300400000000, -0.0080832000000000 ] - [ 0.0032282700000000, 0.0004017900000000, 0.0006225700000000 ] - [ -0.0006599900000000, -0.0006561000000000, 0.0008459500000000 ] - [ 0.0005289100000000, 0.0020723300000000, -0.0002349600000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0125589700000000, 0.0052088600000000, -0.0004230200000000 ] - [ 0.0050857200000000, -0.0007665300000000, 0.0031713700000000 ] - [ 0.0033720500000000, -0.0027901000000000, -0.0005762500000000 ] - [ -0.0024479100000000, 0.0046058800000000, 0.0027508500000000 ] - [ -0.0010130200000000, 0.0018262700000000, -0.0006624000000000 ] - [ -0.0002363900000000, -0.0022610100000000, -0.0008010900000000 ] - [ 0.0043548800000000, 0.0001858800000000, -0.0022221600000000 ] - [ -0.0004271100000000, 0.0004895700000000, 0.0036103500000000 ] - [ -0.0002810500000000, 0.0022357600000000, 0.0002964800000000 ] - [ 0.0004125400000000, -0.0018116800000000, 0.0011596000000000 ] - [ 0.0102165700000000, -0.0015016200000000, 0.0039982900000000 ] - [ -0.0361988600000000, -0.0026720400000000, 0.0104319100000000 ] - [ -0.0025048700000000, -0.0074651300000000, 0.0026783500000000 ] - [ 0.0046016000000000, 0.0050311500000000, -0.0013669000000000 ] - [ -0.0179038700000000, 0.0077993200000000, 0.0067062400000000 ] - [ 0.0062498900000000, 0.0006677000000000, 0.0027116900000000 ] - [ -0.0001746400000000, 0.0001099300000000, -0.0005579500000000 ] - [ 0.0001700800000000, -0.0001386000000000, -0.0007741400000000 ] - [ 0.0003602700000000, -0.0000051300000000, -0.0010163800000000 ] - [ -0.0003426400000000, 0.0000606100000000, -0.0005401500000000 ] - [ -0.0002175200000000, -0.0004748900000000, -0.0009835200000000 ] - [ 0.0001529300000000, 0.0002301400000000, -0.0001905300000000 ] - [ -0.0005465800000000, 0.0001238100000000, -0.0006573700000000 ] - [ 0.0006003900000000, 0.0001005400000000, -0.0009664000000000 ] - [ 0.0001270700000000, -0.0010060400000000, 0.0004627500000000 ] - [ 0.0011538400000000, 0.0003596900000000, -0.0013246100000000 ] - [ -0.0031949200000000, -0.0013314500000000, -0.0027592900000000 ] - [ 0.0010342200000000, 0.0002947200000000, 0.0004583000000000 ] - [ -0.0006544200000000, 0.0002982800000000, -0.0009470400000000 ] - [ 0.0005804200000000, -0.0001591200000000, -0.0004556800000000 ] - [ 0.0003973200000000, -0.0005021200000000, -0.0008549900000000 ] - [ -0.0003269800000000, 0.0004407100000000, -0.0005091000000000 ] - [ 0.0000918600000000, -0.0035445900000000, -0.0013934600000000 ] - [ 0.0018503000000000, 0.0007296300000000, 0.0010537300000000 ] - [ -0.0057736300000000, -0.0018529300000000, 0.0011155400000000 ] - [ 0.0040814900000000, 0.0035023500000000, -0.0019370600000000 ] - [ -0.0163217300000000, 0.0003393400000000, 0.0014593700000000 ] - [ 0.0070921300000000, -0.0033385900000000, -0.0001505300000000 ] - [ 0.0015575900000000, -0.0027094000000000, 0.0022590400000000 ] - [ -0.0012878300000000, 0.0064259700000000, -0.0000028600000000 ] - [ -0.0010185200000000, -0.0002042300000000, -0.0004330600000000 ] - [ 0.0010274200000000, -0.0003249800000000, -0.0011370500000000 ] - [ 0.0002592000000000, -0.0004130100000000, -0.0004137000000000 ] - [ -0.0002865900000000, 0.0009611900000000, -0.0009918300000000 ] - [ -0.0006288800000000, 0.0013163600000000, 0.0006619800000000 ] - [ 0.0001881400000000, -0.0005355100000000, -0.0001987300000000 ] - [ 0.0025908900000000, -0.0002107300000000, 0.0017639300000000 ] - [ -0.0014157700000000, -0.0000666900000000, -0.0051980100000000 ] - [ 0.1134651100000000, 0.0017658200000000, -0.0368138700000000 ] - [ -0.0041266000000000, -0.0001775800000000, 0.0000069800000000 ] - [ -0.0000858900000000, 0.0021616500000000, -0.0003055300000000 ] - [ 0.0003915100000000, -0.0032106000000000, -0.0009528500000000 ] - [ -0.0004555200000000, 0.0014064400000000, -0.0012345900000000 ] - [ -0.0030110700000000, -0.0048306400000000, 0.0022960300000000 ] - [ 0.0043206500000000, -0.0025802400000000, -0.0022405400000000 ] - [ -0.0021955900000000, 0.0001961000000000, -0.0003875200000000 ] - [ 0.0033621000000000, 0.0031203100000000, -0.0037928100000000 ] - [ -0.0024781400000000, -0.0002382300000000, -0.0000497600000000 ] - [ -0.0022861000000000, 0.0044137300000000, 0.0046842800000000 ] - [ -0.0006074300000000, -0.0011077200000000, -0.0011509100000000 ] - [ 0.0065183900000000, -0.0007780900000000, -0.0002487100000000 ] - [ -0.0034032400000000, 0.0011269200000000, -0.0010913100000000 ] - [ -0.0070933700000000, 0.0049500100000000, -0.0014157300000000 ] - [ -0.0070541500000000, -0.0114767500000000, -0.0048335100000000 ] - [ -0.0188296800000000, -0.0138084000000000, -0.0003016600000000 ] - [ -0.0094051400000000, 0.0101103200000000, -0.0046608100000000 ] - [ -0.0020128800000000, -0.0003182800000000, -0.0001718700000000 ] - [ 0.0048035900000000, 0.0019288900000000, -0.0030811400000000 ] - [ 0.0000504400000000, 0.0015086400000000, -0.0002237700000000 ] - [ -0.0003876800000000, -0.0019529100000000, 0.0003441900000000 ] - [ -0.0045750500000000, 0.0019411200000000, 0.0113169000000000 ] - [ -0.0009368100000000, -0.0002428200000000, -0.0015152900000000 ] - [ 0.0004528600000000, 0.0000693100000000, 0.0001124500000000 ] - [ -0.0005061700000000, 0.0002627200000000, 0.0006182400000000 ] - [ -0.0005702800000000, 0.0004746500000000, 0.0013987100000000 ] - [ 0.0000002400000000, -0.0001916900000000, -0.0001288000000000 ] - [ 0.0002528300000000, -0.0001094600000000, 0.0004700000000000 ] - [ -0.0003646600000000, -0.0000996200000000, 0.0004616000000000 ] - [ 0.0000105800000000, -0.0000590600000000, 0.0004650100000000 ] - [ 0.0000104900000000, -0.0003139300000000, 0.0005085200000000 ] - [ 0.0003366200000000, 0.0000601400000000, 0.0005030600000000 ] - [ -0.0000322600000000, 0.0000811400000000, 0.0005025000000000 ] - [ 0.0001144600000000, 0.0002545500000000, 0.0004977800000000 ] - [ 0.0001141800000000, -0.0001773000000000, 0.0003949800000000 ] - [ -0.0000614900000000, -0.0002423400000000, 0.0010807300000000 ] - [ -0.0000665000000000, 0.0000829300000000, -0.0001760500000000 ] - [ -0.0001215800000000, -0.0002293900000000, 0.0002107800000000 ] - [ 0.0006782000000000, 0.0005095300000000, 0.0006803300000000 ] - [ -0.0004051700000000, 0.0006182700000000, 0.0004082600000000 ] - [ 0.0001409600000000, -0.0005302100000000, 0.0005947300000000 ] - [ 0.0010659000000000, -0.0004773600000000, 0.0004781400000000 ] - [ -0.0008642600000000, 0.0000486600000000, 0.0005362700000000 ] - [ 0.0001253000000000, -0.0000086500000000, 0.0003370200000000 ] - [ -0.0002938400000000, 0.0002488100000000, 0.0005540900000000 ] - [ -0.0004203800000000, 0.0001757900000000, 0.0005986600000000 ] - [ 0.0001130400000000, -0.0000517300000000, 0.0004274100000000 ] - [ -0.0005912700000000, 0.0011774200000000, 0.0016812400000000 ] - [ -0.0000128400000000, -0.0003498200000000, -0.0005799000000000 ] - [ 0.0004350600000000, -0.0000896800000000, 0.0003627900000000 ] - [ -0.0005231200000000, -0.0006027800000000, 0.0005598500000000 ] - [ 0.0002059000000000, 0.0010527000000000, -0.0007496600000000 ] - [ 0.0001526900000000, -0.0011432800000000, 0.0000949800000000 ] - [ -0.0034850000000000, 0.0019824900000000, -0.0085522300000000 ] - [ -0.0109847200000000, -0.0001997800000000, 0.0108906700000000 ] - [ -0.0023028800000000, -0.0048229000000000, -0.0021973100000000 ] - [ -0.0006264700000000, 0.0015846700000000, 0.0003316100000000 ] - [ -0.0024957500000000, 0.0005165200000000, -0.0015290200000000 ] - [ 0.0033270400000000, -0.0059365700000000, 0.0069468400000000 ] - [ -0.0000718200000000, 0.0006724300000000, 0.0005517700000000 ] - [ -0.0000680800000000, -0.0004864800000000, -0.0001463700000000 ] - [ 0.0018821700000000, 0.0000246000000000, 0.0009672400000000 ] - [ -0.0017171800000000, 0.0001638600000000, 0.0005904600000000 ] - [ 0.0006966200000000, 0.0003346600000000, 0.0005246500000000 ] - [ -0.0005022800000000, -0.0000081500000000, 0.0000033500000000 ] - [ 0.0004149800000000, 0.0004995000000000, -0.0002839000000000 ] - [ -0.0005411100000000, -0.0012306000000000, 0.0016847800000000 ] - [ 0.0043444100000000, 0.0070837900000000, 0.0080668000000000 ] - [ -0.0031967200000000, -0.0004006300000000, -0.0006326400000000 ] - [ 0.0006606500000000, 0.0006525300000000, -0.0008416900000000 ] - [ -0.0005228800000000, -0.0020354600000000, 0.0002405300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014483700000000, 0.0077278100000000, 0.0174440700000000 ] - [ 0.0007972800000000, -0.0001570000000000, 0.0031421800000000 ] - [ 0.0023400600000000, -0.0009936600000000, 0.0022319000000000 ] - [ -0.0037553000000000, -0.0020471700000000, 0.0041720600000000 ] - [ -0.0013425800000000, 0.0025063600000000, -0.0012010100000000 ] - [ -0.0002667600000000, -0.0022749600000000, -0.0008761100000000 ] - [ 0.0055551100000000, 0.0006635700000000, -0.0020984000000000 ] - [ -0.0053001800000000, -0.0004201400000000, -0.0047767000000000 ] - [ 0.0008522500000000, -0.0013146800000000, 0.0039752200000000 ] - [ 0.0004935600000000, -0.0012975600000000, 0.0032524800000000 ] - [ -0.0019400200000000, 0.0013072100000000, 0.0052018700000000 ] - [ -0.0102777700000000, 0.0012194900000000, 0.0196831900000000 ] - [ -0.0020934000000000, 0.0010037900000000, 0.0052564900000000 ] - [ 0.0015665400000000, -0.0000924400000000, 0.0040227100000000 ] - [ -0.0064980200000000, 0.0088175900000000, 0.0198497400000000 ] - [ 0.0013888300000000, 0.0002189200000000, 0.0032831300000000 ] - [ -0.0000195300000000, 0.0002168700000000, -0.0021891500000000 ] - [ 0.0000940000000000, -0.0003601200000000, -0.0024418900000000 ] - [ 0.0003206400000000, 0.0001704800000000, -0.0026434600000000 ] - [ -0.0003835500000000, -0.0000231200000000, -0.0028394000000000 ] - [ 0.0000190800000000, -0.0003638700000000, -0.0026273800000000 ] - [ -0.0002084700000000, -0.0000904700000000, -0.0021669500000000 ] - [ -0.0001784200000000, 0.0003518700000000, -0.0028175600000000 ] - [ 0.0003620600000000, 0.0000958400000000, -0.0024389500000000 ] - [ -0.0016388400000000, 0.0022846400000000, -0.0021642500000000 ] - [ 0.0019871100000000, -0.0000024300000000, -0.0019535900000000 ] - [ 0.0001983300000000, -0.0023867000000000, -0.0059884600000000 ] - [ -0.0000900100000000, -0.0001391500000000, -0.0004113900000000 ] - [ 0.0001624100000000, 0.0005383200000000, -0.0031708000000000 ] - [ -0.0001918600000000, 0.0000583400000000, -0.0020020200000000 ] - [ 0.0005336900000000, -0.0004662300000000, -0.0023204900000000 ] - [ -0.0005151600000000, -0.0001668900000000, -0.0025309300000000 ] - [ 0.0021887600000000, -0.0051158800000000, -0.0021030500000000 ] - [ -0.0028153000000000, -0.0000876300000000, -0.0012167700000000 ] - [ -0.0022922200000000, 0.0047738600000000, -0.0048003900000000 ] - [ 0.0018435800000000, 0.0013863500000000, -0.0008964400000000 ] - [ -0.0063375400000000, -0.0058146100000000, 0.0167766000000000 ] - [ 0.0020425000000000, -0.0015410900000000, 0.0022506900000000 ] - [ 0.0005213200000000, -0.0006028200000000, 0.0031547700000000 ] - [ -0.0000944600000000, 0.0042873000000000, 0.0041706800000000 ] - [ -0.0003885400000000, -0.0004025500000000, -0.0031937500000000 ] - [ 0.0006649200000000, -0.0002443100000000, -0.0023608300000000 ] - [ -0.0001356700000000, 0.0001273900000000, -0.0020440900000000 ] - [ -0.0001182200000000, 0.0005398100000000, -0.0025633000000000 ] - [ 0.0009830300000000, -0.0016989900000000, -0.0019283600000000 ] - [ 0.0000811400000000, 0.0001506200000000, -0.0004079100000000 ] - [ -0.0027708400000000, 0.0002765900000000, -0.0021455000000000 ] - [ 0.0021344500000000, 0.0009924000000000, -0.0059645400000000 ] - [ 0.0377514500000000, -0.0211984600000000, -0.1018393800000000 ] - [ -0.0000072500000000, -0.0003784100000000, -0.0018228700000000 ] - [ 0.0003059300000000, 0.0001606500000000, -0.0018209300000000 ] - [ 0.0009524800000000, -0.0005735700000000, -0.0028913200000000 ] - [ 0.0006813500000000, 0.0004607900000000, -0.0012365800000000 ] - [ -0.0063185400000000, -0.0091089100000000, 0.0034357700000000 ] - [ 0.0047607000000000, 0.0071402200000000, 0.0067487500000000 ] - [ -0.0012768600000000, 0.0006111700000000, -0.0009240600000000 ] - [ 0.0070256500000000, -0.0066367800000000, 0.0067668100000000 ] - [ -0.0015194000000000, -0.0005682900000000, -0.0012380300000000 ] - [ -0.0021861600000000, 0.0039145300000000, 0.0033875100000000 ] - [ 0.0003526400000000, -0.0006639700000000, -0.0009227700000000 ] - [ -0.0002615400000000, -0.0001433800000000, -0.0085640300000000 ] - [ -0.0011139200000000, 0.0004533400000000, -0.0017699900000000 ] - [ -0.0048726400000000, -0.0007517700000000, -0.0053779100000000 ] - [ -0.0014642700000000, -0.0046047900000000, -0.0053785100000000 ] - [ 0.0001119200000000, 0.0003634700000000, -0.0085676100000000 ] - [ -0.0017856600000000, 0.0046127300000000, -0.0053763800000000 ] - [ -0.0009073800000000, 0.0007382200000000, -0.0017712900000000 ] - [ 0.0032957900000000, 0.0035224400000000, -0.0053766900000000 ] - [ 0.0002305700000000, -0.0005781800000000, -0.0009163200000000 ] - [ -0.0003351700000000, 0.0000984100000000, -0.0007086600000000 ] - [ -0.0113696400000000, 0.0028623500000000, 0.0125962500000000 ] - [ 0.0015335600000000, -0.0000705100000000, -0.0013183600000000 ] - [ -0.0003637700000000, -0.0003577000000000, 0.0015766900000000 ] - [ -0.0005646900000000, 0.0003920300000000, 0.0011485900000000 ] - [ -0.0016894100000000, 0.0006507500000000, 0.0025269800000000 ] - [ 0.0005837500000000, 0.0004720100000000, 0.0015764700000000 ] - [ 0.0000180500000000, -0.0005569900000000, 0.0018547300000000 ] - [ -0.0001374800000000, -0.0005183600000000, 0.0016004100000000 ] - [ 0.0000205700000000, -0.0005558400000000, 0.0016857600000000 ] - [ 0.0000183600000000, -0.0005485300000000, 0.0015979600000000 ] - [ 0.0005102000000000, 0.0002337400000000, 0.0018550600000000 ] - [ 0.0005088600000000, 0.0002240700000000, 0.0016828800000000 ] - [ 0.0004002900000000, 0.0003396400000000, 0.0015977200000000 ] - [ 0.0005033600000000, 0.0002253400000000, 0.0015999900000000 ] - [ -0.0001734300000000, -0.0002283500000000, 0.0017774400000000 ] - [ 0.0010850600000000, -0.0000181500000000, 0.0017793700000000 ] - [ 0.0002114000000000, -0.0001194100000000, 0.0009955100000000 ] - [ 0.0006848700000000, 0.0015602500000000, 0.0022156800000000 ] - [ 0.0001856700000000, -0.0005846500000000, 0.0013607000000000 ] - [ 0.0000183300000000, -0.0006315000000000, 0.0013747100000000 ] - [ 0.0004879000000000, -0.0008387400000000, 0.0025696000000000 ] - [ -0.0007517400000000, -0.0002580100000000, 0.0013775600000000 ] - [ -0.0003222900000000, 0.0002065100000000, 0.0016641100000000 ] - [ -0.0005404400000000, 0.0003885000000000, 0.0016456700000000 ] - [ -0.0005867200000000, 0.0003068100000000, 0.0016430700000000 ] - [ -0.0004133400000000, 0.0002613600000000, 0.0017977200000000 ] - [ -0.0014151600000000, 0.0011277700000000, 0.0025226100000000 ] - [ 0.0001059700000000, 0.0004816600000000, 0.0015809800000000 ] - [ -0.0001333600000000, -0.0007502800000000, 0.0015803300000000 ] - [ -0.0006390000000000, 0.0002797100000000, 0.0011525000000000 ] - [ -0.0002898200000000, 0.0015959600000000, -0.0012252000000000 ] - [ 0.0007302200000000, 0.0000292300000000, -0.0009167400000000 ] - [ 0.0091389500000000, -0.0027189300000000, 0.0067024500000000 ] - [ -0.0045483700000000, -0.0000546900000000, 0.0034368800000000 ] - [ 0.0046844200000000, 0.0099135000000000, 0.0033877900000000 ] - [ -0.0011553500000000, 0.0007813700000000, -0.0009151000000000 ] - [ -0.0000589200000000, -0.0008375900000000, -0.0012262000000000 ] - [ -0.0037530800000000, -0.0076571400000000, 0.0067204700000000 ] - [ -0.0001486000000000, 0.0007971000000000, 0.0013749200000000 ] - [ 0.0005509400000000, 0.0003202200000000, 0.0013787300000000 ] - [ 0.0009708300000000, 0.0000248600000000, 0.0025726400000000 ] - [ 0.0005900600000000, 0.0001516900000000, 0.0013653000000000 ] - [ 0.0001305900000000, 0.0002524900000000, 0.0017786400000000 ] - [ 0.0002248000000000, -0.0001319500000000, 0.0009974700000000 ] - [ 0.0005798300000000, -0.0009353300000000, 0.0017789300000000 ] - [ -0.0009886700000000, -0.0013797200000000, 0.0022176300000000 ] - [ -0.0080053600000000, 0.0083238000000000, 0.0124476500000000 ] - [ 0.0006214600000000, 0.0000997900000000, -0.0009078800000000 ] - [ 0.0008440800000000, -0.0012806200000000, -0.0013107900000000 ] - [ -0.0002397900000000, 0.0002500400000000, -0.0006957300000000 ]