# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4abe3471-6f19-474e-a933-adb0e19e3225/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 CaSc2O4 / Pnma (62) / materials id 4056](https://mdr.nims.go.jp/datasets/fe8be7b4-50eb-4296-8e55-c8fe9eefa49b) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.381368080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.128187240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.054019820000001 ] # c points: - symbol: O # 1 coordinates: [ 0.579658000000000, 0.250000000000000, 0.923636130000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.420342000000000, 0.750000000000000, 0.076363870000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.079658000000000, 0.250000000000000, 0.576363870000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.920342000000000, 0.750000000000000, 0.423636130000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.479072410000000, 0.250000000000000, 0.283937610000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.520927590000000, 0.750000000000000, 0.716062390000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.979072410000000, 0.250000000000000, 0.216062390000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.020927590000000, 0.750000000000000, 0.783937610000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.875128650000000, 0.250000000000000, 0.976243300000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.124871350000000, 0.750000000000000, 0.023756700000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.375128650000000, 0.250000000000000, 0.523756700000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.624871350000000, 0.750000000000000, 0.476243300000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.708301380000000, 0.750000000000000, 0.173307930000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.291698620000000, 0.250000000000000, 0.826692070000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.208301380000000, 0.750000000000000, 0.326692070000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.791698620000000, 0.250000000000000, 0.673307930000000 ] mass: 15.999400 - symbol: Ca # 17 coordinates: [ 0.255265220000000, 0.750000000000000, 0.652700090000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.744734780000000, 0.250000000000000, 0.347299910000000 ] mass: 40.078000 - symbol: Ca # 19 coordinates: [ 0.755265220000000, 0.750000000000000, 0.847299910000000 ] mass: 40.078000 - symbol: Ca # 20 coordinates: [ 0.244734780000000, 0.250000000000000, 0.152700090000000 ] mass: 40.078000 - symbol: Sc # 21 coordinates: [ 0.579623330000000, 0.250000000000000, 0.607333240000000 ] mass: 44.955912 - symbol: Sc # 22 coordinates: [ 0.420376670000000, 0.750000000000000, 0.392666760000000 ] mass: 44.955912 - symbol: Sc # 23 coordinates: [ 0.079623330000000, 0.250000000000000, 0.892666760000000 ] mass: 44.955912 - symbol: Sc # 24 coordinates: [ 0.920376670000000, 0.750000000000000, 0.107333240000000 ] mass: 44.955912 - symbol: Sc # 25 coordinates: [ 0.928328340000000, 0.750000000000000, 0.611907700000000 ] mass: 44.955912 - symbol: Sc # 26 coordinates: [ 0.071671660000000, 0.250000000000000, 0.388092300000000 ] mass: 44.955912 - symbol: Sc # 27 coordinates: [ 0.428328340000000, 0.750000000000000, 0.888092300000000 ] mass: 44.955912 - symbol: Sc # 28 coordinates: [ 0.571671660000000, 0.250000000000000, 0.111907700000000 ] mass: 44.955912 reciprocal_lattice: # without 2pi - [ 0.106594261249794, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.319673959158532, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.090464827843958 ] # c*unit_cell: lattice: - [ 9.381368080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.128187240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.054019820000001 ] # c points: - symbol: O # 1 coordinates: [ 0.579658000000000, 0.250000000000000, 0.923636130000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.420342000000000, 0.750000000000000, 0.076363870000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.079658000000000, 0.250000000000000, 0.576363870000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.920342000000000, 0.750000000000000, 0.423636130000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.479072410000000, 0.250000000000000, 0.283937610000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.520927590000000, 0.750000000000000, 0.716062390000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.979072410000000, 0.250000000000000, 0.216062390000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.020927590000000, 0.750000000000000, 0.783937610000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.875128650000000, 0.250000000000000, 0.976243300000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.124871350000000, 0.750000000000000, 0.023756700000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.375128650000000, 0.250000000000000, 0.523756700000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.624871350000000, 0.750000000000000, 0.476243300000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.708301380000000, 0.750000000000000, 0.173307930000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.291698620000000, 0.250000000000000, 0.826692070000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.208301380000000, 0.750000000000000, 0.326692070000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.791698620000000, 0.250000000000000, 0.673307930000000 ] mass: 15.999400 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.255265220000000, 0.750000000000000, 0.652700090000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.744734780000000, 0.250000000000000, 0.347299910000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.755265220000000, 0.750000000000000, 0.847299910000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.244734780000000, 0.250000000000000, 0.152700090000000 ] mass: 40.078000 reduced_to: 20 - symbol: Sc # 21 coordinates: [ 0.579623330000000, 0.250000000000000, 0.607333240000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.420376670000000, 0.750000000000000, 0.392666760000000 ] mass: 44.955912 reduced_to: 22 - symbol: Sc # 23 coordinates: [ 0.079623330000000, 0.250000000000000, 0.892666760000000 ] mass: 44.955912 reduced_to: 23 - symbol: Sc # 24 coordinates: [ 0.920376670000000, 0.750000000000000, 0.107333240000000 ] mass: 44.955912 reduced_to: 24 - symbol: Sc # 25 coordinates: [ 0.928328340000000, 0.750000000000000, 0.611907700000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.071671660000000, 0.250000000000000, 0.388092300000000 ] mass: 44.955912 reduced_to: 26 - symbol: Sc # 27 coordinates: [ 0.428328340000000, 0.750000000000000, 0.888092300000000 ] mass: 44.955912 reduced_to: 27 - symbol: Sc # 28 coordinates: [ 0.571671660000000, 0.250000000000000, 0.111907700000000 ] mass: 44.955912 reduced_to: 28supercell: lattice: - [ 9.381368080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.512748960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.054019820000001 ] # c points: - symbol: O # 1 coordinates: [ 0.579658000000000, 0.062500000000000, 0.923636130000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.579658000000000, 0.312500000000000, 0.923636130000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.579658000000000, 0.562500000000000, 0.923636130000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.579658000000000, 0.812500000000000, 0.923636130000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.420342000000000, 0.187500000000000, 0.076363870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.420342000000000, 0.437500000000000, 0.076363870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.420342000000000, 0.687500000000000, 0.076363870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.420342000000000, 0.937500000000000, 0.076363870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.079658000000000, 0.062500000000000, 0.576363870000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.079658000000000, 0.312500000000000, 0.576363870000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.079658000000000, 0.562500000000000, 0.576363870000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.079658000000000, 0.812500000000000, 0.576363870000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.920342000000000, 0.187500000000000, 0.423636130000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.920342000000000, 0.437500000000000, 0.423636130000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.920342000000000, 0.687500000000000, 0.423636130000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.920342000000000, 0.937500000000000, 0.423636130000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.479072410000000, 0.062500000000000, 0.283937610000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.479072410000000, 0.312500000000000, 0.283937610000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.479072410000000, 0.562500000000000, 0.283937610000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.479072410000000, 0.812500000000000, 0.283937610000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.520927590000000, 0.187500000000000, 0.716062390000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.520927590000000, 0.437500000000000, 0.716062390000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.520927590000000, 0.687500000000000, 0.716062390000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.520927590000000, 0.937500000000000, 0.716062390000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.979072410000000, 0.062500000000000, 0.216062390000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.979072410000000, 0.312500000000000, 0.216062390000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.979072410000000, 0.562500000000000, 0.216062390000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.979072410000000, 0.812500000000000, 0.216062390000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.020927590000000, 0.187500000000000, 0.783937610000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.020927590000000, 0.437500000000000, 0.783937610000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.020927590000000, 0.687500000000000, 0.783937610000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.020927590000000, 0.937500000000000, 0.783937610000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.875128650000000, 0.062500000000000, 0.976243300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.875128650000000, 0.312500000000000, 0.976243300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.875128650000000, 0.562500000000000, 0.976243300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.875128650000000, 0.812500000000000, 0.976243300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.124871350000000, 0.187500000000000, 0.023756700000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.124871350000000, 0.437500000000000, 0.023756700000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.124871350000000, 0.687500000000000, 0.023756700000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.124871350000000, 0.937500000000000, 0.023756700000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.375128650000000, 0.062500000000000, 0.523756700000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.375128650000000, 0.312500000000000, 0.523756700000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.375128650000000, 0.562500000000000, 0.523756700000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.375128650000000, 0.812500000000000, 0.523756700000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.624871350000000, 0.187500000000000, 0.476243300000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.624871350000000, 0.437500000000000, 0.476243300000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.624871350000000, 0.687500000000000, 0.476243300000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.624871350000000, 0.937500000000000, 0.476243300000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.708301380000000, 0.187500000000000, 0.173307930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.708301380000000, 0.437500000000000, 0.173307930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.708301380000000, 0.687500000000000, 0.173307930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.708301380000000, 0.937500000000000, 0.173307930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.291698620000000, 0.062500000000000, 0.826692070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.291698620000000, 0.312500000000000, 0.826692070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.291698620000000, 0.562500000000000, 0.826692070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.291698620000000, 0.812500000000000, 0.826692070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.208301380000000, 0.187500000000000, 0.326692070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.208301380000000, 0.437500000000000, 0.326692070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.208301380000000, 0.687500000000000, 0.326692070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.208301380000000, 0.937500000000000, 0.326692070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.791698620000000, 0.062500000000000, 0.673307930000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.791698620000000, 0.312500000000000, 0.673307930000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.791698620000000, 0.562500000000000, 0.673307930000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.791698620000000, 0.812500000000000, 0.673307930000000 ] mass: 15.999400 reduced_to: 61 - symbol: Ca # 65 coordinates: [ 0.255265220000000, 0.187500000000000, 0.652700090000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.255265220000000, 0.437500000000000, 0.652700090000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.255265220000000, 0.687500000000000, 0.652700090000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.255265220000000, 0.937500000000000, 0.652700090000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.744734780000000, 0.062500000000000, 0.347299910000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.744734780000000, 0.312500000000000, 0.347299910000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.744734780000000, 0.562500000000000, 0.347299910000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.744734780000000, 0.812500000000000, 0.347299910000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 73 coordinates: [ 0.755265220000000, 0.187500000000000, 0.847299910000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.755265220000000, 0.437500000000000, 0.847299910000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 75 coordinates: [ 0.755265220000000, 0.687500000000000, 0.847299910000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 76 coordinates: [ 0.755265220000000, 0.937500000000000, 0.847299910000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 77 coordinates: [ 0.244734780000000, 0.062500000000000, 0.152700090000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 78 coordinates: [ 0.244734780000000, 0.312500000000000, 0.152700090000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 79 coordinates: [ 0.244734780000000, 0.562500000000000, 0.152700090000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 80 coordinates: [ 0.244734780000000, 0.812500000000000, 0.152700090000000 ] mass: 40.078000 reduced_to: 77 - symbol: Sc # 81 coordinates: [ 0.579623330000000, 0.062500000000000, 0.607333240000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 82 coordinates: [ 0.579623330000000, 0.312500000000000, 0.607333240000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 83 coordinates: [ 0.579623330000000, 0.562500000000000, 0.607333240000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 84 coordinates: [ 0.579623330000000, 0.812500000000000, 0.607333240000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 85 coordinates: [ 0.420376670000000, 0.187500000000000, 0.392666760000000 ] mass: 44.955912 reduced_to: 85 - symbol: Sc # 86 coordinates: [ 0.420376670000000, 0.437500000000000, 0.392666760000000 ] mass: 44.955912 reduced_to: 85 - symbol: Sc # 87 coordinates: [ 0.420376670000000, 0.687500000000000, 0.392666760000000 ] mass: 44.955912 reduced_to: 85 - symbol: Sc # 88 coordinates: [ 0.420376670000000, 0.937500000000000, 0.392666760000000 ] mass: 44.955912 reduced_to: 85 - symbol: Sc # 89 coordinates: [ 0.079623330000000, 0.062500000000000, 0.892666760000000 ] mass: 44.955912 reduced_to: 89 - symbol: Sc # 90 coordinates: [ 0.079623330000000, 0.312500000000000, 0.892666760000000 ] mass: 44.955912 reduced_to: 89 - symbol: Sc # 91 coordinates: [ 0.079623330000000, 0.562500000000000, 0.892666760000000 ] mass: 44.955912 reduced_to: 89 - symbol: Sc # 92 coordinates: [ 0.079623330000000, 0.812500000000000, 0.892666760000000 ] mass: 44.955912 reduced_to: 89 - symbol: Sc # 93 coordinates: [ 0.920376670000000, 0.187500000000000, 0.107333240000000 ] mass: 44.955912 reduced_to: 93 - symbol: Sc # 94 coordinates: [ 0.920376670000000, 0.437500000000000, 0.107333240000000 ] mass: 44.955912 reduced_to: 93 - symbol: Sc # 95 coordinates: [ 0.920376670000000, 0.687500000000000, 0.107333240000000 ] mass: 44.955912 reduced_to: 93 - symbol: Sc # 96 coordinates: [ 0.920376670000000, 0.937500000000000, 0.107333240000000 ] mass: 44.955912 reduced_to: 93 - symbol: Sc # 97 coordinates: [ 0.928328340000000, 0.187500000000000, 0.611907700000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 98 coordinates: [ 0.928328340000000, 0.437500000000000, 0.611907700000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 99 coordinates: [ 0.928328340000000, 0.687500000000000, 0.611907700000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 100 coordinates: [ 0.928328340000000, 0.937500000000000, 0.611907700000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 101 coordinates: [ 0.071671660000000, 0.062500000000000, 0.388092300000000 ] mass: 44.955912 reduced_to: 101 - symbol: Sc # 102 coordinates: [ 0.071671660000000, 0.312500000000000, 0.388092300000000 ] mass: 44.955912 reduced_to: 101 - symbol: Sc # 103 coordinates: [ 0.071671660000000, 0.562500000000000, 0.388092300000000 ] mass: 44.955912 reduced_to: 101 - symbol: Sc # 104 coordinates: [ 0.071671660000000, 0.812500000000000, 0.388092300000000 ] mass: 44.955912 reduced_to: 101 - symbol: Sc # 105 coordinates: [ 0.428328340000000, 0.187500000000000, 0.888092300000000 ] mass: 44.955912 reduced_to: 105 - symbol: Sc # 106 coordinates: [ 0.428328340000000, 0.437500000000000, 0.888092300000000 ] mass: 44.955912 reduced_to: 105 - symbol: Sc # 107 coordinates: [ 0.428328340000000, 0.687500000000000, 0.888092300000000 ] mass: 44.955912 reduced_to: 105 - symbol: Sc # 108 coordinates: [ 0.428328340000000, 0.937500000000000, 0.888092300000000 ] mass: 44.955912 reduced_to: 105 - symbol: Sc # 109 coordinates: [ 0.571671660000000, 0.062500000000000, 0.111907700000000 ] mass: 44.955912 reduced_to: 109 - symbol: Sc # 110 coordinates: [ 0.571671660000000, 0.312500000000000, 0.111907700000000 ] mass: 44.955912 reduced_to: 109 - symbol: Sc # 111 coordinates: [ 0.571671660000000, 0.562500000000000, 0.111907700000000 ] mass: 44.955912 reduced_to: 109 - symbol: Sc # 112 coordinates: [ 0.571671660000000, 0.812500000000000, 0.111907700000000 ] mass: 44.955912 reduced_to: 109born_effective_charge:- # 1 (O) - [ -2.298860750000000, 0.000000000000000, 0.006908030000000 ] - [ 0.000000000000000, -2.680303250000000, 0.000000000000000 ] - [ -0.113931180000000, 0.000000000000000, -2.505218490000000 ]- # 2 (O) - [ -2.298860750000000, 0.000000000000000, 0.006908030000000 ] - [ 0.000000000000000, -2.680303250000000, 0.000000000000000 ] - [ -0.113931180000000, 0.000000000000000, -2.505218490000000 ]- # 3 (O) - [ -2.298860750000000, 0.000000000000000, -0.006908030000000 ] - [ 0.000000000000000, -2.680303250000000, 0.000000000000000 ] - [ 0.113931180000000, 0.000000000000000, -2.505218490000000 ]- # 4 (O) - [ -2.298860750000000, 0.000000000000000, -0.006908030000000 ] - [ 0.000000000000000, -2.680303250000000, 0.000000000000000 ] - [ 0.113931180000000, 0.000000000000000, -2.505218490000000 ]- # 5 (O) - [ -1.918116980000000, 0.000000000000000, 0.458612350000000 ] - [ 0.000000000000000, -2.685560800000000, 0.000000000000000 ] - [ 0.633400430000000, 0.000000000000000, -3.185751450000001 ]- # 6 (O) - [ -1.918116980000000, 0.000000000000000, 0.458612350000000 ] - [ 0.000000000000000, -2.685560800000000, 0.000000000000000 ] - [ 0.633400430000000, 0.000000000000000, -3.185751450000001 ]- # 7 (O) - [ -1.918116980000000, 0.000000000000000, -0.458612350000000 ] - [ 0.000000000000000, -2.685560800000000, 0.000000000000000 ] - [ -0.633400430000000, 0.000000000000000, -3.185751450000001 ]- # 8 (O) - [ -1.918116980000000, 0.000000000000000, -0.458612350000000 ] - [ 0.000000000000000, -2.685560800000000, 0.000000000000000 ] - [ -0.633400430000000, 0.000000000000000, -3.185751450000001 ]- # 9 (O) - [ -2.322288300000000, 0.000000000000000, -0.006705470000000 ] - [ 0.000000000000000, -2.644536120000000, 0.000000000000000 ] - [ 0.071106930000000, 0.000000000000000, -2.509340490000000 ]- # 10 (O) - [ -2.322288300000000, 0.000000000000000, -0.006705470000000 ] - [ 0.000000000000000, -2.644536120000000, 0.000000000000000 ] - [ 0.071106930000000, 0.000000000000000, -2.509340490000000 ]- # 11 (O) - [ -2.322288300000000, 0.000000000000000, 0.006705470000000 ] - [ 0.000000000000000, -2.644536120000000, 0.000000000000000 ] - [ -0.071106930000000, 0.000000000000000, -2.509340490000000 ]- # 12 (O) - [ -2.322288300000000, 0.000000000000000, 0.006705470000000 ] - [ 0.000000000000000, -2.644536120000000, 0.000000000000000 ] - [ -0.071106930000000, 0.000000000000000, -2.509340490000000 ]- # 13 (O) - [ -2.987070650000000, 0.000000000000000, -0.031872050000000 ] - [ 0.000000000000000, -2.696652810000000, 0.000000000000000 ] - [ -0.091112590000000, 0.000000000000000, -2.020804750000000 ]- # 14 (O) - [ -2.987070650000000, 0.000000000000000, -0.031872050000000 ] - [ 0.000000000000000, -2.696652810000000, 0.000000000000000 ] - [ -0.091112590000000, 0.000000000000000, -2.020804750000000 ]- # 15 (O) - [ -2.987070650000000, 0.000000000000000, 0.031872050000000 ] - [ 0.000000000000000, -2.696652810000000, 0.000000000000000 ] - [ 0.091112590000000, 0.000000000000000, -2.020804750000000 ]- # 16 (O) - [ -2.987070650000000, 0.000000000000000, 0.031872050000000 ] - [ 0.000000000000000, -2.696652810000000, 0.000000000000000 ] - [ 0.091112590000000, 0.000000000000000, -2.020804750000000 ]- # 17 (Ca) - [ 2.641099890000000, 0.000000000000000, -0.042447480000000 ] - [ 0.000000000000000, 2.325734420000000, 0.000000000000000 ] - [ -0.070586250000000, 0.000000000000000, 2.493966560000000 ]- # 18 (Ca) - [ 2.641099890000000, 0.000000000000000, -0.042447480000000 ] - [ 0.000000000000000, 2.325734420000000, 0.000000000000000 ] - [ -0.070586250000000, 0.000000000000000, 2.493966560000000 ]- # 19 (Ca) - [ 2.641099890000000, 0.000000000000000, 0.042447480000000 ] - [ 0.000000000000000, 2.325734420000000, 0.000000000000000 ] - [ 0.070586250000000, 0.000000000000000, 2.493966560000000 ]- # 20 (Ca) - [ 2.641099890000000, 0.000000000000000, 0.042447480000000 ] - [ 0.000000000000000, 2.325734420000000, 0.000000000000000 ] - [ 0.070586250000000, 0.000000000000000, 2.493966560000000 ]- # 21 (Sc) - [ 3.503381040000000, 0.000000000000000, 0.337420480000000 ] - [ 0.000000000000000, 4.316539950000000, 0.000000000000000 ] - [ 0.173168040000000, 0.000000000000000, 3.591005130000001 ]- # 22 (Sc) - [ 3.503381040000000, 0.000000000000000, 0.337420480000000 ] - [ 0.000000000000000, 4.316539950000000, 0.000000000000000 ] - [ 0.173168040000000, 0.000000000000000, 3.591005130000001 ]- # 23 (Sc) - [ 3.503381040000000, 0.000000000000000, -0.337420480000000 ] - [ 0.000000000000000, 4.316539950000000, 0.000000000000000 ] - [ -0.173168040000000, 0.000000000000000, 3.591005130000001 ]- # 24 (Sc) - [ 3.503381040000000, 0.000000000000000, -0.337420480000000 ] - [ 0.000000000000000, 4.316539950000000, 0.000000000000000 ] - [ -0.173168040000000, 0.000000000000000, 3.591005130000001 ]- # 25 (Sc) - [ 3.381855750000000, 0.000000000000000, -0.169450270000000 ] - [ 0.000000000000000, 4.064778620000000, 0.000000000000000 ] - [ -0.056896150000000, 0.000000000000000, 4.136143470000000 ]- # 26 (Sc) - [ 3.381855750000000, 0.000000000000000, -0.169450270000000 ] - [ 0.000000000000000, 4.064778620000000, 0.000000000000000 ] - [ -0.056896150000000, 0.000000000000000, 4.136143470000000 ]- # 27 (Sc) - [ 3.381855750000000, 0.000000000000000, 0.169450270000000 ] - [ 0.000000000000000, 4.064778620000000, 0.000000000000000 ] - [ 0.056896150000000, 0.000000000000000, 4.136143470000000 ]- # 28 (Sc) - [ 3.381855750000000, 0.000000000000000, 0.169450270000000 ] - [ 0.000000000000000, 4.064778620000000, 0.000000000000000 ] - [ 0.056896150000000, 0.000000000000000, 4.136143470000000 ]dielectric_constant: - [ 4.446882560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.812644860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.669144970000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0993435500000000, 0.0000000000000000, 0.0036023500000000 ] - [ -0.0050508800000000, -0.0000261000000000, -0.0001711200000000 ] - [ -0.0005943500000000, 0.0000000000000000, -0.0000607300000000 ] - [ -0.0050508800000000, 0.0000261000000000, -0.0001711200000000 ] - [ 0.0023276800000000, -0.0090917700000000, -0.0108639700000000 ] - [ -0.0003064800000000, -0.0004476400000000, -0.0002034900000000 ] - [ -0.0003064800000000, 0.0004476400000000, -0.0002034900000000 ] - [ 0.0023276800000000, 0.0090917700000000, -0.0108639700000000 ] - [ 0.0014703000000000, 0.0000000000000000, 0.0002749000000000 ] - [ 0.0009981900000000, 0.0003630600000000, 0.0001470800000000 ] - [ 0.0006011400000000, 0.0000000000000000, 0.0001264600000000 ] - [ 0.0009981900000000, -0.0003630600000000, 0.0001470800000000 ] - [ 0.0002065100000000, 0.0002444400000000, -0.0001616400000000 ] - [ -0.0000449100000000, 0.0002031900000000, 0.0000001200000000 ] - [ -0.0000449100000000, -0.0002031900000000, 0.0000001200000000 ] - [ 0.0002065100000000, -0.0002444400000000, -0.0001616400000000 ] - [ -0.0014345300000000, 0.0000000000000000, 0.0022884900000000 ] - [ -0.0004119200000000, -0.0002433800000000, -0.0009854300000000 ] - [ 0.0000417100000000, 0.0000000000000000, -0.0001271200000000 ] - [ -0.0004119200000000, 0.0002433800000000, -0.0009854300000000 ] - [ -0.0051100600000000, -0.0009265500000000, 0.0047347200000000 ] - [ -0.0007231300000000, -0.0001604500000000, 0.0004040900000000 ] - [ -0.0007231300000000, 0.0001604500000000, 0.0004040900000000 ] - [ -0.0051100600000000, 0.0009265500000000, 0.0047347200000000 ] - [ 0.0013174400000000, 0.0000000000000000, 0.0017789000000000 ] - [ 0.0009040700000000, 0.0011456400000000, 0.0008790500000000 ] - [ 0.0003247300000000, 0.0000000000000000, 0.0002931800000000 ] - [ 0.0009040700000000, -0.0011456400000000, 0.0008790500000000 ] - [ 0.0033495500000000, 0.0004904600000000, -0.0004914900000000 ] - [ 0.0007438400000000, 0.0000727800000000, 0.0000861200000000 ] - [ 0.0007438400000000, -0.0000727800000000, 0.0000861200000000 ] - [ 0.0033495500000000, -0.0004904600000000, -0.0004914900000000 ] - [ 0.0229619500000000, 0.0000000000000000, 0.0057836200000000 ] - [ 0.0017070700000000, 0.0026785300000000, 0.0014037100000000 ] - [ 0.0000517700000000, 0.0000000000000000, 0.0000007800000000 ] - [ 0.0017070700000000, -0.0026785300000000, 0.0014037100000000 ] - [ 0.0033624100000000, 0.0008902300000000, -0.0004462400000000 ] - [ 0.0008592700000000, 0.0000440400000000, -0.0003290200000000 ] - [ 0.0008592700000000, -0.0000440400000000, -0.0003290200000000 ] - [ 0.0033624100000000, -0.0008902300000000, -0.0004462400000000 ] - [ -0.0003989600000000, 0.0000000000000000, 0.0005349900000000 ] - [ -0.0001992900000000, -0.0000458600000000, 0.0001919400000000 ] - [ -0.0001435200000000, 0.0000000000000000, -0.0000646600000000 ] - [ -0.0001992900000000, 0.0000458600000000, 0.0001919400000000 ] - [ -0.0007485000000000, 0.0001661400000000, 0.0005765700000000 ] - [ -0.0004111300000000, 0.0000425900000000, 0.0003124100000000 ] - [ -0.0004111300000000, -0.0000425900000000, 0.0003124100000000 ] - [ -0.0007485000000000, -0.0001661400000000, 0.0005765700000000 ] - [ -0.0011834600000000, 0.0014479200000000, 0.0024450500000000 ] - [ -0.0005843100000000, -0.0000052300000000, -0.0002726200000000 ] - [ -0.0005843100000000, 0.0000052300000000, -0.0002726200000000 ] - [ -0.0011834600000000, -0.0014479200000000, 0.0024450500000000 ] - [ 0.0170284200000000, 0.0000000000000000, 0.0066621900000000 ] - [ 0.0055927800000000, -0.0066294300000000, 0.0027870500000000 ] - [ 0.0000440700000000, 0.0000000000000000, 0.0000337500000000 ] - [ 0.0055927800000000, 0.0066294300000000, 0.0027870500000000 ] - [ 0.0008448500000000, 0.0001024000000000, -0.0003137700000000 ] - [ 0.0005827200000000, 0.0000162500000000, -0.0000338000000000 ] - [ 0.0005827200000000, -0.0000162500000000, -0.0000338000000000 ] - [ 0.0008448500000000, -0.0001024000000000, -0.0003137700000000 ] - [ 0.0012453700000000, 0.0000000000000000, -0.0054296300000000 ] - [ -0.0004117100000000, 0.0018476600000000, -0.0022777700000000 ] - [ -0.0004043500000000, 0.0000000000000000, -0.0000699600000000 ] - [ -0.0004117100000000, -0.0018476600000000, -0.0022777700000000 ] - [ -0.0010665300000000, 0.0007249200000000, -0.0021700400000000 ] - [ -0.0003281400000000, 0.0004885300000000, -0.0007736900000000 ] - [ -0.0003281400000000, -0.0004885300000000, -0.0007736900000000 ] - [ -0.0010665300000000, -0.0007249200000000, -0.0021700400000000 ] - [ 0.0004810200000000, 0.0000000000000000, -0.0005793500000000 ] - [ 0.0004280600000000, -0.0005245800000000, -0.0003297300000000 ] - [ 0.0002611700000000, 0.0000000000000000, -0.0000629000000000 ] - [ 0.0004280600000000, 0.0005245800000000, -0.0003297300000000 ] - [ 0.0053535700000000, -0.0029870700000000, 0.0011361800000000 ] - [ 0.0006799700000000, -0.0010854600000000, -0.0001289000000000 ] - [ 0.0006799700000000, 0.0010854600000000, -0.0001289000000000 ] - [ 0.0053535700000000, 0.0029870700000000, 0.0011361800000000 ] - [ -0.0028627600000000, 0.0000000000000000, 0.0017456200000000 ] - [ -0.0016052700000000, 0.0007121500000000, 0.0007218400000000 ] - [ -0.0003725200000000, 0.0000000000000000, 0.0002888900000000 ] - [ -0.0016052700000000, -0.0007121500000000, 0.0007218400000000 ] - [ 0.0038124100000000, 0.0000000000000000, 0.0006346900000000 ] - [ 0.0017581700000000, 0.0003765500000000, -0.0004309500000000 ] - [ 0.0005139300000000, 0.0000000000000000, -0.0002119300000000 ] - [ 0.0017581700000000, -0.0003765500000000, -0.0004309500000000 ] - [ 0.0002745100000000, -0.0006073100000000, 0.0000763800000000 ] - [ -0.0000639600000000, 0.0001863200000000, 0.0000567800000000 ] - [ -0.0000639600000000, -0.0001863200000000, 0.0000567800000000 ] - [ 0.0002745100000000, 0.0006073100000000, 0.0000763800000000 ] - [ -0.0118503500000000, 0.0000000000000000, 0.0041236200000000 ] - [ -0.0042502600000000, -0.0009615400000000, 0.0010613100000000 ] - [ -0.0008355900000000, 0.0000000000000000, 0.0002333400000000 ] - [ -0.0042502600000000, 0.0009615400000000, 0.0010613100000000 ] - [ -0.0030006200000000, -0.0044085600000000, -0.0042961100000000 ] - [ -0.0001616500000000, -0.0012060300000000, -0.0004251600000000 ] - [ -0.0001616500000000, 0.0012060300000000, -0.0004251600000000 ] - [ -0.0030006200000000, 0.0044085600000000, -0.0042961100000000 ] - [ -0.0018796900000000, -0.0011354900000000, 0.0017193100000000 ] - [ -0.0005548700000000, -0.0007694400000000, 0.0002360200000000 ] - [ -0.0005548700000000, 0.0007694400000000, 0.0002360200000000 ] - [ -0.0018796900000000, 0.0011354900000000, 0.0017193100000000 ] - [ -0.0010828900000000, 0.0000000000000000, -0.0007474700000000 ] - [ -0.0007576200000000, -0.0002307800000000, -0.0004849200000000 ] - [ -0.0004323300000000, 0.0000000000000000, -0.0003079300000000 ] - [ -0.0007576200000000, 0.0002307800000000, -0.0004849200000000 ] - [ 0.0196323800000000, 0.0003753400000000, -0.0030410000000000 ] - [ 0.0015405900000000, 0.0014570300000000, 0.0003111900000000 ] - [ 0.0015405900000000, -0.0014570300000000, 0.0003111900000000 ] - [ 0.0196323800000000, -0.0003753400000000, -0.0030410000000000 ] - [ 0.0163648300000000, 0.0000000000000000, -0.0039564500000000 ] - [ 0.0040732700000000, 0.0005477600000000, 0.0006711000000000 ] - [ 0.0005052900000000, 0.0000000000000000, 0.0005580200000000 ] - [ 0.0040732700000000, -0.0005477600000000, 0.0006711000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1001414100000000, 0.0000000000000000, -0.0027440000000000 ] - [ 0.0052522400000000, -0.0000082000000000, 0.0001398500000000 ] - [ 0.0007880500000000, 0.0000000000000000, 0.0000155000000000 ] - [ 0.0052522400000000, 0.0000082000000000, 0.0001398500000000 ] - [ -0.0024570700000000, 0.0091284400000000, 0.0110094400000000 ] - [ 0.0001185200000000, 0.0004425300000000, 0.0002522300000000 ] - [ 0.0001185200000000, -0.0004425300000000, 0.0002522300000000 ] - [ -0.0024570700000000, -0.0091284400000000, 0.0110094400000000 ] - [ -0.0012724900000000, 0.0000000000000000, -0.0002351800000000 ] - [ -0.0008052200000000, -0.0003609800000000, -0.0001067400000000 ] - [ -0.0004122200000000, 0.0000000000000000, -0.0000855200000000 ] - [ -0.0008052200000000, 0.0003609800000000, -0.0001067400000000 ] - [ -0.0004024000000000, -0.0002441900000000, 0.0001095800000000 ] - [ -0.0001468500000000, -0.0002030400000000, -0.0000467100000000 ] - [ -0.0001468500000000, 0.0002030400000000, -0.0000467100000000 ] - [ -0.0004024000000000, 0.0002441900000000, 0.0001095800000000 ] - [ 0.0017304500000000, 0.0000000000000000, -0.0024690100000000 ] - [ 0.0006218400000000, 0.0002352600000000, 0.0009257900000000 ] - [ 0.0001649700000000, 0.0000000000000000, 0.0000678700000000 ] - [ 0.0006218400000000, -0.0002352600000000, 0.0009257900000000 ] - [ 0.0049411400000000, 0.0008717300000000, -0.0046164600000000 ] - [ 0.0005161100000000, 0.0001562900000000, -0.0003441500000000 ] - [ 0.0005161100000000, -0.0001562900000000, -0.0003441500000000 ] - [ 0.0049411400000000, -0.0008717300000000, -0.0046164600000000 ] - [ -0.0011103200000000, 0.0000000000000000, -0.0017046900000000 ] - [ -0.0006959800000000, -0.0011423100000000, -0.0008099900000000 ] - [ -0.0001159500000000, 0.0000000000000000, -0.0002277100000000 ] - [ -0.0006959800000000, 0.0011423100000000, -0.0008099900000000 ] - [ -0.0035599100000000, -0.0004762700000000, 0.0004201700000000 ] - [ -0.0009525000000000, -0.0000672100000000, -0.0001488200000000 ] - [ -0.0009525000000000, 0.0000672100000000, -0.0001488200000000 ] - [ -0.0035599100000000, 0.0004762700000000, 0.0004201700000000 ] - [ -0.0227416000000000, 0.0000000000000000, -0.0052939400000000 ] - [ -0.0017562100000000, -0.0026675300000000, -0.0009912800000000 ] - [ -0.0001031500000000, 0.0000000000000000, 0.0003951800000000 ] - [ -0.0017562100000000, 0.0026675300000000, -0.0009912800000000 ] - [ -0.0033034200000000, -0.0008766900000000, 0.0000699900000000 ] - [ -0.0008070700000000, -0.0000408700000000, -0.0000610200000000 ] - [ -0.0008070700000000, 0.0000408700000000, -0.0000610200000000 ] - [ -0.0033034200000000, 0.0008766900000000, 0.0000699900000000 ] - [ 0.0003589600000000, 0.0000000000000000, -0.0009416400000000 ] - [ 0.0001562400000000, 0.0000375900000000, -0.0005908800000000 ] - [ 0.0000943600000000, 0.0000000000000000, -0.0003328600000000 ] - [ 0.0001562400000000, -0.0000375900000000, -0.0005908800000000 ] - [ 0.0007902800000000, -0.0001711500000000, -0.0001833100000000 ] - [ 0.0004596500000000, -0.0000467800000000, 0.0000819400000000 ] - [ 0.0004596500000000, 0.0000467800000000, 0.0000819400000000 ] - [ 0.0007902800000000, 0.0001711500000000, -0.0001833100000000 ] - [ 0.0014995100000000, -0.0014816800000000, -0.0026400000000000 ] - [ 0.0009367500000000, 0.0000018700000000, 0.0000841100000000 ] - [ 0.0009367500000000, -0.0000018700000000, 0.0000841100000000 ] - [ 0.0014995100000000, 0.0014816800000000, -0.0026400000000000 ] - [ -0.0176138300000000, 0.0000000000000000, -0.0066110900000000 ] - [ -0.0059879800000000, 0.0066730900000000, -0.0026096000000000 ] - [ -0.0003982800000000, 0.0000000000000000, 0.0001562700000000 ] - [ -0.0059879800000000, -0.0066730900000000, -0.0026096000000000 ] - [ -0.0004738200000000, -0.0001058500000000, 0.0004997300000000 ] - [ -0.0002210200000000, -0.0000176700000000, 0.0002238800000000 ] - [ -0.0002210200000000, 0.0000176700000000, 0.0002238800000000 ] - [ -0.0004738200000000, 0.0001058500000000, 0.0004997300000000 ] - [ -0.0016125500000000, 0.0000000000000000, 0.0052081000000000 ] - [ 0.0000456800000000, -0.0018353200000000, 0.0020619300000000 ] - [ 0.0000436400000000, 0.0000000000000000, -0.0001234400000000 ] - [ 0.0000456800000000, 0.0018353200000000, 0.0020619300000000 ] - [ 0.0010548500000000, -0.0007352400000000, 0.0024095500000000 ] - [ 0.0003264400000000, -0.0004903700000000, 0.0009921100000000 ] - [ 0.0003264400000000, 0.0004903700000000, 0.0009921100000000 ] - [ 0.0010548500000000, 0.0007352400000000, 0.0024095500000000 ] - [ -0.0004658900000000, 0.0000000000000000, 0.0003776600000000 ] - [ -0.0004259800000000, 0.0005303600000000, 0.0001213600000000 ] - [ -0.0002623600000000, 0.0000000000000000, -0.0001497600000000 ] - [ -0.0004259800000000, -0.0005303600000000, 0.0001213600000000 ] - [ -0.0049882600000000, 0.0033242500000000, -0.0015426400000000 ] - [ -0.0006664200000000, 0.0010772400000000, -0.0000857800000000 ] - [ -0.0006664200000000, -0.0010772400000000, -0.0000857800000000 ] - [ -0.0049882600000000, -0.0033242500000000, -0.0015426400000000 ] - [ 0.0028350200000000, 0.0000000000000000, -0.0015494200000000 ] - [ 0.0015923300000000, -0.0007077700000000, -0.0005126400000000 ] - [ 0.0003651100000000, 0.0000000000000000, -0.0000772500000000 ] - [ 0.0015923300000000, 0.0007077700000000, -0.0005126400000000 ] - [ -0.0037915300000000, 0.0000000000000000, -0.0006657500000000 ] - [ -0.0017448100000000, -0.0003568600000000, 0.0004222300000000 ] - [ -0.0005133300000000, 0.0000000000000000, 0.0002109100000000 ] - [ -0.0017448100000000, 0.0003568600000000, 0.0004222300000000 ] - [ -0.0002811800000000, 0.0006432700000000, -0.0000475500000000 ] - [ 0.0000654100000000, -0.0001814900000000, -0.0000526800000000 ] - [ 0.0000654100000000, 0.0001814900000000, -0.0000526800000000 ] - [ -0.0002811800000000, -0.0006432700000000, -0.0000475500000000 ] - [ 0.0118590800000000, 0.0000000000000000, -0.0041278400000000 ] - [ 0.0042492700000000, 0.0009465800000000, -0.0010634800000000 ] - [ 0.0008273600000000, 0.0000000000000000, -0.0002311500000000 ] - [ 0.0042492700000000, -0.0009465800000000, -0.0010634800000000 ] - [ 0.0030230700000000, 0.0043845600000000, 0.0042482900000000 ] - [ 0.0001679700000000, 0.0012016900000000, 0.0004109300000000 ] - [ 0.0001679700000000, -0.0012016900000000, 0.0004109300000000 ] - [ 0.0030230700000000, -0.0043845600000000, 0.0042482900000000 ] - [ 0.0019906200000000, 0.0011339000000000, -0.0012621300000000 ] - [ 0.0006679700000000, 0.0007653000000000, 0.0002024000000000 ] - [ 0.0006679700000000, -0.0007653000000000, 0.0002024000000000 ] - [ 0.0019906200000000, -0.0011339000000000, -0.0012621300000000 ] - [ 0.0009628200000000, 0.0000000000000000, 0.0003159000000000 ] - [ 0.0006402500000000, 0.0002347900000000, 0.0000554500000000 ] - [ 0.0003170500000000, 0.0000000000000000, -0.0001204100000000 ] - [ 0.0006402500000000, -0.0002347900000000, 0.0000554500000000 ] - [ -0.0202619400000000, 0.0005065700000000, 0.0023397500000000 ] - [ -0.0014447100000000, -0.0014613100000000, -0.0007512000000000 ] - [ -0.0014447100000000, 0.0014613100000000, -0.0007512000000000 ] - [ -0.0202619400000000, -0.0005065700000000, 0.0023397500000000 ] - [ -0.0165506800000000, 0.0000000000000000, 0.0043075200000000 ] - [ -0.0041872400000000, -0.0005231700000000, -0.0002339000000000 ] - [ -0.0006164400000000, 0.0000000000000000, -0.0001237800000000 ] - [ -0.0041872400000000, 0.0005231700000000, -0.0002339000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009158200000000, -0.0988036700000000, 0.0004955900000000 ] - [ 0.0001018700000000, 0.0133979100000000, 0.0010491900000000 ] - [ 0.0000931500000000, 0.0043029400000000, -0.0000181400000000 ] - [ 0.0000866600000000, 0.0132370500000000, -0.0010739100000000 ] - [ -0.0092336000000000, 0.0040613400000000, 0.0137955400000000 ] - [ -0.0005354600000000, 0.0027741200000000, 0.0011866400000000 ] - [ 0.0003521300000000, 0.0027788700000000, -0.0011328500000000 ] - [ 0.0089879300000000, 0.0041254700000000, -0.0136266700000000 ] - [ 0.0000931800000000, -0.0015704900000000, 0.0000204300000000 ] - [ -0.0002718800000000, 0.0000763900000000, -0.0004392900000000 ] - [ 0.0000882500000000, 0.0014313000000000, 0.0000167200000000 ] - [ 0.0004520300000000, 0.0000821700000000, 0.0004746600000000 ] - [ 0.0001528400000000, -0.0007356300000000, -0.0001795300000000 ] - [ 0.0001144000000000, 0.0007377000000000, -0.0002107100000000 ] - [ -0.0002936700000000, 0.0007409000000000, 0.0001698800000000 ] - [ -0.0003369500000000, -0.0007314900000000, 0.0001364100000000 ] - [ 0.0001452600000000, -0.0014501400000000, -0.0000996800000000 ] - [ -0.0003187100000000, 0.0005485800000000, 0.0022320500000000 ] - [ 0.0001034400000000, 0.0015956600000000, -0.0000303300000000 ] - [ 0.0005263500000000, 0.0005608400000000, -0.0022947200000000 ] - [ -0.0008637800000000, 0.0021848200000000, -0.0150488400000000 ] - [ 0.0001858100000000, 0.0024182000000000, -0.0014220200000000 ] - [ -0.0003916900000000, 0.0024187800000000, 0.0014746700000000 ] - [ 0.0006571700000000, 0.0022191000000000, 0.0150346100000000 ] - [ 0.0001011800000000, -0.0016911300000000, 0.0000299300000000 ] - [ 0.0001200300000000, 0.0000888100000000, 0.0004127300000000 ] - [ 0.0001041800000000, 0.0014906000000000, 0.0000340500000000 ] - [ 0.0000853000000000, 0.0000995700000000, -0.0003470200000000 ] - [ 0.0012061300000000, -0.0016766200000000, -0.0004455300000000 ] - [ -0.0004149300000000, 0.0016634300000000, -0.0002816900000000 ] - [ 0.0002038100000000, 0.0016645800000000, 0.0002141400000000 ] - [ -0.0014047500000000, -0.0016620900000000, 0.0003799000000000 ] - [ -0.0000700300000000, -0.0060491700000000, 0.0001975400000000 ] - [ 0.0017819500000000, 0.0013616600000000, 0.0021554000000000 ] - [ -0.0000200500000000, 0.0018629100000000, 0.0002046300000000 ] - [ -0.0018183400000000, 0.0013700700000000, -0.0017387200000000 ] - [ -0.0011052900000000, -0.0016427000000000, -0.0001664100000000 ] - [ -0.0003137100000000, 0.0016048600000000, 0.0000046200000000 ] - [ 0.0003530800000000, 0.0016074200000000, -0.0004033200000000 ] - [ 0.0011402000000000, -0.0016292300000000, -0.0002314600000000 ] - [ -0.0000209800000000, -0.0022171900000000, -0.0002084900000000 ] - [ -0.0006267300000000, 0.0004476100000000, -0.0014661800000000 ] - [ -0.0000210500000000, 0.0015998100000000, -0.0002044700000000 ] - [ 0.0005848200000000, 0.0004570800000000, 0.0010542100000000 ] - [ 0.0002916600000000, -0.0015064200000000, -0.0003875900000000 ] - [ 0.0000893700000000, 0.0015834900000000, -0.0003004200000000 ] - [ -0.0000461600000000, 0.0015883200000000, 0.0006984400000000 ] - [ -0.0002508800000000, -0.0015006000000000, 0.0007782000000000 ] - [ 0.0013996200000000, -0.0016925500000000, 0.0028577100000000 ] - [ 0.0007131300000000, 0.0019944100000000, 0.0005688100000000 ] - [ -0.0003565900000000, 0.0020011200000000, -0.0007539600000000 ] - [ -0.0010679300000000, -0.0016408100000000, -0.0030491100000000 ] - [ -0.0001330200000000, -0.0103779100000000, 0.0001086600000000 ] - [ -0.0068793200000000, 0.0089022300000000, -0.0037925800000000 ] - [ -0.0001822700000000, 0.0043624000000000, 0.0000925600000000 ] - [ 0.0064786600000000, 0.0088275900000000, 0.0039533600000000 ] - [ -0.0003638300000000, -0.0008722200000000, 0.0005577300000000 ] - [ -0.0001510000000000, 0.0008982300000000, 0.0003333300000000 ] - [ 0.0005057900000000, 0.0009020000000000, -0.0001445100000000 ] - [ 0.0007258800000000, -0.0008654700000000, -0.0003721700000000 ] - [ -0.0001856500000000, -0.0036560200000000, -0.0000859500000000 ] - [ 0.0011817700000000, 0.0012462800000000, -0.0022470700000000 ] - [ -0.0001762400000000, 0.0017427800000000, -0.0000982400000000 ] - [ -0.0015337000000000, 0.0012481200000000, 0.0020471000000000 ] - [ 0.0014672600000000, 0.0017793600000000, 0.0015275400000000 ] - [ 0.0003597900000000, -0.0017508500000000, 0.0012600000000000 ] - [ -0.0003561500000000, -0.0017516400000000, -0.0010367800000000 ] - [ -0.0014637300000000, 0.0017652700000000, -0.0013097800000000 ] - [ 0.0000053900000000, 0.0017989500000000, -0.0000981100000000 ] - [ -0.0003994700000000, -0.0002781300000000, -0.0005238300000000 ] - [ -0.0000017800000000, -0.0012144800000000, -0.0001064000000000 ] - [ 0.0003979700000000, -0.0002870800000000, 0.0003172400000000 ] - [ -0.0027890200000000, 0.0082006500000000, 0.0003513900000000 ] - [ -0.0013688500000000, -0.0030065800000000, 0.0004961700000000 ] - [ 0.0013578200000000, -0.0029987600000000, -0.0007040400000000 ] - [ 0.0030944500000000, 0.0078913500000000, -0.0007377900000000 ] - [ -0.0000076500000000, 0.0041971200000000, 0.0001061900000000 ] - [ 0.0016533300000000, -0.0011641600000000, -0.0010213200000000 ] - [ 0.0000001000000000, -0.0016964200000000, 0.0001044700000000 ] - [ -0.0016562400000000, -0.0011710000000000, 0.0012305700000000 ] - [ -0.0000067000000000, 0.0097890900000000, -0.0000182200000000 ] - [ -0.0008723600000000, -0.0031641900000000, 0.0036351000000000 ] - [ -0.0000024400000000, -0.0035506600000000, 0.0000026000000000 ] - [ 0.0008679300000000, -0.0031727000000000, -0.0036304400000000 ] - [ 0.0002609200000000, 0.0021683600000000, -0.0003288900000000 ] - [ 0.0002670900000000, -0.0021207000000000, -0.0000679500000000 ] - [ -0.0002627500000000, -0.0021283700000000, 0.0000780000000000 ] - [ -0.0002625600000000, 0.0021310200000000, 0.0003631000000000 ] - [ 0.0000002800000000, 0.0041268000000000, 0.0000000400000000 ] - [ 0.0022123500000000, -0.0004390700000000, -0.0008309900000000 ] - [ 0.0000003600000000, -0.0031660600000000, 0.0000018900000000 ] - [ -0.0021986900000000, -0.0004490900000000, 0.0008297200000000 ] - [ -0.0015829900000000, 0.0022551300000000, -0.0010182400000000 ] - [ -0.0004119400000000, -0.0022735300000000, -0.0008604500000000 ] - [ 0.0004155600000000, -0.0022808800000000, 0.0008423800000000 ] - [ 0.0016081100000000, 0.0022272700000000, 0.0010104100000000 ] - [ -0.0004972900000000, 0.0019115300000000, 0.0016964100000000 ] - [ -0.0003795100000000, -0.0019164600000000, 0.0009766000000000 ] - [ 0.0004940400000000, -0.0019194800000000, -0.0005430000000000 ] - [ 0.0006134500000000, 0.0018987300000000, -0.0012612900000000 ] - [ -0.0000579300000000, 0.0016542900000000, -0.0002108400000000 ] - [ 0.0001364100000000, -0.0000763800000000, -0.0002711200000000 ] - [ -0.0000581300000000, -0.0014916200000000, -0.0002119900000000 ] - [ -0.0002523900000000, -0.0000849700000000, -0.0001514500000000 ] - [ -0.0006557200000000, 0.0158166500000000, 0.0056453100000000 ] - [ 0.0012367900000000, -0.0080347600000000, 0.0002057500000000 ] - [ -0.0011094600000000, -0.0080053000000000, -0.0006339600000000 ] - [ -0.0002728500000000, 0.0147910500000000, -0.0063594100000000 ] - [ -0.0000831200000000, 0.0199673600000000, 0.0002017800000000 ] - [ -0.0015413800000000, -0.0045693200000000, -0.0063902300000000 ] - [ -0.0000598500000000, -0.0039448000000000, 0.0002064900000000 ] - [ 0.0014269100000000, -0.0045985200000000, 0.0067695500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0033864200000000, 0.0000000000000000, -0.1231022900000000 ] - [ -0.0000659700000000, -0.0010984000000000, -0.0038420900000000 ] - [ 0.0000551400000000, 0.0000000000000000, -0.0008331500000000 ] - [ -0.0000659700000000, 0.0010984000000000, -0.0038420900000000 ] - [ -0.0110966600000000, 0.0137811800000000, 0.0012413100000000 ] - [ -0.0003226000000000, 0.0011640800000000, -0.0009625100000000 ] - [ -0.0003226000000000, -0.0011640800000000, -0.0009625100000000 ] - [ -0.0110966600000000, -0.0137811800000000, 0.0012413100000000 ] - [ -0.0001575100000000, 0.0000000000000000, 0.0014591400000000 ] - [ -0.0000326200000000, -0.0004567500000000, 0.0009107800000000 ] - [ -0.0000137800000000, 0.0000000000000000, 0.0004653000000000 ] - [ -0.0000326200000000, 0.0004567500000000, 0.0009107800000000 ] - [ 0.0000455500000000, 0.0001610200000000, 0.0015627200000000 ] - [ -0.0001158000000000, 0.0001932600000000, 0.0006679700000000 ] - [ -0.0001158000000000, -0.0001932600000000, 0.0006679700000000 ] - [ 0.0000455500000000, -0.0001610200000000, 0.0015627200000000 ] - [ -0.0092229800000000, 0.0000000000000000, 0.0173297800000000 ] - [ -0.0001035700000000, 0.0016087200000000, 0.0016107600000000 ] - [ 0.0000731400000000, 0.0000000000000000, 0.0004967900000000 ] - [ -0.0001035700000000, -0.0016087200000000, 0.0016107600000000 ] - [ 0.0037598000000000, -0.0106001900000000, 0.0133581700000000 ] - [ 0.0000374000000000, -0.0009010600000000, -0.0003677500000000 ] - [ 0.0000374000000000, 0.0009010600000000, -0.0003677500000000 ] - [ 0.0037598000000000, 0.0106001900000000, 0.0133581700000000 ] - [ 0.0008126800000000, 0.0000000000000000, 0.0004905800000000 ] - [ 0.0005239000000000, 0.0007669300000000, 0.0002818100000000 ] - [ 0.0001914700000000, 0.0000000000000000, 0.0000855400000000 ] - [ 0.0005239000000000, -0.0007669300000000, 0.0002818100000000 ] - [ -0.0008538000000000, -0.0001771300000000, -0.0006921700000000 ] - [ -0.0001084300000000, -0.0002449700000000, -0.0003626500000000 ] - [ -0.0001084300000000, 0.0002449700000000, -0.0003626500000000 ] - [ -0.0008538000000000, 0.0001771300000000, -0.0006921700000000 ] - [ 0.0046809100000000, 0.0000000000000000, -0.0045927900000000 ] - [ -0.0003673700000000, -0.0002516500000000, -0.0022364400000000 ] - [ -0.0000075500000000, 0.0000000000000000, -0.0003879500000000 ] - [ -0.0003673700000000, 0.0002516500000000, -0.0022364400000000 ] - [ -0.0002797000000000, 0.0002251600000000, -0.0021881100000000 ] - [ -0.0001086800000000, 0.0000998500000000, -0.0010415500000000 ] - [ -0.0001086800000000, -0.0000998500000000, -0.0010415500000000 ] - [ -0.0002797000000000, -0.0002251600000000, -0.0021881100000000 ] - [ 0.0005387800000000, 0.0000000000000000, 0.0038942900000000 ] - [ 0.0005284600000000, -0.0000405200000000, 0.0023827400000000 ] - [ 0.0000361500000000, 0.0000000000000000, 0.0005417000000000 ] - [ 0.0005284600000000, 0.0000405200000000, 0.0023827400000000 ] - [ 0.0002194400000000, -0.0000767000000000, 0.0038691000000000 ] - [ 0.0000248000000000, -0.0005639000000000, 0.0017354900000000 ] - [ 0.0000248000000000, 0.0005639000000000, 0.0017354900000000 ] - [ 0.0002194400000000, 0.0000767000000000, 0.0038691000000000 ] - [ 0.0059369000000000, 0.0070768300000000, 0.0033021500000000 ] - [ 0.0007462800000000, 0.0011649200000000, -0.0000255700000000 ] - [ 0.0007462800000000, -0.0011649200000000, -0.0000255700000000 ] - [ 0.0059369000000000, -0.0070768300000000, 0.0033021500000000 ] - [ 0.0086368500000000, 0.0000000000000000, -0.0008485000000000 ] - [ 0.0015738700000000, -0.0026840600000000, 0.0005846400000000 ] - [ -0.0000644500000000, 0.0000000000000000, -0.0002770700000000 ] - [ 0.0015738700000000, 0.0026840600000000, 0.0005846400000000 ] - [ -0.0009274700000000, 0.0005687400000000, 0.0013647700000000 ] - [ 0.0001116200000000, 0.0003138500000000, 0.0006708500000000 ] - [ 0.0001116200000000, -0.0003138500000000, 0.0006708500000000 ] - [ -0.0009274700000000, -0.0005687400000000, 0.0013647700000000 ] - [ -0.0040654700000000, 0.0000000000000000, 0.0043768000000000 ] - [ -0.0011402300000000, -0.0013137300000000, 0.0009095600000000 ] - [ -0.0002378600000000, 0.0000000000000000, -0.0000571100000000 ] - [ -0.0011402300000000, 0.0013137300000000, 0.0009095600000000 ] - [ -0.0016418300000000, 0.0004182600000000, -0.0015455900000000 ] - [ -0.0001405700000000, 0.0004664600000000, -0.0002965800000000 ] - [ -0.0001405700000000, -0.0004664600000000, -0.0002965800000000 ] - [ -0.0016418300000000, -0.0004182600000000, -0.0015455900000000 ] - [ -0.0018350200000000, 0.0000000000000000, -0.0040995700000000 ] - [ -0.0002448500000000, -0.0010743400000000, -0.0020784100000000 ] - [ 0.0000799000000000, 0.0000000000000000, -0.0007944400000000 ] - [ -0.0002448500000000, 0.0010743400000000, -0.0020784100000000 ] - [ 0.0018201900000000, 0.0012102300000000, 0.0070708700000000 ] - [ 0.0001182700000000, 0.0006270600000000, 0.0005157700000000 ] - [ 0.0001182700000000, -0.0006270600000000, 0.0005157700000000 ] - [ 0.0018201900000000, -0.0012102300000000, 0.0070708700000000 ] - [ 0.0034315000000000, 0.0000000000000000, 0.0002752800000000 ] - [ 0.0014922400000000, -0.0014881700000000, -0.0000546600000000 ] - [ 0.0002621900000000, 0.0000000000000000, 0.0001413100000000 ] - [ 0.0014922400000000, 0.0014881700000000, -0.0000546600000000 ] - [ 0.0000666700000000, 0.0000000000000000, -0.0109115800000000 ] - [ 0.0007310200000000, 0.0040550700000000, -0.0038496200000000 ] - [ -0.0001112800000000, 0.0000000000000000, -0.0005824300000000 ] - [ 0.0007310200000000, -0.0040550700000000, -0.0038496200000000 ] - [ 0.0008514800000000, -0.0039669700000000, -0.0057495400000000 ] - [ -0.0000935900000000, -0.0006010500000000, -0.0015938300000000 ] - [ -0.0000935900000000, 0.0006010500000000, -0.0015938300000000 ] - [ 0.0008514800000000, 0.0039669700000000, -0.0057495400000000 ] - [ -0.0024595800000000, 0.0000000000000000, 0.0038278400000000 ] - [ -0.0004761500000000, 0.0001923800000000, 0.0018886800000000 ] - [ -0.0001273500000000, 0.0000000000000000, 0.0007968500000000 ] - [ -0.0004761500000000, -0.0001923800000000, 0.0018886800000000 ] - [ -0.0035799300000000, -0.0012012000000000, 0.0020009800000000 ] - [ -0.0003974800000000, -0.0003404800000000, 0.0008821700000000 ] - [ -0.0003974800000000, 0.0003404800000000, 0.0008821700000000 ] - [ -0.0035799300000000, 0.0012012000000000, 0.0020009800000000 ] - [ 0.0016868200000000, 0.0013967500000000, -0.0019438500000000 ] - [ 0.0005305400000000, 0.0006917300000000, -0.0004409300000000 ] - [ 0.0005305400000000, -0.0006917300000000, -0.0004409300000000 ] - [ 0.0016868200000000, -0.0013967500000000, -0.0019438500000000 ] - [ 0.0003895200000000, 0.0000000000000000, -0.0026292300000000 ] - [ 0.0001579000000000, -0.0005427600000000, -0.0017616100000000 ] - [ 0.0000889000000000, 0.0000000000000000, -0.0008954100000000 ] - [ 0.0001579000000000, 0.0005427600000000, -0.0017616100000000 ] - [ -0.0018008000000000, 0.0043226500000000, 0.0177547800000000 ] - [ 0.0003229300000000, 0.0008248200000000, 0.0016247500000000 ] - [ 0.0003229300000000, -0.0008248200000000, 0.0016247500000000 ] - [ -0.0018008000000000, -0.0043226500000000, 0.0177547800000000 ] - [ 0.0025082800000000, 0.0000000000000000, 0.0413358600000000 ] - [ -0.0007707900000000, -0.0065171700000000, 0.0017225200000000 ] - [ -0.0000367100000000, 0.0000000000000000, 0.0007347000000000 ] - [ -0.0007707900000000, 0.0065171700000000, 0.0017225200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0029466100000000, 0.0000000000000000, 0.1194112400000000 ] - [ 0.0002451300000000, 0.0010232200000000, 0.0037708000000000 ] - [ 0.0001319900000000, 0.0000000000000000, 0.0007798200000000 ] - [ 0.0002451300000000, -0.0010232200000000, 0.0037708000000000 ] - [ 0.0107732900000000, -0.0136397800000000, -0.0012699800000000 ] - [ 0.0001310400000000, -0.0011577300000000, 0.0009902700000000 ] - [ 0.0001310400000000, 0.0011577300000000, 0.0009902700000000 ] - [ 0.0107732900000000, 0.0136397800000000, -0.0012699800000000 ] - [ 0.0003533800000000, 0.0000000000000000, -0.0013973000000000 ] - [ 0.0002225100000000, 0.0004572900000000, -0.0008554600000000 ] - [ 0.0002009900000000, 0.0000000000000000, -0.0004158500000000 ] - [ 0.0002225100000000, -0.0004572900000000, -0.0008554600000000 ] - [ -0.0002274100000000, -0.0001555200000000, -0.0015938200000000 ] - [ -0.0000715400000000, -0.0001888700000000, -0.0007050800000000 ] - [ -0.0000715400000000, 0.0001888700000000, -0.0007050800000000 ] - [ -0.0002274100000000, 0.0001555200000000, -0.0015938200000000 ] - [ 0.0092563500000000, 0.0000000000000000, -0.0171055800000000 ] - [ 0.0003076000000000, -0.0015860800000000, -0.0016780300000000 ] - [ 0.0001333000000000, 0.0000000000000000, -0.0005633100000000 ] - [ 0.0003076000000000, 0.0015860800000000, -0.0016780300000000 ] - [ -0.0040326000000000, 0.0107421500000000, -0.0133885300000000 ] - [ -0.0002506100000000, 0.0009010000000000, 0.0004484700000000 ] - [ -0.0002506100000000, -0.0009010000000000, 0.0004484700000000 ] - [ -0.0040326000000000, -0.0107421500000000, -0.0133885300000000 ] - [ -0.0005947100000000, 0.0000000000000000, -0.0004382800000000 ] - [ -0.0003098200000000, -0.0007601400000000, -0.0002239400000000 ] - [ 0.0000167100000000, 0.0000000000000000, -0.0000257200000000 ] - [ -0.0003098200000000, 0.0007601400000000, -0.0002239400000000 ] - [ 0.0006495000000000, 0.0001740300000000, 0.0006401000000000 ] - [ -0.0000913200000000, 0.0002408200000000, 0.0003061200000000 ] - [ -0.0000913200000000, -0.0002408200000000, 0.0003061200000000 ] - [ 0.0006495000000000, -0.0001740300000000, 0.0006401000000000 ] - [ -0.0047965500000000, 0.0000000000000000, 0.0049121800000000 ] - [ 0.0003187000000000, 0.0002500800000000, 0.0026118600000000 ] - [ -0.0000407200000000, 0.0000000000000000, 0.0007750600000000 ] - [ 0.0003187000000000, -0.0002500800000000, 0.0026118600000000 ] - [ 0.0003298600000000, -0.0002296300000000, 0.0017708400000000 ] - [ 0.0001596000000000, -0.0001013700000000, 0.0006361900000000 ] - [ 0.0001596000000000, 0.0001013700000000, 0.0006361900000000 ] - [ 0.0003298600000000, 0.0002296300000000, 0.0017708400000000 ] - [ -0.0005979200000000, 0.0000000000000000, -0.0042463800000000 ] - [ -0.0005847600000000, 0.0000533400000000, -0.0027586900000000 ] - [ -0.0000879300000000, 0.0000000000000000, -0.0009264700000000 ] - [ -0.0005847600000000, -0.0000533400000000, -0.0027586900000000 ] - [ -0.0001647700000000, 0.0000840200000000, -0.0034471000000000 ] - [ 0.0000245100000000, 0.0005703600000000, -0.0013361000000000 ] - [ 0.0000245100000000, -0.0005703600000000, -0.0013361000000000 ] - [ -0.0001647700000000, -0.0000840200000000, -0.0034471000000000 ] - [ -0.0054838100000000, -0.0069456800000000, -0.0034704300000000 ] - [ -0.0003886100000000, -0.0011523300000000, -0.0001732700000000 ] - [ -0.0003886100000000, 0.0011523300000000, -0.0001732700000000 ] - [ -0.0054838100000000, 0.0069456800000000, -0.0034704300000000 ] - [ -0.0089489900000000, 0.0000000000000000, 0.0010962000000000 ] - [ -0.0018652900000000, 0.0026027000000000, -0.0003659700000000 ] - [ -0.0002881200000000, 0.0000000000000000, 0.0004704600000000 ] - [ -0.0018652900000000, -0.0026027000000000, -0.0003659700000000 ] - [ 0.0012676400000000, -0.0005598800000000, -0.0011745800000000 ] - [ 0.0002433300000000, -0.0003095400000000, -0.0004800500000000 ] - [ 0.0002433300000000, 0.0003095400000000, -0.0004800500000000 ] - [ 0.0012676400000000, 0.0005598800000000, -0.0011745800000000 ] - [ 0.0037415600000000, 0.0000000000000000, -0.0045801200000000 ] - [ 0.0007874500000000, 0.0013088400000000, -0.0010845800000000 ] - [ -0.0001172500000000, 0.0000000000000000, -0.0001311000000000 ] - [ 0.0007874500000000, -0.0013088400000000, -0.0010845800000000 ] - [ 0.0016496800000000, -0.0004159900000000, 0.0017254100000000 ] - [ 0.0001453900000000, -0.0004632200000000, 0.0004899500000000 ] - [ 0.0001453900000000, 0.0004632200000000, 0.0004899500000000 ] - [ 0.0016496800000000, 0.0004159900000000, 0.0017254100000000 ] - [ 0.0017917000000000, 0.0000000000000000, 0.0038385300000000 ] - [ 0.0002351500000000, 0.0010557300000000, 0.0018527100000000 ] - [ -0.0000846900000000, 0.0000000000000000, 0.0005830200000000 ] - [ 0.0002351500000000, -0.0010557300000000, 0.0018527100000000 ] - [ -0.0016793400000000, -0.0010974900000000, -0.0073329800000000 ] - [ -0.0001068900000000, -0.0006197700000000, -0.0007292900000000 ] - [ -0.0001068900000000, 0.0006197700000000, -0.0007292900000000 ] - [ -0.0016793400000000, 0.0010974900000000, -0.0073329800000000 ] - [ -0.0034087500000000, 0.0000000000000000, -0.0000346900000000 ] - [ -0.0014882400000000, 0.0014807600000000, 0.0002750200000000 ] - [ -0.0002637300000000, 0.0000000000000000, 0.0000763700000000 ] - [ -0.0014882400000000, -0.0014807600000000, 0.0002750200000000 ] - [ -0.0000742100000000, 0.0000000000000000, 0.0109046900000000 ] - [ -0.0007470500000000, -0.0040651500000000, 0.0038223100000000 ] - [ 0.0001005400000000, 0.0000000000000000, 0.0005643300000000 ] - [ -0.0007470500000000, 0.0040651500000000, 0.0038223100000000 ] - [ -0.0008150300000000, 0.0039034000000000, 0.0057022700000000 ] - [ 0.0001098800000000, 0.0005889600000000, 0.0015874800000000 ] - [ 0.0001098800000000, -0.0005889600000000, 0.0015874800000000 ] - [ -0.0008150300000000, -0.0039034000000000, 0.0057022700000000 ] - [ 0.0024279800000000, 0.0000000000000000, -0.0038101300000000 ] - [ 0.0004382900000000, -0.0001870300000000, -0.0018693700000000 ] - [ 0.0001029700000000, 0.0000000000000000, -0.0007900600000000 ] - [ 0.0004382900000000, 0.0001870300000000, -0.0018693700000000 ] - [ 0.0035405700000000, 0.0012120800000000, -0.0019506400000000 ] - [ 0.0004035300000000, 0.0003367800000000, -0.0008735200000000 ] - [ 0.0004035300000000, -0.0003367800000000, -0.0008735200000000 ] - [ 0.0035405700000000, -0.0012120800000000, -0.0019506400000000 ] - [ -0.0015772500000000, -0.0014011400000000, 0.0023563400000000 ] - [ -0.0004127200000000, -0.0006891000000000, 0.0008643900000000 ] - [ -0.0004127200000000, 0.0006891000000000, 0.0008643900000000 ] - [ -0.0015772500000000, 0.0014011400000000, 0.0023563400000000 ] - [ -0.0005040900000000, 0.0000000000000000, 0.0021795700000000 ] - [ -0.0002744300000000, 0.0005348200000000, 0.0013209300000000 ] - [ -0.0002063400000000, 0.0000000000000000, 0.0004624400000000 ] - [ -0.0002744300000000, -0.0005348200000000, 0.0013209300000000 ] - [ 0.0018221800000000, -0.0041508400000000, -0.0181709000000000 ] - [ -0.0002040100000000, -0.0008019700000000, -0.0020499200000000 ] - [ -0.0002040100000000, 0.0008019700000000, -0.0020499200000000 ] - [ 0.0018221800000000, 0.0041508400000000, -0.0181709000000000 ] - [ -0.0026214400000000, 0.0000000000000000, -0.0372335800000000 ] - [ 0.0006720700000000, 0.0064599900000000, -0.0012283900000000 ] - [ -0.0000782100000000, 0.0000000000000000, -0.0002770100000000 ] - [ 0.0006720700000000, -0.0064599900000000, -0.0012283900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0014830900000000, 0.0000000000000000, -0.0092742700000000 ] - [ -0.0004263500000000, 0.0004223500000000, -0.0002268700000000 ] - [ 0.0000331400000000, 0.0000000000000000, -0.0000532800000000 ] - [ -0.0004263500000000, -0.0004223500000000, -0.0002268700000000 ] - [ -0.0051091300000000, -0.0007745500000000, 0.0039427600000000 ] - [ -0.0007152200000000, 0.0002883000000000, 0.0001673700000000 ] - [ -0.0007152200000000, -0.0002883000000000, 0.0001673700000000 ] - [ -0.0051091300000000, 0.0007745500000000, 0.0039427600000000 ] - [ 0.0013161700000000, 0.0000000000000000, -0.0006738600000000 ] - [ 0.0008990700000000, -0.0000156100000000, -0.0003900800000000 ] - [ 0.0003148700000000, 0.0000000000000000, -0.0000652500000000 ] - [ 0.0008990700000000, 0.0000156100000000, -0.0003900800000000 ] - [ 0.0033678000000000, 0.0013210900000000, 0.0007408400000000 ] - [ 0.0007518300000000, -0.0003051700000000, -0.0000109900000000 ] - [ 0.0007518300000000, 0.0003051700000000, -0.0000109900000000 ] - [ 0.0033678000000000, -0.0013210900000000, 0.0007408400000000 ] - [ -0.0646134900000000, 0.0000000000000000, 0.0468382100000000 ] - [ -0.0027492900000000, -0.0014768800000000, 0.0023730700000000 ] - [ -0.0003120500000000, 0.0000000000000000, 0.0005509100000000 ] - [ -0.0027492900000000, 0.0014768800000000, 0.0023730700000000 ] - [ -0.0010212600000000, 0.0003722500000000, -0.0007325900000000 ] - [ -0.0004175200000000, 0.0003169600000000, -0.0001097400000000 ] - [ -0.0004175200000000, -0.0003169600000000, -0.0001097400000000 ] - [ -0.0010212600000000, -0.0003722500000000, -0.0007325900000000 ] - [ 0.0043442100000000, 0.0000000000000000, 0.0008358100000000 ] - [ 0.0017848600000000, 0.0003721600000000, 0.0010893300000000 ] - [ 0.0004200200000000, 0.0000000000000000, 0.0004300800000000 ] - [ 0.0017848600000000, -0.0003721600000000, 0.0010893300000000 ] - [ 0.0003238200000000, 0.0000460000000000, -0.0002844700000000 ] - [ 0.0000578100000000, 0.0000171500000000, -0.0002751500000000 ] - [ 0.0000578100000000, -0.0000171500000000, -0.0002751500000000 ] - [ 0.0003238200000000, -0.0000460000000000, -0.0002844700000000 ] - [ 0.0014921500000000, 0.0000000000000000, -0.0005202700000000 ] - [ 0.0008947600000000, 0.0007548500000000, -0.0003942400000000 ] - [ 0.0001575900000000, 0.0000000000000000, 0.0001546700000000 ] - [ 0.0008947600000000, -0.0007548500000000, -0.0003942400000000 ] - [ 0.0017936900000000, -0.0010684200000000, 0.0007079800000000 ] - [ 0.0002749000000000, -0.0000663900000000, -0.0000805700000000 ] - [ 0.0002749000000000, 0.0000663900000000, -0.0000805700000000 ] - [ 0.0017936900000000, 0.0010684200000000, 0.0007079800000000 ] - [ -0.0016916400000000, 0.0000000000000000, -0.0093825900000000 ] - [ 0.0002150700000000, -0.0036877100000000, -0.0037318300000000 ] - [ -0.0003131300000000, 0.0000000000000000, -0.0003586500000000 ] - [ 0.0002150700000000, 0.0036877100000000, -0.0037318300000000 ] - [ -0.0018089800000000, 0.0048964400000000, 0.0062399600000000 ] - [ -0.0005132000000000, 0.0002882400000000, 0.0001509800000000 ] - [ -0.0005132000000000, -0.0002882400000000, 0.0001509800000000 ] - [ -0.0018089800000000, -0.0048964400000000, 0.0062399600000000 ] - [ 0.0082625400000000, 0.0095848000000000, -0.0070424300000000 ] - [ 0.0000724200000000, 0.0007499100000000, 0.0000875200000000 ] - [ 0.0000724200000000, -0.0007499100000000, 0.0000875200000000 ] - [ 0.0082625400000000, -0.0095848000000000, -0.0070424300000000 ] - [ -0.0006797500000000, 0.0000000000000000, -0.0005671800000000 ] - [ -0.0004709100000000, 0.0002038300000000, -0.0003899500000000 ] - [ -0.0003646400000000, 0.0000000000000000, -0.0001998700000000 ] - [ -0.0004709100000000, -0.0002038300000000, -0.0003899500000000 ] - [ 0.0100314700000000, -0.0068988300000000, -0.0026738300000000 ] - [ 0.0003181900000000, -0.0006195400000000, 0.0003483600000000 ] - [ 0.0003181900000000, 0.0006195400000000, 0.0003483600000000 ] - [ 0.0100314700000000, 0.0068988300000000, -0.0026738300000000 ] - [ 0.0000451500000000, 0.0000000000000000, -0.0003767300000000 ] - [ 0.0000609400000000, 0.0003713900000000, -0.0001766200000000 ] - [ -0.0000629300000000, 0.0000000000000000, -0.0003167600000000 ] - [ 0.0000609400000000, -0.0003713900000000, -0.0001766200000000 ] - [ -0.0006939400000000, 0.0004567700000000, 0.0018018800000000 ] - [ -0.0002157500000000, 0.0003593000000000, 0.0007092000000000 ] - [ -0.0002157500000000, -0.0003593000000000, 0.0007092000000000 ] - [ -0.0006939400000000, -0.0004567700000000, 0.0018018800000000 ] - [ -0.0078986400000000, 0.0000000000000000, -0.0049897900000000 ] - [ -0.0006236300000000, -0.0025000500000000, -0.0011960900000000 ] - [ -0.0000772700000000, 0.0000000000000000, -0.0004148700000000 ] - [ -0.0006236300000000, 0.0025000500000000, -0.0011960900000000 ] - [ -0.0006813500000000, -0.0007844400000000, 0.0008841500000000 ] - [ -0.0000180000000000, -0.0002735400000000, 0.0001582800000000 ] - [ -0.0000180000000000, 0.0002735400000000, 0.0001582800000000 ] - [ -0.0006813500000000, 0.0007844400000000, 0.0008841500000000 ] - [ -0.0043432200000000, 0.0000000000000000, -0.0088911600000000 ] - [ -0.0000766500000000, 0.0015818300000000, -0.0014170400000000 ] - [ 0.0000671400000000, 0.0000000000000000, -0.0002814100000000 ] - [ -0.0000766500000000, -0.0015818300000000, -0.0014170400000000 ] - [ 0.0036942700000000, 0.0000000000000000, -0.0007883500000000 ] - [ 0.0018649300000000, -0.0016111000000000, -0.0002546300000000 ] - [ 0.0002875100000000, 0.0000000000000000, 0.0002738700000000 ] - [ 0.0018649300000000, 0.0016111000000000, -0.0002546300000000 ] - [ 0.0177932800000000, -0.0053462900000000, -0.0065567500000000 ] - [ 0.0007719600000000, 0.0011221600000000, -0.0005560500000000 ] - [ 0.0007719600000000, -0.0011221600000000, -0.0005560500000000 ] - [ 0.0177932800000000, 0.0053462900000000, -0.0065567500000000 ] - [ -0.0010425700000000, 0.0000000000000000, -0.0001390400000000 ] - [ -0.0005732600000000, 0.0001335000000000, 0.0000493300000000 ] - [ -0.0001166500000000, 0.0000000000000000, 0.0001166600000000 ] - [ -0.0005732600000000, -0.0001335000000000, 0.0000493300000000 ] - [ -0.0054619700000000, -0.0004232500000000, 0.0009412800000000 ] - [ -0.0006299200000000, -0.0005152000000000, -0.0002489300000000 ] - [ -0.0006299200000000, 0.0005152000000000, -0.0002489300000000 ] - [ -0.0054619700000000, 0.0004232500000000, 0.0009412800000000 ] - [ -0.0011895600000000, -0.0000297900000000, 0.0000407700000000 ] - [ -0.0003639200000000, -0.0000564100000000, 0.0006184600000000 ] - [ -0.0003639200000000, 0.0000564100000000, 0.0006184600000000 ] - [ -0.0011895600000000, 0.0000297900000000, 0.0000407700000000 ] - [ -0.0076211200000000, 0.0000000000000000, 0.0015665500000000 ] - [ -0.0033377500000000, 0.0022349000000000, 0.0003536000000000 ] - [ -0.0004751500000000, 0.0000000000000000, -0.0003320700000000 ] - [ -0.0033377500000000, -0.0022349000000000, 0.0003536000000000 ] - [ 0.0020794700000000, -0.0017382300000000, -0.0000310700000000 ] - [ 0.0003765100000000, -0.0002068800000000, 0.0000329400000000 ] - [ 0.0003765100000000, 0.0002068800000000, 0.0000329400000000 ] - [ 0.0020794700000000, 0.0017382300000000, -0.0000310700000000 ] - [ 0.0215216700000000, 0.0000000000000000, -0.0037531400000000 ] - [ 0.0036311200000000, -0.0031802700000000, 0.0006840200000000 ] - [ 0.0003436500000000, 0.0000000000000000, -0.0000725300000000 ] - [ 0.0036311200000000, 0.0031802700000000, 0.0006840200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016834600000000, 0.0000000000000000, 0.0092020700000000 ] - [ 0.0006079700000000, -0.0004227900000000, 0.0001844200000000 ] - [ 0.0001574100000000, 0.0000000000000000, 0.0000066800000000 ] - [ 0.0006079700000000, 0.0004227900000000, 0.0001844200000000 ] - [ 0.0049406500000000, 0.0007462200000000, -0.0038484700000000 ] - [ 0.0005237400000000, -0.0002897500000000, -0.0001203200000000 ] - [ 0.0005237400000000, 0.0002897500000000, -0.0001203200000000 ] - [ 0.0049406500000000, -0.0007462200000000, -0.0038484700000000 ] - [ -0.0011109000000000, 0.0000000000000000, 0.0007335500000000 ] - [ -0.0007001100000000, 0.0000195300000000, 0.0004435800000000 ] - [ -0.0001240700000000, 0.0000000000000000, 0.0001096200000000 ] - [ -0.0007001100000000, -0.0000195300000000, 0.0004435800000000 ] - [ -0.0035423900000000, -0.0012900700000000, -0.0007634000000000 ] - [ -0.0009456400000000, 0.0003135900000000, -0.0000288600000000 ] - [ -0.0009456400000000, -0.0003135900000000, -0.0000288600000000 ] - [ -0.0035423900000000, 0.0012900700000000, -0.0007634000000000 ] - [ 0.0642950400000000, 0.0000000000000000, -0.0465200600000000 ] - [ 0.0029495200000000, 0.0014290500000000, -0.0024193900000000 ] - [ 0.0005158700000000, 0.0000000000000000, -0.0006062000000000 ] - [ 0.0029495200000000, -0.0014290500000000, -0.0024193900000000 ] - [ 0.0008088200000000, -0.0003729900000000, 0.0007906300000000 ] - [ 0.0002061300000000, -0.0003196700000000, 0.0001686100000000 ] - [ 0.0002061300000000, 0.0003196700000000, 0.0001686100000000 ] - [ 0.0008088200000000, 0.0003729900000000, 0.0007906300000000 ] - [ -0.0041294200000000, 0.0000000000000000, -0.0007826600000000 ] - [ -0.0015749900000000, -0.0003622900000000, -0.0010274400000000 ] - [ -0.0002105700000000, 0.0000000000000000, -0.0003645800000000 ] - [ -0.0015749900000000, 0.0003622900000000, -0.0010274400000000 ] - [ -0.0005284900000000, -0.0000439300000000, 0.0002204500000000 ] - [ -0.0002637100000000, -0.0000144500000000, 0.0002111800000000 ] - [ -0.0002637100000000, 0.0000144500000000, 0.0002111800000000 ] - [ -0.0005284900000000, 0.0000439300000000, 0.0002204500000000 ] - [ -0.0015433000000000, 0.0000000000000000, 0.0009074400000000 ] - [ -0.0009407400000000, -0.0007465100000000, 0.0007829600000000 ] - [ -0.0002067700000000, 0.0000000000000000, 0.0002396700000000 ] - [ -0.0009407400000000, 0.0007465100000000, 0.0007829600000000 ] - [ -0.0017432200000000, 0.0010857400000000, -0.0011201500000000 ] - [ -0.0002222800000000, 0.0000685000000000, -0.0003160000000000 ] - [ -0.0002222800000000, -0.0000685000000000, -0.0003160000000000 ] - [ -0.0017432200000000, -0.0010857400000000, -0.0011201500000000 ] - [ 0.0016902900000000, 0.0000000000000000, 0.0089702400000000 ] - [ -0.0002677000000000, 0.0036381500000000, 0.0032914600000000 ] - [ 0.0002641800000000, 0.0000000000000000, -0.0000410000000000 ] - [ -0.0002677000000000, -0.0036381500000000, 0.0032914600000000 ] - [ 0.0018157100000000, -0.0048801300000000, -0.0058201300000000 ] - [ 0.0005551300000000, -0.0002903700000000, 0.0002445000000000 ] - [ 0.0005551300000000, 0.0002903700000000, 0.0002445000000000 ] - [ 0.0018157100000000, 0.0048801300000000, -0.0058201300000000 ] - [ -0.0078542900000000, -0.0094758800000000, 0.0067571300000000 ] - [ 0.0002772600000000, -0.0007459900000000, -0.0002769100000000 ] - [ 0.0002772600000000, 0.0007459900000000, -0.0002769100000000 ] - [ -0.0078542900000000, 0.0094758800000000, 0.0067571300000000 ] - [ 0.0003288900000000, 0.0000000000000000, 0.0007468800000000 ] - [ 0.0001195100000000, -0.0002048600000000, 0.0005798900000000 ] - [ 0.0000091500000000, 0.0000000000000000, 0.0003882500000000 ] - [ 0.0001195100000000, 0.0002048600000000, 0.0005798900000000 ] - [ -0.0097473900000000, 0.0069935000000000, 0.0029108700000000 ] - [ 0.0000510400000000, 0.0006240600000000, -0.0001557900000000 ] - [ 0.0000510400000000, -0.0006240600000000, -0.0001557900000000 ] - [ -0.0097473900000000, -0.0069935000000000, 0.0029108700000000 ] - [ -0.0004099600000000, 0.0000000000000000, 0.0001826000000000 ] - [ -0.0004247000000000, -0.0003697900000000, -0.0000184800000000 ] - [ -0.0002970000000000, 0.0000000000000000, 0.0001215700000000 ] - [ -0.0004247000000000, 0.0003697900000000, -0.0000184800000000 ] - [ 0.0006832300000000, -0.0004561500000000, -0.0015818400000000 ] - [ 0.0002097400000000, -0.0003559300000000, -0.0004914100000000 ] - [ 0.0002097400000000, 0.0003559300000000, -0.0004914100000000 ] - [ 0.0006832300000000, 0.0004561500000000, -0.0015818400000000 ] - [ 0.0083262200000000, 0.0000000000000000, 0.0048506400000000 ] - [ 0.0006355200000000, 0.0024846200000000, 0.0009760300000000 ] - [ 0.0000796600000000, 0.0000000000000000, 0.0002005400000000 ] - [ 0.0006355200000000, -0.0024846200000000, 0.0009760300000000 ] - [ 0.0006913600000000, 0.0007836500000000, -0.0010913300000000 ] - [ 0.0000272000000000, 0.0002717600000000, -0.0003682300000000 ] - [ 0.0000272000000000, -0.0002717600000000, -0.0003682300000000 ] - [ 0.0006913600000000, -0.0007836500000000, -0.0010913300000000 ] - [ 0.0040741500000000, 0.0000000000000000, 0.0089801100000000 ] - [ 0.0000571000000000, -0.0015883600000000, 0.0016320900000000 ] - [ -0.0000748400000000, 0.0000000000000000, 0.0004935700000000 ] - [ 0.0000571000000000, 0.0015883600000000, 0.0016320900000000 ] - [ -0.0036768900000000, 0.0000000000000000, 0.0007991100000000 ] - [ -0.0018480100000000, 0.0016121100000000, 0.0002602700000000 ] - [ -0.0002824800000000, 0.0000000000000000, -0.0002738800000000 ] - [ -0.0018480100000000, -0.0016121100000000, 0.0002602700000000 ] - [ -0.0176543700000000, 0.0054890200000000, 0.0066367400000000 ] - [ -0.0007726700000000, -0.0011031800000000, 0.0005536900000000 ] - [ -0.0007726700000000, 0.0011031800000000, 0.0005536900000000 ] - [ -0.0176543700000000, -0.0054890200000000, 0.0066367400000000 ] - [ 0.0010305600000000, 0.0000000000000000, 0.0001597900000000 ] - [ 0.0005634100000000, -0.0001413700000000, -0.0000369500000000 ] - [ 0.0001072200000000, 0.0000000000000000, -0.0001108800000000 ] - [ 0.0005634100000000, 0.0001413700000000, -0.0000369500000000 ] - [ 0.0054528500000000, 0.0004100100000000, -0.0009286600000000 ] - [ 0.0006340600000000, 0.0005067200000000, 0.0002445900000000 ] - [ 0.0006340600000000, -0.0005067200000000, 0.0002445900000000 ] - [ 0.0054528500000000, -0.0004100100000000, -0.0009286600000000 ] - [ 0.0013044000000000, 0.0000268700000000, 0.0003786000000000 ] - [ 0.0004787200000000, 0.0000553500000000, -0.0001867400000000 ] - [ 0.0004787200000000, -0.0000553500000000, -0.0001867400000000 ] - [ 0.0013044000000000, -0.0000268700000000, 0.0003786000000000 ] - [ 0.0074949000000000, 0.0000000000000000, -0.0020298800000000 ] - [ 0.0032194300000000, -0.0022571900000000, -0.0007946100000000 ] - [ 0.0003568900000000, 0.0000000000000000, -0.0001024500000000 ] - [ 0.0032194300000000, 0.0022571900000000, -0.0007946100000000 ] - [ -0.0019656300000000, 0.0017394300000000, -0.0004102900000000 ] - [ -0.0002666000000000, 0.0002058500000000, -0.0004650600000000 ] - [ -0.0002666000000000, -0.0002058500000000, -0.0004650600000000 ] - [ -0.0019656300000000, -0.0017394300000000, -0.0004102900000000 ] - [ -0.0215840100000000, 0.0000000000000000, 0.0037558400000000 ] - [ -0.0037061000000000, 0.0031734100000000, -0.0002586700000000 ] - [ -0.0004506300000000, 0.0000000000000000, 0.0005063200000000 ] - [ -0.0037061000000000, -0.0031734100000000, -0.0002586700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000958000000000, -0.0014499900000000, 0.0000453400000000 ] - [ 0.0003249400000000, 0.0005452600000000, -0.0016113700000000 ] - [ 0.0000924800000000, 0.0015954300000000, -0.0000192400000000 ] - [ -0.0001506500000000, 0.0005644800000000, 0.0015813100000000 ] - [ -0.0009870100000000, 0.0021576300000000, -0.0106482200000000 ] - [ -0.0002464100000000, 0.0024127700000000, -0.0008884100000000 ] - [ 0.0000670800000000, 0.0024234800000000, 0.0009160100000000 ] - [ 0.0008120800000000, 0.0022465300000000, 0.0106924900000000 ] - [ 0.0000901500000000, -0.0016912100000000, 0.0000215200000000 ] - [ -0.0010579900000000, 0.0000921100000000, 0.0007837800000000 ] - [ 0.0000867900000000, 0.0014902800000000, 0.0000189600000000 ] - [ 0.0012291000000000, 0.0000961400000000, -0.0007437300000000 ] - [ 0.0003857300000000, -0.0016762700000000, 0.0001515600000000 ] - [ -0.0000192200000000, 0.0016625000000000, 0.0002249500000000 ] - [ -0.0001605600000000, 0.0016656200000000, -0.0002612200000000 ] - [ -0.0005818800000000, -0.0016624600000000, -0.0001994200000000 ] - [ 0.0008745200000000, -0.1282787300000000, -0.0016998500000000 ] - [ 0.0015744400000000, 0.0122628100000000, -0.0034291200000000 ] - [ 0.0001071400000000, 0.0042611100000000, -0.0000406300000000 ] - [ -0.0013317400000000, 0.0120938100000000, 0.0032854200000000 ] - [ 0.0002671900000000, -0.0019601900000000, 0.0001051400000000 ] - [ 0.0002152200000000, 0.0023149100000000, 0.0009118700000000 ] - [ -0.0004208600000000, 0.0023156600000000, -0.0008323900000000 ] - [ -0.0004780200000000, -0.0019504100000000, -0.0000077200000000 ] - [ 0.0000962900000000, -0.0025388800000000, 0.0000234200000000 ] - [ -0.0002683900000000, 0.0005498700000000, -0.0007167900000000 ] - [ 0.0001018100000000, 0.0014007700000000, 0.0000271100000000 ] - [ 0.0004668600000000, 0.0005605200000000, 0.0007679800000000 ] - [ -0.0000584400000000, -0.0007930900000000, 0.0002645300000000 ] - [ -0.0000876700000000, 0.0007831100000000, 0.0002615300000000 ] - [ -0.0001187700000000, 0.0007879100000000, -0.0003143900000000 ] - [ -0.0001481200000000, -0.0007888000000000, -0.0003149000000000 ] - [ -0.0000265200000000, -0.0017094000000000, 0.0002053900000000 ] - [ 0.0003881400000000, 0.0002978800000000, -0.0001644400000000 ] - [ -0.0000203500000000, 0.0012148000000000, 0.0002016100000000 ] - [ -0.0004330200000000, 0.0003104800000000, 0.0005722700000000 ] - [ -0.0001616300000000, -0.0011227400000000, -0.0009705000000000 ] - [ -0.0002005600000000, 0.0009993900000000, -0.0006587200000000 ] - [ 0.0002404400000000, 0.0010052900000000, 0.0002538500000000 ] - [ 0.0002111400000000, -0.0011059400000000, 0.0005812600000000 ] - [ -0.0000125700000000, -0.0119140100000000, -0.0002088300000000 ] - [ -0.0014952400000000, 0.0109446200000000, 0.0093053500000000 ] - [ -0.0000207600000000, 0.0044483800000000, -0.0001952000000000 ] - [ 0.0014468500000000, 0.0108258800000000, -0.0096188000000000 ] - [ 0.0071323400000000, 0.0000785900000000, 0.0091431500000000 ] - [ 0.0009430300000000, 0.0024748300000000, 0.0009027700000000 ] - [ -0.0008866100000000, 0.0024734500000000, -0.0004968600000000 ] - [ -0.0070153600000000, 0.0001203800000000, -0.0087113300000000 ] - [ 0.0068083900000000, 0.0007896000000000, -0.0052948700000000 ] - [ 0.0009939100000000, 0.0023161300000000, -0.0005677100000000 ] - [ -0.0006325800000000, 0.0023262000000000, 0.0003642200000000 ] - [ -0.0064754700000000, 0.0008714200000000, 0.0050964300000000 ] - [ -0.0001738700000000, -0.0020488900000000, 0.0001030000000000 ] - [ -0.0005396200000000, 0.0002415800000000, 0.0002320900000000 ] - [ -0.0001785600000000, 0.0015656500000000, 0.0000989500000000 ] - [ 0.0001861100000000, 0.0002546700000000, -0.0000247400000000 ] - [ -0.0110973700000000, -0.0001146200000000, 0.0005008400000000 ] - [ -0.0010837000000000, 0.0022370800000000, -0.0001007700000000 ] - [ 0.0014245900000000, 0.0022367400000000, 0.0002825400000000 ] - [ 0.0113812400000000, -0.0000772200000000, -0.0003508300000000 ] - [ -0.0001762900000000, -0.0020182400000000, -0.0000894800000000 ] - [ 0.0010988300000000, 0.0003912800000000, 0.0006787400000000 ] - [ -0.0001758000000000, 0.0013950600000000, -0.0000928400000000 ] - [ -0.0014480600000000, 0.0003948600000000, -0.0008629200000000 ] - [ 0.0010822600000000, 0.0019847800000000, -0.0013597200000000 ] - [ 0.0010669400000000, -0.0019439200000000, -0.0009304000000000 ] - [ -0.0010524900000000, -0.0019409800000000, 0.0011249700000000 ] - [ -0.0010660000000000, 0.0019741400000000, 0.0015420200000000 ] - [ 0.0000542800000000, 0.0096061600000000, -0.0000657500000000 ] - [ -0.0028686800000000, -0.0017991000000000, -0.0003880000000000 ] - [ -0.0000057700000000, -0.0020310300000000, -0.0001026300000000 ] - [ 0.0028443300000000, -0.0018137600000000, 0.0001922000000000 ] - [ -0.0003878800000000, 0.0009312100000000, -0.0000159700000000 ] - [ -0.0002825600000000, -0.0009163700000000, -0.0001701500000000 ] - [ 0.0002855700000000, -0.0009208500000000, -0.0000489500000000 ] - [ 0.0004002100000000, 0.0009179300000000, -0.0002134800000000 ] - [ -0.0000660300000000, 0.0088663400000000, 0.0000879900000000 ] - [ 0.0022863000000000, -0.0017335700000000, 0.0019836000000000 ] - [ 0.0000009400000000, -0.0018373900000000, 0.0001110300000000 ] - [ -0.0022838900000000, -0.0017513400000000, -0.0017442400000000 ] - [ -0.0000068000000000, 0.0082534300000000, -0.0000181400000000 ] - [ -0.0028021700000000, -0.0021696600000000, -0.0040103900000000 ] - [ -0.0000081400000000, -0.0039907300000000, -0.0000114800000000 ] - [ 0.0027644000000000, -0.0021758400000000, 0.0039676000000000 ] - [ -0.0101486800000000, 0.0339003100000000, 0.0169932000000000 ] - [ 0.0003489700000000, -0.0089090200000000, -0.0003845200000000 ] - [ -0.0003397100000000, -0.0088558000000000, 0.0003973200000000 ] - [ 0.0093686700000000, 0.0323227700000000, -0.0153076600000000 ] - [ -0.0000047800000000, 0.0020680100000000, -0.0000032100000000 ] - [ 0.0002957300000000, -0.0001354000000000, 0.0002573300000000 ] - [ -0.0000040000000000, -0.0017815700000000, 0.0000026100000000 ] - [ -0.0003014900000000, -0.0001493300000000, -0.0002593700000000 ] - [ -0.0018862400000000, 0.0018590800000000, 0.0011239500000000 ] - [ -0.0003958900000000, -0.0017987700000000, 0.0004786400000000 ] - [ 0.0004018500000000, -0.0018127500000000, -0.0004862600000000 ] - [ 0.0019234200000000, 0.0018466100000000, -0.0011396500000000 ] - [ -0.0007476900000000, 0.0017542300000000, -0.0007474800000000 ] - [ -0.0001111000000000, -0.0017515400000000, -0.0001860100000000 ] - [ 0.0002258900000000, -0.0017536200000000, 0.0006054700000000 ] - [ 0.0008589000000000, 0.0017487600000000, 0.0011698400000000 ] - [ -0.0000447800000000, 0.0078772600000000, -0.0002074800000000 ] - [ 0.0027035600000000, -0.0022683800000000, -0.0009474800000000 ] - [ -0.0000533800000000, -0.0031810100000000, -0.0002107900000000 ] - [ -0.0027957100000000, -0.0022718000000000, 0.0005302000000000 ] - [ -0.0001165400000000, 0.0019407000000000, 0.0022486800000000 ] - [ 0.0003304300000000, -0.0019016300000000, -0.0000708500000000 ] - [ -0.0002163100000000, -0.0019121000000000, -0.0003676700000000 ] - [ 0.0002203100000000, 0.0019105300000000, -0.0027347400000000 ] - [ -0.0000478400000000, 0.0132448800000000, 0.0001383000000000 ] - [ -0.0022601800000000, -0.0037395600000000, 0.0053561600000000 ] - [ -0.0000609900000000, -0.0035487200000000, 0.0002228900000000 ] - [ 0.0021298100000000, -0.0038074500000000, -0.0048706300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0024526800000000, 0.0000000000000000, 0.0170937900000000 ] - [ -0.0008587300000000, -0.0022538900000000, 0.0016242100000000 ] - [ -0.0000018700000000, 0.0000000000000000, 0.0005094700000000 ] - [ -0.0008587300000000, 0.0022538900000000, 0.0016242100000000 ] - [ 0.0045315700000000, -0.0149442800000000, 0.0133405100000000 ] - [ 0.0002795200000000, -0.0014448400000000, -0.0003841400000000 ] - [ 0.0002795200000000, 0.0014448400000000, -0.0003841400000000 ] - [ 0.0045315700000000, 0.0149442800000000, 0.0133405100000000 ] - [ -0.0016498000000000, 0.0000000000000000, 0.0004781900000000 ] - [ -0.0007506900000000, 0.0003800400000000, 0.0002675600000000 ] - [ -0.0001669300000000, 0.0000000000000000, 0.0000731400000000 ] - [ -0.0007506900000000, -0.0003800400000000, 0.0002675600000000 ] - [ 0.0003603500000000, 0.0004044600000000, -0.0006921600000000 ] - [ -0.0002084600000000, 0.0002448700000000, -0.0003544900000000 ] - [ -0.0002084600000000, -0.0002448700000000, -0.0003544900000000 ] - [ 0.0003603500000000, -0.0004044600000000, -0.0006921600000000 ] - [ 0.0466028700000000, 0.0000000000000000, -0.1500957500000000 ] - [ 0.0024986100000000, 0.0033327400000000, -0.0074993500000000 ] - [ 0.0006802300000000, 0.0000000000000000, -0.0017847000000000 ] - [ 0.0024986100000000, -0.0033327400000000, -0.0074993500000000 ] - [ -0.0008613800000000, 0.0000621600000000, 0.0063002900000000 ] - [ -0.0002428200000000, 0.0008715000000000, 0.0022650200000000 ] - [ -0.0002428200000000, -0.0008715000000000, 0.0022650200000000 ] - [ -0.0008613800000000, -0.0000621600000000, 0.0063002900000000 ] - [ -0.0007025000000000, 0.0000000000000000, -0.0029375700000000 ] - [ -0.0009496500000000, -0.0007417100000000, -0.0017752300000000 ] - [ -0.0002920000000000, 0.0000000000000000, -0.0008936400000000 ] - [ -0.0009496500000000, 0.0007417100000000, -0.0017752300000000 ] - [ 0.0001479600000000, -0.0002884800000000, 0.0019637400000000 ] - [ 0.0001389200000000, -0.0002876000000000, 0.0011069600000000 ] - [ 0.0001389200000000, 0.0002876000000000, 0.0011069600000000 ] - [ 0.0001479600000000, 0.0002884800000000, 0.0019637400000000 ] - [ -0.0014587900000000, 0.0000000000000000, 0.0010331600000000 ] - [ -0.0005275700000000, -0.0010494200000000, 0.0008018600000000 ] - [ -0.0000810100000000, 0.0000000000000000, 0.0004068800000000 ] - [ -0.0005275700000000, 0.0010494200000000, 0.0008018600000000 ] - [ 0.0011276700000000, -0.0011931000000000, 0.0011092700000000 ] - [ 0.0000986100000000, -0.0004979200000000, -0.0000874300000000 ] - [ 0.0000986100000000, 0.0004979200000000, -0.0000874300000000 ] - [ 0.0011276700000000, 0.0011931000000000, 0.0011092700000000 ] - [ -0.0069586200000000, 0.0000000000000000, 0.0202215100000000 ] - [ -0.0010828700000000, 0.0074283000000000, 0.0065194300000000 ] - [ -0.0000608700000000, 0.0000000000000000, -0.0000629000000000 ] - [ -0.0010828700000000, -0.0074283000000000, 0.0065194300000000 ] - [ 0.0072287300000000, 0.0062987800000000, 0.0071231300000000 ] - [ 0.0006716100000000, 0.0008349800000000, -0.0001194400000000 ] - [ 0.0006716100000000, -0.0008349800000000, -0.0001194400000000 ] - [ 0.0072287300000000, -0.0062987800000000, 0.0071231300000000 ] - [ -0.0086330300000000, -0.0085882700000000, -0.0015848900000000 ] - [ -0.0001941100000000, -0.0011953900000000, -0.0012653200000000 ] - [ -0.0001941100000000, 0.0011953900000000, -0.0012653200000000 ] - [ -0.0086330300000000, 0.0085882700000000, -0.0015848900000000 ] - [ 0.0014798200000000, 0.0000000000000000, 0.0034195200000000 ] - [ 0.0006315000000000, -0.0012389500000000, 0.0023585100000000 ] - [ -0.0000196700000000, 0.0000000000000000, 0.0010847000000000 ] - [ 0.0006315000000000, 0.0012389500000000, 0.0023585100000000 ] - [ -0.0046022300000000, 0.0006677300000000, -0.0047296800000000 ] - [ -0.0003352500000000, 0.0003255600000000, -0.0010405700000000 ] - [ -0.0003352500000000, -0.0003255600000000, -0.0010405700000000 ] - [ -0.0046022300000000, -0.0006677300000000, -0.0047296800000000 ] - [ 0.0009813000000000, 0.0000000000000000, 0.0023659900000000 ] - [ 0.0006251200000000, 0.0004429000000000, 0.0015415800000000 ] - [ 0.0000370800000000, 0.0000000000000000, 0.0005566100000000 ] - [ 0.0006251200000000, -0.0004429000000000, 0.0015415800000000 ] - [ 0.0022027800000000, -0.0012618900000000, -0.0039400500000000 ] - [ 0.0008586000000000, -0.0006736800000000, -0.0014244900000000 ] - [ 0.0008586000000000, 0.0006736800000000, -0.0014244900000000 ] - [ 0.0022027800000000, 0.0012618900000000, -0.0039400500000000 ] - [ -0.0036383100000000, 0.0000000000000000, 0.0094390100000000 ] - [ -0.0012093400000000, -0.0002651100000000, 0.0031547800000000 ] - [ -0.0003546800000000, 0.0000000000000000, 0.0009602000000000 ] - [ -0.0012093400000000, 0.0002651100000000, 0.0031547800000000 ] - [ 0.0014348500000000, 0.0013551200000000, -0.0027595800000000 ] - [ 0.0000905400000000, 0.0004425600000000, -0.0012175600000000 ] - [ 0.0000905400000000, -0.0004425600000000, -0.0012175600000000 ] - [ 0.0014348500000000, -0.0013551200000000, -0.0027595800000000 ] - [ -0.0095933100000000, 0.0000000000000000, 0.0033650700000000 ] - [ -0.0014997400000000, 0.0020630800000000, 0.0026533600000000 ] - [ -0.0000795500000000, 0.0000000000000000, 0.0010160400000000 ] - [ -0.0014997400000000, -0.0020630800000000, 0.0026533600000000 ] - [ -0.0041330800000000, 0.0000000000000000, -0.0095974300000000 ] - [ -0.0016519700000000, -0.0025710700000000, -0.0044833200000000 ] - [ -0.0004524800000000, 0.0000000000000000, -0.0007780400000000 ] - [ -0.0016519700000000, 0.0025710700000000, -0.0044833200000000 ] - [ -0.0081431200000000, 0.0129128200000000, 0.0294331800000000 ] - [ -0.0001855200000000, -0.0024020800000000, 0.0020937100000000 ] - [ -0.0001855200000000, 0.0024020800000000, 0.0020937100000000 ] - [ -0.0081431200000000, -0.0129128200000000, 0.0294331800000000 ] - [ -0.0004680500000000, 0.0000000000000000, -0.0025556200000000 ] - [ -0.0003228400000000, 0.0010731200000000, -0.0016004300000000 ] - [ 0.0000078300000000, 0.0000000000000000, -0.0007483500000000 ] - [ -0.0003228400000000, -0.0010731200000000, -0.0016004300000000 ] - [ 0.0033522600000000, 0.0009376300000000, 0.0002494900000000 ] - [ 0.0004289900000000, 0.0008313100000000, 0.0005075600000000 ] - [ 0.0004289900000000, -0.0008313100000000, 0.0005075600000000 ] - [ 0.0033522600000000, -0.0009376300000000, 0.0002494900000000 ] - [ -0.0007398400000000, -0.0004337800000000, -0.0016146300000000 ] - [ -0.0000979300000000, -0.0004961500000000, -0.0005184100000000 ] - [ -0.0000979300000000, 0.0004961500000000, -0.0005184100000000 ] - [ -0.0007398400000000, 0.0004337800000000, -0.0016146300000000 ] - [ 0.0028636900000000, 0.0000000000000000, 0.0022583800000000 ] - [ 0.0015017500000000, -0.0012879800000000, 0.0012325600000000 ] - [ 0.0003658300000000, 0.0000000000000000, 0.0005613300000000 ] - [ 0.0015017500000000, 0.0012879800000000, 0.0012325600000000 ] - [ -0.0017371100000000, 0.0037002700000000, -0.0094678200000000 ] - [ -0.0000957500000000, 0.0014850500000000, -0.0022730700000000 ] - [ -0.0000957500000000, -0.0014850500000000, -0.0022730700000000 ] - [ -0.0017371100000000, -0.0037002700000000, -0.0094678200000000 ] - [ -0.0135086200000000, 0.0000000000000000, 0.0223848600000000 ] - [ 0.0008969600000000, 0.0077670300000000, 0.0036465800000000 ] - [ -0.0002050600000000, 0.0000000000000000, 0.0013037200000000 ] - [ 0.0008969600000000, -0.0077670300000000, 0.0036465800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0023097600000000, 0.0000000000000000, -0.0173439200000000 ] - [ 0.0010503800000000, 0.0022734200000000, -0.0016692000000000 ] - [ 0.0001900000000000, 0.0000000000000000, -0.0005545700000000 ] - [ 0.0010503800000000, -0.0022734200000000, -0.0016692000000000 ] - [ -0.0048162400000000, 0.0151400000000000, -0.0134021000000000 ] - [ -0.0004655800000000, 0.0014530700000000, 0.0004358200000000 ] - [ -0.0004655800000000, -0.0014530700000000, 0.0004358200000000 ] - [ -0.0048162400000000, -0.0151400000000000, -0.0134021000000000 ] - [ 0.0018300900000000, 0.0000000000000000, -0.0004482000000000 ] - [ 0.0009348700000000, -0.0003810500000000, -0.0002347600000000 ] - [ 0.0003497800000000, 0.0000000000000000, -0.0000346000000000 ] - [ 0.0009348700000000, 0.0003810500000000, -0.0002347600000000 ] - [ -0.0005476100000000, -0.0004203400000000, 0.0006369800000000 ] - [ 0.0000299800000000, -0.0002509900000000, 0.0003099700000000 ] - [ 0.0000299800000000, 0.0002509900000000, 0.0003099700000000 ] - [ -0.0005476100000000, 0.0004203400000000, 0.0006369800000000 ] - [ -0.0467882300000000, 0.0000000000000000, 0.1513393700000000 ] - [ -0.0022931600000000, -0.0033811900000000, 0.0074436800000000 ] - [ -0.0004768600000000, 0.0000000000000000, 0.0017282400000000 ] - [ -0.0022931600000000, 0.0033811900000000, 0.0074436800000000 ] - [ 0.0006610600000000, -0.0000505400000000, -0.0062674500000000 ] - [ 0.0000351700000000, -0.0008712100000000, -0.0022078200000000 ] - [ 0.0000351700000000, 0.0008712100000000, -0.0022078200000000 ] - [ 0.0006610600000000, 0.0000505400000000, -0.0062674500000000 ] - [ 0.0009171400000000, 0.0000000000000000, 0.0030302000000000 ] - [ 0.0011676800000000, 0.0007420400000000, 0.0018572900000000 ] - [ 0.0005024800000000, 0.0000000000000000, 0.0009663900000000 ] - [ 0.0011676800000000, -0.0007420400000000, 0.0018572900000000 ] - [ -0.0003579800000000, 0.0002914200000000, -0.0020390200000000 ] - [ -0.0003479500000000, 0.0002890600000000, -0.0011773500000000 ] - [ -0.0003479500000000, -0.0002890600000000, -0.0011773500000000 ] - [ -0.0003579800000000, -0.0002914200000000, -0.0020390200000000 ] - [ 0.0014294700000000, 0.0000000000000000, -0.0006320400000000 ] - [ 0.0004838400000000, 0.0010540800000000, -0.0003987100000000 ] - [ 0.0000342400000000, 0.0000000000000000, -0.0000066900000000 ] - [ 0.0004838400000000, -0.0010540800000000, -0.0003987100000000 ] - [ -0.0010824900000000, 0.0011916700000000, -0.0014983000000000 ] - [ -0.0000518600000000, 0.0004997400000000, -0.0003073600000000 ] - [ -0.0000518600000000, -0.0004997400000000, -0.0003073600000000 ] - [ -0.0010824900000000, -0.0011916700000000, -0.0014983000000000 ] - [ 0.0067716500000000, 0.0000000000000000, -0.0203448500000000 ] - [ 0.0010414800000000, -0.0074533400000000, -0.0069292100000000 ] - [ 0.0000124600000000, 0.0000000000000000, -0.0003409600000000 ] - [ 0.0010414800000000, 0.0074533400000000, -0.0069292100000000 ] - [ -0.0071476900000000, -0.0062725600000000, -0.0067447900000000 ] - [ -0.0006270300000000, -0.0008365700000000, 0.0005112900000000 ] - [ -0.0006270300000000, 0.0008365700000000, 0.0005112900000000 ] - [ -0.0071476900000000, 0.0062725600000000, -0.0067447900000000 ] - [ 0.0090415200000000, 0.0086523300000000, 0.0014915900000000 ] - [ 0.0005506500000000, 0.0012004900000000, 0.0010848400000000 ] - [ 0.0005506500000000, -0.0012004900000000, 0.0010848400000000 ] - [ 0.0090415200000000, -0.0086523300000000, 0.0014915900000000 ] - [ -0.0018554300000000, 0.0000000000000000, -0.0032454800000000 ] - [ -0.0009954300000000, 0.0012526400000000, -0.0021772900000000 ] - [ -0.0003381900000000, 0.0000000000000000, -0.0009014800000000 ] - [ -0.0009954300000000, -0.0012526400000000, -0.0021772900000000 ] - [ 0.0050346600000000, -0.0007255100000000, 0.0048830400000000 ] - [ 0.0006912200000000, -0.0003323600000000, 0.0012337900000000 ] - [ 0.0006912200000000, 0.0003323600000000, 0.0012337900000000 ] - [ 0.0050346600000000, 0.0007255100000000, 0.0048830400000000 ] - [ -0.0013304600000000, 0.0000000000000000, -0.0025721600000000 ] - [ -0.0009785700000000, -0.0004415800000000, -0.0017403900000000 ] - [ -0.0003914900000000, 0.0000000000000000, -0.0007506200000000 ] - [ -0.0009785700000000, 0.0004415800000000, -0.0017403900000000 ] - [ -0.0021872200000000, 0.0012464200000000, 0.0041613800000000 ] - [ -0.0008571100000000, 0.0006732500000000, 0.0016475600000000 ] - [ -0.0008571100000000, -0.0006732500000000, 0.0016475600000000 ] - [ -0.0021872200000000, -0.0012464200000000, 0.0041613800000000 ] - [ 0.0038129700000000, 0.0000000000000000, -0.0096273700000000 ] - [ 0.0012156000000000, 0.0002772500000000, -0.0033760300000000 ] - [ 0.0003509100000000, 0.0000000000000000, -0.0011770200000000 ] - [ 0.0012156000000000, -0.0002772500000000, -0.0033760300000000 ] - [ -0.0014492000000000, -0.0013712500000000, 0.0025617800000000 ] - [ -0.0000883600000000, -0.0004466800000000, 0.0010098100000000 ] - [ -0.0000883600000000, 0.0004466800000000, 0.0010098100000000 ] - [ -0.0014492000000000, 0.0013712500000000, 0.0025617800000000 ] - [ 0.0094450000000000, 0.0000000000000000, -0.0033534500000000 ] - [ 0.0015011300000000, -0.0020604700000000, -0.0024690400000000 ] - [ 0.0000772200000000, 0.0000000000000000, -0.0008099800000000 ] - [ 0.0015011300000000, 0.0020604700000000, -0.0024690400000000 ] - [ 0.0040966300000000, 0.0000000000000000, 0.0096361900000000 ] - [ 0.0016515100000000, 0.0025703400000000, 0.0045031500000000 ] - [ 0.0004515500000000, 0.0000000000000000, 0.0007833700000000 ] - [ 0.0016515100000000, -0.0025703400000000, 0.0045031500000000 ] - [ 0.0076762900000000, -0.0115844600000000, -0.0287426000000000 ] - [ 0.0001904200000000, 0.0024170400000000, -0.0020887500000000 ] - [ 0.0001904200000000, -0.0024170400000000, -0.0020887500000000 ] - [ 0.0076762900000000, 0.0115844600000000, -0.0287426000000000 ] - [ 0.0004662900000000, 0.0000000000000000, 0.0025626600000000 ] - [ 0.0003256700000000, -0.0010792200000000, 0.0016045500000000 ] - [ -0.0000132200000000, 0.0000000000000000, 0.0007524600000000 ] - [ 0.0003256700000000, 0.0010792200000000, 0.0016045500000000 ] - [ -0.0033708300000000, -0.0009435000000000, -0.0002690900000000 ] - [ -0.0004290100000000, -0.0008314800000000, -0.0005189100000000 ] - [ -0.0004290100000000, 0.0008314800000000, -0.0005189100000000 ] - [ -0.0033708300000000, 0.0009435000000000, -0.0002690900000000 ] - [ 0.0008534400000000, 0.0004332600000000, 0.0020738200000000 ] - [ 0.0002104700000000, 0.0004975000000000, 0.0009612200000000 ] - [ 0.0002104700000000, -0.0004975000000000, 0.0009612200000000 ] - [ 0.0008534400000000, -0.0004332600000000, 0.0020738200000000 ] - [ -0.0030086900000000, 0.0000000000000000, -0.0026726700000000 ] - [ -0.0016307600000000, 0.0013169100000000, -0.0016640900000000 ] - [ -0.0004829200000000, 0.0000000000000000, -0.0009955300000000 ] - [ -0.0016307600000000, -0.0013169100000000, -0.0016640900000000 ] - [ 0.0018738600000000, -0.0037387200000000, 0.0090745200000000 ] - [ 0.0002071600000000, -0.0015022300000000, 0.0018458300000000 ] - [ 0.0002071600000000, 0.0015022300000000, 0.0018458300000000 ] - [ 0.0018738600000000, 0.0037387200000000, 0.0090745200000000 ] - [ 0.0147885400000000, 0.0000000000000000, -0.0244119200000000 ] - [ -0.0010152400000000, -0.0077967000000000, -0.0032591100000000 ] - [ 0.0000913000000000, 0.0000000000000000, -0.0008764900000000 ] - [ -0.0010152400000000, 0.0077967000000000, -0.0032591100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0228036000000000, 0.0000000000000000, 0.0046736200000000 ] - [ 0.0018353500000000, -0.0017926900000000, -0.0003629400000000 ] - [ 0.0001767200000000, 0.0000000000000000, -0.0000056700000000 ] - [ 0.0018353500000000, 0.0017926900000000, -0.0003629400000000 ] - [ 0.0032404000000000, -0.0011176700000000, -0.0002727100000000 ] - [ 0.0007383800000000, -0.0003324000000000, -0.0001099100000000 ] - [ 0.0007383800000000, 0.0003324000000000, -0.0001099100000000 ] - [ 0.0032404000000000, 0.0011176700000000, -0.0002727100000000 ] - [ -0.0002833800000000, 0.0000000000000000, -0.0005539000000000 ] - [ -0.0000831300000000, 0.0006068500000000, -0.0005389300000000 ] - [ -0.0000266300000000, 0.0000000000000000, -0.0000429900000000 ] - [ -0.0000831300000000, -0.0006068500000000, -0.0005389300000000 ] - [ -0.0008631300000000, 0.0002707500000000, -0.0002214600000000 ] - [ -0.0005306700000000, 0.0000665600000000, -0.0000272700000000 ] - [ -0.0005306700000000, -0.0000665600000000, -0.0000272700000000 ] - [ -0.0008631300000000, -0.0002707500000000, -0.0002214600000000 ] - [ 0.0016209400000000, 0.0000000000000000, -0.0014718600000000 ] - [ 0.0010210400000000, -0.0004104200000000, -0.0005362400000000 ] - [ 0.0002849300000000, 0.0000000000000000, -0.0000899100000000 ] - [ 0.0010210400000000, 0.0004104200000000, -0.0005362400000000 ] - [ 0.0016726500000000, -0.0001821900000000, 0.0011279300000000 ] - [ 0.0001463900000000, -0.0002194900000000, 0.0001061900000000 ] - [ 0.0001463900000000, 0.0002194900000000, 0.0001061900000000 ] - [ 0.0016726500000000, 0.0001821900000000, 0.0011279300000000 ] - [ -0.0016240600000000, 0.0000000000000000, 0.0068638600000000 ] - [ 0.0003286600000000, 0.0014279900000000, 0.0010638300000000 ] - [ -0.0001881200000000, 0.0000000000000000, 0.0000656000000000 ] - [ 0.0003286600000000, -0.0014279900000000, 0.0010638300000000 ] - [ -0.0019490400000000, 0.0071075200000000, -0.0072426200000000 ] - [ -0.0006397300000000, 0.0009182100000000, -0.0006800100000000 ] - [ -0.0006397300000000, -0.0009182100000000, -0.0006800100000000 ] - [ -0.0019490400000000, -0.0071075200000000, -0.0072426200000000 ] - [ -0.1046074700000000, 0.0000000000000000, -0.0031837200000000 ] - [ -0.0034618600000000, -0.0012235700000000, -0.0004649100000000 ] - [ -0.0005146300000000, 0.0000000000000000, 0.0001333800000000 ] - [ -0.0034618600000000, 0.0012235700000000, -0.0004649100000000 ] - [ 0.0096066600000000, 0.0121967700000000, 0.0046742900000000 ] - [ -0.0001961000000000, 0.0010251500000000, 0.0001379300000000 ] - [ -0.0001961000000000, -0.0010251500000000, 0.0001379300000000 ] - [ 0.0096066600000000, -0.0121967700000000, 0.0046742900000000 ] - [ 0.0008438300000000, 0.0000000000000000, -0.0005022800000000 ] - [ 0.0005345900000000, 0.0000008700000000, -0.0003259500000000 ] - [ 0.0002380800000000, 0.0000000000000000, -0.0002631900000000 ] - [ 0.0005345900000000, -0.0000008700000000, -0.0003259500000000 ] - [ 0.0002246300000000, -0.0001972600000000, 0.0001688100000000 ] - [ 0.0001381200000000, -0.0002330500000000, 0.0002547100000000 ] - [ 0.0001381200000000, 0.0002330500000000, 0.0002547100000000 ] - [ 0.0002246300000000, 0.0001972600000000, 0.0001688100000000 ] - [ 0.0007887300000000, -0.0053345200000000, -0.0061794600000000 ] - [ -0.0002612500000000, -0.0005450700000000, -0.0001040700000000 ] - [ -0.0002612500000000, 0.0005450700000000, -0.0001040700000000 ] - [ 0.0007887300000000, 0.0053345200000000, -0.0061794600000000 ] - [ 0.0160176600000000, 0.0000000000000000, -0.0023287000000000 ] - [ 0.0018831000000000, 0.0003110700000000, -0.0000126200000000 ] - [ 0.0004232200000000, 0.0000000000000000, 0.0001515300000000 ] - [ 0.0018831000000000, -0.0003110700000000, -0.0000126200000000 ] - [ 0.0008451600000000, 0.0002366800000000, 0.0006947800000000 ] - [ 0.0004888500000000, 0.0002930800000000, 0.0003994100000000 ] - [ 0.0004888500000000, -0.0002930800000000, 0.0003994100000000 ] - [ 0.0008451600000000, -0.0002366800000000, 0.0006947800000000 ] - [ -0.0021588900000000, 0.0000000000000000, 0.0029290800000000 ] - [ -0.0016676500000000, -0.0009411800000000, 0.0015522500000000 ] - [ -0.0005356400000000, 0.0000000000000000, -0.0000895400000000 ] - [ -0.0016676500000000, 0.0009411800000000, 0.0015522500000000 ] - [ -0.0013464000000000, -0.0006401100000000, 0.0013323200000000 ] - [ -0.0003876200000000, -0.0002154100000000, 0.0002358600000000 ] - [ -0.0003876200000000, 0.0002154100000000, 0.0002358600000000 ] - [ -0.0013464000000000, 0.0006401100000000, 0.0013323200000000 ] - [ 0.0013015900000000, 0.0000000000000000, 0.0011891800000000 ] - [ 0.0007603900000000, 0.0006814200000000, 0.0005318700000000 ] - [ 0.0002664800000000, 0.0000000000000000, -0.0000324500000000 ] - [ 0.0007603900000000, -0.0006814200000000, 0.0005318700000000 ] - [ 0.0072654800000000, 0.0014453500000000, -0.0015340700000000 ] - [ 0.0005582300000000, 0.0008594000000000, -0.0001922900000000 ] - [ 0.0005582300000000, -0.0008594000000000, -0.0001922900000000 ] - [ 0.0072654800000000, -0.0014453500000000, -0.0015340700000000 ] - [ -0.0033519500000000, 0.0000000000000000, -0.0023711100000000 ] - [ -0.0017013400000000, -0.0012868600000000, -0.0012293000000000 ] - [ -0.0005000000000000, 0.0000000000000000, -0.0000233000000000 ] - [ -0.0017013400000000, 0.0012868600000000, -0.0012293000000000 ] - [ -0.0009829400000000, 0.0000000000000000, -0.0011143600000000 ] - [ -0.0004183000000000, 0.0006874300000000, -0.0004884000000000 ] - [ 0.0000224800000000, 0.0000000000000000, -0.0000073900000000 ] - [ -0.0004183000000000, -0.0006874300000000, -0.0004884000000000 ] - [ -0.0012656200000000, 0.0002440800000000, 0.0004109000000000 ] - [ -0.0005590600000000, 0.0002163500000000, 0.0000920500000000 ] - [ -0.0005590600000000, -0.0002163500000000, 0.0000920500000000 ] - [ -0.0012656200000000, -0.0002440800000000, 0.0004109000000000 ] - [ 0.0232210600000000, 0.0000000000000000, -0.0031083600000000 ] - [ 0.0011315200000000, -0.0054591200000000, 0.0011251000000000 ] - [ -0.0000097900000000, 0.0000000000000000, 0.0001594900000000 ] - [ 0.0011315200000000, 0.0054591200000000, 0.0011251000000000 ] - [ 0.0177814700000000, 0.0020650900000000, 0.0022642800000000 ] - [ 0.0012266900000000, -0.0000687800000000, 0.0002906200000000 ] - [ 0.0012266900000000, 0.0000687800000000, 0.0002906200000000 ] - [ 0.0177814700000000, -0.0020650900000000, 0.0022642800000000 ] - [ 0.0031803800000000, 0.0001526200000000, 0.0022904900000000 ] - [ 0.0009780400000000, 0.0000868800000000, 0.0004288500000000 ] - [ 0.0009780400000000, -0.0000868800000000, 0.0004288500000000 ] - [ 0.0031803800000000, -0.0001526200000000, 0.0022904900000000 ] - [ -0.0003435700000000, 0.0000000000000000, -0.0014041400000000 ] - [ -0.0000004300000000, -0.0003475000000000, -0.0006205400000000 ] - [ 0.0000705100000000, 0.0000000000000000, -0.0003262900000000 ] - [ -0.0000004300000000, 0.0003475000000000, -0.0006205400000000 ] - [ -0.0076920400000000, 0.0016905400000000, -0.0022326500000000 ] - [ -0.0011968900000000, 0.0003978700000000, -0.0005752900000000 ] - [ -0.0011968900000000, -0.0003978700000000, -0.0005752900000000 ] - [ -0.0076920400000000, -0.0016905400000000, -0.0022326500000000 ] - [ -0.0126657300000000, 0.0000000000000000, 0.0092773900000000 ] - [ -0.0018206900000000, 0.0023146000000000, 0.0003871600000000 ] - [ -0.0001662300000000, 0.0000000000000000, 0.0002401000000000 ] - [ -0.0018206900000000, -0.0023146000000000, 0.0003871600000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0229029000000000, 0.0000000000000000, -0.0048021100000000 ] - [ -0.0016279200000000, 0.0018076000000000, 0.0003245400000000 ] - [ 0.0000212300000000, 0.0000000000000000, -0.0000366700000000 ] - [ -0.0016279200000000, -0.0018076000000000, 0.0003245400000000 ] - [ -0.0034237500000000, 0.0011276200000000, 0.0003351400000000 ] - [ -0.0009276500000000, 0.0003351100000000, 0.0001581100000000 ] - [ -0.0009276500000000, -0.0003351100000000, 0.0001581100000000 ] - [ -0.0034237500000000, -0.0011276200000000, 0.0003351400000000 ] - [ 0.0004751000000000, 0.0000000000000000, 0.0005819200000000 ] - [ 0.0002720500000000, -0.0006035800000000, 0.0005712800000000 ] - [ 0.0002109900000000, 0.0000000000000000, 0.0000790000000000 ] - [ 0.0002720500000000, 0.0006035800000000, 0.0005712800000000 ] - [ 0.0006755900000000, -0.0002712600000000, 0.0001631300000000 ] - [ 0.0003430400000000, -0.0000690500000000, -0.0000246000000000 ] - [ 0.0003430400000000, 0.0000690500000000, -0.0000246000000000 ] - [ 0.0006755900000000, 0.0002712600000000, 0.0001631300000000 ] - [ -0.0014113600000000, 0.0000000000000000, 0.0014166400000000 ] - [ -0.0008113500000000, 0.0004122100000000, 0.0004753300000000 ] - [ -0.0000769100000000, 0.0000000000000000, 0.0000266700000000 ] - [ -0.0008113500000000, -0.0004122100000000, 0.0004753300000000 ] - [ -0.0018649700000000, 0.0001905900000000, -0.0010827500000000 ] - [ -0.0003523300000000, 0.0002225800000000, -0.0000443900000000 ] - [ -0.0003523300000000, -0.0002225800000000, -0.0000443900000000 ] - [ -0.0018649700000000, -0.0001905900000000, -0.0010827500000000 ] - [ 0.0017614400000000, 0.0000000000000000, -0.0068653000000000 ] - [ -0.0001506700000000, -0.0015137000000000, -0.0010608100000000 ] - [ 0.0003921600000000, 0.0000000000000000, -0.0000084900000000 ] - [ -0.0001506700000000, 0.0015137000000000, -0.0010608100000000 ] - [ 0.0016743600000000, -0.0070401100000000, 0.0071346000000000 ] - [ 0.0004273400000000, -0.0009115400000000, 0.0006188400000000 ] - [ 0.0004273400000000, 0.0009115400000000, 0.0006188400000000 ] - [ 0.0016743600000000, 0.0070401100000000, 0.0071346000000000 ] - [ 0.1027066700000000, 0.0000000000000000, 0.0050545900000000 ] - [ 0.0034084600000000, 0.0011556200000000, 0.0008861900000000 ] - [ 0.0004656400000000, 0.0000000000000000, 0.0002721600000000 ] - [ 0.0034084600000000, -0.0011556200000000, 0.0008861900000000 ] - [ -0.0094588100000000, -0.0120057600000000, -0.0049777400000000 ] - [ 0.0002327600000000, -0.0010192000000000, -0.0005258000000000 ] - [ 0.0002327600000000, 0.0010192000000000, -0.0005258000000000 ] - [ -0.0094588100000000, 0.0120057600000000, -0.0049777400000000 ] - [ -0.0008907700000000, 0.0000000000000000, 0.0001004300000000 ] - [ -0.0005834600000000, 0.0000015600000000, -0.0000744700000000 ] - [ -0.0002878500000000, 0.0000000000000000, -0.0001346300000000 ] - [ -0.0005834600000000, -0.0000015600000000, -0.0000744700000000 ] - [ -0.0001731800000000, 0.0001973600000000, 0.0002234300000000 ] - [ -0.0000876800000000, 0.0002346900000000, 0.0001365400000000 ] - [ -0.0000876800000000, -0.0002346900000000, 0.0001365400000000 ] - [ -0.0001731800000000, -0.0001973600000000, 0.0002234300000000 ] - [ -0.0003926700000000, 0.0053584600000000, 0.0060179500000000 ] - [ 0.0006294000000000, 0.0005436400000000, -0.0000883900000000 ] - [ 0.0006294000000000, -0.0005436400000000, -0.0000883900000000 ] - [ -0.0003926700000000, -0.0053584600000000, 0.0060179500000000 ] - [ -0.0161947600000000, 0.0000000000000000, 0.0024718200000000 ] - [ -0.0022482800000000, -0.0002925200000000, 0.0001988400000000 ] - [ -0.0007847500000000, 0.0000000000000000, 0.0000403400000000 ] - [ -0.0022482800000000, 0.0002925200000000, 0.0001988400000000 ] - [ -0.0004993600000000, -0.0002372200000000, -0.0005059300000000 ] - [ -0.0001391700000000, -0.0002941100000000, -0.0002115200000000 ] - [ -0.0001391700000000, 0.0002941100000000, -0.0002115200000000 ] - [ -0.0004993600000000, 0.0002372200000000, -0.0005059300000000 ] - [ 0.0018055200000000, 0.0000000000000000, -0.0031051900000000 ] - [ 0.0013125400000000, 0.0009486600000000, -0.0017533600000000 ] - [ 0.0001795500000000, 0.0000000000000000, -0.0001025300000000 ] - [ 0.0013125400000000, -0.0009486600000000, -0.0017533600000000 ] - [ 0.0013508800000000, 0.0006278200000000, -0.0010989700000000 ] - [ 0.0003927800000000, 0.0002118700000000, -0.0000203800000000 ] - [ 0.0003927800000000, -0.0002118700000000, -0.0000203800000000 ] - [ 0.0013508800000000, -0.0006278200000000, -0.0010989700000000 ] - [ -0.0013196900000000, 0.0000000000000000, -0.0013891100000000 ] - [ -0.0007744300000000, -0.0006806000000000, -0.0007343500000000 ] - [ -0.0002756000000000, 0.0000000000000000, -0.0001751700000000 ] - [ -0.0007744300000000, 0.0006806000000000, -0.0007343500000000 ] - [ -0.0074014600000000, -0.0012512900000000, 0.0011279200000000 ] - [ -0.0005626800000000, -0.0008594000000000, -0.0000286600000000 ] - [ -0.0005626800000000, 0.0008594000000000, -0.0000286600000000 ] - [ -0.0074014600000000, 0.0012512900000000, 0.0011279200000000 ] - [ 0.0033587900000000, 0.0000000000000000, 0.0025539400000000 ] - [ 0.0017059300000000, 0.0012754200000000, 0.0014247100000000 ] - [ 0.0005016500000000, 0.0000000000000000, 0.0002322800000000 ] - [ 0.0017059300000000, -0.0012754200000000, 0.0014247100000000 ] - [ 0.0009646800000000, 0.0000000000000000, 0.0011193800000000 ] - [ 0.0004138500000000, -0.0006949900000000, 0.0004888100000000 ] - [ -0.0000266200000000, 0.0000000000000000, 0.0000039500000000 ] - [ 0.0004138500000000, 0.0006949900000000, 0.0004888100000000 ] - [ 0.0012740200000000, -0.0002453400000000, -0.0003975300000000 ] - [ 0.0005667200000000, -0.0002206900000000, -0.0000827100000000 ] - [ 0.0005667200000000, 0.0002206900000000, -0.0000827100000000 ] - [ 0.0012740200000000, 0.0002453400000000, -0.0003975300000000 ] - [ -0.0211254300000000, 0.0000000000000000, 0.0019900400000000 ] - [ -0.0010930600000000, 0.0054261600000000, -0.0011234700000000 ] - [ 0.0000133500000000, 0.0000000000000000, -0.0001601400000000 ] - [ -0.0010930600000000, -0.0054261600000000, -0.0011234700000000 ] - [ -0.0177688800000000, -0.0018847300000000, -0.0021826900000000 ] - [ -0.0012237900000000, 0.0000986300000000, -0.0003070700000000 ] - [ -0.0012237900000000, -0.0000986300000000, -0.0003070700000000 ] - [ -0.0177688800000000, 0.0018847300000000, -0.0021826900000000 ] - [ -0.0030632300000000, -0.0001471000000000, -0.0018331200000000 ] - [ -0.0008669000000000, -0.0000889100000000, 0.0000102900000000 ] - [ -0.0008669000000000, 0.0000889100000000, 0.0000102900000000 ] - [ -0.0030632300000000, 0.0001471000000000, -0.0018331200000000 ] - [ 0.0002456200000000, 0.0000000000000000, 0.0010099800000000 ] - [ -0.0000979800000000, 0.0003466200000000, 0.0002199400000000 ] - [ -0.0001767600000000, 0.0000000000000000, -0.0000923200000000 ] - [ -0.0000979800000000, -0.0003466200000000, 0.0002199400000000 ] - [ 0.0077889200000000, -0.0017530200000000, 0.0017980100000000 ] - [ 0.0013013200000000, -0.0004107500000000, 0.0001381600000000 ] - [ 0.0013013200000000, 0.0004107500000000, 0.0001381600000000 ] - [ 0.0077889200000000, 0.0017530200000000, 0.0017980100000000 ] - [ 0.0125901400000000, 0.0000000000000000, -0.0089307500000000 ] - [ 0.0016907900000000, -0.0023203100000000, 0.0000361400000000 ] - [ 0.0000466800000000, 0.0000000000000000, 0.0001909600000000 ] - [ 0.0016907900000000, 0.0023203100000000, 0.0000361400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001414600000000, -0.0060489400000000, -0.0000092900000000 ] - [ -0.0025905700000000, 0.0013602600000000, 0.0002306900000000 ] - [ 0.0000886800000000, 0.0018626500000000, -0.0000205400000000 ] - [ 0.0027557500000000, 0.0013716500000000, -0.0002706600000000 ] - [ 0.0007921800000000, -0.0016418800000000, 0.0002405600000000 ] - [ -0.0000470400000000, 0.0016044300000000, 0.0001175100000000 ] - [ -0.0001355300000000, 0.0016083900000000, -0.0000810700000000 ] - [ -0.0009762500000000, -0.0016305000000000, -0.0002130100000000 ] - [ 0.0000938600000000, -0.0022171100000000, 0.0000247100000000 ] - [ 0.0001337200000000, 0.0004468900000000, -0.0000213000000000 ] - [ 0.0000908800000000, 0.0015995300000000, 0.0000196300000000 ] - [ 0.0000501200000000, 0.0004577000000000, 0.0000721000000000 ] - [ 0.0000776100000000, -0.0015077300000000, 0.0000669600000000 ] - [ -0.0000451300000000, 0.0015860900000000, 0.0005525100000000 ] - [ -0.0001367000000000, 0.0015864100000000, -0.0005833900000000 ] - [ -0.0002601000000000, -0.0014995900000000, -0.0000941000000000 ] - [ 0.0001043500000000, -0.0017097100000000, -0.0000358600000000 ] - [ -0.0006481100000000, 0.0003023100000000, 0.0010208400000000 ] - [ 0.0001026600000000, 0.0012148100000000, -0.0000297900000000 ] - [ 0.0008539400000000, 0.0003064500000000, -0.0010833500000000 ] - [ -0.0011894700000000, -0.0011205900000000, -0.0011570100000000 ] - [ -0.0001733700000000, 0.0010008300000000, -0.0004666500000000 ] - [ -0.0000382000000000, 0.0010038000000000, 0.0005304900000000 ] - [ 0.0009653700000000, -0.0011075200000000, 0.0012271900000000 ] - [ 0.0000991500000000, -0.0119139600000000, -0.0000021800000000 ] - [ 0.0037829300000000, 0.0109265300000000, 0.0074970000000000 ] - [ 0.0001078800000000, 0.0044482600000000, 0.0000382000000000 ] - [ -0.0035422900000000, 0.0108442900000000, -0.0073832800000000 ] - [ 0.0047941000000000, 0.0000648500000000, -0.0063173800000000 ] - [ 0.0001886400000000, 0.0024705200000000, -0.0008697200000000 ] - [ -0.0003902100000000, 0.0024773700000000, 0.0008016700000000 ] - [ -0.0049820700000000, 0.0001345400000000, 0.0062541700000000 ] - [ -0.0000594400000000, -0.0933032900000000, -0.0004041700000000 ] - [ 0.0011725700000000, 0.0128126100000000, -0.0005611400000000 ] - [ -0.0000212800000000, 0.0043841100000000, 0.0001965800000000 ] - [ -0.0012058000000000, 0.0126467500000000, 0.0009372100000000 ] - [ 0.0121659900000000, 0.0023532800000000, 0.0008338500000000 ] - [ 0.0010511400000000, 0.0027315500000000, -0.0003640400000000 ] - [ -0.0009938800000000, 0.0027367900000000, -0.0000426900000000 ] - [ -0.0120352800000000, 0.0024141300000000, -0.0012510500000000 ] - [ -0.0000234300000000, -0.0012492800000000, -0.0001957200000000 ] - [ -0.0000230500000000, 0.0000839000000000, -0.0004697200000000 ] - [ -0.0000226900000000, 0.0010645100000000, -0.0001991000000000 ] - [ -0.0000232600000000, 0.0000894700000000, 0.0000733200000000 ] - [ -0.0001750300000000, -0.0009621100000000, 0.0004967300000000 ] - [ -0.0002123400000000, 0.0009698900000000, 0.0003539000000000 ] - [ 0.0002561400000000, 0.0009724300000000, 0.0000481500000000 ] - [ 0.0002194100000000, -0.0009574000000000, -0.0000919100000000 ] - [ -0.0062838700000000, 0.0002493300000000, 0.0058023200000000 ] - [ -0.0008880700000000, 0.0020949500000000, 0.0004209700000000 ] - [ 0.0012336300000000, 0.0020952300000000, -0.0006079400000000 ] - [ 0.0065974400000000, 0.0002801300000000, -0.0059801900000000 ] - [ -0.0002428900000000, -0.0017386000000000, 0.0001081200000000 ] - [ 0.0013064300000000, 0.0004808000000000, -0.0005808600000000 ] - [ -0.0001766800000000, 0.0017023000000000, 0.0000937400000000 ] - [ -0.0016595400000000, 0.0004978000000000, 0.0007721900000000 ] - [ 0.0005550900000000, -0.0014229100000000, 0.0005987500000000 ] - [ 0.0006755700000000, 0.0015123700000000, 0.0007070600000000 ] - [ -0.0003146100000000, 0.0015133700000000, -0.0005114700000000 ] - [ -0.0001947500000000, -0.0014159900000000, -0.0004094100000000 ] - [ -0.0001719200000000, -0.0038792200000000, -0.0000825000000000 ] - [ 0.0000615200000000, 0.0014384700000000, -0.0025426800000000 ] - [ -0.0001773800000000, 0.0017577900000000, -0.0000981000000000 ] - [ -0.0004106800000000, 0.0014430700000000, 0.0023401800000000 ] - [ -0.0006980000000000, 0.0009436300000000, 0.0008509200000000 ] - [ -0.0002308400000000, -0.0009136400000000, 0.0003886300000000 ] - [ 0.0002328700000000, -0.0009182100000000, -0.0001811600000000 ] - [ 0.0007049500000000, 0.0009332100000000, -0.0006583000000000 ] - [ -0.0000014500000000, 0.0027740400000000, -0.0001059800000000 ] - [ 0.0007630600000000, -0.0005926600000000, -0.0016703000000000 ] - [ 0.0000008000000000, -0.0015492200000000, -0.0001065200000000 ] - [ -0.0007578200000000, -0.0005956800000000, 0.0014542600000000 ] - [ 0.0016900100000000, 0.0094650800000000, 0.0008980400000000 ] - [ 0.0010501400000000, -0.0030441100000000, 0.0010946800000000 ] - [ -0.0010366700000000, -0.0030366300000000, -0.0012886400000000 ] - [ -0.0019458700000000, 0.0090970900000000, -0.0014205300000000 ] - [ 0.0000019600000000, 0.0037554700000000, 0.0001105000000000 ] - [ -0.0017975300000000, -0.0009163800000000, -0.0009065700000000 ] - [ -0.0000030900000000, -0.0018680900000000, 0.0001049700000000 ] - [ 0.0017890300000000, -0.0009231800000000, 0.0011219700000000 ] - [ -0.0000155500000000, 0.0028286800000000, -0.0000053000000000 ] - [ 0.0008141500000000, -0.0004273900000000, 0.0008466700000000 ] - [ -0.0000106700000000, -0.0019549600000000, -0.0000031500000000 ] - [ -0.0008333100000000, -0.0004311700000000, -0.0008503800000000 ] - [ 0.0001047100000000, 0.0014146500000000, -0.0004085700000000 ] - [ -0.0001078000000000, -0.0014055300000000, -0.0003455600000000 ] - [ 0.0001336200000000, -0.0014134400000000, 0.0003404000000000 ] - [ -0.0000773100000000, 0.0014013300000000, 0.0004116800000000 ] - [ 0.0000225400000000, 0.0213365600000000, -0.0000003500000000 ] - [ -0.0041304400000000, -0.0043392400000000, 0.0031214200000000 ] - [ -0.0000191300000000, -0.0042475600000000, 0.0000040300000000 ] - [ 0.0040695000000000, -0.0043831000000000, -0.0030904100000000 ] - [ -0.0016193800000000, 0.0120708100000000, -0.0047193800000000 ] - [ 0.0000364400000000, -0.0085713900000000, -0.0009975600000000 ] - [ -0.0000186200000000, -0.0085337900000000, 0.0009777300000000 ] - [ 0.0018531900000000, 0.0112241100000000, 0.0055958000000000 ] - [ 0.0005306900000000, 0.0021721800000000, 0.0032040800000000 ] - [ -0.0001303800000000, -0.0021395000000000, 0.0007508200000000 ] - [ 0.0002567700000000, -0.0021465600000000, -0.0003230300000000 ] - [ -0.0004131000000000, 0.0021500700000000, -0.0028025800000000 ] - [ -0.0000669000000000, 0.0025079800000000, -0.0002170700000000 ] - [ -0.0014219500000000, 0.0001353000000000, -0.0037555100000000 ] - [ -0.0000658800000000, -0.0026331000000000, -0.0002146400000000 ] - [ 0.0012825600000000, 0.0001239400000000, 0.0033025000000000 ] - [ 0.0001604200000000, 0.0025572600000000, 0.0003201400000000 ] - [ 0.0002492000000000, -0.0025345900000000, 0.0002391900000000 ] - [ -0.0001166000000000, -0.0025385600000000, -0.0006587100000000 ] - [ -0.0000158900000000, 0.0024983500000000, -0.0007415000000000 ] - [ -0.0000863400000000, 0.0085212200000000, 0.0002425800000000 ] - [ 0.0027938900000000, -0.0021880700000000, -0.0004090300000000 ] - [ -0.0000616400000000, -0.0031475200000000, 0.0002172000000000 ] - [ -0.0029056400000000, -0.0021949500000000, 0.0008364700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0056648300000000, 0.0000000000000000, -0.0047518700000000 ] - [ 0.0012824500000000, -0.0019483000000000, -0.0024419100000000 ] - [ -0.0001057100000000, 0.0000000000000000, -0.0006050200000000 ] - [ 0.0012824500000000, 0.0019483000000000, -0.0024419100000000 ] - [ -0.0003535100000000, 0.0000301000000000, -0.0019605800000000 ] - [ -0.0002251400000000, 0.0002035600000000, -0.0008168500000000 ] - [ -0.0002251400000000, -0.0002035600000000, -0.0008168500000000 ] - [ -0.0003535100000000, -0.0000301000000000, -0.0019605800000000 ] - [ -0.0006443600000000, 0.0000000000000000, 0.0041044300000000 ] - [ -0.0002994300000000, -0.0012575500000000, 0.0025950400000000 ] - [ -0.0000448300000000, 0.0000000000000000, 0.0007566800000000 ] - [ -0.0002994300000000, 0.0012575500000000, 0.0025950400000000 ] - [ -0.0004720600000000, 0.0005876700000000, 0.0036375200000000 ] - [ -0.0002050900000000, 0.0005011000000000, 0.0015141300000000 ] - [ -0.0002050900000000, -0.0005011000000000, 0.0015141300000000 ] - [ -0.0004720600000000, -0.0005876700000000, 0.0036375200000000 ] - [ -0.0006111300000000, 0.0000000000000000, 0.0007945800000000 ] - [ -0.0004868200000000, 0.0003690100000000, 0.0005653400000000 ] - [ 0.0000599200000000, 0.0000000000000000, 0.0001726600000000 ] - [ -0.0004868200000000, -0.0003690100000000, 0.0005653400000000 ] - [ 0.0008065500000000, -0.0007767900000000, 0.0013409500000000 ] - [ 0.0000138600000000, -0.0004563300000000, 0.0001451100000000 ] - [ 0.0000138600000000, 0.0004563300000000, 0.0001451100000000 ] - [ 0.0008065500000000, 0.0007767900000000, 0.0013409500000000 ] - [ 0.0093646400000000, 0.0000000000000000, 0.0204803100000000 ] - [ 0.0036228400000000, 0.0094834400000000, 0.0067783100000000 ] - [ 0.0002609700000000, 0.0000000000000000, 0.0001695300000000 ] - [ 0.0036228400000000, -0.0094834400000000, 0.0067783100000000 ] - [ -0.0061014100000000, -0.0088972600000000, 0.0068908900000000 ] - [ -0.0000540000000000, -0.0007007400000000, -0.0003439500000000 ] - [ -0.0000540000000000, 0.0007007400000000, -0.0003439500000000 ] - [ -0.0061014100000000, 0.0088972600000000, 0.0068908900000000 ] - [ -0.0044885200000000, 0.0000000000000000, -0.1001746900000000 ] - [ -0.0006997500000000, 0.0007315600000000, -0.0054861400000000 ] - [ -0.0000929300000000, 0.0000000000000000, -0.0010247800000000 ] - [ -0.0006997500000000, -0.0007315600000000, -0.0054861400000000 ] - [ 0.0048144800000000, 0.0010056800000000, -0.0071189900000000 ] - [ 0.0003557100000000, -0.0001635600000000, -0.0016046300000000 ] - [ 0.0003557100000000, 0.0001635600000000, -0.0016046300000000 ] - [ 0.0048144800000000, -0.0010056800000000, -0.0071189900000000 ] - [ 0.0002767000000000, 0.0000000000000000, 0.0016426700000000 ] - [ 0.0001020800000000, -0.0002711800000000, 0.0009253800000000 ] - [ 0.0000400800000000, 0.0000000000000000, 0.0003826200000000 ] - [ 0.0001020800000000, 0.0002711800000000, 0.0009253800000000 ] - [ 0.0000487400000000, -0.0002929500000000, 0.0022608600000000 ] - [ -0.0000356900000000, -0.0001522100000000, 0.0011720800000000 ] - [ -0.0000356900000000, 0.0001522100000000, 0.0011720800000000 ] - [ 0.0000487400000000, 0.0002929500000000, 0.0022608600000000 ] - [ -0.0069436100000000, 0.0052682200000000, 0.0040154100000000 ] - [ -0.0003919000000000, 0.0006847700000000, -0.0003869400000000 ] - [ -0.0003919000000000, -0.0006847700000000, -0.0003869400000000 ] - [ -0.0069436100000000, -0.0052682200000000, 0.0040154100000000 ] - [ -0.0082555900000000, 0.0000000000000000, 0.0018372900000000 ] - [ -0.0002872200000000, -0.0010930600000000, -0.0005498500000000 ] - [ 0.0000834700000000, 0.0000000000000000, -0.0001014100000000 ] - [ -0.0002872200000000, 0.0010930600000000, -0.0005498500000000 ] - [ 0.0015224800000000, 0.0005883500000000, 0.0011814500000000 ] - [ 0.0008453700000000, 0.0004850100000000, 0.0006814100000000 ] - [ 0.0008453700000000, -0.0004850100000000, 0.0006814100000000 ] - [ 0.0015224800000000, -0.0005883500000000, 0.0011814500000000 ] - [ 0.0006357700000000, 0.0000000000000000, 0.0068293400000000 ] - [ -0.0002510600000000, -0.0022950900000000, 0.0021394200000000 ] - [ -0.0001054300000000, 0.0000000000000000, 0.0000225900000000 ] - [ -0.0002510600000000, 0.0022950900000000, 0.0021394200000000 ] - [ 0.0008757400000000, 0.0006452100000000, -0.0018001300000000 ] - [ 0.0001025700000000, 0.0004210000000000, -0.0002541800000000 ] - [ 0.0001025700000000, -0.0004210000000000, -0.0002541800000000 ] - [ 0.0008757400000000, -0.0006452100000000, -0.0018001300000000 ] - [ 0.0017175800000000, 0.0000000000000000, -0.0041506600000000 ] - [ 0.0007554800000000, -0.0008369500000000, -0.0021256700000000 ] - [ 0.0003694900000000, 0.0000000000000000, -0.0006432100000000 ] - [ 0.0007554800000000, 0.0008369500000000, -0.0021256700000000 ] - [ -0.0015886500000000, 0.0018648300000000, 0.0075290800000000 ] - [ 0.0003640000000000, 0.0010598500000000, 0.0006698800000000 ] - [ 0.0003640000000000, -0.0010598500000000, 0.0006698800000000 ] - [ -0.0015886500000000, -0.0018648300000000, 0.0075290800000000 ] - [ -0.0026315900000000, 0.0000000000000000, 0.0011641400000000 ] - [ -0.0011409600000000, -0.0003695800000000, 0.0006542700000000 ] - [ -0.0002642000000000, 0.0000000000000000, 0.0004339000000000 ] - [ -0.0011409600000000, 0.0003695800000000, 0.0006542700000000 ] - [ -0.0021375700000000, 0.0000000000000000, -0.0032533500000000 ] - [ -0.0007971900000000, 0.0011998100000000, -0.0018063000000000 ] - [ -0.0001279800000000, 0.0000000000000000, -0.0006641900000000 ] - [ -0.0007971900000000, -0.0011998100000000, -0.0018063000000000 ] - [ -0.0004517400000000, 0.0000356400000000, -0.0019428800000000 ] - [ -0.0003137100000000, -0.0001044400000000, -0.0009651400000000 ] - [ -0.0003137100000000, 0.0001044400000000, -0.0009651400000000 ] - [ -0.0004517400000000, -0.0000356400000000, -0.0019428800000000 ] - [ 0.0017896400000000, 0.0000000000000000, 0.0175164400000000 ] - [ 0.0007027800000000, 0.0035027700000000, 0.0048334100000000 ] - [ -0.0003294000000000, 0.0000000000000000, 0.0010940800000000 ] - [ 0.0007027800000000, -0.0035027700000000, 0.0048334100000000 ] - [ -0.0008580700000000, -0.0066191100000000, 0.0161898200000000 ] - [ 0.0004432600000000, -0.0022840800000000, 0.0025804600000000 ] - [ 0.0004432600000000, 0.0022840800000000, 0.0025804600000000 ] - [ -0.0008580700000000, 0.0066191100000000, 0.0161898200000000 ] - [ 0.0006341800000000, 0.0018551000000000, -0.0071959300000000 ] - [ 0.0004933300000000, 0.0012516100000000, -0.0010545400000000 ] - [ 0.0004933300000000, -0.0012516100000000, -0.0010545400000000 ] - [ 0.0006341800000000, -0.0018551000000000, -0.0071959300000000 ] - [ -0.0018374100000000, 0.0000000000000000, -0.0085304200000000 ] - [ -0.0011126100000000, -0.0004188900000000, -0.0048250900000000 ] - [ -0.0002437400000000, 0.0000000000000000, -0.0013806000000000 ] - [ -0.0011126100000000, 0.0004188900000000, -0.0048250900000000 ] - [ -0.0005401100000000, 0.0028452800000000, 0.0022442400000000 ] - [ -0.0001655600000000, 0.0010035300000000, 0.0004965900000000 ] - [ -0.0001655600000000, -0.0010035300000000, 0.0004965900000000 ] - [ -0.0005401100000000, -0.0028452800000000, 0.0022442400000000 ] - [ 0.0086224500000000, 0.0000000000000000, 0.0038122800000000 ] - [ 0.0022686600000000, -0.0022641000000000, 0.0031975900000000 ] - [ 0.0004763800000000, 0.0000000000000000, 0.0009487500000000 ] - [ 0.0022686600000000, 0.0022641000000000, 0.0031975900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0054043100000000, 0.0000000000000000, 0.0047526500000000 ] - [ -0.0011060100000000, 0.0019461500000000, 0.0024064200000000 ] - [ 0.0002951800000000, 0.0000000000000000, 0.0005584700000000 ] - [ -0.0011060100000000, -0.0019461500000000, 0.0024064200000000 ] - [ 0.0001547800000000, -0.0000344400000000, 0.0019988500000000 ] - [ 0.0000353900000000, -0.0002046000000000, 0.0008617100000000 ] - [ 0.0000353900000000, 0.0002046000000000, 0.0008617100000000 ] - [ 0.0001547800000000, 0.0000344400000000, 0.0019988500000000 ] - [ 0.0008382800000000, 0.0000000000000000, -0.0040367300000000 ] - [ 0.0004903100000000, 0.0012631200000000, -0.0025468100000000 ] - [ 0.0002310600000000, 0.0000000000000000, -0.0007113500000000 ] - [ 0.0004903100000000, -0.0012631200000000, -0.0025468100000000 ] - [ 0.0002811200000000, -0.0005775800000000, -0.0036771600000000 ] - [ 0.0000180500000000, -0.0004968800000000, -0.0015566900000000 ] - [ 0.0000180500000000, 0.0004968800000000, -0.0015566900000000 ] - [ 0.0002811200000000, 0.0005775800000000, -0.0036771600000000 ] - [ 0.0008196700000000, 0.0000000000000000, -0.0008671400000000 ] - [ 0.0006926000000000, -0.0003675700000000, -0.0006322300000000 ] - [ 0.0001472100000000, 0.0000000000000000, -0.0002375500000000 ] - [ 0.0006926000000000, 0.0003675700000000, -0.0006322300000000 ] - [ -0.0010230300000000, 0.0007751900000000, -0.0012689100000000 ] - [ -0.0002235800000000, 0.0004568500000000, -0.0000770800000000 ] - [ -0.0002235800000000, -0.0004568500000000, -0.0000770800000000 ] - [ -0.0010230300000000, -0.0007751900000000, -0.0012689100000000 ] - [ -0.0089860400000000, 0.0000000000000000, -0.0200879000000000 ] - [ -0.0033979200000000, -0.0094405300000000, -0.0066728500000000 ] - [ -0.0000542000000000, 0.0000000000000000, -0.0001108900000000 ] - [ -0.0033979200000000, 0.0094405300000000, -0.0066728500000000 ] - [ 0.0059569500000000, 0.0089569700000000, -0.0069734000000000 ] - [ -0.0001498600000000, 0.0006983700000000, 0.0002894300000000 ] - [ -0.0001498600000000, -0.0006983700000000, 0.0002894300000000 ] - [ 0.0059569500000000, -0.0089569700000000, -0.0069734000000000 ] - [ 0.0037739700000000, 0.0000000000000000, 0.0995783000000000 ] - [ 0.0006489500000000, -0.0007662400000000, 0.0058700200000000 ] - [ 0.0000437400000000, 0.0000000000000000, 0.0014189200000000 ] - [ 0.0006489500000000, 0.0007662400000000, 0.0058700200000000 ] - [ -0.0048338400000000, -0.0010792500000000, 0.0066763500000000 ] - [ -0.0003055300000000, 0.0001580500000000, 0.0012069800000000 ] - [ -0.0003055300000000, -0.0001580500000000, 0.0012069800000000 ] - [ -0.0048338400000000, 0.0010792500000000, 0.0066763500000000 ] - [ -0.0003274800000000, 0.0000000000000000, -0.0020356400000000 ] - [ -0.0001525000000000, 0.0002722600000000, -0.0013184000000000 ] - [ -0.0000902800000000, 0.0000000000000000, -0.0007773700000000 ] - [ -0.0001525000000000, -0.0002722600000000, -0.0013184000000000 ] - [ -0.0000032400000000, 0.0002956800000000, -0.0018654500000000 ] - [ 0.0000852400000000, 0.0001531800000000, -0.0007776400000000 ] - [ 0.0000852400000000, -0.0001531800000000, -0.0007776400000000 ] - [ -0.0000032400000000, -0.0002956800000000, -0.0018654500000000 ] - [ 0.0072511000000000, -0.0052401200000000, -0.0042071300000000 ] - [ 0.0007480200000000, -0.0006840600000000, 0.0001943300000000 ] - [ 0.0007480200000000, 0.0006840600000000, 0.0001943300000000 ] - [ 0.0072511000000000, 0.0052401200000000, -0.0042071300000000 ] - [ 0.0078724100000000, 0.0000000000000000, -0.0016597100000000 ] - [ -0.0000673900000000, 0.0010860000000000, 0.0007492800000000 ] - [ -0.0004415300000000, 0.0000000000000000, 0.0002894000000000 ] - [ -0.0000673900000000, -0.0010860000000000, 0.0007492800000000 ] - [ -0.0011538800000000, -0.0005796100000000, -0.0009997300000000 ] - [ -0.0004860100000000, -0.0004831600000000, -0.0004968000000000 ] - [ -0.0004860100000000, 0.0004831600000000, -0.0004968000000000 ] - [ -0.0011538800000000, 0.0005796100000000, -0.0009997300000000 ] - [ -0.0010027000000000, 0.0000000000000000, -0.0070660200000000 ] - [ -0.0001053900000000, 0.0023017000000000, -0.0023307200000000 ] - [ -0.0002507100000000, 0.0000000000000000, -0.0002102600000000 ] - [ -0.0001053900000000, -0.0023017000000000, -0.0023307200000000 ] - [ -0.0008744600000000, -0.0006434900000000, 0.0020043600000000 ] - [ -0.0000986600000000, -0.0004211200000000, 0.0004633100000000 ] - [ -0.0000986600000000, 0.0004211200000000, 0.0004633100000000 ] - [ -0.0008744600000000, 0.0006434900000000, 0.0020043600000000 ] - [ -0.0017035400000000, 0.0000000000000000, 0.0039346400000000 ] - [ -0.0007554100000000, 0.0008329300000000, 0.0019148200000000 ] - [ -0.0003728100000000, 0.0000000000000000, 0.0004328500000000 ] - [ -0.0007554100000000, -0.0008329300000000, 0.0019148200000000 ] - [ 0.0013829700000000, -0.0015658800000000, -0.0080098900000000 ] - [ -0.0003613900000000, -0.0010625600000000, -0.0008894400000000 ] - [ -0.0003613900000000, 0.0010625600000000, -0.0008894400000000 ] - [ 0.0013829700000000, 0.0015658800000000, -0.0080098900000000 ] - [ 0.0026226000000000, 0.0000000000000000, -0.0009206600000000 ] - [ 0.0011378500000000, 0.0003777000000000, -0.0004251600000000 ] - [ 0.0002604600000000, 0.0000000000000000, -0.0002168400000000 ] - [ 0.0011378500000000, -0.0003777000000000, -0.0004251600000000 ] - [ 0.0021515100000000, 0.0000000000000000, 0.0032470500000000 ] - [ 0.0007997700000000, -0.0012030800000000, 0.0018015900000000 ] - [ 0.0001262700000000, 0.0000000000000000, 0.0006603600000000 ] - [ 0.0007997700000000, 0.0012030800000000, 0.0018015900000000 ] - [ 0.0004536100000000, -0.0000354400000000, 0.0019495300000000 ] - [ 0.0003172800000000, 0.0001028600000000, 0.0009667900000000 ] - [ 0.0003172800000000, -0.0001028600000000, 0.0009667900000000 ] - [ 0.0004536100000000, 0.0000354400000000, 0.0019495300000000 ] - [ -0.0012250100000000, 0.0000000000000000, -0.0176863100000000 ] - [ -0.0007046500000000, -0.0034837100000000, -0.0048629700000000 ] - [ 0.0003223500000000, 0.0000000000000000, -0.0010958700000000 ] - [ -0.0007046500000000, 0.0034837100000000, -0.0048629700000000 ] - [ 0.0010726600000000, 0.0074084700000000, -0.0154878700000000 ] - [ -0.0004389100000000, 0.0022889800000000, -0.0025671000000000 ] - [ -0.0004389100000000, -0.0022889800000000, -0.0025671000000000 ] - [ 0.0010726600000000, -0.0074084700000000, -0.0154878700000000 ] - [ -0.0005321200000000, -0.0018691800000000, 0.0076331700000000 ] - [ -0.0003836400000000, -0.0012551300000000, 0.0014853000000000 ] - [ -0.0003836400000000, 0.0012551300000000, 0.0014853000000000 ] - [ -0.0005321200000000, 0.0018691800000000, 0.0076331700000000 ] - [ 0.0017137200000000, 0.0000000000000000, 0.0080497300000000 ] - [ 0.0009976300000000, 0.0004102400000000, 0.0043869400000000 ] - [ 0.0001308100000000, 0.0000000000000000, 0.0009491400000000 ] - [ 0.0009976300000000, -0.0004102400000000, 0.0043869400000000 ] - [ 0.0006542800000000, -0.0028159200000000, -0.0026918900000000 ] - [ 0.0002786400000000, -0.0010033000000000, -0.0009345200000000 ] - [ 0.0002786400000000, 0.0010033000000000, -0.0009345200000000 ] - [ 0.0006542800000000, 0.0028159200000000, -0.0026918900000000 ] - [ -0.0087548200000000, 0.0000000000000000, -0.0033188800000000 ] - [ -0.0023740600000000, 0.0022661900000000, -0.0027520400000000 ] - [ -0.0005872200000000, 0.0000000000000000, -0.0005069200000000 ] - [ -0.0023740600000000, -0.0022661900000000, -0.0027520400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012388500000000, 0.0012381800000000, 0.0056925800000000 ] - [ -0.0012388500000000, -0.0012381800000000, 0.0056925800000000 ] - [ -0.0006668100000000, -0.0005340900000000, 0.0005493100000000 ] - [ -0.0006668100000000, 0.0005340900000000, 0.0005493100000000 ] - [ 0.0171289400000000, 0.0000000000000000, 0.0087525400000000 ] - [ 0.0056976600000000, -0.0066841300000000, 0.0017448600000000 ] - [ 0.0001304300000000, 0.0000000000000000, 0.0001333000000000 ] - [ 0.0056976600000000, 0.0066841300000000, 0.0017448600000000 ] - [ 0.0007536300000000, -0.0005447600000000, 0.0011211100000000 ] - [ 0.0007536300000000, 0.0005447600000000, 0.0011211100000000 ] - [ 0.0004957000000000, 0.0003280600000000, 0.0000848700000000 ] - [ 0.0004957000000000, -0.0003280600000000, 0.0000848700000000 ] - [ 0.0013175700000000, 0.0000000000000000, 0.0038839400000000 ] - [ -0.0003354100000000, 0.0013556300000000, 0.0009446400000000 ] - [ -0.0003205400000000, 0.0000000000000000, 0.0000399800000000 ] - [ -0.0003354100000000, -0.0013556300000000, 0.0009446400000000 ] - [ 0.0081602200000000, 0.0066223000000000, -0.0088473800000000 ] - [ 0.0081602200000000, -0.0066223000000000, -0.0088473800000000 ] - [ 0.0000041500000000, -0.0008143800000000, -0.0004043700000000 ] - [ 0.0000041500000000, 0.0008143800000000, -0.0004043700000000 ] - [ -0.0006035800000000, 0.0000000000000000, 0.0016892500000000 ] - [ -0.0003970600000000, -0.0003646100000000, 0.0008420800000000 ] - [ -0.0002897900000000, 0.0000000000000000, 0.0001897400000000 ] - [ -0.0003970600000000, 0.0003646100000000, 0.0008420800000000 ] - [ 0.0100364000000000, -0.0113198400000000, 0.0048965000000000 ] - [ 0.0100364000000000, 0.0113198400000000, 0.0048965000000000 ] - [ 0.0002365000000000, 0.0012582600000000, 0.0005493300000000 ] - [ 0.0002365000000000, -0.0012582600000000, 0.0005493300000000 ] - [ 0.0001202700000000, 0.0000000000000000, -0.0011972200000000 ] - [ 0.0001379600000000, 0.0012786800000000, -0.0008381300000000 ] - [ 0.0000132100000000, 0.0000000000000000, -0.0002473600000000 ] - [ 0.0001379600000000, -0.0012786800000000, -0.0008381300000000 ] - [ 0.0005389800000000, -0.0064651100000000, -0.0069176700000000 ] - [ 0.0005389800000000, 0.0064651100000000, -0.0069176700000000 ] - [ -0.0004708700000000, 0.0010641300000000, -0.0003710000000000 ] - [ -0.0004708700000000, -0.0010641300000000, -0.0003710000000000 ] - [ 0.0162291100000000, 0.0000000000000000, -0.0083184400000000 ] - [ 0.0020909500000000, 0.0014908500000000, -0.0003112300000000 ] - [ 0.0006287600000000, 0.0000000000000000, 0.0000634900000000 ] - [ 0.0020909500000000, -0.0014908500000000, -0.0003112300000000 ] - [ 0.0006534000000000, 0.0003760800000000, -0.0015391300000000 ] - [ 0.0006534000000000, -0.0003760800000000, -0.0015391300000000 ] - [ 0.0002923600000000, -0.0004952400000000, -0.0008655800000000 ] - [ 0.0002923600000000, 0.0004952400000000, -0.0008655800000000 ] - [ -0.0019447400000000, 0.0000000000000000, -0.0006440300000000 ] - [ -0.0014585500000000, 0.0002276400000000, 0.0002643200000000 ] - [ -0.0003324200000000, 0.0000000000000000, 0.0001250700000000 ] - [ -0.0014585500000000, -0.0002276400000000, 0.0002643200000000 ] - [ -0.1323889700000000, 0.0000000000000000, 0.0022961000000000 ] - [ -0.0053523300000000, -0.0015141700000000, -0.0012028300000000 ] - [ -0.0009794400000000, 0.0000000000000000, -0.0002561100000000 ] - [ -0.0053523300000000, 0.0015141700000000, -0.0012028300000000 ] - [ 0.0027632800000000, -0.0001818100000000, 0.0000147500000000 ] - [ 0.0027632800000000, 0.0001818100000000, 0.0000147500000000 ] - [ 0.0008573700000000, -0.0002695800000000, 0.0003753600000000 ] - [ 0.0008573700000000, 0.0002695800000000, 0.0003753600000000 ] - [ 0.0041420500000000, 0.0000000000000000, 0.0004052700000000 ] - [ 0.0029775200000000, 0.0007630900000000, 0.0002501400000000 ] - [ 0.0009765700000000, 0.0000000000000000, -0.0000693500000000 ] - [ 0.0029775200000000, -0.0007630900000000, 0.0002501400000000 ] - [ -0.0013952400000000, -0.0002338600000000, -0.0001935700000000 ] - [ -0.0013952400000000, 0.0002338600000000, -0.0001935700000000 ] - [ -0.0007781100000000, 0.0002286900000000, -0.0001669500000000 ] - [ -0.0007781100000000, -0.0002286900000000, -0.0001669500000000 ] - [ -0.0014704700000000, 0.0000000000000000, 0.0002868900000000 ] - [ -0.0009934400000000, -0.0001144500000000, 0.0001850300000000 ] - [ -0.0005693400000000, 0.0000000000000000, 0.0000927000000000 ] - [ -0.0009934400000000, 0.0001144500000000, 0.0001850300000000 ] - [ 0.0091167800000000, 0.0021013800000000, -0.0021729600000000 ] - [ 0.0091167800000000, -0.0021013800000000, -0.0021729600000000 ] - [ 0.0009356500000000, -0.0002002200000000, 0.0002009800000000 ] - [ 0.0009356500000000, 0.0002002200000000, 0.0002009800000000 ] - [ 0.0041701800000000, 0.0000000000000000, 0.0010292200000000 ] - [ 0.0023030600000000, -0.0004624400000000, 0.0003872900000000 ] - [ 0.0008125500000000, 0.0000000000000000, -0.0000789700000000 ] - [ 0.0023030600000000, 0.0004624400000000, 0.0003872900000000 ] - [ -0.0069430900000000, 0.0001141800000000, 0.0000256500000000 ] - [ -0.0069430900000000, -0.0001141800000000, 0.0000256500000000 ] - [ -0.0017382800000000, 0.0002807500000000, 0.0004267200000000 ] - [ -0.0017382800000000, -0.0002807500000000, 0.0004267200000000 ] - [ 0.0012254200000000, -0.0004848000000000, -0.0000952500000000 ] - [ 0.0012254200000000, 0.0004848000000000, -0.0000952500000000 ] - [ 0.0006827900000000, 0.0001456500000000, -0.0000253600000000 ] - [ 0.0006827900000000, -0.0001456500000000, -0.0000253600000000 ] - [ -0.0037846700000000, 0.0000000000000000, 0.0056716000000000 ] - [ -0.0014096500000000, 0.0033763600000000, 0.0027438500000000 ] - [ -0.0004348900000000, 0.0000000000000000, 0.0003555100000000 ] - [ -0.0014096500000000, -0.0033763600000000, 0.0027438500000000 ] - [ -0.0029957600000000, 0.0031075100000000, 0.0036011300000000 ] - [ -0.0029957600000000, -0.0031075100000000, 0.0036011300000000 ] - [ -0.0010137200000000, -0.0009472100000000, 0.0002231500000000 ] - [ -0.0010137200000000, 0.0009472100000000, 0.0002231500000000 ] - [ 0.0246910900000000, 0.0000000000000000, -0.0018079600000000 ] - [ 0.0018693300000000, -0.0073434000000000, 0.0010797200000000 ] - [ 0.0006367900000000, 0.0000000000000000, -0.0001363200000000 ] - [ 0.0018693300000000, 0.0073434000000000, 0.0010797200000000 ] - [ 0.0008750600000000, 0.0000000000000000, -0.0009173000000000 ] - [ 0.0006038200000000, -0.0006229000000000, 0.0000744700000000 ] - [ 0.0003166700000000, 0.0000000000000000, 0.0002405800000000 ] - [ 0.0006038200000000, 0.0006229000000000, 0.0000744700000000 ] - [ -0.0040827000000000, 0.0014203200000000, -0.0051060200000000 ] - [ -0.0040827000000000, -0.0014203200000000, -0.0051060200000000 ] - [ -0.0009200600000000, -0.0007323300000000, -0.0004751200000000 ] - [ -0.0009200600000000, 0.0007323300000000, -0.0004751200000000 ] - [ -0.0033870700000000, 0.0000000000000000, -0.0062427500000000 ] - [ -0.0013624400000000, 0.0012157400000000, -0.0032823600000000 ] - [ -0.0002852000000000, 0.0000000000000000, -0.0008491900000000 ] - [ -0.0013624400000000, -0.0012157400000000, -0.0032823600000000 ] - [ 0.0165927300000000, -0.0003302800000000, 0.0037458800000000 ] - [ 0.0165927300000000, 0.0003302800000000, 0.0037458800000000 ] - [ 0.0018276700000000, 0.0018344100000000, 0.0005461000000000 ] - [ 0.0018276700000000, -0.0018344100000000, 0.0005461000000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014410200000000, -0.0012298500000000, -0.0057300000000000 ] - [ 0.0014410200000000, 0.0012298500000000, -0.0057300000000000 ] - [ 0.0008518300000000, 0.0005354800000000, -0.0005885300000000 ] - [ 0.0008518300000000, -0.0005354800000000, -0.0005885300000000 ] - [ -0.0175112900000000, 0.0000000000000000, -0.0088322200000000 ] - [ -0.0058808400000000, 0.0066751200000000, -0.0016920300000000 ] - [ -0.0003095600000000, 0.0000000000000000, -0.0000870100000000 ] - [ -0.0058808400000000, -0.0066751200000000, -0.0016920300000000 ] - [ -0.0005680400000000, 0.0005443100000000, -0.0010725500000000 ] - [ -0.0005680400000000, -0.0005443100000000, -0.0010725500000000 ] - [ -0.0003110100000000, -0.0003281500000000, -0.0000442800000000 ] - [ -0.0003110100000000, 0.0003281500000000, -0.0000442800000000 ] - [ -0.0015378400000000, 0.0000000000000000, -0.0039256300000000 ] - [ 0.0001260400000000, -0.0013598100000000, -0.0009858000000000 ] - [ 0.0001309700000000, 0.0000000000000000, -0.0000836000000000 ] - [ 0.0001260400000000, 0.0013598100000000, -0.0009858000000000 ] - [ -0.0079570200000000, -0.0066628100000000, 0.0088277200000000 ] - [ -0.0079570200000000, 0.0066628100000000, 0.0088277200000000 ] - [ 0.0002085600000000, 0.0008124900000000, 0.0003388100000000 ] - [ 0.0002085600000000, -0.0008124900000000, 0.0003388100000000 ] - [ 0.0004052800000000, 0.0000000000000000, -0.0016461300000000 ] - [ 0.0001924800000000, 0.0003623200000000, -0.0007836300000000 ] - [ 0.0000835400000000, 0.0000000000000000, -0.0001273900000000 ] - [ 0.0001924800000000, -0.0003623200000000, -0.0007836300000000 ] - [ -0.0097411900000000, 0.0111586900000000, -0.0047392600000000 ] - [ -0.0097411900000000, -0.0111586900000000, -0.0047392600000000 ] - [ -0.0000303500000000, -0.0012499000000000, -0.0004775500000000 ] - [ -0.0000303500000000, 0.0012499000000000, -0.0004775500000000 ] - [ -0.0003344700000000, 0.0000000000000000, 0.0011139500000000 ] - [ -0.0003482300000000, -0.0012678000000000, 0.0007637400000000 ] - [ -0.0002207200000000, 0.0000000000000000, 0.0001796800000000 ] - [ -0.0003482300000000, 0.0012678000000000, 0.0007637400000000 ] - [ -0.0006435500000000, 0.0064148800000000, 0.0072723400000000 ] - [ -0.0006435500000000, -0.0064148800000000, 0.0072723400000000 ] - [ 0.0004183100000000, -0.0010573500000000, 0.0007666900000000 ] - [ 0.0004183100000000, 0.0010573500000000, 0.0007666900000000 ] - [ -0.0159836200000000, 0.0000000000000000, 0.0078132800000000 ] - [ -0.0020391300000000, -0.0014755100000000, -0.0000885700000000 ] - [ -0.0005780000000000, 0.0000000000000000, -0.0004577200000000 ] - [ -0.0020391300000000, 0.0014755100000000, -0.0000885700000000 ] - [ -0.0006931600000000, -0.0003739600000000, 0.0011401000000000 ] - [ -0.0006931600000000, 0.0003739600000000, 0.0011401000000000 ] - [ -0.0003364800000000, 0.0004948400000000, 0.0004687800000000 ] - [ -0.0003364800000000, -0.0004948400000000, 0.0004687800000000 ] - [ 0.0020201400000000, 0.0000000000000000, 0.0009910100000000 ] - [ 0.0015212600000000, -0.0002447900000000, 0.0001160000000000 ] - [ 0.0003823900000000, 0.0000000000000000, 0.0002679200000000 ] - [ 0.0015212600000000, 0.0002447900000000, 0.0001160000000000 ] - [ 0.1311499500000000, 0.0000000000000000, -0.0006822200000000 ] - [ 0.0057063700000000, 0.0014511800000000, 0.0010361700000000 ] - [ 0.0013299300000000, 0.0000000000000000, 0.0000678500000000 ] - [ 0.0057063700000000, -0.0014511800000000, 0.0010361700000000 ] - [ -0.0031083200000000, 0.0001702100000000, 0.0001593700000000 ] - [ -0.0031083200000000, -0.0001702100000000, 0.0001593700000000 ] - [ -0.0012079900000000, 0.0002711300000000, -0.0001872400000000 ] - [ -0.0012079900000000, -0.0002711300000000, -0.0001872400000000 ] - [ -0.0037683700000000, 0.0000000000000000, -0.0002011000000000 ] - [ -0.0026092100000000, -0.0007529500000000, -0.0000528500000000 ] - [ -0.0006185500000000, 0.0000000000000000, 0.0002615900000000 ] - [ -0.0026092100000000, 0.0007529500000000, -0.0000528500000000 ] - [ 0.0010340200000000, 0.0002344300000000, -0.0000068300000000 ] - [ 0.0010340200000000, -0.0002344300000000, -0.0000068300000000 ] - [ 0.0004193900000000, -0.0002282200000000, -0.0000276600000000 ] - [ 0.0004193900000000, 0.0002282200000000, -0.0000276600000000 ] - [ 0.0014681500000000, 0.0000000000000000, -0.0000685300000000 ] - [ 0.0009923900000000, 0.0001117000000000, 0.0000300200000000 ] - [ 0.0005702100000000, 0.0000000000000000, 0.0001196800000000 ] - [ 0.0009923900000000, -0.0001117000000000, 0.0000300200000000 ] - [ -0.0090623900000000, -0.0021897200000000, 0.0020491600000000 ] - [ -0.0090623900000000, 0.0021897200000000, 0.0020491600000000 ] - [ -0.0009321700000000, 0.0002099400000000, -0.0004073800000000 ] - [ -0.0009321700000000, -0.0002099400000000, -0.0004073800000000 ] - [ -0.0041457200000000, 0.0000000000000000, -0.0012656600000000 ] - [ -0.0022911200000000, 0.0004603500000000, -0.0005950200000000 ] - [ -0.0008048700000000, 0.0000000000000000, -0.0001300900000000 ] - [ -0.0022911200000000, -0.0004603500000000, -0.0005950200000000 ] - [ 0.0069196300000000, -0.0000885400000000, 0.0001649700000000 ] - [ 0.0069196300000000, 0.0000885400000000, 0.0001649700000000 ] - [ 0.0017264800000000, -0.0002858800000000, -0.0002162600000000 ] - [ 0.0017264800000000, 0.0002858800000000, -0.0002162600000000 ] - [ -0.0012452000000000, 0.0004770600000000, 0.0001174500000000 ] - [ -0.0012452000000000, -0.0004770600000000, 0.0001174500000000 ] - [ -0.0006966000000000, -0.0001402200000000, 0.0000312000000000 ] - [ -0.0006966000000000, 0.0001402200000000, 0.0000312000000000 ] - [ 0.0037462700000000, 0.0000000000000000, -0.0056579900000000 ] - [ 0.0014052900000000, -0.0033620700000000, -0.0027383700000000 ] - [ 0.0004447100000000, 0.0000000000000000, -0.0003553000000000 ] - [ 0.0014052900000000, 0.0033620700000000, -0.0027383700000000 ] - [ 0.0029872000000000, -0.0030702000000000, -0.0035601800000000 ] - [ 0.0029872000000000, 0.0030702000000000, -0.0035601800000000 ] - [ 0.0009948300000000, 0.0009387600000000, -0.0002188600000000 ] - [ 0.0009948300000000, -0.0009387600000000, -0.0002188600000000 ] - [ -0.0221499600000000, 0.0000000000000000, 0.0007517000000000 ] - [ -0.0018102800000000, 0.0072970200000000, -0.0010792600000000 ] - [ -0.0006172300000000, 0.0000000000000000, 0.0001238200000000 ] - [ -0.0018102800000000, -0.0072970200000000, -0.0010792600000000 ] - [ -0.0007462800000000, 0.0000000000000000, 0.0013701200000000 ] - [ -0.0004784300000000, 0.0006242300000000, 0.0003705000000000 ] - [ -0.0001932300000000, 0.0000000000000000, 0.0001985200000000 ] - [ -0.0004784300000000, -0.0006242300000000, 0.0003705000000000 ] - [ 0.0039574800000000, -0.0014178000000000, 0.0046144200000000 ] - [ 0.0039574800000000, 0.0014178000000000, 0.0046144200000000 ] - [ 0.0008044400000000, 0.0007320200000000, 0.0000408300000000 ] - [ 0.0008044400000000, -0.0007320200000000, 0.0000408300000000 ] - [ 0.0034683200000000, 0.0000000000000000, 0.0058510900000000 ] - [ 0.0014725400000000, -0.0012260900000000, 0.0028476600000000 ] - [ 0.0003995400000000, 0.0000000000000000, 0.0004126200000000 ] - [ 0.0014725400000000, 0.0012260900000000, 0.0028476600000000 ] - [ -0.0172724400000000, -0.0005288000000000, -0.0037457000000000 ] - [ -0.0172724400000000, 0.0005288000000000, -0.0037457000000000 ] - [ -0.0019563100000000, -0.0018223000000000, -0.0001192200000000 ] - [ -0.0019563100000000, 0.0018223000000000, -0.0001192200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015662900000000, -0.0016524100000000, 0.0069671000000000 ] - [ -0.0013652900000000, -0.0016806100000000, -0.0070527300000000 ] - [ 0.0000990900000000, 0.0019979700000000, -0.0011857100000000 ] - [ 0.0000910900000000, 0.0019972900000000, 0.0011323800000000 ] - [ -0.0000770200000000, -0.0103779200000000, 0.0000320200000000 ] - [ -0.0067705600000000, 0.0089008900000000, -0.0026343800000000 ] - [ -0.0000995000000000, 0.0043630200000000, 0.0000196500000000 ] - [ 0.0065278500000000, 0.0088285000000000, 0.0026547400000000 ] - [ 0.0001964500000000, -0.0008652500000000, -0.0005463200000000 ] - [ -0.0000126000000000, -0.0008721800000000, 0.0005818200000000 ] - [ 0.0000733900000000, 0.0008979800000000, 0.0003311800000000 ] - [ 0.0001091800000000, 0.0009021500000000, -0.0002906700000000 ] - [ -0.0001007600000000, -0.0036558400000000, -0.0000355600000000 ] - [ 0.0017543800000000, 0.0012426800000000, 0.0012925300000000 ] - [ -0.0000895900000000, 0.0017426400000000, -0.0000177800000000 ] - [ -0.0019307700000000, 0.0012519000000000, -0.0013310400000000 ] - [ 0.0096209100000000, 0.0008490300000000, -0.0086272200000000 ] - [ -0.0094392900000000, 0.0008122500000000, 0.0086138100000000 ] - [ -0.0006488000000000, 0.0023213200000000, 0.0011731500000000 ] - [ 0.0008475300000000, 0.0023210000000000, -0.0012230300000000 ] - [ -0.0001046800000000, -0.0020486300000000, 0.0000289100000000 ] - [ 0.0001006000000000, 0.0002459400000000, -0.0012155900000000 ] - [ -0.0001039900000000, 0.0015660200000000, 0.0000300200000000 ] - [ -0.0003077200000000, 0.0002504100000000, 0.0012745500000000 ] - [ -0.0068409100000000, -0.0000617200000000, -0.0006736000000000 ] - [ 0.0070502800000000, -0.0001295700000000, 0.0007196700000000 ] - [ 0.0007291100000000, 0.0022333400000000, 0.0003606700000000 ] - [ -0.0005139400000000, 0.0022409100000000, -0.0002963600000000 ] - [ -0.0001040000000000, -0.0020179600000000, -0.0000281100000000 ] - [ 0.0002663900000000, 0.0003866600000000, -0.0004715200000000 ] - [ -0.0001035900000000, 0.0013950800000000, -0.0000314500000000 ] - [ -0.0004749900000000, 0.0003989700000000, 0.0004127900000000 ] - [ -0.0053628400000000, 0.0002955100000000, 0.0054592700000000 ] - [ 0.0053301300000000, 0.0002343600000000, -0.0050489200000000 ] - [ 0.0005268500000000, 0.0020915300000000, -0.0004849300000000 ] - [ -0.0005613600000000, 0.0020983300000000, 0.0008843500000000 ] - [ -0.0000314800000000, -0.0017389700000000, -0.0001636400000000 ] - [ 0.0003201900000000, 0.0004812800000000, -0.0012920200000000 ] - [ 0.0000201300000000, 0.0017029200000000, -0.0002035600000000 ] - [ -0.0002841700000000, 0.0004974300000000, 0.0008869500000000 ] - [ 0.0002138000000000, -0.0014180300000000, -0.0007815900000000 ] - [ -0.0002600100000000, -0.0014205700000000, 0.0003854900000000 ] - [ -0.0003165400000000, 0.0015108900000000, 0.0002838500000000 ] - [ 0.0002710000000000, 0.0015147400000000, -0.0006842700000000 ] - [ 0.0000275500000000, -0.0038791900000000, 0.0001875200000000 ] - [ -0.0009227900000000, 0.0014387700000000, 0.0025010400000000 ] - [ 0.0000215400000000, 0.0017580800000000, 0.0002032300000000 ] - [ 0.0009666700000000, 0.0014425600000000, -0.0020952000000000 ] - [ 0.0012257800000000, -0.0947587400000000, 0.0001892400000000 ] - [ 0.0016776900000000, 0.0138909500000000, -0.0001788500000000 ] - [ 0.0001828300000000, 0.0043642500000000, -0.0000942400000000 ] - [ -0.0012869900000000, 0.0137129800000000, -0.0000033700000000 ] - [ -0.0003630300000000, -0.0013789500000000, 0.0006680300000000 ] - [ -0.0000101700000000, -0.0013890600000000, -0.0004764700000000 ] - [ -0.0004523300000000, 0.0014974300000000, -0.0004444300000000 ] - [ 0.0000887800000000, 0.0014995900000000, 0.0006295800000000 ] - [ 0.0001720200000000, -0.0027856500000000, 0.0000910700000000 ] - [ -0.0005848200000000, 0.0006323700000000, 0.0009026100000000 ] - [ 0.0001760800000000, 0.0018292300000000, 0.0000960600000000 ] - [ 0.0009318300000000, 0.0006424600000000, -0.0007158700000000 ] - [ -0.0004096100000000, -0.0009568600000000, 0.0000832900000000 ] - [ 0.0000594700000000, -0.0009623000000000, -0.0002764300000000 ] - [ 0.0000525400000000, 0.0009651100000000, -0.0001699200000000 ] - [ -0.0004046600000000, 0.0009684600000000, -0.0000214900000000 ] - [ 0.0000044200000000, 0.0012069000000000, 0.0001054600000000 ] - [ 0.0001688400000000, -0.0000435700000000, 0.0002229900000000 ] - [ 0.0000028200000000, -0.0011095200000000, 0.0001067200000000 ] - [ -0.0001618100000000, -0.0000478300000000, -0.0000104100000000 ] - [ 0.0011412200000000, 0.0046334200000000, 0.0055046000000000 ] - [ -0.0011220000000000, 0.0048807100000000, -0.0054537800000000 ] - [ -0.0003585000000000, -0.0028118700000000, -0.0016597400000000 ] - [ 0.0003477200000000, -0.0028056400000000, 0.0014292700000000 ] - [ -0.0000060700000000, 0.0042060900000000, -0.0001287100000000 ] - [ -0.0003279200000000, -0.0011425400000000, 0.0015135800000000 ] - [ -0.0000005400000000, -0.0016445300000000, -0.0001044000000000 ] - [ 0.0003185000000000, -0.0011509200000000, -0.0017250300000000 ] - [ -0.0009614100000000, 0.0020564500000000, -0.0004182800000000 ] - [ 0.0009897900000000, 0.0020760000000000, 0.0006346500000000 ] - [ 0.0008290500000000, -0.0020158800000000, -0.0002741600000000 ] - [ -0.0008181700000000, -0.0020176400000000, 0.0004839300000000 ] - [ -0.0001705300000000, 0.0021881900000000, 0.0004667000000000 ] - [ 0.0001627200000000, 0.0022009800000000, -0.0004757100000000 ] - [ 0.0000134700000000, -0.0022065100000000, -0.0004688800000000 ] - [ -0.0000206000000000, -0.0022109700000000, 0.0004571800000000 ] - [ -0.0000061600000000, 0.0090469300000000, 0.0000107400000000 ] - [ 0.0016937400000000, -0.0028119700000000, -0.0030766300000000 ] - [ 0.0000062300000000, -0.0034417900000000, 0.0000006200000000 ] - [ -0.0016767600000000, -0.0028181700000000, 0.0030793400000000 ] - [ 0.0019778700000000, 0.0019545200000000, -0.0015830100000000 ] - [ -0.0019695800000000, 0.0019853600000000, 0.0015640800000000 ] - [ -0.0000913200000000, -0.0020258800000000, 0.0006294000000000 ] - [ 0.0000881800000000, -0.0020364900000000, -0.0006165800000000 ] - [ 0.0000238700000000, 0.0169845200000000, -0.0000212500000000 ] - [ -0.0051591600000000, -0.0039733100000000, 0.0018573500000000 ] - [ -0.0000038000000000, -0.0038390400000000, -0.0000043700000000 ] - [ 0.0051121600000000, -0.0040185000000000, -0.0018532500000000 ] - [ 0.0000566700000000, 0.0019195200000000, 0.0002169800000000 ] - [ -0.0002266900000000, -0.0001025900000000, -0.0004803800000000 ] - [ 0.0000576400000000, -0.0016948900000000, 0.0002114900000000 ] - [ 0.0003387400000000, -0.0001107800000000, 0.0009008200000000 ] - [ 0.0010031400000000, 0.0022022200000000, 0.0024282700000000 ] - [ -0.0011012200000000, 0.0022192200000000, -0.0028305300000000 ] - [ -0.0003524400000000, -0.0022317800000000, -0.0008567800000000 ] - [ 0.0002368400000000, -0.0022407900000000, 0.0004297000000000 ] - [ 0.0000723300000000, 0.0059936800000000, -0.0002150000000000 ] - [ 0.0011316500000000, -0.0012944100000000, 0.0037605900000000 ] - [ 0.0000604100000000, -0.0031950300000000, -0.0002078700000000 ] - [ -0.0010063300000000, -0.0012998300000000, -0.0041574000000000 ] - [ 0.0005790200000000, 0.0187609400000000, 0.0007287300000000 ] - [ -0.0017287300000000, 0.0198355400000000, -0.0008357800000000 ] - [ 0.0009920700000000, -0.0081047800000000, 0.0010194500000000 ] - [ -0.0010979600000000, -0.0080684800000000, -0.0005849900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0026202800000000, 0.0029401600000000, 0.0033664600000000 ] - [ 0.0026202800000000, -0.0029401600000000, 0.0033664600000000 ] - [ -0.0000877400000000, -0.0006605200000000, 0.0000561300000000 ] - [ -0.0000877400000000, 0.0006605200000000, 0.0000561300000000 ] - [ 0.0065464000000000, 0.0000000000000000, -0.0009227700000000 ] - [ 0.0026190200000000, -0.0038893500000000, 0.0004984100000000 ] - [ -0.0001546600000000, 0.0000000000000000, -0.0003507200000000 ] - [ 0.0026190200000000, 0.0038893500000000, 0.0004984100000000 ] - [ 0.0005028000000000, -0.0004664800000000, 0.0012936300000000 ] - [ 0.0005028000000000, 0.0004664800000000, 0.0012936300000000 ] - [ 0.0002234300000000, 0.0002396300000000, 0.0005975600000000 ] - [ 0.0002234300000000, -0.0002396300000000, 0.0005975600000000 ] - [ 0.0052562600000000, 0.0000000000000000, 0.0044732700000000 ] - [ 0.0020915900000000, 0.0021567300000000, 0.0009795800000000 ] - [ -0.0001208900000000, 0.0000000000000000, 0.0000136400000000 ] - [ 0.0020915900000000, -0.0021567300000000, 0.0009795800000000 ] - [ -0.0068031100000000, -0.0052012200000000, -0.0015959300000000 ] - [ -0.0068031100000000, 0.0052012200000000, -0.0015959300000000 ] - [ 0.0002883800000000, 0.0004654300000000, -0.0012110400000000 ] - [ 0.0002883800000000, -0.0004654300000000, -0.0012110400000000 ] - [ -0.0007677800000000, 0.0000000000000000, 0.0033746600000000 ] - [ -0.0005917000000000, 0.0001309100000000, 0.0023041100000000 ] - [ -0.0004005100000000, 0.0000000000000000, 0.0010278700000000 ] - [ -0.0005917000000000, -0.0001309100000000, 0.0023041100000000 ] - [ 0.0028819200000000, -0.0004132700000000, -0.0047909900000000 ] - [ 0.0028819200000000, 0.0004132700000000, -0.0047909900000000 ] - [ -0.0001480200000000, -0.0001918800000000, -0.0011074400000000 ] - [ -0.0001480200000000, 0.0001918800000000, -0.0011074400000000 ] - [ 0.0001777700000000, 0.0000000000000000, 0.0024423300000000 ] - [ -0.0000233800000000, -0.0007721200000000, 0.0016126000000000 ] - [ 0.0001144700000000, 0.0000000000000000, 0.0006248800000000 ] - [ -0.0000233800000000, 0.0007721200000000, 0.0016126000000000 ] - [ -0.0060979300000000, 0.0058753600000000, 0.0043078000000000 ] - [ -0.0060979300000000, -0.0058753600000000, 0.0043078000000000 ] - [ -0.0000295300000000, -0.0005152800000000, -0.0000889500000000 ] - [ -0.0000295300000000, 0.0005152800000000, -0.0000889500000000 ] - [ -0.0023971600000000, 0.0000000000000000, 0.0015633100000000 ] - [ -0.0000831400000000, -0.0006763400000000, -0.0008452700000000 ] - [ 0.0000766500000000, 0.0000000000000000, -0.0003946800000000 ] - [ -0.0000831400000000, 0.0006763400000000, -0.0008452700000000 ] - [ -0.0006250000000000, -0.0005050200000000, 0.0008895900000000 ] - [ -0.0006250000000000, 0.0005050200000000, 0.0008895900000000 ] - [ -0.0003288700000000, 0.0006100800000000, 0.0003892500000000 ] - [ -0.0003288700000000, -0.0006100800000000, 0.0003892500000000 ] - [ -0.0030168800000000, 0.0000000000000000, 0.0071892800000000 ] - [ -0.0016413700000000, 0.0024525500000000, 0.0024420800000000 ] - [ 0.0000153700000000, 0.0000000000000000, 0.0003143800000000 ] - [ -0.0016413700000000, -0.0024525500000000, 0.0024420800000000 ] - [ 0.0016282900000000, 0.0000000000000000, -0.0620383300000000 ] - [ -0.0009459700000000, 0.0000643000000000, -0.0039163800000000 ] - [ 0.0000151500000000, 0.0000000000000000, -0.0007429500000000 ] - [ -0.0009459700000000, -0.0000643000000000, -0.0039163800000000 ] - [ -0.0002527800000000, 0.0005745700000000, 0.0014220600000000 ] - [ -0.0002527800000000, -0.0005745700000000, 0.0014220600000000 ] - [ 0.0001010100000000, -0.0005359000000000, 0.0007836900000000 ] - [ 0.0001010100000000, 0.0005359000000000, 0.0007836900000000 ] - [ -0.0001218800000000, 0.0000000000000000, -0.0009272700000000 ] - [ 0.0000296800000000, 0.0008084400000000, -0.0005478000000000 ] - [ 0.0003472300000000, 0.0000000000000000, -0.0004768500000000 ] - [ 0.0000296800000000, -0.0008084400000000, -0.0005478000000000 ] - [ -0.0000841100000000, -0.0001818300000000, 0.0019227500000000 ] - [ -0.0000841100000000, 0.0001818300000000, 0.0019227500000000 ] - [ -0.0001101600000000, 0.0000755000000000, 0.0007188900000000 ] - [ -0.0001101600000000, -0.0000755000000000, 0.0007188900000000 ] - [ 0.0000942200000000, 0.0000000000000000, -0.0014694700000000 ] - [ 0.0000962200000000, -0.0000547900000000, -0.0010381300000000 ] - [ 0.0001032200000000, 0.0000000000000000, -0.0005872800000000 ] - [ 0.0000962200000000, 0.0000547900000000, -0.0010381300000000 ] - [ -0.0007542200000000, 0.0060124700000000, 0.0009360900000000 ] - [ -0.0007542200000000, -0.0060124700000000, 0.0009360900000000 ] - [ -0.0000629900000000, -0.0010710700000000, 0.0006929400000000 ] - [ -0.0000629900000000, 0.0010710700000000, 0.0006929400000000 ] - [ 0.0009150300000000, 0.0000000000000000, -0.0077116900000000 ] - [ -0.0001064700000000, 0.0015344100000000, -0.0017865500000000 ] - [ 0.0000362000000000, 0.0000000000000000, -0.0006139300000000 ] - [ -0.0001064700000000, -0.0015344100000000, -0.0017865500000000 ] - [ -0.0003713500000000, -0.0006391100000000, 0.0027019200000000 ] - [ -0.0003713500000000, 0.0006391100000000, 0.0027019200000000 ] - [ -0.0002470600000000, 0.0002575800000000, 0.0011589700000000 ] - [ -0.0002470600000000, -0.0002575800000000, 0.0011589700000000 ] - [ 0.0008402800000000, 0.0013848600000000, -0.0042051900000000 ] - [ 0.0008402800000000, -0.0013848600000000, -0.0042051900000000 ] - [ 0.0001242000000000, -0.0007440200000000, -0.0015104700000000 ] - [ 0.0001242000000000, 0.0007440200000000, -0.0015104700000000 ] - [ 0.0050169000000000, 0.0000000000000000, -0.0020165500000000 ] - [ 0.0011979200000000, -0.0023295500000000, -0.0004139200000000 ] - [ -0.0000007300000000, 0.0000000000000000, 0.0003938600000000 ] - [ 0.0011979200000000, 0.0023295500000000, -0.0004139200000000 ] - [ 0.0020822100000000, -0.0009867900000000, -0.0022371200000000 ] - [ 0.0020822100000000, 0.0009867900000000, -0.0022371200000000 ] - [ -0.0001093700000000, 0.0006374800000000, -0.0003328600000000 ] - [ -0.0001093700000000, -0.0006374800000000, -0.0003328600000000 ] - [ -0.0094841800000000, 0.0000000000000000, 0.0184924800000000 ] - [ 0.0006365400000000, 0.0016039300000000, 0.0037358300000000 ] - [ 0.0000089200000000, 0.0000000000000000, 0.0007058100000000 ] - [ 0.0006365400000000, -0.0016039300000000, 0.0037358300000000 ] - [ -0.0007485800000000, 0.0000000000000000, -0.0045886900000000 ] - [ -0.0003056300000000, -0.0004539400000000, -0.0022500800000000 ] - [ 0.0000271000000000, 0.0000000000000000, -0.0005730900000000 ] - [ -0.0003056300000000, 0.0004539400000000, -0.0022500800000000 ] - [ -0.0022541700000000, 0.0016450900000000, 0.0003345900000000 ] - [ -0.0022541700000000, -0.0016450900000000, 0.0003345900000000 ] - [ -0.0003263500000000, -0.0010767600000000, 0.0004353800000000 ] - [ -0.0003263500000000, 0.0010767600000000, 0.0004353800000000 ] - [ -0.0016919500000000, 0.0000000000000000, -0.0040920800000000 ] - [ -0.0007089000000000, 0.0021006100000000, -0.0024120400000000 ] - [ 0.0001282200000000, 0.0000000000000000, -0.0008649400000000 ] - [ -0.0007089000000000, -0.0021006100000000, -0.0024120400000000 ] - [ 0.0052525500000000, 0.0022697800000000, 0.0189051100000000 ] - [ 0.0052525500000000, -0.0022697800000000, 0.0189051100000000 ] - [ 0.0007101900000000, 0.0008060400000000, 0.0016825000000000 ] - [ 0.0007101900000000, -0.0008060400000000, 0.0016825000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0024666400000000, -0.0029694500000000, -0.0034048900000000 ] - [ -0.0024666400000000, 0.0029694500000000, -0.0034048900000000 ] - [ 0.0002695200000000, 0.0006606300000000, -0.0000907400000000 ] - [ 0.0002695200000000, -0.0006606300000000, -0.0000907400000000 ] - [ -0.0067237800000000, 0.0000000000000000, 0.0010181500000000 ] - [ -0.0027774300000000, 0.0038589400000000, -0.0004551700000000 ] - [ -0.0000288300000000, 0.0000000000000000, 0.0003964500000000 ] - [ -0.0027774300000000, -0.0038589400000000, -0.0004551700000000 ] - [ -0.0003119100000000, 0.0004627500000000, -0.0012478100000000 ] - [ -0.0003119100000000, -0.0004627500000000, -0.0012478100000000 ] - [ -0.0000395100000000, -0.0002371300000000, -0.0005555700000000 ] - [ -0.0000395100000000, 0.0002371300000000, -0.0005555700000000 ] - [ -0.0053812400000000, 0.0000000000000000, -0.0044797500000000 ] - [ -0.0022471900000000, -0.0021361900000000, -0.0010146400000000 ] - [ -0.0000640200000000, 0.0000000000000000, -0.0000575400000000 ] - [ -0.0022471900000000, 0.0021361900000000, -0.0010146400000000 ] - [ 0.0069940700000000, 0.0051867500000000, 0.0014789000000000 ] - [ 0.0069940700000000, -0.0051867500000000, 0.0014789000000000 ] - [ -0.0000794900000000, -0.0004661000000000, 0.0011363600000000 ] - [ -0.0000794900000000, 0.0004661000000000, 0.0011363600000000 ] - [ 0.0005498500000000, 0.0000000000000000, -0.0032900800000000 ] - [ 0.0003776200000000, -0.0001248400000000, -0.0022274200000000 ] - [ 0.0001894200000000, 0.0000000000000000, -0.0009549500000000 ] - [ 0.0003776200000000, 0.0001248400000000, -0.0022274200000000 ] - [ -0.0027042600000000, 0.0004360400000000, 0.0048260400000000 ] - [ -0.0027042600000000, -0.0004360400000000, 0.0048260400000000 ] - [ 0.0003548000000000, 0.0001904300000000, 0.0011679700000000 ] - [ 0.0003548000000000, -0.0001904300000000, 0.0011679700000000 ] - [ -0.0003789500000000, 0.0000000000000000, -0.0024975700000000 ] - [ -0.0001802900000000, 0.0007720400000000, -0.0016710500000000 ] - [ -0.0003202800000000, 0.0000000000000000, -0.0006840500000000 ] - [ -0.0001802900000000, -0.0007720400000000, -0.0016710500000000 ] - [ 0.0060975100000000, -0.0059130300000000, -0.0039175300000000 ] - [ 0.0060975100000000, 0.0059130300000000, -0.0039175300000000 ] - [ -0.0000152500000000, 0.0005143800000000, 0.0004934900000000 ] - [ -0.0000152500000000, -0.0005143800000000, 0.0004934900000000 ] - [ 0.0024026100000000, 0.0000000000000000, -0.0019353700000000 ] - [ 0.0001325200000000, 0.0006750800000000, 0.0004519200000000 ] - [ -0.0000312100000000, 0.0000000000000000, -0.0000032700000000 ] - [ 0.0001325200000000, -0.0006750800000000, 0.0004519200000000 ] - [ 0.0005731700000000, 0.0005028500000000, -0.0012920400000000 ] - [ 0.0005731700000000, -0.0005028500000000, -0.0012920400000000 ] - [ 0.0002819800000000, -0.0006088200000000, -0.0007913100000000 ] - [ 0.0002819800000000, 0.0006088200000000, -0.0007913100000000 ] - [ 0.0030210500000000, 0.0000000000000000, -0.0067062700000000 ] - [ 0.0016654700000000, -0.0024298800000000, -0.0020292200000000 ] - [ 0.0000294800000000, 0.0000000000000000, 0.0000806600000000 ] - [ 0.0016654700000000, 0.0024298800000000, -0.0020292200000000 ] - [ -0.0013351600000000, 0.0000000000000000, 0.0610190700000000 ] - [ 0.0012917600000000, -0.0001102000000000, 0.0037138300000000 ] - [ 0.0003372400000000, 0.0000000000000000, 0.0005514200000000 ] - [ 0.0012917600000000, 0.0001102000000000, 0.0037138300000000 ] - [ -0.0001043600000000, -0.0005726600000000, -0.0012283900000000 ] - [ -0.0001043600000000, 0.0005726600000000, -0.0012283900000000 ] - [ -0.0004572500000000, 0.0005361300000000, -0.0005915400000000 ] - [ -0.0004572500000000, -0.0005361300000000, -0.0005915400000000 ] - [ 0.0004797000000000, 0.0000000000000000, 0.0011017700000000 ] - [ 0.0003291800000000, -0.0008081700000000, 0.0007237200000000 ] - [ 0.0000114800000000, 0.0000000000000000, 0.0006596500000000 ] - [ 0.0003291800000000, 0.0008081700000000, 0.0007237200000000 ] - [ -0.0002683900000000, 0.0001765600000000, -0.0021067700000000 ] - [ -0.0002683900000000, -0.0001765600000000, -0.0021067700000000 ] - [ -0.0002450600000000, -0.0000726400000000, -0.0009044300000000 ] - [ -0.0002450600000000, 0.0000726400000000, -0.0009044300000000 ] - [ -0.0000894800000000, 0.0000000000000000, 0.0016775300000000 ] - [ -0.0000922700000000, 0.0000536300000000, 0.0012471600000000 ] - [ -0.0000996200000000, 0.0000000000000000, 0.0007970700000000 ] - [ -0.0000922700000000, -0.0000536300000000, 0.0012471600000000 ] - [ 0.0008065500000000, -0.0062448800000000, -0.0007946400000000 ] - [ 0.0008065500000000, 0.0062448800000000, -0.0007946400000000 ] - [ 0.0000594800000000, 0.0010615200000000, -0.0008925300000000 ] - [ 0.0000594800000000, -0.0010615200000000, -0.0008925300000000 ] - [ -0.0009203200000000, 0.0000000000000000, 0.0075412300000000 ] - [ 0.0001125200000000, -0.0015388200000000, 0.0015692100000000 ] - [ -0.0000298000000000, 0.0000000000000000, 0.0003974700000000 ] - [ 0.0001125200000000, 0.0015388200000000, 0.0015692100000000 ] - [ 0.0003636400000000, 0.0006352200000000, -0.0024806000000000 ] - [ 0.0003636400000000, -0.0006352200000000, -0.0024806000000000 ] - [ 0.0002387700000000, -0.0002546300000000, -0.0009411100000000 ] - [ 0.0002387700000000, 0.0002546300000000, -0.0009411100000000 ] - [ -0.0008277200000000, -0.0013680600000000, 0.0041663600000000 ] - [ -0.0008277200000000, 0.0013680600000000, 0.0041663600000000 ] - [ -0.0001241100000000, 0.0007346200000000, 0.0014919800000000 ] - [ -0.0001241100000000, -0.0007346200000000, 0.0014919800000000 ] - [ -0.0049697600000000, 0.0000000000000000, 0.0020545200000000 ] - [ -0.0011859800000000, 0.0023333500000000, 0.0004427800000000 ] - [ 0.0000042200000000, 0.0000000000000000, -0.0003759900000000 ] - [ -0.0011859800000000, -0.0023333500000000, 0.0004427800000000 ] - [ -0.0020957900000000, 0.0009765200000000, 0.0022350900000000 ] - [ -0.0020957900000000, -0.0009765200000000, 0.0022350900000000 ] - [ 0.0001032600000000, -0.0006360300000000, 0.0003383900000000 ] - [ 0.0001032600000000, 0.0006360300000000, 0.0003383900000000 ] - [ 0.0098263000000000, 0.0000000000000000, -0.0184781600000000 ] - [ -0.0006208900000000, -0.0015952600000000, -0.0037635200000000 ] - [ -0.0000036800000000, 0.0000000000000000, -0.0007223700000000 ] - [ -0.0006208900000000, 0.0015952600000000, -0.0037635200000000 ] - [ 0.0008432000000000, 0.0000000000000000, 0.0049935900000000 ] - [ 0.0004095000000000, 0.0004482500000000, 0.0026677100000000 ] - [ 0.0000846700000000, 0.0000000000000000, 0.0010023600000000 ] - [ 0.0004095000000000, -0.0004482500000000, 0.0026677100000000 ] - [ 0.0021207100000000, -0.0016342600000000, -0.0007385100000000 ] - [ 0.0021207100000000, 0.0016342600000000, -0.0007385100000000 ] - [ 0.0002096100000000, 0.0010716100000000, -0.0008530300000000 ] - [ 0.0002096100000000, -0.0010716100000000, -0.0008530300000000 ] - [ 0.0018232500000000, 0.0000000000000000, 0.0036333800000000 ] - [ 0.0008265400000000, -0.0021043200000000, 0.0019625200000000 ] - [ -0.0000192500000000, 0.0000000000000000, 0.0004238700000000 ] - [ 0.0008265400000000, 0.0021043200000000, 0.0019625200000000 ] - [ -0.0055572300000000, -0.0025038000000000, -0.0184519700000000 ] - [ -0.0055572300000000, 0.0025038000000000, -0.0184519700000000 ] - [ -0.0008206800000000, -0.0007911900000000, -0.0012503800000000 ] - [ -0.0008206800000000, 0.0007911900000000, -0.0012503800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009617900000000, 0.0014688500000000, -0.0016740100000000 ] - [ -0.0009617900000000, -0.0014688500000000, -0.0016740100000000 ] - [ -0.0002292200000000, -0.0003556000000000, -0.0001661700000000 ] - [ -0.0002292200000000, 0.0003556000000000, -0.0001661700000000 ] - [ 0.0003826900000000, 0.0000000000000000, -0.0017933800000000 ] - [ 0.0003341100000000, -0.0003981900000000, -0.0002139900000000 ] - [ 0.0001655300000000, 0.0000000000000000, 0.0001066200000000 ] - [ 0.0003341100000000, 0.0003981900000000, -0.0002139900000000 ] - [ 0.0050787900000000, -0.0030866800000000, -0.0018087500000000 ] - [ 0.0050787900000000, 0.0030866800000000, -0.0018087500000000 ] - [ 0.0007639800000000, 0.0013608200000000, -0.0000907100000000 ] - [ 0.0007639800000000, -0.0013608200000000, -0.0000907100000000 ] - [ -0.0029408600000000, 0.0000000000000000, -0.0034284600000000 ] - [ -0.0016941700000000, 0.0016552800000000, -0.0015123200000000 ] - [ -0.0004645300000000, 0.0000000000000000, -0.0002861100000000 ] - [ -0.0016941700000000, -0.0016552800000000, -0.0015123200000000 ] - [ -0.0005831500000000, 0.0010757900000000, 0.0021639100000000 ] - [ -0.0005831500000000, -0.0010757900000000, 0.0021639100000000 ] - [ -0.0001080100000000, -0.0010570900000000, 0.0008269600000000 ] - [ -0.0001080100000000, 0.0010570900000000, 0.0008269600000000 ] - [ -0.0080149100000000, 0.0000000000000000, -0.0036754600000000 ] - [ -0.0007262700000000, -0.0028659700000000, -0.0011890100000000 ] - [ -0.0001802600000000, 0.0000000000000000, -0.0003245300000000 ] - [ -0.0007262700000000, 0.0028659700000000, -0.0011890100000000 ] - [ -0.0005837700000000, -0.0003929000000000, -0.0014088200000000 ] - [ -0.0005837700000000, 0.0003929000000000, -0.0014088200000000 ] - [ 0.0000811100000000, 0.0002835900000000, -0.0000578600000000 ] - [ 0.0000811100000000, -0.0002835900000000, -0.0000578600000000 ] - [ -0.0044390900000000, 0.0000000000000000, 0.0095131300000000 ] - [ -0.0001741700000000, 0.0022791400000000, 0.0014663700000000 ] - [ -0.0000339000000000, 0.0000000000000000, 0.0000476800000000 ] - [ -0.0001741700000000, -0.0022791400000000, 0.0014663700000000 ] - [ -0.0013728900000000, -0.0007003600000000, 0.0010688700000000 ] - [ -0.0013728900000000, 0.0007003600000000, 0.0010688700000000 ] - [ -0.0004129900000000, 0.0002312000000000, 0.0002966000000000 ] - [ -0.0004129900000000, -0.0002312000000000, 0.0002966000000000 ] - [ 0.0013259000000000, 0.0000000000000000, 0.0015123000000000 ] - [ 0.0007859300000000, 0.0007602900000000, 0.0005593600000000 ] - [ 0.0002922000000000, 0.0000000000000000, 0.0001737100000000 ] - [ 0.0007859300000000, -0.0007602900000000, 0.0005593600000000 ] - [ 0.0073972400000000, 0.0017410500000000, 0.0012169800000000 ] - [ 0.0073972400000000, -0.0017410500000000, 0.0012169800000000 ] - [ 0.0005398400000000, -0.0010417200000000, -0.0005594200000000 ] - [ 0.0005398400000000, 0.0010417200000000, -0.0005594200000000 ] - [ -0.0033328700000000, 0.0000000000000000, 0.0028375800000000 ] - [ -0.0016788300000000, -0.0017994200000000, 0.0013422500000000 ] - [ -0.0004770600000000, 0.0000000000000000, 0.0004592700000000 ] - [ -0.0016788300000000, 0.0017994200000000, 0.0013422500000000 ] - [ -0.0012900100000000, 0.0000000000000000, -0.0000056700000000 ] - [ -0.0008135700000000, -0.0001663100000000, -0.0000027700000000 ] - [ -0.0003913300000000, 0.0000000000000000, 0.0000010100000000 ] - [ -0.0008135700000000, 0.0001663100000000, -0.0000027700000000 ] - [ 0.0089226700000000, 0.0011073700000000, -0.0006413400000000 ] - [ 0.0089226700000000, -0.0011073700000000, -0.0006413400000000 ] - [ 0.0007556900000000, -0.0003495500000000, 0.0000394600000000 ] - [ 0.0007556900000000, 0.0003495500000000, 0.0000394600000000 ] - [ 0.0043306900000000, 0.0000000000000000, -0.0008251900000000 ] - [ 0.0024727600000000, 0.0003220500000000, 0.0002094600000000 ] - [ 0.0009859800000000, 0.0000000000000000, 0.0000655300000000 ] - [ 0.0024727600000000, -0.0003220500000000, 0.0002094600000000 ] - [ -0.0071033300000000, -0.0009625900000000, 0.0002682200000000 ] - [ -0.0071033300000000, 0.0009625900000000, 0.0002682200000000 ] - [ -0.0019119000000000, 0.0008229200000000, 0.0001452500000000 ] - [ -0.0019119000000000, -0.0008229200000000, 0.0001452500000000 ] - [ -0.0755703000000000, 0.0000000000000000, -0.0034308000000000 ] - [ -0.0078825400000000, 0.0000888300000000, 0.0004234000000000 ] - [ -0.0010835600000000, 0.0000000000000000, 0.0001784700000000 ] - [ -0.0078825400000000, -0.0000888300000000, 0.0004234000000000 ] - [ 0.0025278700000000, -0.0000277600000000, -0.0003239200000000 ] - [ 0.0025278700000000, 0.0000277600000000, -0.0003239200000000 ] - [ 0.0011002200000000, -0.0000077200000000, -0.0001732800000000 ] - [ 0.0011002200000000, 0.0000077200000000, -0.0001732800000000 ] - [ 0.0059857000000000, 0.0000000000000000, 0.0007425600000000 ] - [ 0.0017933200000000, -0.0000022900000000, -0.0002269400000000 ] - [ 0.0006653100000000, 0.0000000000000000, -0.0002523900000000 ] - [ 0.0017933200000000, 0.0000022900000000, -0.0002269400000000 ] - [ -0.0015017900000000, 0.0001581800000000, 0.0001188200000000 ] - [ -0.0015017900000000, -0.0001581800000000, 0.0001188200000000 ] - [ -0.0006890700000000, -0.0000151300000000, -0.0000099200000000 ] - [ -0.0006890700000000, 0.0000151300000000, -0.0000099200000000 ] - [ 0.0158075100000000, -0.0116370000000000, -0.0040050500000000 ] - [ 0.0158075100000000, 0.0116370000000000, -0.0040050500000000 ] - [ 0.0012883500000000, 0.0015594900000000, 0.0001427500000000 ] - [ 0.0012883500000000, -0.0015594900000000, 0.0001427500000000 ] - [ 0.0016559500000000, 0.0000000000000000, -0.0151346800000000 ] - [ -0.0001598200000000, 0.0043721400000000, -0.0032891200000000 ] - [ -0.0005368200000000, 0.0000000000000000, -0.0002047100000000 ] - [ -0.0001598200000000, -0.0043721400000000, -0.0032891200000000 ] - [ -0.0027085700000000, 0.0078490300000000, -0.0088622700000000 ] - [ -0.0027085700000000, -0.0078490300000000, -0.0088622700000000 ] - [ -0.0008566700000000, -0.0010143600000000, -0.0005776600000000 ] - [ -0.0008566700000000, 0.0010143600000000, -0.0005776600000000 ] - [ 0.0012576300000000, 0.0000000000000000, -0.0003705700000000 ] - [ 0.0007277900000000, -0.0008495200000000, -0.0001560500000000 ] - [ 0.0004614300000000, 0.0000000000000000, -0.0001439300000000 ] - [ 0.0007277900000000, 0.0008495200000000, -0.0001560500000000 ] - [ 0.0349426700000000, 0.0000000000000000, 0.0057549300000000 ] - [ 0.0052326300000000, -0.0054933600000000, -0.0007973100000000 ] - [ 0.0006889100000000, 0.0000000000000000, 0.0002533200000000 ] - [ 0.0052326300000000, 0.0054933600000000, -0.0007973100000000 ] - [ -0.0011856100000000, 0.0025431800000000, 0.0086535300000000 ] - [ -0.0011856100000000, -0.0025431800000000, 0.0086535300000000 ] - [ -0.0009574100000000, -0.0008305400000000, 0.0006267000000000 ] - [ -0.0009574100000000, 0.0008305400000000, 0.0006267000000000 ] - [ 0.0015524400000000, 0.0000000000000000, 0.0216911600000000 ] - [ -0.0005712200000000, 0.0017662200000000, 0.0014371000000000 ] - [ -0.0003266100000000, 0.0000000000000000, -0.0000553800000000 ] - [ -0.0005712200000000, -0.0017662200000000, 0.0014371000000000 ] - [ 0.0010074700000000, -0.0004041000000000, 0.0001102400000000 ] - [ 0.0010074700000000, 0.0004041000000000, 0.0001102400000000 ] - [ 0.0004440000000000, 0.0002262700000000, -0.0000725300000000 ] - [ 0.0004440000000000, -0.0002262700000000, -0.0000725300000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011557700000000, -0.0014620900000000, 0.0016170000000000 ] - [ 0.0011557700000000, 0.0014620900000000, 0.0016170000000000 ] - [ 0.0004200600000000, 0.0003603200000000, 0.0001211300000000 ] - [ 0.0004200600000000, -0.0003603200000000, 0.0001211300000000 ] - [ -0.0005602100000000, 0.0000000000000000, 0.0018326000000000 ] - [ -0.0005149200000000, 0.0003996700000000, 0.0002657900000000 ] - [ -0.0003522400000000, 0.0000000000000000, -0.0000585800000000 ] - [ -0.0005149200000000, -0.0003996700000000, 0.0002657900000000 ] - [ -0.0052693800000000, 0.0027952000000000, 0.0016860300000000 ] - [ -0.0052693800000000, -0.0027952000000000, 0.0016860300000000 ] - [ -0.0005876600000000, -0.0013652000000000, 0.0001325500000000 ] - [ -0.0005876600000000, 0.0013652000000000, 0.0001325500000000 ] - [ 0.0027604100000000, 0.0000000000000000, 0.0034108000000000 ] - [ 0.0015068300000000, -0.0016549600000000, 0.0014665400000000 ] - [ 0.0002783700000000, 0.0000000000000000, 0.0002399900000000 ] - [ 0.0015068300000000, 0.0016549600000000, 0.0014665400000000 ] - [ 0.0007937200000000, -0.0010725200000000, -0.0022283000000000 ] - [ 0.0007937200000000, 0.0010725200000000, -0.0022283000000000 ] - [ 0.0003181400000000, 0.0010624600000000, -0.0008923000000000 ] - [ 0.0003181400000000, -0.0010624600000000, -0.0008923000000000 ] - [ 0.0082104700000000, 0.0000000000000000, 0.0037764500000000 ] - [ 0.0005327900000000, 0.0028476200000000, 0.0012395300000000 ] - [ -0.0000229200000000, 0.0000000000000000, 0.0003837200000000 ] - [ 0.0005327900000000, -0.0028476200000000, 0.0012395300000000 ] - [ 0.0007895000000000, 0.0003946400000000, 0.0014785900000000 ] - [ 0.0007895000000000, -0.0003946400000000, 0.0014785900000000 ] - [ 0.0001257900000000, -0.0002842600000000, 0.0001226600000000 ] - [ 0.0001257900000000, 0.0002842600000000, 0.0001226600000000 ] - [ 0.0039774900000000, 0.0000000000000000, -0.0095292500000000 ] - [ -0.0000394800000000, -0.0022911800000000, -0.0015372800000000 ] - [ -0.0001751900000000, 0.0000000000000000, -0.0001123700000000 ] - [ -0.0000394800000000, 0.0022911800000000, -0.0015372800000000 ] - [ 0.0013225700000000, 0.0007027000000000, -0.0006777900000000 ] - [ 0.0013225700000000, -0.0007027000000000, -0.0006777900000000 ] - [ 0.0003663300000000, -0.0002323400000000, 0.0000983900000000 ] - [ 0.0003663300000000, 0.0002323400000000, 0.0000983900000000 ] - [ -0.0012944600000000, 0.0000000000000000, -0.0019097200000000 ] - [ -0.0007473700000000, -0.0007600100000000, -0.0009535200000000 ] - [ -0.0002478000000000, 0.0000000000000000, -0.0005708400000000 ] - [ -0.0007473700000000, 0.0007600100000000, -0.0009535200000000 ] - [ -0.0072725000000000, -0.0018974900000000, -0.0017572500000000 ] - [ -0.0072725000000000, 0.0018974900000000, -0.0017572500000000 ] - [ -0.0005829200000000, 0.0010450800000000, 0.0001625700000000 ] - [ -0.0005829200000000, -0.0010450800000000, 0.0001625700000000 ] - [ 0.0033799600000000, 0.0000000000000000, -0.0024152500000000 ] - [ 0.0017311300000000, 0.0017869700000000, -0.0009344300000000 ] - [ 0.0005263000000000, 0.0000000000000000, -0.0000627200000000 ] - [ 0.0017311300000000, -0.0017869700000000, -0.0009344300000000 ] - [ 0.0016462100000000, 0.0000000000000000, -0.0001876000000000 ] - [ 0.0011706500000000, 0.0001645000000000, -0.0001873900000000 ] - [ 0.0007475900000000, 0.0000000000000000, -0.0001964000000000 ] - [ 0.0011706500000000, -0.0001645000000000, -0.0001873900000000 ] - [ -0.0092541500000000, -0.0011568900000000, 0.0009166300000000 ] - [ -0.0092541500000000, 0.0011568900000000, 0.0009166300000000 ] - [ -0.0011113900000000, 0.0003570000000000, 0.0001550100000000 ] - [ -0.0011113900000000, -0.0003570000000000, 0.0001550100000000 ] - [ -0.0039862900000000, 0.0000000000000000, 0.0010056300000000 ] - [ -0.0021233200000000, -0.0003246300000000, -0.0000138600000000 ] - [ -0.0006342700000000, 0.0000000000000000, 0.0001305400000000 ] - [ -0.0021233200000000, 0.0003246300000000, -0.0000138600000000 ] - [ 0.0067621900000000, 0.0009884000000000, -0.0004637300000000 ] - [ 0.0067621900000000, -0.0009884000000000, -0.0004637300000000 ] - [ 0.0015546000000000, -0.0008240600000000, -0.0003357300000000 ] - [ 0.0015546000000000, 0.0008240600000000, -0.0003357300000000 ] - [ 0.0760529100000000, 0.0000000000000000, 0.0041152400000000 ] - [ 0.0078966000000000, -0.0001962200000000, -0.0002005400000000 ] - [ 0.0010903600000000, 0.0000000000000000, 0.0000335500000000 ] - [ 0.0078966000000000, 0.0001962200000000, -0.0002005400000000 ] - [ -0.0025337300000000, 0.0000200700000000, 0.0001057600000000 ] - [ -0.0025337300000000, -0.0000200700000000, 0.0001057600000000 ] - [ -0.0011045200000000, 0.0000099200000000, -0.0000397000000000 ] - [ -0.0011045200000000, -0.0000099200000000, -0.0000397000000000 ] - [ -0.0059798100000000, 0.0000000000000000, -0.0009378900000000 ] - [ -0.0017911400000000, 0.0000096600000000, 0.0000217000000000 ] - [ -0.0006636900000000, 0.0000000000000000, 0.0000437900000000 ] - [ -0.0017911400000000, -0.0000096600000000, 0.0000217000000000 ] - [ 0.0015008800000000, -0.0001572400000000, 0.0000856700000000 ] - [ 0.0015008800000000, 0.0001572400000000, 0.0000856700000000 ] - [ 0.0006872500000000, 0.0000144600000000, 0.0002190200000000 ] - [ 0.0006872500000000, -0.0000144600000000, 0.0002190200000000 ] - [ -0.0156706600000000, 0.0114736800000000, 0.0039322500000000 ] - [ -0.0156706600000000, -0.0114736800000000, 0.0039322500000000 ] - [ -0.0013081300000000, -0.0015549200000000, -0.0001431400000000 ] - [ -0.0013081300000000, 0.0015549200000000, -0.0001431400000000 ] - [ -0.0016956800000000, 0.0000000000000000, 0.0150881900000000 ] - [ 0.0001688100000000, -0.0043786500000000, 0.0032957900000000 ] - [ 0.0005482600000000, 0.0000000000000000, 0.0002008500000000 ] - [ 0.0001688100000000, 0.0043786500000000, 0.0032957900000000 ] - [ 0.0027575900000000, -0.0078900100000000, 0.0089073200000000 ] - [ 0.0027575900000000, 0.0078900100000000, 0.0089073200000000 ] - [ 0.0008518000000000, 0.0010152600000000, 0.0005812600000000 ] - [ 0.0008518000000000, -0.0010152600000000, 0.0005812600000000 ] - [ -0.0012432900000000, 0.0000000000000000, 0.0003729600000000 ] - [ -0.0007119600000000, 0.0008513400000000, 0.0001567600000000 ] - [ -0.0004508500000000, 0.0000000000000000, 0.0001429900000000 ] - [ -0.0007119600000000, -0.0008513400000000, 0.0001567600000000 ] - [ -0.0353630000000000, 0.0000000000000000, -0.0054201500000000 ] - [ -0.0051201200000000, 0.0055263100000000, 0.0012211200000000 ] - [ -0.0005703200000000, 0.0000000000000000, 0.0001859100000000 ] - [ -0.0051201200000000, -0.0055263100000000, 0.0012211200000000 ] - [ 0.0010851500000000, -0.0025579900000000, -0.0091135000000000 ] - [ 0.0010851500000000, 0.0025579900000000, -0.0091135000000000 ] - [ 0.0008454300000000, 0.0008312400000000, -0.0010655600000000 ] - [ 0.0008454300000000, -0.0008312400000000, -0.0010655600000000 ] - [ -0.0015478800000000, 0.0000000000000000, -0.0219814600000000 ] - [ 0.0006550100000000, -0.0017905600000000, -0.0018759400000000 ] - [ 0.0004393100000000, 0.0000000000000000, -0.0003852600000000 ] - [ 0.0006550100000000, 0.0017905600000000, -0.0018759400000000 ] - [ -0.0011287400000000, 0.0004052700000000, 0.0003216800000000 ] - [ -0.0011287400000000, -0.0004052700000000, 0.0003216800000000 ] - [ -0.0005613800000000, -0.0002253600000000, 0.0005113500000000 ] - [ -0.0005613800000000, 0.0002253600000000, 0.0005113500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008177300000000, 0.0017659800000000, 0.0004023100000000 ] - [ -0.0006444100000000, 0.0017791000000000, -0.0004302900000000 ] - [ -0.0004002000000000, -0.0017488700000000, -0.0004836900000000 ] - [ 0.0005803100000000, -0.0017539600000000, 0.0004444900000000 ] - [ -0.0000868700000000, 0.0017992200000000, 0.0000228000000000 ] - [ -0.0006160600000000, -0.0002803400000000, -0.0010472700000000 ] - [ -0.0000908600000000, -0.0012151100000000, 0.0000176500000000 ] - [ 0.0004369300000000, -0.0002854500000000, 0.0010842600000000 ] - [ -0.0032179500000000, 0.0078879500000000, -0.0012215300000000 ] - [ 0.0030942200000000, 0.0082036700000000, 0.0010832300000000 ] - [ 0.0011789800000000, -0.0030077000000000, 0.0006460400000000 ] - [ -0.0009843200000000, -0.0029984700000000, -0.0006017700000000 ] - [ -0.0000831300000000, 0.0041972300000000, -0.0000173900000000 ] - [ 0.0006197400000000, -0.0011621700000000, 0.0014652800000000 ] - [ -0.0000884800000000, -0.0016963400000000, -0.0000155500000000 ] - [ -0.0008003400000000, -0.0011730400000000, -0.0015027200000000 ] - [ 0.0005603700000000, 0.0019775700000000, -0.0012853800000000 ] - [ -0.0003522600000000, 0.0019810100000000, 0.0012215700000000 ] - [ -0.0002535200000000, -0.0019376100000000, 0.0006430200000000 ] - [ 0.0004616900000000, -0.0019468200000000, -0.0007034700000000 ] - [ -0.0000601900000000, 0.0096062300000000, 0.0000344700000000 ] - [ -0.0026078000000000, -0.0018063200000000, -0.0002430000000000 ] - [ -0.0001054500000000, -0.0020307000000000, 0.0000305200000000 ] - [ 0.0023785400000000, -0.0018071400000000, 0.0002970500000000 ] - [ -0.0006796800000000, 0.0009230700000000, -0.0013298700000000 ] - [ 0.0008880400000000, 0.0009258800000000, 0.0013960400000000 ] - [ 0.0003777200000000, -0.0009174300000000, 0.0004774500000000 ] - [ -0.0001671700000000, -0.0009208200000000, -0.0004108200000000 ] - [ -0.0001382400000000, 0.0088671500000000, -0.0000112700000000 ] - [ 0.0014905200000000, -0.0017414500000000, -0.0020995200000000 ] - [ -0.0001030700000000, -0.0018372800000000, -0.0000335900000000 ] - [ -0.0016806600000000, -0.0017441600000000, 0.0020229800000000 ] - [ -0.0006541500000000, 0.0009334900000000, 0.0008501100000000 ] - [ 0.0006144100000000, 0.0009433600000000, -0.0004383000000000 ] - [ 0.0001958000000000, -0.0009154600000000, -0.0002213200000000 ] - [ -0.0002322400000000, -0.0009172800000000, 0.0006210300000000 ] - [ 0.0000202400000000, 0.0027747500000000, -0.0001984300000000 ] - [ 0.0006984100000000, -0.0005889300000000, -0.0010360900000000 ] - [ 0.0000199200000000, -0.0015502100000000, -0.0002038700000000 ] - [ -0.0006625600000000, -0.0006001400000000, 0.0006347700000000 ] - [ 0.0014469500000000, 0.0090972900000000, -0.0020780100000000 ] - [ -0.0012476100000000, 0.0094642300000000, 0.0013511800000000 ] - [ -0.0008867500000000, -0.0030454300000000, 0.0008694300000000 ] - [ 0.0008335000000000, -0.0030354900000000, -0.0012536300000000 ] - [ 0.0000169400000000, 0.0037550000000000, 0.0001983200000000 ] - [ -0.0012618600000000, -0.0009143600000000, 0.0005745300000000 ] - [ 0.0000174300000000, -0.0018673800000000, 0.0002033100000000 ] - [ 0.0012996100000000, -0.0009252700000000, -0.0001709200000000 ] - [ 0.0001781200000000, 0.0012071100000000, -0.0000969600000000 ] - [ 0.0002918300000000, -0.0000438300000000, -0.0000415100000000 ] - [ 0.0001788000000000, -0.0011095500000000, -0.0000953100000000 ] - [ 0.0000649400000000, -0.0000477000000000, -0.0001489400000000 ] - [ 0.0019881700000000, 0.0046350900000000, 0.0063378500000000 ] - [ -0.0023033800000000, 0.0048805400000000, -0.0059196600000000 ] - [ -0.0003858300000000, -0.0028120400000000, -0.0009785600000000 ] - [ 0.0000241700000000, -0.0028069200000000, 0.0011507400000000 ] - [ 0.0001777600000000, 0.0042051700000000, 0.0000896100000000 ] - [ 0.0006387700000000, -0.0011452500000000, 0.0016356700000000 ] - [ 0.0001786100000000, -0.0016448600000000, 0.0000984300000000 ] - [ -0.0002833700000000, -0.0011483700000000, -0.0014380900000000 ] - [ -0.0000738000000000, 0.0020571000000000, 0.0005376600000000 ] - [ -0.0002764400000000, 0.0020745300000000, -0.0007348300000000 ] - [ 0.0001052400000000, -0.0020139600000000, -0.0003507200000000 ] - [ -0.0004611600000000, -0.0020187200000000, 0.0001591100000000 ] - [ 0.0000092600000000, -0.0875544500000000, 0.0003545300000000 ] - [ -0.0001406500000000, 0.0254711500000000, 0.0000246900000000 ] - [ 0.0000014600000000, 0.0027642200000000, 0.0001053200000000 ] - [ 0.0001452300000000, 0.0251009800000000, 0.0001837600000000 ] - [ -0.0000256300000000, -0.0009939600000000, 0.0002717300000000 ] - [ 0.0000222000000000, -0.0009978800000000, -0.0004816600000000 ] - [ -0.0000113600000000, 0.0009965200000000, -0.0004257300000000 ] - [ 0.0000060600000000, 0.0010001000000000, 0.0002129500000000 ] - [ 0.0000017700000000, -0.0013358300000000, -0.0001105000000000 ] - [ 0.0000074800000000, 0.0000733700000000, 0.0005724200000000 ] - [ 0.0000023800000000, 0.0013368500000000, -0.0001032300000000 ] - [ -0.0000042500000000, 0.0000831200000000, -0.0007780600000000 ] - [ 0.0001556200000000, -0.0010424500000000, -0.0002221000000000 ] - [ -0.0001599400000000, -0.0010497800000000, 0.0004298200000000 ] - [ -0.0000167300000000, 0.0010470900000000, 0.0000092300000000 ] - [ 0.0000135000000000, 0.0010497300000000, 0.0001999900000000 ] - [ -0.0106201800000000, -0.0021167700000000, -0.0009008100000000 ] - [ 0.0106496000000000, -0.0021776000000000, 0.0009020400000000 ] - [ 0.0007375500000000, 0.0031792400000000, -0.0003391700000000 ] - [ -0.0007378500000000, 0.0031816500000000, 0.0003219300000000 ] - [ -0.0000220400000000, -0.0141974800000000, 0.0000447500000000 ] - [ 0.0020515300000000, 0.0046314200000000, -0.0049381600000000 ] - [ 0.0000065300000000, 0.0035290000000000, -0.0000006800000000 ] - [ -0.0020297600000000, 0.0046398700000000, 0.0049365300000000 ] - [ 0.0074010500000000, -0.0018749500000000, -0.0071132100000000 ] - [ -0.0074340500000000, -0.0019333700000000, 0.0071462400000000 ] - [ -0.0005092300000000, 0.0029161300000000, 0.0010802700000000 ] - [ 0.0004967200000000, 0.0029181300000000, -0.0010555500000000 ] - [ 0.0000047400000000, -0.0023497700000000, -0.0000116400000000 ] - [ -0.0004865300000000, 0.0002618900000000, 0.0001191600000000 ] - [ 0.0000026100000000, 0.0018081800000000, -0.0000061800000000 ] - [ 0.0004955100000000, 0.0002705600000000, -0.0001352300000000 ] - [ 0.0001149500000000, -0.0149398800000000, 0.0002399000000000 ] - [ -0.0043089300000000, 0.0045590900000000, 0.0008210600000000 ] - [ 0.0000561600000000, 0.0035763300000000, 0.0002142000000000 ] - [ 0.0044045100000000, 0.0045644600000000, -0.0004073200000000 ] - [ 0.0030303600000000, -0.0019491100000000, 0.0084146500000000 ] - [ -0.0031559100000000, -0.0019736100000000, -0.0088494000000000 ] - [ -0.0004271800000000, 0.0025606400000000, -0.0012551000000000 ] - [ 0.0003043100000000, 0.0025624200000000, 0.0008202700000000 ] - [ 0.0000291600000000, -0.0143280300000000, -0.0002857800000000 ] - [ 0.0037319900000000, 0.0043858800000000, 0.0033758500000000 ] - [ 0.0000632400000000, 0.0031572500000000, -0.0002081300000000 ] - [ -0.0036037700000000, 0.0043974600000000, -0.0037754000000000 ] - [ -0.0003833400000000, -0.0012534600000000, 0.0000709400000000 ] - [ 0.0002649100000000, -0.0012613000000000, 0.0003465300000000 ] - [ 0.0002337500000000, 0.0012622000000000, 0.0002794800000000 ] - [ -0.0003514500000000, 0.0012653300000000, 0.0001461700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0022045200000000, 0.0014233700000000, -0.0016574900000000 ] - [ -0.0022045200000000, -0.0014233700000000, -0.0016574900000000 ] - [ -0.0007897700000000, -0.0011499900000000, -0.0004140400000000 ] - [ -0.0007897700000000, 0.0011499900000000, -0.0004140400000000 ] - [ -0.0005762500000000, 0.0000000000000000, -0.0039542600000000 ] - [ -0.0003201700000000, -0.0004240400000000, -0.0019441200000000 ] - [ -0.0000511900000000, 0.0000000000000000, -0.0006666000000000 ] - [ -0.0003201700000000, 0.0004240400000000, -0.0019441200000000 ] - [ -0.0013117300000000, -0.0006005700000000, 0.0071791800000000 ] - [ -0.0013117300000000, 0.0006005700000000, 0.0071791800000000 ] - [ 0.0001163400000000, 0.0006044000000000, 0.0006438500000000 ] - [ 0.0001163400000000, -0.0006044000000000, 0.0006438500000000 ] - [ -0.0017386400000000, 0.0000000000000000, 0.0001245600000000 ] - [ -0.0007139300000000, 0.0011291200000000, -0.0001954300000000 ] - [ -0.0002760200000000, 0.0000000000000000, 0.0000099800000000 ] - [ -0.0007139300000000, -0.0011291200000000, -0.0001954300000000 ] - [ 0.0017926100000000, -0.0014411700000000, -0.0040854400000000 ] - [ 0.0017926100000000, 0.0014411700000000, -0.0040854400000000 ] - [ 0.0007060100000000, 0.0010300200000000, -0.0015714300000000 ] - [ 0.0007060100000000, -0.0010300200000000, -0.0015714300000000 ] - [ -0.0050008100000000, 0.0000000000000000, 0.0096011500000000 ] - [ -0.0011937100000000, -0.0002897600000000, 0.0033044000000000 ] - [ -0.0004124500000000, 0.0000000000000000, 0.0011014100000000 ] - [ -0.0011937100000000, 0.0002897600000000, 0.0033044000000000 ] - [ -0.0008810800000000, -0.0000955500000000, -0.0026340200000000 ] - [ -0.0008810800000000, 0.0000955500000000, -0.0026340200000000 ] - [ -0.0001588400000000, -0.0000611700000000, -0.0010844900000000 ] - [ -0.0001588400000000, 0.0000611700000000, -0.0010844900000000 ] - [ 0.0088134200000000, 0.0000000000000000, 0.0034074600000000 ] - [ 0.0014254100000000, -0.0018669800000000, 0.0025400200000000 ] - [ 0.0002840600000000, 0.0000000000000000, 0.0008839900000000 ] - [ 0.0014254100000000, 0.0018669800000000, 0.0025400200000000 ] - [ 0.0011957400000000, 0.0007550000000000, -0.0017029200000000 ] - [ 0.0011957400000000, -0.0007550000000000, -0.0017029200000000 ] - [ 0.0001062200000000, -0.0002862000000000, -0.0001583600000000 ] - [ 0.0001062200000000, 0.0002862000000000, -0.0001583600000000 ] - [ 0.0013218200000000, 0.0000000000000000, -0.0042456300000000 ] - [ 0.0006568800000000, -0.0015667600000000, -0.0022200800000000 ] - [ 0.0000947300000000, 0.0000000000000000, -0.0007366700000000 ] - [ 0.0006568800000000, 0.0015667600000000, -0.0022200800000000 ] - [ 0.0014223400000000, -0.0013077700000000, 0.0074194800000000 ] - [ 0.0014223400000000, 0.0013077700000000, 0.0074194800000000 ] - [ 0.0000603900000000, 0.0011928600000000, 0.0005786300000000 ] - [ 0.0000603900000000, -0.0011928600000000, 0.0005786300000000 ] - [ 0.0024806300000000, 0.0000000000000000, 0.0012359900000000 ] - [ 0.0013519200000000, 0.0010174600000000, 0.0007360500000000 ] - [ 0.0001500300000000, 0.0000000000000000, 0.0005242000000000 ] - [ 0.0013519200000000, -0.0010174600000000, 0.0007360500000000 ] - [ 0.0003563800000000, 0.0000000000000000, -0.0016726800000000 ] - [ 0.0002561000000000, -0.0001192400000000, -0.0012414000000000 ] - [ 0.0001666500000000, 0.0000000000000000, -0.0007864200000000 ] - [ 0.0002561000000000, 0.0001192400000000, -0.0012414000000000 ] - [ -0.0022730500000000, 0.0053704900000000, 0.0011392700000000 ] - [ -0.0022730500000000, -0.0053704900000000, 0.0011392700000000 ] - [ 0.0001243900000000, -0.0015481900000000, 0.0008891200000000 ] - [ 0.0001243900000000, 0.0015481900000000, 0.0008891200000000 ] - [ -0.0009588800000000, 0.0000000000000000, -0.0074847400000000 ] - [ -0.0003100400000000, 0.0016159500000000, -0.0015880300000000 ] - [ 0.0001539400000000, 0.0000000000000000, -0.0004097800000000 ] - [ -0.0003100400000000, -0.0016159500000000, -0.0015880300000000 ] - [ -0.0001132500000000, 0.0005242600000000, 0.0025014600000000 ] - [ -0.0001132500000000, -0.0005242600000000, 0.0025014600000000 ] - [ -0.0005046200000000, 0.0003822700000000, 0.0009593300000000 ] - [ -0.0005046200000000, -0.0003822700000000, 0.0009593300000000 ] - [ -0.0040348900000000, 0.0000000000000000, -0.0742976000000000 ] - [ 0.0003110000000000, 0.0000263700000000, -0.0081594800000000 ] - [ 0.0000759300000000, 0.0000000000000000, -0.0011681900000000 ] - [ 0.0003110000000000, -0.0000263700000000, -0.0081594800000000 ] - [ -0.0002172200000000, 0.0003757900000000, 0.0009803900000000 ] - [ -0.0002172200000000, -0.0003757900000000, 0.0009803900000000 ] - [ -0.0000710400000000, -0.0003196200000000, 0.0005002000000000 ] - [ -0.0000710400000000, 0.0003196200000000, 0.0005002000000000 ] - [ -0.0008373900000000, 0.0000000000000000, -0.0004292400000000 ] - [ 0.0001301300000000, 0.0006758000000000, -0.0009303700000000 ] - [ 0.0001531200000000, 0.0000000000000000, -0.0006804700000000 ] - [ 0.0001301300000000, -0.0006758000000000, -0.0009303700000000 ] - [ -0.0000204100000000, 0.0003164300000000, 0.0038789900000000 ] - [ -0.0000204100000000, -0.0003164300000000, 0.0038789900000000 ] - [ 0.0001101400000000, 0.0000965200000000, 0.0013910100000000 ] - [ 0.0001101400000000, -0.0000965200000000, 0.0013910100000000 ] - [ -0.0054099800000000, -0.0007063600000000, -0.0078633700000000 ] - [ -0.0054099800000000, 0.0007063600000000, -0.0078633700000000 ] - [ -0.0001313100000000, -0.0002470400000000, -0.0016058600000000 ] - [ -0.0001313100000000, 0.0002470400000000, -0.0016058600000000 ] - [ -0.0141654700000000, 0.0000000000000000, 0.0200463700000000 ] - [ -0.0017510200000000, -0.0053208800000000, 0.0039596100000000 ] - [ -0.0001862800000000, 0.0000000000000000, 0.0003184900000000 ] - [ -0.0017510200000000, 0.0053208800000000, 0.0039596100000000 ] - [ -0.0094323500000000, -0.0082194600000000, 0.0093105300000000 ] - [ -0.0094323500000000, 0.0082194600000000, 0.0093105300000000 ] - [ -0.0007174500000000, 0.0012888800000000, -0.0000194800000000 ] - [ -0.0007174500000000, -0.0012888800000000, -0.0000194800000000 ] - [ -0.0006718600000000, 0.0000000000000000, 0.0034615100000000 ] - [ -0.0003217200000000, 0.0003985600000000, 0.0020143700000000 ] - [ -0.0000758000000000, 0.0000000000000000, 0.0008684300000000 ] - [ -0.0003217200000000, -0.0003985600000000, 0.0020143700000000 ] - [ 0.0061510700000000, 0.0000000000000000, -0.0116938100000000 ] - [ 0.0015809000000000, -0.0023526700000000, -0.0030314300000000 ] - [ 0.0001039200000000, 0.0000000000000000, -0.0008159200000000 ] - [ 0.0015809000000000, 0.0023526700000000, -0.0030314300000000 ] - [ 0.0060216900000000, 0.0051181100000000, 0.0067775000000000 ] - [ 0.0060216900000000, -0.0051181100000000, 0.0067775000000000 ] - [ 0.0004195900000000, -0.0011422600000000, 0.0002849100000000 ] - [ 0.0004195900000000, 0.0011422600000000, 0.0002849100000000 ] - [ 0.0216073700000000, 0.0000000000000000, 0.0228107000000000 ] - [ 0.0044328600000000, 0.0064334100000000, 0.0013292700000000 ] - [ 0.0003693800000000, 0.0000000000000000, -0.0003840900000000 ] - [ 0.0044328600000000, -0.0064334100000000, 0.0013292700000000 ] - [ -0.0000135400000000, -0.0004941800000000, 0.0043279900000000 ] - [ -0.0000135400000000, 0.0004941800000000, 0.0043279900000000 ] - [ -0.0000081600000000, 0.0003917600000000, 0.0019776200000000 ] - [ -0.0000081600000000, -0.0003917600000000, 0.0019776200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0023753500000000, -0.0014140100000000, 0.0016135800000000 ] - [ 0.0023753500000000, 0.0014140100000000, 0.0016135800000000 ] - [ 0.0009783300000000, 0.0011461300000000, 0.0003718300000000 ] - [ 0.0009783300000000, -0.0011461300000000, 0.0003718300000000 ] - [ 0.0003793500000000, 0.0000000000000000, 0.0039831700000000 ] - [ 0.0001291600000000, 0.0004173300000000, 0.0019868300000000 ] - [ -0.0001435500000000, 0.0000000000000000, 0.0007136700000000 ] - [ 0.0001291600000000, -0.0004173300000000, 0.0019868300000000 ] - [ 0.0013708700000000, 0.0004899600000000, -0.0072240500000000 ] - [ 0.0013708700000000, -0.0004899600000000, -0.0072240500000000 ] - [ 0.0000737600000000, -0.0005960500000000, -0.0006010800000000 ] - [ 0.0000737600000000, 0.0005960500000000, -0.0006010800000000 ] - [ 0.0015547000000000, 0.0000000000000000, -0.0001852200000000 ] - [ 0.0005177600000000, -0.0011225100000000, 0.0001343600000000 ] - [ 0.0000853100000000, 0.0000000000000000, -0.0000562300000000 ] - [ 0.0005177600000000, 0.0011225100000000, 0.0001343600000000 ] - [ -0.0015923500000000, 0.0014605400000000, 0.0040180900000000 ] - [ -0.0015923500000000, -0.0014605400000000, 0.0040180900000000 ] - [ -0.0004955900000000, -0.0010255500000000, 0.0015016500000000 ] - [ -0.0004955900000000, 0.0010255500000000, 0.0015016500000000 ] - [ 0.0048415900000000, 0.0000000000000000, -0.0094656200000000 ] - [ 0.0009794900000000, 0.0002903300000000, -0.0032284500000000 ] - [ 0.0002035200000000, 0.0000000000000000, -0.0010362900000000 ] - [ 0.0009794900000000, -0.0002903300000000, -0.0032284500000000 ] - [ 0.0010932000000000, 0.0001024300000000, 0.0026867600000000 ] - [ 0.0010932000000000, -0.0001024300000000, 0.0026867600000000 ] - [ 0.0003667600000000, 0.0000596600000000, 0.0011415500000000 ] - [ 0.0003667600000000, -0.0000596600000000, 0.0011415500000000 ] - [ -0.0090576400000000, 0.0000000000000000, -0.0033087300000000 ] - [ -0.0016233200000000, 0.0018605700000000, -0.0025808600000000 ] - [ -0.0004894600000000, 0.0000000000000000, -0.0009404800000000 ] - [ -0.0016233200000000, -0.0018605700000000, -0.0025808600000000 ] - [ -0.0012393100000000, -0.0007537900000000, 0.0020983700000000 ] - [ -0.0012393100000000, 0.0007537900000000, 0.0020983700000000 ] - [ -0.0001536400000000, 0.0002836900000000, 0.0005562900000000 ] - [ -0.0001536400000000, -0.0002836900000000, 0.0005562900000000 ] - [ -0.0012537100000000, 0.0000000000000000, 0.0038398600000000 ] - [ -0.0006044900000000, 0.0015582300000000, 0.0018229600000000 ] - [ -0.0000448400000000, 0.0000000000000000, 0.0003415400000000 ] - [ -0.0006044900000000, -0.0015582300000000, 0.0018229600000000 ] - [ -0.0012415500000000, 0.0010110900000000, -0.0081175900000000 ] - [ -0.0012415500000000, -0.0010110900000000, -0.0081175900000000 ] - [ -0.0001078800000000, -0.0011905200000000, -0.0009771700000000 ] - [ -0.0001078800000000, 0.0011905200000000, -0.0009771700000000 ] - [ -0.0024412200000000, 0.0000000000000000, -0.0008512600000000 ] - [ -0.0012985900000000, -0.0010111600000000, -0.0003447500000000 ] - [ -0.0001015900000000, 0.0000000000000000, -0.0001288300000000 ] - [ -0.0012985900000000, 0.0010111600000000, -0.0003447500000000 ] - [ -0.0000010600000000, 0.0000000000000000, 0.0014732300000000 ] - [ 0.0000998400000000, 0.0001144600000000, 0.0010446400000000 ] - [ 0.0001914600000000, 0.0000000000000000, 0.0005943400000000 ] - [ 0.0000998400000000, -0.0001144600000000, 0.0010446400000000 ] - [ 0.0019508000000000, -0.0055857300000000, -0.0005894000000000 ] - [ 0.0019508000000000, 0.0055857300000000, -0.0005894000000000 ] - [ -0.0004817100000000, 0.0015407500000000, -0.0006935800000000 ] - [ -0.0004817100000000, -0.0015407500000000, -0.0006935800000000 ] - [ 0.0013330700000000, 0.0000000000000000, 0.0077751300000000 ] - [ 0.0006707000000000, -0.0016228600000000, 0.0017678800000000 ] - [ 0.0002045200000000, 0.0000000000000000, 0.0005993500000000 ] - [ 0.0006707000000000, 0.0016228600000000, 0.0017678800000000 ] - [ -0.0002505200000000, -0.0005286000000000, -0.0026830900000000 ] - [ -0.0002505200000000, 0.0005286000000000, -0.0026830900000000 ] - [ 0.0001412400000000, -0.0003757700000000, -0.0011453400000000 ] - [ 0.0001412400000000, 0.0003757700000000, -0.0011453400000000 ] - [ 0.0035016700000000, 0.0000000000000000, 0.0740783400000000 ] - [ -0.0003166900000000, -0.0001326200000000, 0.0083489300000000 ] - [ -0.0000734100000000, 0.0000000000000000, 0.0013748700000000 ] - [ -0.0003166900000000, 0.0001326200000000, 0.0083489300000000 ] - [ 0.0002158600000000, -0.0003784500000000, -0.0011843600000000 ] - [ 0.0002158600000000, 0.0003784500000000, -0.0011843600000000 ] - [ 0.0000665700000000, 0.0003194100000000, -0.0007075900000000 ] - [ 0.0000665700000000, -0.0003194100000000, -0.0007075900000000 ] - [ 0.0008383800000000, 0.0000000000000000, 0.0002023200000000 ] - [ -0.0001230900000000, -0.0006736700000000, 0.0007082300000000 ] - [ -0.0001476100000000, 0.0000000000000000, 0.0004640600000000 ] - [ -0.0001230900000000, 0.0006736700000000, 0.0007082300000000 ] - [ 0.0000167700000000, -0.0003354900000000, -0.0036699600000000 ] - [ 0.0000167700000000, 0.0003354900000000, -0.0036699600000000 ] - [ -0.0001142800000000, -0.0000937700000000, -0.0011748800000000 ] - [ -0.0001142800000000, 0.0000937700000000, -0.0011748800000000 ] - [ 0.0053656600000000, 0.0007331600000000, 0.0078718800000000 ] - [ 0.0053656600000000, -0.0007331600000000, 0.0078718800000000 ] - [ 0.0001298700000000, 0.0002467600000000, 0.0015955200000000 ] - [ 0.0001298700000000, -0.0002467600000000, 0.0015955200000000 ] - [ 0.0143928200000000, 0.0000000000000000, -0.0202459300000000 ] - [ 0.0017607100000000, 0.0053279000000000, -0.0039364900000000 ] - [ 0.0001894800000000, 0.0000000000000000, -0.0003117100000000 ] - [ 0.0017607100000000, -0.0053279000000000, -0.0039364900000000 ] - [ 0.0093157400000000, 0.0081306400000000, -0.0092330500000000 ] - [ 0.0093157400000000, -0.0081306400000000, -0.0092330500000000 ] - [ 0.0007089800000000, -0.0012871600000000, 0.0000202600000000 ] - [ 0.0007089800000000, 0.0012871600000000, 0.0000202600000000 ] - [ 0.0006618000000000, 0.0000000000000000, -0.0034640600000000 ] - [ 0.0003229600000000, -0.0003921600000000, -0.0020168800000000 ] - [ 0.0000790900000000, 0.0000000000000000, -0.0008736700000000 ] - [ 0.0003229600000000, 0.0003921600000000, -0.0020168800000000 ] - [ -0.0059094500000000, 0.0000000000000000, 0.0121385100000000 ] - [ -0.0014486200000000, 0.0023226900000000, 0.0034444000000000 ] - [ 0.0000088200000000, 0.0000000000000000, 0.0012439800000000 ] - [ -0.0014486200000000, -0.0023226900000000, 0.0034444000000000 ] - [ -0.0062106800000000, -0.0051909900000000, -0.0071942700000000 ] - [ -0.0062106800000000, 0.0051909900000000, -0.0071942700000000 ] - [ -0.0005353700000000, 0.0011420100000000, -0.0007063400000000 ] - [ -0.0005353700000000, -0.0011420100000000, -0.0007063400000000 ] - [ -0.0211787600000000, 0.0000000000000000, -0.0229849400000000 ] - [ -0.0043010800000000, -0.0063972600000000, -0.0017534600000000 ] - [ -0.0002557400000000, 0.0000000000000000, -0.0000518400000000 ] - [ -0.0043010800000000, 0.0063972600000000, -0.0017534600000000 ] - [ -0.0000910900000000, 0.0004843200000000, -0.0038901700000000 ] - [ -0.0000910900000000, -0.0004843200000000, -0.0038901700000000 ] - [ -0.0001043100000000, -0.0003879500000000, -0.0015400000000000 ] - [ -0.0001043100000000, 0.0003879500000000, -0.0015400000000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0039016900000000, 0.0000000000000000, 0.0000578400000000 ] - [ 0.0018453100000000, 0.0008789300000000, 0.0007240700000000 ] - [ 0.0006071200000000, 0.0000000000000000, -0.0001330000000000 ] - [ 0.0018453100000000, -0.0008789300000000, 0.0007240700000000 ] - [ 0.0001833000000000, 0.0002622300000000, 0.0008698600000000 ] - [ -0.0001572300000000, 0.0002660200000000, -0.0000712800000000 ] - [ -0.0001572300000000, -0.0002660200000000, -0.0000712800000000 ] - [ 0.0001833000000000, -0.0002622300000000, 0.0008698600000000 ] - [ -0.0117676500000000, 0.0000000000000000, 0.0024848300000000 ] - [ -0.0041629400000000, -0.0022204600000000, 0.0004901500000000 ] - [ -0.0007450400000000, 0.0000000000000000, 0.0001430400000000 ] - [ -0.0041629400000000, 0.0022204600000000, 0.0004901500000000 ] - [ -0.0031017200000000, -0.0016079800000000, 0.0035479400000000 ] - [ -0.0002520600000000, -0.0004161500000000, 0.0003758400000000 ] - [ -0.0002520600000000, 0.0004161500000000, 0.0003758400000000 ] - [ -0.0031017200000000, 0.0016079800000000, 0.0035479400000000 ] - [ 0.0037779800000000, 0.0000000000000000, -0.0041361000000000 ] - [ 0.0019560100000000, 0.0027780400000000, -0.0016797000000000 ] - [ 0.0003861600000000, 0.0000000000000000, -0.0004847100000000 ] - [ 0.0019560100000000, -0.0027780400000000, -0.0016797000000000 ] - [ 0.0176731500000000, -0.0097007500000000, -0.0078271400000000 ] - [ 0.0006648500000000, 0.0003558000000000, -0.0001502900000000 ] - [ 0.0006648500000000, -0.0003558000000000, -0.0001502900000000 ] - [ 0.0176731500000000, 0.0097007500000000, -0.0078271400000000 ] - [ -0.0009312900000000, 0.0000000000000000, 0.0005020800000000 ] - [ -0.0004623300000000, -0.0003003700000000, 0.0003595400000000 ] - [ -0.0000067900000000, 0.0000000000000000, 0.0000216500000000 ] - [ -0.0004623300000000, 0.0003003700000000, 0.0003595400000000 ] - [ -0.0055681200000000, -0.0019088500000000, -0.0034054900000000 ] - [ -0.0007361600000000, -0.0004014500000000, -0.0004631600000000 ] - [ -0.0007361600000000, 0.0004014500000000, -0.0004631600000000 ] - [ -0.0055681200000000, 0.0019088500000000, -0.0034054900000000 ] - [ -0.0009985600000000, 0.0000000000000000, -0.0019562700000000 ] - [ -0.0004404800000000, -0.0008262600000000, -0.0006041100000000 ] - [ -0.0000003400000000, 0.0000000000000000, 0.0000695500000000 ] - [ -0.0004404800000000, 0.0008262600000000, -0.0006041100000000 ] - [ -0.0012450200000000, 0.0000882600000000, -0.0006531400000000 ] - [ -0.0005382900000000, -0.0001226400000000, -0.0005139900000000 ] - [ -0.0005382900000000, 0.0001226400000000, -0.0005139900000000 ] - [ -0.0012450200000000, -0.0000882600000000, -0.0006531400000000 ] - [ 0.0210123300000000, 0.0000000000000000, -0.0022387900000000 ] - [ 0.0010690000000000, 0.0040898600000000, -0.0009033400000000 ] - [ -0.0000409200000000, 0.0000000000000000, 0.0001286700000000 ] - [ 0.0010690000000000, -0.0040898600000000, -0.0009033400000000 ] - [ 0.0178042800000000, -0.0017623200000000, 0.0011801700000000 ] - [ 0.0012510600000000, 0.0000370100000000, -0.0002502900000000 ] - [ 0.0012510600000000, -0.0000370100000000, -0.0002502900000000 ] - [ 0.0178042800000000, 0.0017623200000000, 0.0011801700000000 ] - [ 0.0014213200000000, -0.0001658900000000, 0.0007375900000000 ] - [ 0.0008728900000000, -0.0000162200000000, 0.0000298400000000 ] - [ 0.0008728900000000, 0.0000162200000000, 0.0000298400000000 ] - [ 0.0014213200000000, 0.0001658900000000, 0.0007375900000000 ] - [ -0.0039552400000000, 0.0000000000000000, 0.0050512200000000 ] - [ -0.0016005800000000, 0.0016856300000000, 0.0012841200000000 ] - [ -0.0006263900000000, 0.0000000000000000, 0.0000901200000000 ] - [ -0.0016005800000000, -0.0016856300000000, 0.0012841200000000 ] - [ -0.0028181300000000, 0.0019766500000000, -0.0019967100000000 ] - [ -0.0008255500000000, 0.0000872600000000, 0.0002004000000000 ] - [ -0.0008255500000000, -0.0000872600000000, 0.0002004000000000 ] - [ -0.0028181300000000, -0.0019766500000000, -0.0019967100000000 ] - [ 0.0245539000000000, 0.0000000000000000, 0.0100804800000000 ] - [ 0.0016751600000000, -0.0051547100000000, -0.0007208500000000 ] - [ 0.0004506900000000, 0.0000000000000000, -0.0000995700000000 ] - [ 0.0016751600000000, 0.0051547100000000, -0.0007208500000000 ] - [ 0.0156692200000000, -0.0105527200000000, -0.0052480500000000 ] - [ 0.0013111100000000, -0.0007350800000000, -0.0000199900000000 ] - [ 0.0013111100000000, 0.0007350800000000, -0.0000199900000000 ] - [ 0.0156692200000000, 0.0105527200000000, -0.0052480500000000 ] - [ 0.0016338700000000, 0.0000000000000000, -0.0144203200000000 ] - [ -0.0001836400000000, 0.0020365900000000, -0.0018549000000000 ] - [ -0.0005559700000000, 0.0000000000000000, -0.0002915000000000 ] - [ -0.0001836400000000, -0.0020365900000000, -0.0018549000000000 ] - [ -0.0027557500000000, 0.0074452300000000, 0.0092976800000000 ] - [ -0.0008535300000000, 0.0005041500000000, 0.0006076100000000 ] - [ -0.0008535300000000, -0.0005041500000000, 0.0006076100000000 ] - [ -0.0027557500000000, -0.0074452300000000, 0.0092976800000000 ] - [ 0.0012453800000000, 0.0000000000000000, 0.0007747800000000 ] - [ 0.0007147000000000, -0.0004906400000000, 0.0004287400000000 ] - [ 0.0004507600000000, 0.0000000000000000, 0.0001845100000000 ] - [ 0.0007147000000000, 0.0004906400000000, 0.0004287400000000 ] - [ -0.1439898700000000, 0.0000000000000000, -0.0064487100000000 ] - [ -0.0102921700000000, -0.0008193600000000, 0.0049407800000000 ] - [ -0.0011279700000000, 0.0000000000000000, -0.0001431000000000 ] - [ -0.0102921700000000, 0.0008193600000000, 0.0049407800000000 ] - [ -0.0075107100000000, -0.0193886800000000, 0.0175689700000000 ] - [ -0.0002027700000000, -0.0015689600000000, 0.0004715400000000 ] - [ -0.0002027700000000, 0.0015689600000000, 0.0004715400000000 ] - [ -0.0075107100000000, 0.0193886800000000, 0.0175689700000000 ] - [ 0.0060773300000000, 0.0000000000000000, 0.0018741600000000 ] - [ 0.0022480600000000, 0.0012213300000000, 0.0009885300000000 ] - [ 0.0006521900000000, 0.0000000000000000, 0.0002959600000000 ] - [ 0.0022480600000000, -0.0012213300000000, 0.0009885300000000 ] - [ 0.0003901700000000, 0.0005747300000000, 0.0004733000000000 ] - [ -0.0001368500000000, 0.0004243300000000, 0.0002460200000000 ] - [ -0.0001368500000000, -0.0004243300000000, 0.0002460200000000 ] - [ 0.0003901700000000, -0.0005747300000000, 0.0004733000000000 ] - [ 0.0206544100000000, 0.0177197600000000, -0.0047201200000000 ] - [ 0.0008646600000000, 0.0018007900000000, -0.0002623100000000 ] - [ 0.0008646600000000, -0.0018007900000000, -0.0002623100000000 ] - [ 0.0206544100000000, -0.0177197600000000, -0.0047201200000000 ] - [ 0.0088388000000000, 0.0000000000000000, -0.0004231500000000 ] - [ 0.0029735400000000, 0.0004106900000000, -0.0016854400000000 ] - [ 0.0007094900000000, 0.0000000000000000, -0.0007373000000000 ] - [ 0.0029735400000000, -0.0004106900000000, -0.0016854400000000 ] - [ 0.0005602600000000, -0.0025855400000000, -0.0078720300000000 ] - [ -0.0000724500000000, -0.0009143000000000, -0.0003937700000000 ] - [ -0.0000724500000000, 0.0009143000000000, -0.0003937700000000 ] - [ 0.0005602600000000, 0.0025855400000000, -0.0078720300000000 ] - [ -0.0021131300000000, 0.0000000000000000, 0.0011941900000000 ] - [ -0.0013033800000000, -0.0001894500000000, 0.0005408800000000 ] - [ -0.0006036500000000, 0.0000000000000000, 0.0004244700000000 ] - [ -0.0013033800000000, 0.0001894500000000, 0.0005408800000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0037048800000000, 0.0000000000000000, -0.0000689300000000 ] - [ -0.0016557600000000, -0.0008630300000000, -0.0007408700000000 ] - [ -0.0004203100000000, 0.0000000000000000, 0.0000922600000000 ] - [ -0.0016557600000000, 0.0008630300000000, -0.0007408700000000 ] - [ -0.0003720700000000, -0.0002622500000000, -0.0008097900000000 ] - [ -0.0000286300000000, -0.0002648900000000, 0.0001174900000000 ] - [ -0.0000286300000000, 0.0002648900000000, 0.0001174900000000 ] - [ -0.0003720700000000, 0.0002622500000000, -0.0008097900000000 ] - [ 0.0119443100000000, 0.0000000000000000, -0.0024142600000000 ] - [ 0.0043366600000000, 0.0021895600000000, -0.0004371400000000 ] - [ 0.0009212200000000, 0.0000000000000000, -0.0001014700000000 ] - [ 0.0043366600000000, -0.0021895600000000, -0.0004371400000000 ] - [ 0.0029218500000000, 0.0015818600000000, -0.0035604500000000 ] - [ 0.0000776000000000, 0.0004122200000000, -0.0004120700000000 ] - [ 0.0000776000000000, -0.0004122200000000, -0.0004120700000000 ] - [ 0.0029218500000000, -0.0015818600000000, -0.0035604500000000 ] - [ -0.0035919900000000, 0.0000000000000000, 0.0040925300000000 ] - [ -0.0017588500000000, -0.0027910800000000, 0.0016249400000000 ] - [ -0.0001825600000000, 0.0000000000000000, 0.0004193100000000 ] - [ -0.0017588500000000, 0.0027910800000000, 0.0016249400000000 ] - [ -0.0177761400000000, 0.0098035300000000, 0.0079850400000000 ] - [ -0.0008789500000000, -0.0003327400000000, 0.0002263100000000 ] - [ -0.0008789500000000, 0.0003327400000000, 0.0002263100000000 ] - [ -0.0177761400000000, -0.0098035300000000, 0.0079850400000000 ] - [ 0.0011410100000000, 0.0000000000000000, -0.0004332900000000 ] - [ 0.0006720200000000, 0.0002957200000000, -0.0002906200000000 ] - [ 0.0002156900000000, 0.0000000000000000, 0.0000433400000000 ] - [ 0.0006720200000000, -0.0002957200000000, -0.0002906200000000 ] - [ 0.0053472100000000, 0.0018980900000000, 0.0033181500000000 ] - [ 0.0005269100000000, 0.0003966000000000, 0.0003962100000000 ] - [ 0.0005269100000000, -0.0003966000000000, 0.0003962100000000 ] - [ 0.0053472100000000, -0.0018980900000000, 0.0033181500000000 ] - [ 0.0009548100000000, 0.0000000000000000, 0.0023364100000000 ] - [ 0.0003960300000000, 0.0008197300000000, 0.0009973500000000 ] - [ -0.0000456800000000, 0.0000000000000000, 0.0003272600000000 ] - [ 0.0003960300000000, -0.0008197300000000, 0.0009973500000000 ] - [ 0.0012888400000000, -0.0000940600000000, 0.0002476700000000 ] - [ 0.0005825900000000, 0.0001195200000000, 0.0001137700000000 ] - [ 0.0005825900000000, -0.0001195200000000, 0.0001137700000000 ] - [ 0.0012888400000000, 0.0000940600000000, 0.0002476700000000 ] - [ -0.0233366500000000, 0.0000000000000000, 0.0007550600000000 ] - [ -0.0011504300000000, -0.0041089800000000, 0.0005024200000000 ] - [ -0.0000140800000000, 0.0000000000000000, -0.0005269100000000 ] - [ -0.0011504300000000, 0.0041089800000000, 0.0005024200000000 ] - [ -0.0177518200000000, 0.0017104700000000, -0.0007478600000000 ] - [ -0.0012020100000000, -0.0000177000000000, 0.0006335400000000 ] - [ -0.0012020100000000, 0.0000177000000000, 0.0006335400000000 ] - [ -0.0177518200000000, -0.0017104700000000, -0.0007478600000000 ] - [ -0.0010577400000000, 0.0001657000000000, -0.0009310800000000 ] - [ -0.0005144400000000, 0.0000170700000000, -0.0002200700000000 ] - [ -0.0005144400000000, -0.0000170700000000, -0.0002200700000000 ] - [ -0.0010577400000000, -0.0001657000000000, -0.0009310800000000 ] - [ 0.0035834400000000, 0.0000000000000000, -0.0049314000000000 ] - [ 0.0012230800000000, -0.0016856800000000, -0.0011000800000000 ] - [ 0.0002623200000000, 0.0000000000000000, 0.0000982000000000 ] - [ 0.0012230800000000, 0.0016856800000000, -0.0011000800000000 ] - [ 0.0031553700000000, -0.0019717900000000, 0.0021823000000000 ] - [ 0.0011742200000000, -0.0000907700000000, -0.0000110900000000 ] - [ 0.0011742200000000, 0.0000907700000000, -0.0000110900000000 ] - [ 0.0031553700000000, 0.0019717900000000, 0.0021823000000000 ] - [ -0.0222845500000000, 0.0000000000000000, -0.0092524700000000 ] - [ -0.0019948600000000, 0.0051145400000000, 0.0005333500000000 ] - [ -0.0007945300000000, 0.0000000000000000, -0.0000908500000000 ] - [ -0.0019948600000000, -0.0051145400000000, 0.0005333500000000 ] - [ -0.0158204800000000, 0.0107184000000000, 0.0055258400000000 ] - [ -0.0012951300000000, 0.0007395300000000, 0.0002366000000000 ] - [ -0.0012951300000000, -0.0007395300000000, 0.0002366000000000 ] - [ -0.0158204800000000, -0.0107184000000000, 0.0055258400000000 ] - [ -0.0017052300000000, 0.0000000000000000, 0.0141392000000000 ] - [ 0.0001554700000000, -0.0020451600000000, 0.0016552300000000 ] - [ 0.0005425500000000, 0.0000000000000000, 0.0000826900000000 ] - [ 0.0001554700000000, 0.0020451600000000, 0.0016552300000000 ] - [ 0.0026982000000000, -0.0073902200000000, -0.0094474000000000 ] - [ 0.0008477400000000, -0.0005043400000000, -0.0008179600000000 ] - [ 0.0008477400000000, 0.0005043400000000, -0.0008179600000000 ] - [ 0.0026982000000000, 0.0073902200000000, -0.0094474000000000 ] - [ -0.0012433300000000, 0.0000000000000000, -0.0005604400000000 ] - [ -0.0007137900000000, 0.0004913600000000, -0.0002169500000000 ] - [ -0.0004518500000000, 0.0000000000000000, 0.0000270100000000 ] - [ -0.0007137900000000, -0.0004913600000000, -0.0002169500000000 ] - [ 0.1434013000000000, 0.0000000000000000, 0.0063347700000000 ] - [ 0.0102697300000000, 0.0006146100000000, -0.0049232600000000 ] - [ 0.0011201600000000, 0.0000000000000000, 0.0001418200000000 ] - [ 0.0102697300000000, -0.0006146100000000, -0.0049232600000000 ] - [ 0.0076041000000000, 0.0194857900000000, -0.0176606300000000 ] - [ 0.0002199900000000, 0.0015705900000000, -0.0004638600000000 ] - [ 0.0002199900000000, -0.0015705900000000, -0.0004638600000000 ] - [ 0.0076041000000000, -0.0194857900000000, -0.0176606300000000 ] - [ -0.0060833300000000, 0.0000000000000000, -0.0018461500000000 ] - [ -0.0022410600000000, -0.0012054100000000, -0.0009757500000000 ] - [ -0.0006520700000000, 0.0000000000000000, -0.0002906200000000 ] - [ -0.0022410600000000, 0.0012054100000000, -0.0009757500000000 ] - [ -0.0003938600000000, -0.0005700900000000, -0.0004719000000000 ] - [ 0.0001356200000000, -0.0004198300000000, -0.0002490800000000 ] - [ 0.0001356200000000, 0.0004198300000000, -0.0002490800000000 ] - [ -0.0003938600000000, 0.0005700900000000, -0.0004719000000000 ] - [ -0.0203550300000000, -0.0175350900000000, 0.0051324100000000 ] - [ -0.0007573900000000, -0.0017864200000000, 0.0006907200000000 ] - [ -0.0007573900000000, 0.0017864200000000, 0.0006907200000000 ] - [ -0.0203550300000000, 0.0175350900000000, 0.0051324100000000 ] - [ -0.0089230100000000, 0.0000000000000000, -0.0000402300000000 ] - [ -0.0030808700000000, -0.0003982300000000, 0.0012396100000000 ] - [ -0.0008243200000000, 0.0000000000000000, 0.0003047900000000 ] - [ -0.0030808700000000, 0.0003982300000000, 0.0012396100000000 ] - [ -0.0003739800000000, 0.0025966700000000, 0.0073621200000000 ] - [ 0.0001975300000000, 0.0009067100000000, -0.0000464000000000 ] - [ 0.0001975300000000, -0.0009067100000000, -0.0000464000000000 ] - [ -0.0003739800000000, -0.0025966700000000, 0.0073621200000000 ] - [ 0.0019948400000000, 0.0000000000000000, -0.0007773300000000 ] - [ 0.0011873200000000, 0.0001849800000000, -0.0001202500000000 ] - [ 0.0004871700000000, 0.0000000000000000, 0.0000067000000000 ] - [ 0.0011873200000000, -0.0001849800000000, -0.0001202500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000838800000000, 0.0097899900000000, -0.0000331800000000 ] - [ -0.0002752000000000, -0.0031633900000000, -0.0040842900000000 ] - [ 0.0000921000000000, -0.0035512500000000, -0.0000265300000000 ] - [ 0.0004596300000000, -0.0031739000000000, 0.0040327800000000 ] - [ -0.0007135900000000, 0.0021529200000000, -0.0039118100000000 ] - [ 0.0000923000000000, -0.0021223900000000, -0.0005751800000000 ] - [ -0.0002746000000000, -0.0021265500000000, 0.0006125300000000 ] - [ 0.0005349900000000, 0.0021467500000000, 0.0039553600000000 ] - [ 0.0000912000000000, 0.0041271800000000, 0.0000209900000000 ] - [ 0.0010492100000000, -0.0004310600000000, 0.0002109300000000 ] - [ 0.0000877100000000, -0.0031663700000000, 0.0000217300000000 ] - [ -0.0008590500000000, -0.0004562400000000, -0.0001714400000000 ] - [ -0.0044906300000000, 0.0022489100000000, 0.0011802100000000 ] - [ -0.0012954700000000, -0.0022739600000000, 0.0003217400000000 ] - [ 0.0011097600000000, -0.0022808700000000, -0.0003577800000000 ] - [ 0.0043007900000000, 0.0022340100000000, -0.0012320300000000 ] - [ 0.0001111400000000, 0.0082542200000000, -0.0000397600000000 ] - [ 0.0017165900000000, -0.0021599800000000, 0.0025350900000000 ] - [ 0.0001039600000000, -0.0039915200000000, -0.0000276700000000 ] - [ -0.0015073100000000, -0.0021853100000000, -0.0026034900000000 ] - [ -0.0058828900000000, 0.0339938700000000, 0.0130486400000000 ] - [ 0.0010154400000000, -0.0088982400000000, -0.0023887900000000 ] - [ -0.0012118600000000, -0.0088666200000000, 0.0024309100000000 ] - [ 0.0049667100000000, 0.0322346400000000, -0.0114620700000000 ] - [ 0.0001035600000000, 0.0020671000000000, 0.0000289200000000 ] - [ -0.0000328900000000, -0.0001389300000000, 0.0011071600000000 ] - [ 0.0001048600000000, -0.0017820100000000, 0.0000341200000000 ] - [ 0.0002422200000000, -0.0001443900000000, -0.0010447700000000 ] - [ -0.0005142600000000, 0.0018612300000000, -0.0009656300000000 ] - [ -0.0006172300000000, -0.0018040500000000, -0.0008654600000000 ] - [ 0.0004044300000000, -0.0018077300000000, 0.0007965400000000 ] - [ 0.0003195500000000, 0.0018446900000000, 0.0009167600000000 ] - [ -0.0000234800000000, 0.0028305400000000, 0.0002038500000000 ] - [ -0.0007145500000000, -0.0004262500000000, -0.0010018200000000 ] - [ -0.0000243000000000, -0.0019553800000000, 0.0001972400000000 ] - [ 0.0006684000000000, -0.0004335400000000, 0.0014008800000000 ] - [ 0.0002691000000000, 0.0014096600000000, -0.0001629000000000 ] - [ 0.0002423100000000, -0.0014061700000000, -0.0003037400000000 ] - [ -0.0001942600000000, -0.0014105900000000, -0.0000961700000000 ] - [ -0.0002213600000000, 0.0014050600000000, -0.0002348900000000 ] - [ 0.0000708100000000, 0.0213380000000000, -0.0001417900000000 ] - [ 0.0054338700000000, -0.0043629700000000, 0.0033076300000000 ] - [ -0.0000196400000000, -0.0042475300000000, -0.0001971800000000 ] - [ -0.0054512000000000, -0.0043604900000000, -0.0036786500000000 ] - [ 0.0020949300000000, 0.0121409100000000, 0.0068437800000000 ] - [ -0.0000620100000000, -0.0085629100000000, 0.0024987700000000 ] - [ 0.0001074700000000, -0.0085368800000000, -0.0020748700000000 ] - [ -0.0018572000000000, 0.0111533500000000, -0.0071799300000000 ] - [ -0.0003046500000000, 0.0021967000000000, 0.0012786600000000 ] - [ 0.0000340100000000, -0.0022063800000000, 0.0006460100000000 ] - [ 0.0003196500000000, -0.0022116200000000, -0.0008338700000000 ] - [ 0.0006589200000000, 0.0021924800000000, -0.0014710100000000 ] - [ -0.0001692400000000, 0.0090466000000000, 0.0000882300000000 ] - [ 0.0031929300000000, -0.0028103200000000, -0.0022397500000000 ] - [ -0.0001748900000000, -0.0034423800000000, 0.0000907500000000 ] - [ -0.0035414200000000, -0.0028191900000000, 0.0024229300000000 ] - [ 0.0032679800000000, 0.0019751500000000, 0.0010733200000000 ] - [ 0.0011242200000000, -0.0020288700000000, 0.0007330000000000 ] - [ -0.0007625500000000, -0.0020331200000000, -0.0005404700000000 ] - [ -0.0029101800000000, 0.0019644000000000, -0.0008942400000000 ] - [ -0.0002643700000000, 0.0169865400000000, -0.0001126600000000 ] - [ -0.0075228600000000, -0.0040025400000000, -0.0016988300000000 ] - [ -0.0001821100000000, -0.0038379800000000, -0.0000944400000000 ] - [ 0.0071115500000000, -0.0039919600000000, 0.0015002600000000 ] - [ -0.0115763300000000, -0.0021711300000000, -0.0006212300000000 ] - [ -0.0015618000000000, 0.0031791800000000, 0.0003562000000000 ] - [ 0.0015548200000000, 0.0031815600000000, -0.0001401500000000 ] - [ 0.0115322000000000, -0.0021223700000000, 0.0008203900000000 ] - [ -0.0000280600000000, -0.0141969800000000, -0.0000521500000000 ] - [ 0.0043770700000000, 0.0046384500000000, -0.0054453900000000 ] - [ 0.0000009300000000, 0.0035278900000000, -0.0001120200000000 ] - [ -0.0043716200000000, 0.0046338000000000, 0.0052044300000000 ] - [ 0.0078905200000000, -0.0019289300000000, 0.0080761900000000 ] - [ 0.0010208600000000, 0.0029174400000000, 0.0011880800000000 ] - [ -0.0010086500000000, 0.0029169600000000, -0.0013885300000000 ] - [ -0.0078453300000000, -0.0018786800000000, -0.0082724800000000 ] - [ -0.0000030600000000, -0.0023500000000000, 0.0001088100000000 ] - [ -0.0008531700000000, 0.0002634000000000, -0.0002872900000000 ] - [ -0.0000041900000000, 0.0018080000000000, 0.0001070200000000 ] - [ 0.0008452600000000, 0.0002692100000000, 0.0005034900000000 ] - [ 0.0006209500000000, -0.1894067200000000, -0.0008528700000000 ] - [ 0.0007155000000000, 0.0508609400000000, -0.0019693900000000 ] - [ -0.0000004100000000, 0.0106484000000000, -0.0000046700000000 ] - [ -0.0007201100000000, 0.0500800600000000, 0.0019499000000000 ] - [ -0.0194664600000000, -0.0041361300000000, -0.0161141300000000 ] - [ -0.0015714500000000, 0.0065740000000000, -0.0023581000000000 ] - [ 0.0015675000000000, 0.0065810100000000, 0.0023408500000000 ] - [ 0.0194112500000000, -0.0040460100000000, 0.0160649300000000 ] - [ -0.0000103000000000, -0.0035248200000000, -0.0000027400000000 ] - [ -0.0012169900000000, 0.0000845200000000, 0.0012268000000000 ] - [ -0.0000043400000000, 0.0033208600000000, 0.0000044900000000 ] - [ 0.0012091600000000, 0.0001029100000000, -0.0012224400000000 ] - [ 0.0005736800000000, -0.0022500900000000, -0.0001588900000000 ] - [ 0.0004246500000000, 0.0022425400000000, -0.0000579200000000 ] - [ -0.0004204900000000, 0.0022495700000000, 0.0000549600000000 ] - [ -0.0005689500000000, -0.0022429900000000, 0.0001535800000000 ] - [ 0.0084073400000000, -0.0047285700000000, 0.0020891100000000 ] - [ 0.0023507400000000, 0.0052900400000000, -0.0001638500000000 ] - [ -0.0022156500000000, 0.0052887000000000, 0.0005873400000000 ] - [ -0.0083035300000000, -0.0046136000000000, -0.0016380500000000 ] - [ -0.0000506200000000, -0.0059578300000000, -0.0002051000000000 ] - [ -0.0002610400000000, 0.0010819000000000, -0.0014654000000000 ] - [ -0.0000577400000000, 0.0039036000000000, -0.0002179900000000 ] - [ 0.0001429400000000, 0.0010964300000000, 0.0010340100000000 ] - [ -0.0073224500000000, -0.0047066700000000, 0.0208907100000000 ] - [ -0.0010072800000000, 0.0051321200000000, 0.0023118100000000 ] - [ 0.0011123000000000, 0.0051389800000000, -0.0027228400000000 ] - [ 0.0074067300000000, -0.0046961600000000, -0.0212697100000000 ] - [ -0.0000575300000000, -0.0051199300000000, 0.0002206400000000 ] - [ 0.0005031700000000, 0.0006624700000000, 0.0003018700000000 ] - [ -0.0000555300000000, 0.0037469200000000, 0.0002174000000000 ] - [ -0.0006154000000000, 0.0006727500000000, 0.0001376900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007645600000000, 0.0000000000000000, -0.0109839800000000 ] - [ -0.0003319500000000, -0.0036360200000000, -0.0038459400000000 ] - [ -0.0001196700000000, 0.0000000000000000, -0.0005894700000000 ] - [ -0.0003319500000000, 0.0036360200000000, -0.0038459400000000 ] - [ -0.0000255700000000, -0.0003560400000000, -0.0056971400000000 ] - [ -0.0000379200000000, -0.0000752600000000, -0.0015684500000000 ] - [ -0.0000379200000000, 0.0000752600000000, -0.0015684500000000 ] - [ -0.0000255700000000, 0.0003560400000000, -0.0056971400000000 ] - [ -0.0040286500000000, 0.0000000000000000, 0.0038304200000000 ] - [ -0.0009637400000000, -0.0008234600000000, 0.0018925700000000 ] - [ -0.0001395900000000, 0.0000000000000000, 0.0008084500000000 ] - [ -0.0009637400000000, 0.0008234600000000, 0.0018925700000000 ] - [ 0.0041659300000000, 0.0010097000000000, 0.0019441500000000 ] - [ 0.0003265200000000, 0.0008504900000000, 0.0008550800000000 ] - [ 0.0003265200000000, -0.0008504900000000, 0.0008550800000000 ] - [ 0.0041659300000000, -0.0010097000000000, 0.0019441500000000 ] - [ -0.0006678400000000, 0.0000000000000000, -0.0096299500000000 ] - [ -0.0001499700000000, 0.0039758600000000, -0.0045191600000000 ] - [ 0.0003776100000000, 0.0000000000000000, -0.0008119400000000 ] - [ -0.0001499700000000, -0.0039758600000000, -0.0045191600000000 ] - [ -0.0069354900000000, 0.0167951600000000, 0.0295007100000000 ] - [ -0.0006619400000000, -0.0003852000000000, 0.0021243000000000 ] - [ -0.0006619400000000, 0.0003852000000000, 0.0021243000000000 ] - [ -0.0069354900000000, -0.0167951600000000, 0.0295007100000000 ] - [ 0.0002489800000000, 0.0000000000000000, -0.0025290600000000 ] - [ 0.0000612300000000, 0.0002559100000000, -0.0015743400000000 ] - [ -0.0000090800000000, 0.0000000000000000, -0.0007212500000000 ] - [ 0.0000612300000000, -0.0002559100000000, -0.0015743400000000 ] - [ -0.0010319500000000, -0.0011290000000000, 0.0002414100000000 ] - [ 0.0001429700000000, -0.0004806100000000, 0.0004869400000000 ] - [ 0.0001429700000000, 0.0004806100000000, 0.0004869400000000 ] - [ -0.0010319500000000, 0.0011290000000000, 0.0002414100000000 ] - [ -0.0011484200000000, 0.0000000000000000, -0.0030478600000000 ] - [ -0.0005151600000000, -0.0008513500000000, -0.0016017000000000 ] - [ -0.0000304800000000, 0.0000000000000000, -0.0004626000000000 ] - [ -0.0005151600000000, 0.0008513500000000, -0.0016017000000000 ] - [ 0.0004307300000000, -0.0004112900000000, -0.0021388600000000 ] - [ 0.0001124700000000, -0.0003428600000000, -0.0011602700000000 ] - [ 0.0001124700000000, 0.0003428600000000, -0.0011602700000000 ] - [ 0.0004307300000000, 0.0004112900000000, -0.0021388600000000 ] - [ 0.0023702400000000, 0.0000000000000000, 0.0173276700000000 ] - [ -0.0011482300000000, 0.0030997000000000, 0.0046382400000000 ] - [ -0.0001851000000000, 0.0000000000000000, 0.0008932400000000 ] - [ -0.0011482300000000, -0.0030997000000000, 0.0046382400000000 ] - [ -0.0021208400000000, 0.0054958000000000, 0.0157171300000000 ] - [ -0.0002756800000000, 0.0009961400000000, 0.0027639300000000 ] - [ -0.0002756800000000, -0.0009961400000000, 0.0027639300000000 ] - [ -0.0021208400000000, -0.0054958000000000, 0.0157171300000000 ] - [ 0.0000666600000000, 0.0004614900000000, -0.0042729500000000 ] - [ 0.0001497000000000, 0.0004601500000000, -0.0015957300000000 ] - [ 0.0001497000000000, -0.0004601500000000, -0.0015957300000000 ] - [ 0.0000666600000000, -0.0004614900000000, -0.0042729500000000 ] - [ 0.0054997500000000, 0.0000000000000000, -0.0019436100000000 ] - [ 0.0025571500000000, -0.0030760400000000, -0.0003268700000000 ] - [ 0.0001759800000000, 0.0000000000000000, 0.0004806000000000 ] - [ 0.0025571500000000, 0.0030760400000000, -0.0003268700000000 ] - [ -0.0033898400000000, 0.0015697500000000, -0.0021469000000000 ] - [ -0.0000427300000000, 0.0006218000000000, -0.0002434600000000 ] - [ -0.0000427300000000, -0.0006218000000000, -0.0002434600000000 ] - [ -0.0033898400000000, -0.0015697500000000, -0.0021469000000000 ] - [ 0.0012262300000000, 0.0000000000000000, 0.0184376600000000 ] - [ -0.0012569100000000, -0.0018469700000000, 0.0036554000000000 ] - [ -0.0000505800000000, 0.0000000000000000, 0.0006221600000000 ] - [ -0.0012569100000000, 0.0018469700000000, 0.0036554000000000 ] - [ -0.0039446300000000, -0.0009088500000000, -0.0077663800000000 ] - [ 0.0001469800000000, 0.0003290400000000, -0.0014899400000000 ] - [ 0.0001469800000000, -0.0003290400000000, -0.0014899400000000 ] - [ -0.0039446300000000, 0.0009088500000000, -0.0077663800000000 ] - [ -0.0149951400000000, 0.0000000000000000, 0.0199104800000000 ] - [ -0.0032888900000000, -0.0049177400000000, 0.0038351800000000 ] - [ -0.0002072900000000, 0.0000000000000000, 0.0002083100000000 ] - [ -0.0032888900000000, 0.0049177400000000, 0.0038351800000000 ] - [ 0.0089366200000000, 0.0071731500000000, 0.0091807700000000 ] - [ 0.0005830000000000, 0.0010674400000000, -0.0001351600000000 ] - [ 0.0005830000000000, -0.0010674400000000, -0.0001351600000000 ] - [ 0.0089366200000000, -0.0071731500000000, 0.0091807700000000 ] - [ 0.0003618100000000, 0.0000000000000000, 0.0035683000000000 ] - [ 0.0001510500000000, -0.0001233900000000, 0.0021242600000000 ] - [ 0.0001392700000000, 0.0000000000000000, 0.0009814900000000 ] - [ 0.0001510500000000, 0.0001233900000000, 0.0021242600000000 ] - [ -0.0060527600000000, 0.0000000000000000, -0.1492775800000000 ] - [ 0.0049253100000000, 0.0018828900000000, -0.0243880700000000 ] - [ -0.0001484200000000, 0.0000000000000000, -0.0020728700000000 ] - [ 0.0049253100000000, -0.0018828900000000, -0.0243880700000000 ] - [ 0.0175077000000000, -0.0159807400000000, 0.0181588400000000 ] - [ 0.0004758800000000, -0.0023440800000000, -0.0004353300000000 ] - [ 0.0004758800000000, 0.0023440800000000, -0.0004353300000000 ] - [ 0.0175077000000000, 0.0159807400000000, 0.0181588400000000 ] - [ -0.0018737800000000, 0.0000000000000000, 0.0022039700000000 ] - [ -0.0009882500000000, 0.0012223100000000, 0.0011080900000000 ] - [ -0.0002993000000000, 0.0000000000000000, 0.0003472200000000 ] - [ -0.0009882500000000, -0.0012223100000000, 0.0011080900000000 ] - [ -0.0004608800000000, 0.0001610500000000, 0.0035373600000000 ] - [ -0.0002419600000000, 0.0000579400000000, 0.0016266700000000 ] - [ -0.0002419600000000, -0.0000579400000000, 0.0016266700000000 ] - [ -0.0004608800000000, -0.0001610500000000, 0.0035373600000000 ] - [ 0.0023257400000000, 0.0051032800000000, -0.0087997700000000 ] - [ 0.0002455000000000, 0.0005334800000000, -0.0015540900000000 ] - [ 0.0002455000000000, -0.0005334800000000, -0.0015540900000000 ] - [ 0.0023257400000000, -0.0051032800000000, -0.0087997700000000 ] - [ 0.0018072000000000, 0.0000000000000000, -0.0003319700000000 ] - [ 0.0001752600000000, -0.0024635500000000, -0.0009243500000000 ] - [ 0.0000510400000000, 0.0000000000000000, -0.0003895900000000 ] - [ 0.0001752600000000, 0.0024635500000000, -0.0009243500000000 ] - [ -0.0072405900000000, 0.0063835100000000, 0.0160012100000000 ] - [ -0.0001552600000000, 0.0025168400000000, 0.0003281100000000 ] - [ -0.0001552600000000, -0.0025168400000000, 0.0003281100000000 ] - [ -0.0072405900000000, -0.0063835100000000, 0.0160012100000000 ] - [ -0.0002159400000000, 0.0000000000000000, 0.0123307500000000 ] - [ 0.0002058300000000, 0.0002507300000000, 0.0059216800000000 ] - [ 0.0001816700000000, 0.0000000000000000, 0.0019267200000000 ] - [ 0.0002058300000000, -0.0002507300000000, 0.0059216800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005364000000000, 0.0000000000000000, 0.0108271100000000 ] - [ 0.0005198400000000, 0.0036297500000000, 0.0038239500000000 ] - [ 0.0003052900000000, 0.0000000000000000, 0.0005553100000000 ] - [ 0.0005198400000000, -0.0036297500000000, 0.0038239500000000 ] - [ -0.0001507000000000, 0.0003366500000000, 0.0057576900000000 ] - [ -0.0001460900000000, 0.0000687800000000, 0.0016153300000000 ] - [ -0.0001460900000000, -0.0000687800000000, 0.0016153300000000 ] - [ -0.0001507000000000, -0.0003366500000000, 0.0057576900000000 ] - [ 0.0042236700000000, 0.0000000000000000, -0.0038036200000000 ] - [ 0.0011588200000000, 0.0008348300000000, -0.0018628700000000 ] - [ 0.0003235200000000, 0.0000000000000000, -0.0007750200000000 ] - [ 0.0011588200000000, -0.0008348300000000, -0.0018628700000000 ] - [ -0.0043801200000000, -0.0010174800000000, -0.0020084600000000 ] - [ -0.0005102900000000, -0.0008528800000000, -0.0009004900000000 ] - [ -0.0005102900000000, 0.0008528800000000, -0.0009004900000000 ] - [ -0.0043801200000000, 0.0010174800000000, -0.0020084600000000 ] - [ 0.0009184300000000, 0.0000000000000000, 0.0096012800000000 ] - [ 0.0003634700000000, -0.0040005200000000, 0.0044626600000000 ] - [ -0.0001725000000000, 0.0000000000000000, 0.0007459200000000 ] - [ 0.0003634700000000, 0.0040005200000000, 0.0044626600000000 ] - [ 0.0062680600000000, -0.0154971600000000, -0.0286758000000000 ] - [ 0.0004509500000000, 0.0003964500000000, -0.0020539000000000 ] - [ 0.0004509500000000, -0.0003964500000000, -0.0020539000000000 ] - [ 0.0062680600000000, 0.0154971600000000, -0.0286758000000000 ] - [ -0.0000504100000000, 0.0000000000000000, 0.0025936200000000 ] - [ 0.0001462900000000, -0.0002619600000000, 0.0016360400000000 ] - [ 0.0002170400000000, 0.0000000000000000, 0.0007843100000000 ] - [ 0.0001462900000000, 0.0002619600000000, 0.0016360400000000 ] - [ 0.0008384700000000, 0.0011340400000000, -0.0002822200000000 ] - [ -0.0003487300000000, 0.0004819100000000, -0.0005451400000000 ] - [ -0.0003487300000000, -0.0004819100000000, -0.0005451400000000 ] - [ 0.0008384700000000, -0.0011340400000000, -0.0002822200000000 ] - [ 0.0010899700000000, 0.0000000000000000, 0.0034539800000000 ] - [ 0.0004654600000000, 0.0008457900000000, 0.0020066000000000 ] - [ -0.0000157000000000, 0.0000000000000000, 0.0008642400000000 ] - [ 0.0004654600000000, -0.0008457900000000, 0.0020066000000000 ] - [ -0.0003823600000000, 0.0004062800000000, 0.0017521400000000 ] - [ -0.0000657800000000, 0.0003419700000000, 0.0007691300000000 ] - [ -0.0000657800000000, -0.0003419700000000, 0.0007691300000000 ] - [ -0.0003823600000000, -0.0004062800000000, 0.0017521400000000 ] - [ -0.0027069400000000, 0.0000000000000000, -0.0178790400000000 ] - [ 0.0011049900000000, -0.0031117600000000, -0.0050593200000000 ] - [ 0.0001363400000000, 0.0000000000000000, -0.0012974800000000 ] - [ 0.0011049900000000, 0.0031117600000000, -0.0050593200000000 ] - [ 0.0023243700000000, -0.0048242500000000, -0.0159593300000000 ] - [ 0.0003193400000000, -0.0009829500000000, -0.0023820000000000 ] - [ 0.0003193400000000, 0.0009829500000000, -0.0023820000000000 ] - [ 0.0023243700000000, 0.0048242500000000, -0.0159593300000000 ] - [ 0.0002795100000000, -0.0004819900000000, 0.0040954100000000 ] - [ 0.0002040800000000, -0.0004661000000000, 0.0014039800000000 ] - [ 0.0002040800000000, 0.0004661000000000, 0.0014039800000000 ] - [ 0.0002795100000000, 0.0004819900000000, 0.0040954100000000 ] - [ -0.0058259400000000, 0.0000000000000000, 0.0021278500000000 ] - [ -0.0029199000000000, 0.0030779400000000, 0.0005354900000000 ] - [ -0.0005338700000000, 0.0000000000000000, -0.0002874800000000 ] - [ -0.0029199000000000, -0.0030779400000000, 0.0005354900000000 ] - [ 0.0037687500000000, -0.0015791700000000, 0.0023327000000000 ] - [ 0.0003995600000000, -0.0006254500000000, 0.0004313000000000 ] - [ 0.0003995600000000, 0.0006254500000000, 0.0004313000000000 ] - [ 0.0037687500000000, 0.0015791700000000, 0.0023327000000000 ] - [ -0.0013166000000000, 0.0000000000000000, -0.0185439800000000 ] - [ 0.0009056400000000, 0.0018623500000000, -0.0038482900000000 ] - [ -0.0003051400000000, 0.0000000000000000, -0.0008095800000000 ] - [ 0.0009056400000000, -0.0018623500000000, -0.0038482900000000 ] - [ 0.0039866800000000, 0.0008931900000000, 0.0079606300000000 ] - [ -0.0001405600000000, -0.0003317500000000, 0.0017020900000000 ] - [ -0.0001405600000000, 0.0003317500000000, 0.0017020900000000 ] - [ 0.0039866800000000, -0.0008931900000000, 0.0079606300000000 ] - [ 0.0152349500000000, 0.0000000000000000, -0.0203719800000000 ] - [ 0.0032998200000000, 0.0049562700000000, -0.0040505000000000 ] - [ 0.0002009200000000, 0.0000000000000000, -0.0004110700000000 ] - [ 0.0032998200000000, -0.0049562700000000, -0.0040505000000000 ] - [ -0.0088376600000000, -0.0070883000000000, -0.0093510600000000 ] - [ -0.0005805900000000, -0.0010680700000000, -0.0000841800000000 ] - [ -0.0005805900000000, 0.0010680700000000, -0.0000841800000000 ] - [ -0.0088376600000000, 0.0070883000000000, -0.0093510600000000 ] - [ -0.0003806500000000, 0.0000000000000000, -0.0033668100000000 ] - [ -0.0001592800000000, 0.0001291000000000, -0.0019165300000000 ] - [ -0.0001447700000000, 0.0000000000000000, -0.0007707400000000 ] - [ -0.0001592800000000, -0.0001291000000000, -0.0019165300000000 ] - [ 0.0066739300000000, 0.0000000000000000, 0.1495130000000000 ] - [ -0.0049410700000000, -0.0020406800000000, 0.0244365700000000 ] - [ 0.0001351800000000, 0.0000000000000000, 0.0020655700000000 ] - [ -0.0049410700000000, 0.0020406800000000, 0.0244365700000000 ] - [ -0.0177226500000000, 0.0161995000000000, -0.0182873900000000 ] - [ -0.0004563900000000, 0.0023570900000000, 0.0004557400000000 ] - [ -0.0004563900000000, -0.0023570900000000, 0.0004557400000000 ] - [ -0.0177226500000000, -0.0161995000000000, -0.0182873900000000 ] - [ 0.0018424500000000, 0.0000000000000000, -0.0022184000000000 ] - [ 0.0009756700000000, -0.0012246200000000, -0.0011169700000000 ] - [ 0.0002830300000000, 0.0000000000000000, -0.0003473600000000 ] - [ 0.0009756700000000, 0.0012246200000000, -0.0011169700000000 ] - [ 0.0004863500000000, -0.0001549700000000, -0.0035532500000000 ] - [ 0.0002563000000000, -0.0000542000000000, -0.0016408000000000 ] - [ 0.0002563000000000, 0.0000542000000000, -0.0016408000000000 ] - [ 0.0004863500000000, 0.0001549700000000, -0.0035532500000000 ] - [ -0.0022726900000000, -0.0051692700000000, 0.0092695700000000 ] - [ -0.0001291000000000, -0.0005413200000000, 0.0019866200000000 ] - [ -0.0001291000000000, 0.0005413200000000, 0.0019866200000000 ] - [ -0.0022726900000000, 0.0051692700000000, 0.0092695700000000 ] - [ -0.0019198900000000, 0.0000000000000000, -0.0000677700000000 ] - [ -0.0002964300000000, 0.0024779500000000, 0.0005124900000000 ] - [ -0.0001715200000000, 0.0000000000000000, -0.0000248000000000 ] - [ -0.0002964300000000, -0.0024779500000000, 0.0005124900000000 ] - [ 0.0073167800000000, -0.0062907100000000, -0.0164721600000000 ] - [ 0.0002737000000000, -0.0025216900000000, -0.0007706300000000 ] - [ 0.0002737000000000, 0.0025216900000000, -0.0007706300000000 ] - [ 0.0073167800000000, 0.0062907100000000, -0.0164721600000000 ] - [ 0.0001010500000000, 0.0000000000000000, -0.0118972500000000 ] - [ -0.0003237300000000, -0.0002285500000000, -0.0055061400000000 ] - [ -0.0003029400000000, 0.0000000000000000, -0.0014971700000000 ] - [ -0.0003237300000000, 0.0002285500000000, -0.0055061400000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018434700000000, -0.0005511800000000, 0.0016075700000000 ] - [ -0.0018434700000000, 0.0005511800000000, 0.0016075700000000 ] - [ -0.0005189900000000, 0.0004349400000000, 0.0004516500000000 ] - [ -0.0005189900000000, -0.0004349400000000, 0.0004516500000000 ] - [ -0.0011176800000000, 0.0000000000000000, 0.0004629500000000 ] - [ -0.0007920400000000, 0.0001925400000000, 0.0002339300000000 ] - [ -0.0004683400000000, 0.0000000000000000, 0.0001670000000000 ] - [ -0.0007920400000000, -0.0001925400000000, 0.0002339300000000 ] - [ 0.0204372400000000, -0.0006109100000000, 0.0017263000000000 ] - [ 0.0204372400000000, 0.0006109100000000, 0.0017263000000000 ] - [ 0.0015875700000000, -0.0011679100000000, -0.0002425300000000 ] - [ 0.0015875700000000, 0.0011679100000000, -0.0002425300000000 ] - [ 0.0163150800000000, 0.0000000000000000, -0.0025459000000000 ] - [ 0.0040378200000000, -0.0014789900000000, 0.0007042900000000 ] - [ 0.0004648400000000, 0.0000000000000000, -0.0000406400000000 ] - [ 0.0040378200000000, 0.0014789900000000, 0.0007042900000000 ] - [ -0.0011443400000000, -0.0007950300000000, -0.0008182000000000 ] - [ -0.0011443400000000, 0.0007950300000000, -0.0008182000000000 ] - [ -0.0003185800000000, 0.0001653200000000, -0.0001830500000000 ] - [ -0.0003185800000000, -0.0001653200000000, -0.0001830500000000 ] - [ -0.0076616000000000, 0.0000000000000000, 0.0029552300000000 ] - [ -0.0033829200000000, 0.0027396300000000, 0.0015932000000000 ] - [ -0.0005196600000000, 0.0000000000000000, 0.0004553900000000 ] - [ -0.0033829200000000, -0.0027396300000000, 0.0015932000000000 ] - [ 0.0021315200000000, -0.0001755400000000, 0.0018272200000000 ] - [ 0.0021315200000000, 0.0001755400000000, 0.0018272200000000 ] - [ 0.0004243900000000, -0.0002720300000000, 0.0001817400000000 ] - [ 0.0004243900000000, 0.0002720300000000, 0.0001817400000000 ] - [ 0.0214617000000000, 0.0000000000000000, 0.0143934700000000 ] - [ 0.0035669400000000, -0.0021955400000000, -0.0009926700000000 ] - [ 0.0002952000000000, 0.0000000000000000, 0.0001188200000000 ] - [ 0.0035669400000000, 0.0021955400000000, -0.0009926700000000 ] - [ 0.0030926900000000, 0.0004717900000000, 0.0007785100000000 ] - [ 0.0030926900000000, -0.0004717900000000, 0.0007785100000000 ] - [ 0.0008992000000000, 0.0001940900000000, 0.0006353300000000 ] - [ 0.0008992000000000, -0.0001940900000000, 0.0006353300000000 ] - [ -0.0002608900000000, 0.0000000000000000, -0.0019657200000000 ] - [ 0.0000760200000000, -0.0013479300000000, -0.0012503900000000 ] - [ 0.0001493900000000, 0.0000000000000000, -0.0003839700000000 ] - [ 0.0000760200000000, 0.0013479300000000, -0.0012503900000000 ] - [ -0.0077678900000000, 0.0001046200000000, 0.0004104400000000 ] - [ -0.0077678900000000, -0.0001046200000000, 0.0004104400000000 ] - [ -0.0012709500000000, -0.0001854100000000, 0.0000265600000000 ] - [ -0.0012709500000000, 0.0001854100000000, 0.0000265600000000 ] - [ -0.0125239300000000, 0.0000000000000000, -0.0084175100000000 ] - [ -0.0017344700000000, 0.0028415300000000, -0.0021207700000000 ] - [ -0.0000829100000000, 0.0000000000000000, -0.0003348200000000 ] - [ -0.0017344700000000, -0.0028415300000000, -0.0021207700000000 ] - [ 0.0009776200000000, 0.0000000000000000, -0.0008950300000000 ] - [ 0.0007126900000000, 0.0002829100000000, -0.0004530900000000 ] - [ 0.0004276100000000, 0.0000000000000000, -0.0001259900000000 ] - [ 0.0007126900000000, -0.0002829100000000, -0.0004530900000000 ] - [ -0.0041921800000000, 0.0010618800000000, -0.0021063000000000 ] - [ -0.0041921800000000, -0.0010618800000000, -0.0021063000000000 ] - [ -0.0010355900000000, -0.0002964100000000, -0.0001733400000000 ] - [ -0.0010355900000000, 0.0002964100000000, -0.0001733400000000 ] - [ -0.0032292600000000, 0.0000000000000000, 0.0018581300000000 ] - [ -0.0012312700000000, -0.0010636200000000, 0.0008580800000000 ] - [ -0.0001634800000000, 0.0000000000000000, 0.0000197700000000 ] - [ -0.0012312700000000, 0.0010636200000000, 0.0008580800000000 ] - [ 0.0164637300000000, 0.0007674500000000, -0.0053400600000000 ] - [ 0.0164637300000000, -0.0007674500000000, -0.0053400600000000 ] - [ 0.0017161600000000, 0.0010482000000000, -0.0008620600000000 ] - [ 0.0017161600000000, -0.0010482000000000, -0.0008620600000000 ] - [ 0.0354145400000000, 0.0000000000000000, 0.0061951200000000 ] - [ 0.0051756400000000, 0.0043730400000000, 0.0016215400000000 ] - [ 0.0006254900000000, 0.0000000000000000, 0.0001530500000000 ] - [ 0.0051756400000000, -0.0043730400000000, 0.0016215400000000 ] - [ -0.0010986500000000, 0.0030954000000000, 0.0059977800000000 ] - [ -0.0010986500000000, -0.0030954000000000, 0.0059977800000000 ] - [ -0.0008967400000000, -0.0003659400000000, 0.0003710800000000 ] - [ -0.0008967400000000, 0.0003659400000000, 0.0003710800000000 ] - [ 0.0015823500000000, 0.0000000000000000, -0.0214437200000000 ] - [ -0.0006099100000000, -0.0036645500000000, -0.0044724800000000 ] - [ -0.0003795700000000, 0.0000000000000000, -0.0004187500000000 ] - [ -0.0006099100000000, 0.0036645500000000, -0.0044724800000000 ] - [ 0.0010631100000000, -0.0003253100000000, 0.0000667900000000 ] - [ 0.0010631100000000, 0.0003253100000000, 0.0000667900000000 ] - [ 0.0005008900000000, 0.0002920400000000, 0.0000590000000000 ] - [ 0.0005008900000000, -0.0002920400000000, 0.0000590000000000 ] - [ 0.0204547200000000, 0.0082811300000000, 0.0023174600000000 ] - [ 0.0204547200000000, -0.0082811300000000, 0.0023174600000000 ] - [ 0.0008147300000000, -0.0022791200000000, 0.0001926200000000 ] - [ 0.0008147300000000, 0.0022791200000000, 0.0001926200000000 ] - [ 0.0088499500000000, 0.0000000000000000, 0.0018359300000000 ] - [ 0.0030247600000000, -0.0001900400000000, 0.0002257000000000 ] - [ 0.0007673000000000, 0.0000000000000000, 0.0001058800000000 ] - [ 0.0030247600000000, 0.0001900400000000, 0.0002257000000000 ] - [ 0.0004508900000000, -0.0073505500000000, 0.0072767700000000 ] - [ 0.0004508900000000, 0.0073505500000000, 0.0072767700000000 ] - [ -0.0001390400000000, 0.0010598900000000, 0.0002121400000000 ] - [ -0.0001390400000000, -0.0010598900000000, 0.0002121400000000 ] - [ -0.0020487500000000, 0.0000000000000000, 0.0001678100000000 ] - [ -0.0012421200000000, 0.0005552000000000, -0.0002595400000000 ] - [ -0.0005450000000000, 0.0000000000000000, -0.0002398600000000 ] - [ -0.0012421200000000, -0.0005552000000000, -0.0002595400000000 ] - [ -0.1325385400000000, 0.0000000000000000, 0.0179268800000000 ] - [ -0.0220233400000000, -0.0003566800000000, 0.0069793700000000 ] - [ -0.0015164800000000, 0.0000000000000000, 0.0007429400000000 ] - [ -0.0220233400000000, 0.0003566800000000, 0.0069793700000000 ] - [ -0.0029334300000000, -0.0030019100000000, -0.0195146400000000 ] - [ -0.0029334300000000, 0.0030019100000000, -0.0195146400000000 ] - [ -0.0002311000000000, 0.0012679800000000, -0.0007857900000000 ] - [ -0.0002311000000000, -0.0012679800000000, -0.0007857900000000 ] - [ 0.0048088500000000, 0.0000000000000000, -0.0018135500000000 ] - [ 0.0027502200000000, 0.0003978000000000, -0.0010213400000000 ] - [ 0.0009485600000000, 0.0000000000000000, -0.0003863100000000 ] - [ 0.0027502200000000, -0.0003978000000000, -0.0010213400000000 ] - [ 0.0000195200000000, 0.0002310600000000, -0.0000257800000000 ] - [ 0.0000195200000000, -0.0002310600000000, -0.0000257800000000 ] - [ -0.0000096100000000, -0.0001567000000000, -0.0000063000000000 ] - [ -0.0000096100000000, 0.0001567000000000, -0.0000063000000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020257600000000, 0.0005592300000000, -0.0016595200000000 ] - [ 0.0020257600000000, -0.0005592300000000, -0.0016595200000000 ] - [ 0.0007034900000000, -0.0004372900000000, -0.0004986200000000 ] - [ 0.0007034900000000, 0.0004372900000000, -0.0004986200000000 ] - [ 0.0009285500000000, 0.0000000000000000, -0.0004222000000000 ] - [ 0.0006071900000000, -0.0001960900000000, -0.0001916200000000 ] - [ 0.0002826700000000, 0.0000000000000000, -0.0001226800000000 ] - [ 0.0006071900000000, 0.0001960900000000, -0.0001916200000000 ] - [ -0.0194619000000000, -0.0002304500000000, -0.0018841800000000 ] - [ -0.0194619000000000, 0.0002304500000000, -0.0018841800000000 ] - [ -0.0013979200000000, 0.0011783300000000, 0.0002898100000000 ] - [ -0.0013979200000000, -0.0011783300000000, 0.0002898100000000 ] - [ -0.0166011800000000, 0.0000000000000000, 0.0025802300000000 ] - [ -0.0042242900000000, 0.0014907600000000, -0.0007445900000000 ] - [ -0.0006572400000000, 0.0000000000000000, -0.0000061700000000 ] - [ -0.0042242900000000, -0.0014907600000000, -0.0007445900000000 ] - [ 0.0013515600000000, 0.0008106700000000, 0.0007712800000000 ] - [ 0.0013515600000000, -0.0008106700000000, 0.0007712800000000 ] - [ 0.0005250200000000, -0.0001699300000000, 0.0001235400000000 ] - [ 0.0005250200000000, 0.0001699300000000, 0.0001235400000000 ] - [ 0.0074534600000000, 0.0000000000000000, -0.0029144500000000 ] - [ 0.0031731500000000, -0.0027585900000000, -0.0015366500000000 ] - [ 0.0003112000000000, 0.0000000000000000, -0.0003905700000000 ] - [ 0.0031731500000000, 0.0027585900000000, -0.0015366500000000 ] - [ -0.0019128600000000, 0.0001607500000000, -0.0017830900000000 ] - [ -0.0019128600000000, -0.0001607500000000, -0.0017830900000000 ] - [ -0.0002167000000000, 0.0002746100000000, -0.0001171300000000 ] - [ -0.0002167000000000, -0.0002746100000000, -0.0001171300000000 ] - [ -0.0216451100000000, 0.0000000000000000, -0.0138840700000000 ] - [ -0.0037719000000000, 0.0021953100000000, 0.0009173900000000 ] - [ -0.0005003900000000, 0.0000000000000000, -0.0001795300000000 ] - [ -0.0037719000000000, -0.0021953100000000, 0.0009173900000000 ] - [ -0.0031538200000000, -0.0004728600000000, -0.0003855100000000 ] - [ -0.0031538200000000, 0.0004728600000000, -0.0003855100000000 ] - [ -0.0009478600000000, -0.0001924200000000, -0.0002404300000000 ] - [ -0.0009478600000000, 0.0001924200000000, -0.0002404300000000 ] - [ 0.0003271700000000, 0.0000000000000000, 0.0015841100000000 ] - [ -0.0000221600000000, 0.0013528500000000, 0.0008565200000000 ] - [ -0.0000991400000000, 0.0000000000000000, -0.0000130500000000 ] - [ -0.0000221600000000, -0.0013528500000000, 0.0008565200000000 ] - [ 0.0077118300000000, -0.0000711400000000, -0.0007882700000000 ] - [ 0.0077118300000000, 0.0000711400000000, -0.0007882700000000 ] - [ 0.0012251600000000, 0.0001795000000000, -0.0004213700000000 ] - [ 0.0012251600000000, -0.0001795000000000, -0.0004213700000000 ] - [ 0.0127333100000000, 0.0000000000000000, 0.0089624100000000 ] - [ 0.0017762400000000, -0.0028587600000000, 0.0025250800000000 ] - [ 0.0001293300000000, 0.0000000000000000, 0.0007319700000000 ] - [ 0.0017762400000000, 0.0028587600000000, 0.0025250800000000 ] - [ -0.0006411200000000, 0.0000000000000000, 0.0006960200000000 ] - [ -0.0003642500000000, -0.0002818600000000, 0.0002627900000000 ] - [ -0.0000759900000000, 0.0000000000000000, -0.0000646400000000 ] - [ -0.0003642500000000, 0.0002818600000000, 0.0002627900000000 ] - [ 0.0038401300000000, -0.0010434500000000, 0.0022686200000000 ] - [ 0.0038401300000000, 0.0010434500000000, 0.0022686200000000 ] - [ 0.0006846000000000, 0.0002928700000000, 0.0003630200000000 ] - [ 0.0006846000000000, -0.0002928700000000, 0.0003630200000000 ] - [ 0.0036332800000000, 0.0000000000000000, -0.0016571000000000 ] - [ 0.0016097700000000, 0.0010744100000000, -0.0006784600000000 ] - [ 0.0005258400000000, 0.0000000000000000, 0.0001661300000000 ] - [ 0.0016097700000000, -0.0010744100000000, -0.0006784600000000 ] - [ -0.0174070000000000, -0.0015361900000000, 0.0054728800000000 ] - [ -0.0174070000000000, 0.0015361900000000, 0.0054728800000000 ] - [ -0.0020762300000000, -0.0010421200000000, 0.0006705500000000 ] - [ -0.0020762300000000, 0.0010421200000000, 0.0006705500000000 ] - [ -0.0348833700000000, 0.0000000000000000, -0.0058665000000000 ] - [ -0.0051715500000000, -0.0043411100000000, -0.0014074300000000 ] - [ -0.0006272100000000, 0.0000000000000000, 0.0000586400000000 ] - [ -0.0051715500000000, 0.0043411100000000, -0.0014074300000000 ] - [ 0.0011634600000000, -0.0030907700000000, -0.0062343500000000 ] - [ 0.0011634600000000, 0.0030907700000000, -0.0062343500000000 ] - [ 0.0008985100000000, 0.0003649200000000, -0.0005840500000000 ] - [ 0.0008985100000000, -0.0003649200000000, -0.0005840500000000 ] - [ -0.0015096600000000, 0.0000000000000000, 0.0213390300000000 ] - [ 0.0006229900000000, 0.0036711800000000, 0.0042601000000000 ] - [ 0.0003899600000000, 0.0000000000000000, 0.0002047300000000 ] - [ 0.0006229900000000, -0.0036711800000000, 0.0042601000000000 ] - [ -0.0010813100000000, 0.0003239700000000, 0.0001457800000000 ] - [ -0.0010813100000000, -0.0003239700000000, 0.0001457800000000 ] - [ -0.0005099500000000, -0.0002922900000000, 0.0001558500000000 ] - [ -0.0005099500000000, 0.0002922900000000, 0.0001558500000000 ] - [ -0.0205553400000000, -0.0084322800000000, -0.0022886000000000 ] - [ -0.0205553400000000, 0.0084322800000000, -0.0022886000000000 ] - [ -0.0008081900000000, 0.0022865800000000, -0.0001951500000000 ] - [ -0.0008081900000000, -0.0022865800000000, -0.0001951500000000 ] - [ -0.0089138200000000, 0.0000000000000000, -0.0018836900000000 ] - [ -0.0030290800000000, 0.0002150000000000, -0.0002368900000000 ] - [ -0.0007671100000000, 0.0000000000000000, -0.0001068600000000 ] - [ -0.0030290800000000, -0.0002150000000000, -0.0002368900000000 ] - [ -0.0004852800000000, 0.0073791500000000, -0.0072705900000000 ] - [ -0.0004852800000000, -0.0073791500000000, -0.0072705900000000 ] - [ 0.0001302600000000, -0.0010598900000000, -0.0002075200000000 ] - [ 0.0001302600000000, 0.0010598900000000, -0.0002075200000000 ] - [ 0.0020585900000000, 0.0000000000000000, -0.0001543700000000 ] - [ 0.0012501400000000, -0.0005645100000000, 0.0002613200000000 ] - [ 0.0005494200000000, 0.0000000000000000, 0.0002343800000000 ] - [ 0.0012501400000000, 0.0005645100000000, 0.0002613200000000 ] - [ 0.1319415000000000, 0.0000000000000000, -0.0186054100000000 ] - [ 0.0221204100000000, 0.0002329800000000, -0.0065434800000000 ] - [ 0.0016292900000000, 0.0000000000000000, -0.0003071400000000 ] - [ 0.0221204100000000, -0.0002329800000000, -0.0065434800000000 ] - [ 0.0027007800000000, 0.0030351800000000, 0.0190255100000000 ] - [ 0.0027007800000000, -0.0030351800000000, 0.0190255100000000 ] - [ 0.0001175100000000, -0.0012760400000000, 0.0003564500000000 ] - [ 0.0001175100000000, 0.0012760400000000, 0.0003564500000000 ] - [ -0.0047002400000000, 0.0000000000000000, 0.0014108300000000 ] - [ -0.0026420500000000, -0.0003858000000000, 0.0005936300000000 ] - [ -0.0008448800000000, 0.0000000000000000, -0.0000488500000000 ] - [ -0.0026420500000000, 0.0003858000000000, 0.0005936300000000 ] - [ -0.0001143300000000, -0.0002316500000000, 0.0004606900000000 ] - [ -0.0001143300000000, 0.0002316500000000, 0.0004606900000000 ] - [ -0.0000975700000000, 0.0001560200000000, 0.0004460700000000 ] - [ -0.0000975700000000, -0.0001560200000000, 0.0004460700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010445600000000, 0.0019018200000000, 0.0013768100000000 ] - [ 0.0012220500000000, 0.0019087300000000, -0.0014186900000000 ] - [ 0.0008613400000000, -0.0019158900000000, -0.0007140100000000 ] - [ -0.0006748500000000, -0.0019207300000000, 0.0006696700000000 ] - [ -0.0000918300000000, 0.0016543800000000, 0.0000205700000000 ] - [ -0.0003236600000000, -0.0000777900000000, -0.0005189900000000 ] - [ -0.0000929600000000, -0.0014910200000000, 0.0000209300000000 ] - [ 0.0001392700000000, -0.0000839000000000, 0.0005605900000000 ] - [ 0.0004564700000000, 0.0147787400000000, -0.0043248700000000 ] - [ 0.0005901400000000, 0.0158326000000000, 0.0041433000000000 ] - [ -0.0013762900000000, -0.0080317200000000, 0.0008365000000000 ] - [ 0.0015402400000000, -0.0080086100000000, -0.0007848500000000 ] - [ -0.0000961700000000, 0.0199682000000000, 0.0000714800000000 ] - [ 0.0004417400000000, -0.0045914400000000, 0.0064979500000000 ] - [ -0.0000896400000000, -0.0039453000000000, -0.0000155800000000 ] - [ -0.0006337900000000, -0.0045764500000000, -0.0064815400000000 ] - [ 0.0000739900000000, 0.0017466900000000, -0.0004675700000000 ] - [ 0.0001298600000000, 0.0017560700000000, 0.0004004300000000 ] - [ 0.0001600500000000, -0.0017502000000000, 0.0004659400000000 ] - [ 0.0000486900000000, -0.0017550100000000, -0.0005286700000000 ] - [ -0.0000978700000000, 0.0078766000000000, 0.0000329300000000 ] - [ 0.0021390300000000, -0.0022615200000000, -0.0012682000000000 ] - [ -0.0001025100000000, -0.0031816200000000, 0.0000321500000000 ] - [ -0.0023525800000000, -0.0022763400000000, 0.0013349100000000 ] - [ -0.0016290700000000, 0.0019146600000000, -0.0036896000000000 ] - [ 0.0018471200000000, 0.0019362600000000, 0.0037466500000000 ] - [ 0.0003118800000000, -0.0019039800000000, 0.0015347300000000 ] - [ -0.0001024000000000, -0.0019085500000000, -0.0014544300000000 ] - [ -0.0001922700000000, 0.0132452900000000, -0.0001507700000000 ] - [ -0.0032922100000000, -0.0037763500000000, -0.0078412300000000 ] - [ -0.0001062800000000, -0.0035492600000000, -0.0000386200000000 ] - [ 0.0030630500000000, -0.0037703800000000, 0.0077217100000000 ] - [ 0.0001227100000000, 0.0021516300000000, 0.0020662700000000 ] - [ -0.0001761700000000, 0.0021698700000000, -0.0016578700000000 ] - [ -0.0001080800000000, -0.0021398700000000, -0.0010569400000000 ] - [ 0.0000667900000000, -0.0021455400000000, 0.0014504400000000 ] - [ 0.0000258200000000, 0.0025076700000000, -0.0001961700000000 ] - [ -0.0003242300000000, 0.0001387700000000, -0.0006141900000000 ] - [ 0.0000214300000000, -0.0026311400000000, -0.0002030500000000 ] - [ 0.0003689600000000, 0.0001194100000000, 0.0002149600000000 ] - [ 0.0016950900000000, 0.0025242700000000, -0.0030269700000000 ] - [ -0.0017451000000000, 0.0025319600000000, 0.0026336900000000 ] - [ -0.0004293900000000, -0.0025346400000000, 0.0008057500000000 ] - [ 0.0003814200000000, -0.0025388900000000, -0.0012003000000000 ] - [ -0.0000049600000000, 0.0085154800000000, 0.0002012900000000 ] - [ 0.0023466200000000, -0.0021864800000000, 0.0024688500000000 ] - [ 0.0000253700000000, -0.0031436600000000, 0.0002006000000000 ] - [ -0.0022888300000000, -0.0021946300000000, -0.0020593400000000 ] - [ 0.0001729100000000, 0.0019193200000000, -0.0001008200000000 ] - [ 0.0008024900000000, -0.0001013200000000, 0.0003561600000000 ] - [ 0.0001795300000000, -0.0016953200000000, -0.0000913700000000 ] - [ -0.0004473200000000, -0.0001123300000000, -0.0005460400000000 ] - [ 0.0012442400000000, 0.0022050200000000, 0.0017271200000000 ] - [ -0.0015909800000000, 0.0022165400000000, -0.0015498100000000 ] - [ -0.0009147800000000, -0.0022340300000000, -0.0009827600000000 ] - [ 0.0005514500000000, -0.0022381100000000, 0.0011659900000000 ] - [ 0.0001830700000000, 0.0059928200000000, 0.0000910700000000 ] - [ -0.0010402100000000, -0.0012829600000000, 0.0021931400000000 ] - [ 0.0001736100000000, -0.0031958200000000, 0.0000980100000000 ] - [ 0.0014037500000000, -0.0013091500000000, -0.0020149200000000 ] - [ -0.0005449800000000, 0.0187001600000000, -0.0022343600000000 ] - [ -0.0007500400000000, 0.0198998900000000, 0.0025491200000000 ] - [ 0.0016604500000000, -0.0080991000000000, -0.0008953400000000 ] - [ -0.0019946400000000, -0.0080742200000000, 0.0006997800000000 ] - [ -0.0000655400000000, -0.0149402600000000, 0.0001091300000000 ] - [ 0.0055312800000000, 0.0045665600000000, 0.0024450000000000 ] - [ 0.0000077100000000, 0.0035762000000000, 0.0001089100000000 ] - [ -0.0054902300000000, 0.0045571900000000, -0.0022290600000000 ] - [ 0.0025547200000000, -0.0019325300000000, 0.0050450400000000 ] - [ -0.0025467100000000, -0.0019900700000000, -0.0052644200000000 ] - [ -0.0008358500000000, 0.0025621800000000, -0.0012522700000000 ] - [ 0.0008215500000000, 0.0025624100000000, 0.0010318200000000 ] - [ 0.0000484700000000, -0.0143265500000000, -0.0001559700000000 ] - [ -0.0017849200000000, 0.0043918000000000, 0.0063216900000000 ] - [ 0.0000005400000000, 0.0031600600000000, -0.0000998800000000 ] - [ 0.0017710500000000, 0.0043891100000000, -0.0065094300000000 ] - [ -0.0004089000000000, -0.0012546200000000, 0.0005974000000000 ] - [ 0.0004009800000000, -0.0012599500000000, -0.0003818800000000 ] - [ 0.0002243000000000, 0.0012605900000000, -0.0002840100000000 ] - [ -0.0002266100000000, 0.0012671200000000, 0.0004962100000000 ] - [ 0.0176139300000000, -0.0046533300000000, 0.0051210200000000 ] - [ -0.0176393800000000, -0.0046888900000000, -0.0051511100000000 ] - [ -0.0018021500000000, 0.0052852600000000, -0.0005422300000000 ] - [ 0.0017838900000000, 0.0052946600000000, 0.0005316800000000 ] - [ 0.0000093800000000, -0.0059582100000000, 0.0000072100000000 ] - [ 0.0004023900000000, 0.0010828500000000, -0.0024704700000000 ] - [ 0.0000021000000000, 0.0039041100000000, 0.0000014400000000 ] - [ -0.0004028700000000, 0.0010971700000000, 0.0024732000000000 ] - [ -0.0026005400000000, -0.0046542000000000, -0.0063385100000000 ] - [ 0.0025871300000000, -0.0047501300000000, 0.0063400700000000 ] - [ 0.0009104000000000, 0.0051362000000000, 0.0025324300000000 ] - [ -0.0009061400000000, 0.0051362900000000, -0.0025000700000000 ] - [ -0.0000002100000000, -0.0051219000000000, -0.0000020700000000 ] - [ -0.0001861800000000, 0.0006568500000000, -0.0002471700000000 ] - [ 0.0000007400000000, 0.0037467800000000, -0.0000063300000000 ] - [ 0.0001891800000000, 0.0006805800000000, 0.0002358900000000 ] - [ 0.0003003000000000, -0.1555293600000000, 0.0001096800000000 ] - [ 0.0003468400000000, 0.0485684800000000, 0.0000636200000000 ] - [ 0.0000563500000000, 0.0093713900000000, 0.0002131500000000 ] - [ -0.0002438500000000, 0.0478108500000000, 0.0003566000000000 ] - [ -0.0030780200000000, -0.0042985900000000, 0.0242819100000000 ] - [ 0.0029582100000000, -0.0044243600000000, -0.0248104600000000 ] - [ 0.0012245500000000, 0.0061203600000000, -0.0032213300000000 ] - [ -0.0013209400000000, 0.0061181400000000, 0.0027714800000000 ] - [ 0.0000555500000000, -0.0042407600000000, -0.0002108800000000 ] - [ -0.0003336900000000, 0.0003950500000000, 0.0022346600000000 ] - [ 0.0000579200000000, 0.0034347000000000, -0.0002108700000000 ] - [ 0.0004489200000000, 0.0004060400000000, -0.0026596500000000 ] - [ 0.0001765600000000, -0.0015708800000000, -0.0001706100000000 ] - [ -0.0002866800000000, -0.0015807800000000, 0.0006006500000000 ] - [ -0.0002158700000000, 0.0015735300000000, 0.0003194900000000 ] - [ 0.0000983400000000, 0.0015833400000000, 0.0001076600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0015886200000000, 0.0014853900000000, -0.0021637700000000 ] - [ 0.0015886200000000, -0.0014853900000000, -0.0021637700000000 ] - [ 0.0001090600000000, -0.0007603800000000, -0.0006669800000000 ] - [ 0.0001090600000000, 0.0007603800000000, -0.0006669800000000 ] - [ -0.0006279100000000, 0.0000000000000000, -0.0023824800000000 ] - [ -0.0003643600000000, -0.0000625200000000, -0.0015201800000000 ] - [ -0.0001880400000000, 0.0000000000000000, -0.0006563400000000 ] - [ -0.0003643600000000, 0.0000625200000000, -0.0015201800000000 ] - [ 0.0027631500000000, -0.0059493700000000, 0.0179088100000000 ] - [ 0.0027631500000000, 0.0059493700000000, 0.0179088100000000 ] - [ -0.0004333900000000, 0.0004288200000000, 0.0018518600000000 ] - [ -0.0004333900000000, -0.0004288200000000, 0.0018518600000000 ] - [ 0.0039698700000000, 0.0000000000000000, 0.0373584900000000 ] - [ -0.0005525100000000, 0.0065605000000000, 0.0014372000000000 ] - [ -0.0004346400000000, 0.0000000000000000, 0.0004828700000000 ] - [ -0.0005525100000000, -0.0065605000000000, 0.0014372000000000 ] - [ -0.0000623000000000, -0.0009578100000000, -0.0018803600000000 ] - [ -0.0000623000000000, 0.0009578100000000, -0.0018803600000000 ] - [ 0.0005057700000000, 0.0003956800000000, -0.0007737000000000 ] - [ 0.0005057700000000, -0.0003956800000000, -0.0007737000000000 ] - [ 0.0016822300000000, 0.0000000000000000, 0.0025120800000000 ] - [ 0.0004608800000000, -0.0007316000000000, 0.0014858500000000 ] - [ -0.0002207700000000, 0.0000000000000000, 0.0008115400000000 ] - [ 0.0004608800000000, 0.0007316000000000, 0.0014858500000000 ] - [ -0.0000898600000000, -0.0024850900000000, -0.0092350300000000 ] - [ -0.0000898600000000, 0.0024850900000000, -0.0092350300000000 ] - [ -0.0001449900000000, 0.0001433300000000, -0.0020330500000000 ] - [ -0.0001449900000000, -0.0001433300000000, -0.0020330500000000 ] - [ 0.0042876800000000, 0.0000000000000000, 0.0247028100000000 ] - [ -0.0005669500000000, -0.0051239900000000, 0.0034415600000000 ] - [ 0.0001877000000000, 0.0000000000000000, 0.0010659700000000 ] - [ -0.0005669500000000, 0.0051239900000000, 0.0034415600000000 ] - [ 0.0020434600000000, 0.0030212800000000, -0.0072318100000000 ] - [ 0.0020434600000000, -0.0030212800000000, -0.0072318100000000 ] - [ 0.0001858100000000, -0.0005404600000000, -0.0010700000000000 ] - [ 0.0001858100000000, 0.0005404600000000, -0.0010700000000000 ] - [ -0.0011851100000000, 0.0000000000000000, -0.0084828400000000 ] - [ -0.0003965500000000, -0.0035402600000000, -0.0048029900000000 ] - [ -0.0000921900000000, 0.0000000000000000, -0.0013570800000000 ] - [ -0.0003965500000000, 0.0035402600000000, -0.0048029900000000 ] - [ 0.0019892000000000, -0.0005271200000000, 0.0022623700000000 ] - [ 0.0019892000000000, 0.0005271200000000, 0.0022623700000000 ] - [ 0.0003306900000000, 0.0004471100000000, 0.0005169600000000 ] - [ 0.0003306900000000, -0.0004471100000000, 0.0005169600000000 ] - [ -0.0090475600000000, 0.0000000000000000, 0.0037220800000000 ] - [ -0.0001512600000000, 0.0006257700000000, 0.0031543300000000 ] - [ 0.0000013900000000, 0.0000000000000000, 0.0009181200000000 ] - [ -0.0001512600000000, -0.0006257700000000, 0.0031543300000000 ] - [ -0.0009583800000000, 0.0000000000000000, -0.0048842400000000 ] - [ 0.0000320100000000, 0.0006854300000000, -0.0025539700000000 ] - [ 0.0001987100000000, 0.0000000000000000, -0.0008844000000000 ] - [ 0.0000320100000000, -0.0006854300000000, -0.0025539700000000 ] - [ -0.0050545800000000, 0.0026376000000000, 0.0006359100000000 ] - [ -0.0050545800000000, -0.0026376000000000, 0.0006359100000000 ] - [ -0.0004391800000000, -0.0006441500000000, 0.0007449400000000 ] - [ -0.0004391800000000, 0.0006441500000000, 0.0007449400000000 ] - [ 0.0062005300000000, 0.0000000000000000, -0.0037663200000000 ] - [ 0.0032341100000000, 0.0039484500000000, -0.0020921400000000 ] - [ 0.0008079200000000, 0.0000000000000000, -0.0005526800000000 ] - [ 0.0032341100000000, -0.0039484500000000, -0.0020921400000000 ] - [ -0.0040222200000000, -0.0009077400000000, 0.0185982600000000 ] - [ -0.0040222200000000, 0.0009077400000000, 0.0185982600000000 ] - [ -0.0005132300000000, -0.0007873100000000, 0.0013748400000000 ] - [ -0.0005132300000000, 0.0007873100000000, 0.0013748400000000 ] - [ 0.0055472400000000, 0.0000000000000000, -0.0118580300000000 ] - [ -0.0010137300000000, -0.0006206200000000, -0.0031395200000000 ] - [ 0.0000325200000000, 0.0000000000000000, -0.0009241300000000 ] - [ -0.0010137300000000, 0.0006206200000000, -0.0031395200000000 ] - [ 0.0088423400000000, 0.0085944500000000, 0.0068540400000000 ] - [ 0.0088423400000000, -0.0085944500000000, 0.0068540400000000 ] - [ 0.0008420700000000, -0.0010359600000000, 0.0003935400000000 ] - [ 0.0008420700000000, 0.0010359600000000, 0.0003935400000000 ] - [ -0.0219992200000000, 0.0000000000000000, 0.0228928400000000 ] - [ -0.0016611300000000, 0.0035741800000000, 0.0014119100000000 ] - [ -0.0001677900000000, 0.0000000000000000, -0.0002801400000000 ] - [ -0.0016611300000000, -0.0035741800000000, 0.0014119100000000 ] - [ 0.0001071000000000, 0.0001355300000000, 0.0042163000000000 ] - [ 0.0001071000000000, -0.0001355300000000, 0.0042163000000000 ] - [ 0.0002958700000000, -0.0000645700000000, 0.0018669200000000 ] - [ 0.0002958700000000, 0.0000645700000000, 0.0018669200000000 ] - [ -0.0048747500000000, 0.0018692300000000, -0.0090071700000000 ] - [ -0.0048747500000000, -0.0018692300000000, -0.0090071700000000 ] - [ -0.0004777400000000, 0.0003688200000000, -0.0017617600000000 ] - [ -0.0004777400000000, -0.0003688200000000, -0.0017617600000000 ] - [ -0.0001811200000000, 0.0000000000000000, -0.0001240400000000 ] - [ -0.0014510500000000, -0.0012496600000000, -0.0007102400000000 ] - [ -0.0005120300000000, 0.0000000000000000, -0.0001801400000000 ] - [ -0.0014510500000000, 0.0012496600000000, -0.0007102400000000 ] - [ 0.0076489800000000, -0.0211567000000000, 0.0162877100000000 ] - [ 0.0076489800000000, 0.0211567000000000, 0.0162877100000000 ] - [ 0.0001658500000000, 0.0025209300000000, 0.0005386600000000 ] - [ 0.0001658500000000, -0.0025209300000000, 0.0005386600000000 ] - [ -0.0009784800000000, 0.0000000000000000, 0.0121236500000000 ] - [ -0.0003262800000000, -0.0000701500000000, 0.0057185100000000 ] - [ -0.0002032100000000, 0.0000000000000000, 0.0017148800000000 ] - [ -0.0003262800000000, 0.0000701500000000, 0.0057185100000000 ] - [ 0.0179194500000000, 0.0000000000000000, -0.1728110500000000 ] - [ 0.0068007300000000, 0.0000390700000000, -0.0139525500000000 ] - [ 0.0005802200000000, 0.0000000000000000, -0.0019788400000000 ] - [ 0.0068007300000000, -0.0000390700000000, -0.0139525500000000 ] - [ -0.0192008700000000, 0.0244005400000000, 0.0172687100000000 ] - [ -0.0192008700000000, -0.0244005400000000, 0.0172687100000000 ] - [ -0.0006281600000000, -0.0029928200000000, 0.0001944600000000 ] - [ -0.0006281600000000, 0.0029928200000000, 0.0001944600000000 ] - [ 0.0016803600000000, 0.0000000000000000, 0.0019004100000000 ] - [ 0.0008714600000000, 0.0024533900000000, 0.0003815500000000 ] - [ 0.0002289500000000, 0.0000000000000000, -0.0001898600000000 ] - [ 0.0008714600000000, -0.0024533900000000, 0.0003815500000000 ] - [ 0.0001792500000000, 0.0003822800000000, 0.0047457400000000 ] - [ 0.0001792500000000, -0.0003822800000000, 0.0047457400000000 ] - [ 0.0001645200000000, -0.0001043500000000, 0.0018577100000000 ] - [ 0.0001645200000000, 0.0001043500000000, 0.0018577100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0013951700000000, -0.0014714300000000, 0.0021319900000000 ] - [ -0.0013951700000000, 0.0014714300000000, 0.0021319900000000 ] - [ 0.0000744600000000, 0.0007592500000000, 0.0006316400000000 ] - [ 0.0000744600000000, -0.0007592500000000, 0.0006316400000000 ] - [ 0.0004381700000000, 0.0000000000000000, 0.0024306400000000 ] - [ 0.0001766500000000, 0.0000573400000000, 0.0015661900000000 ] - [ -0.0000006600000000, 0.0000000000000000, 0.0007039400000000 ] - [ 0.0001766500000000, -0.0000573400000000, 0.0015661900000000 ] - [ -0.0026225400000000, 0.0060586900000000, -0.0180115400000000 ] - [ -0.0026225400000000, -0.0060586900000000, -0.0180115400000000 ] - [ 0.0006276200000000, -0.0004105500000000, -0.0018192600000000 ] - [ 0.0006276200000000, 0.0004105500000000, -0.0018192600000000 ] - [ -0.0042957200000000, 0.0000000000000000, -0.0412186900000000 ] - [ 0.0003527700000000, -0.0065996700000000, -0.0015162900000000 ] - [ 0.0002476100000000, 0.0000000000000000, -0.0005375100000000 ] - [ 0.0003527700000000, 0.0065996700000000, -0.0015162900000000 ] - [ 0.0002744500000000, 0.0009602800000000, 0.0018054200000000 ] - [ 0.0002744500000000, -0.0009602800000000, 0.0018054200000000 ] - [ -0.0003003900000000, -0.0003964000000000, 0.0007036600000000 ] - [ -0.0003003900000000, 0.0003964000000000, 0.0007036600000000 ] - [ -0.0019122100000000, 0.0000000000000000, -0.0024174800000000 ] - [ -0.0006868200000000, 0.0007442300000000, -0.0014059800000000 ] - [ 0.0000091600000000, 0.0000000000000000, -0.0007403400000000 ] - [ -0.0006868200000000, -0.0007442300000000, -0.0014059800000000 ] - [ 0.0002874400000000, 0.0024979200000000, 0.0093092900000000 ] - [ 0.0002874400000000, -0.0024979200000000, 0.0093092900000000 ] - [ 0.0003507300000000, -0.0001518300000000, 0.0020905000000000 ] - [ 0.0003507300000000, 0.0001518300000000, 0.0020905000000000 ] - [ -0.0032437200000000, 0.0000000000000000, -0.0221024000000000 ] - [ 0.0003771100000000, 0.0051034600000000, -0.0034665000000000 ] - [ -0.0003879200000000, 0.0000000000000000, -0.0011144200000000 ] - [ 0.0003771100000000, -0.0051034600000000, -0.0034665000000000 ] - [ -0.0020791800000000, -0.0029869400000000, 0.0076016000000000 ] - [ -0.0020791800000000, 0.0029869400000000, 0.0076016000000000 ] - [ -0.0002305600000000, 0.0005353600000000, 0.0014738200000000 ] - [ -0.0002305600000000, -0.0005353600000000, 0.0014738200000000 ] - [ 0.0012277400000000, 0.0000000000000000, 0.0080940700000000 ] - [ 0.0004426600000000, 0.0035139800000000, 0.0044049700000000 ] - [ 0.0001413500000000, 0.0000000000000000, 0.0009676100000000 ] - [ 0.0004426600000000, -0.0035139800000000, 0.0044049700000000 ] - [ -0.0020375100000000, 0.0005302000000000, -0.0026772900000000 ] - [ -0.0020375100000000, -0.0005302000000000, -0.0026772900000000 ] - [ -0.0003809900000000, -0.0004451600000000, -0.0009179200000000 ] - [ -0.0003809900000000, 0.0004451600000000, -0.0009179200000000 ] - [ 0.0091572900000000, 0.0000000000000000, -0.0034038600000000 ] - [ 0.0001979200000000, -0.0006206900000000, -0.0027907500000000 ] - [ 0.0000480600000000, 0.0000000000000000, -0.0005342900000000 ] - [ 0.0001979200000000, 0.0006206900000000, -0.0027907500000000 ] - [ 0.0013261400000000, 0.0000000000000000, 0.0046982900000000 ] - [ 0.0003290800000000, -0.0006962100000000, 0.0023637600000000 ] - [ 0.0001574400000000, 0.0000000000000000, 0.0006923900000000 ] - [ 0.0003290800000000, 0.0006962100000000, 0.0023637600000000 ] - [ 0.0046643100000000, -0.0026222600000000, -0.0004372900000000 ] - [ 0.0046643100000000, 0.0026222600000000, -0.0004372900000000 ] - [ 0.0000821400000000, 0.0006425300000000, -0.0005432400000000 ] - [ 0.0000821400000000, -0.0006425300000000, -0.0005432400000000 ] - [ -0.0058938100000000, 0.0000000000000000, 0.0039604100000000 ] - [ -0.0028968800000000, -0.0039689900000000, 0.0022799300000000 ] - [ -0.0004564700000000, 0.0000000000000000, 0.0007381900000000 ] - [ -0.0028968800000000, 0.0039689900000000, 0.0022799300000000 ] - [ 0.0034696800000000, 0.0006493400000000, -0.0187592300000000 ] - [ 0.0034696800000000, -0.0006493400000000, -0.0187592300000000 ] - [ 0.0001529200000000, 0.0008159600000000, -0.0015596100000000 ] - [ 0.0001529200000000, -0.0008159600000000, -0.0015596100000000 ] - [ -0.0056231700000000, 0.0000000000000000, 0.0119713800000000 ] - [ 0.0010053900000000, 0.0006086900000000, 0.0033327800000000 ] - [ -0.0000313900000000, 0.0000000000000000, 0.0011302200000000 ] - [ 0.0010053900000000, -0.0006086900000000, 0.0033327800000000 ] - [ -0.0089320400000000, -0.0086709400000000, -0.0071145000000000 ] - [ -0.0089320400000000, 0.0086709400000000, -0.0071145000000000 ] - [ -0.0008513200000000, 0.0010391800000000, -0.0005944900000000 ] - [ -0.0008513200000000, -0.0010391800000000, -0.0005944900000000 ] - [ 0.0216759300000000, 0.0000000000000000, -0.0229001900000000 ] - [ 0.0016576700000000, -0.0035763800000000, -0.0016679300000000 ] - [ 0.0001705500000000, 0.0000000000000000, 0.0000565600000000 ] - [ 0.0016576700000000, 0.0035763800000000, -0.0016679300000000 ] - [ -0.0001035900000000, -0.0001405300000000, -0.0040047400000000 ] - [ -0.0001035900000000, 0.0001405300000000, -0.0040047400000000 ] - [ -0.0002950300000000, 0.0000695200000000, -0.0016541100000000 ] - [ -0.0002950300000000, -0.0000695200000000, -0.0016541100000000 ] - [ 0.0049862400000000, -0.0018584400000000, 0.0090550700000000 ] - [ 0.0049862400000000, 0.0018584400000000, 0.0090550700000000 ] - [ 0.0004839200000000, -0.0003826200000000, 0.0017747300000000 ] - [ 0.0004839200000000, 0.0003826200000000, 0.0017747300000000 ] - [ 0.0001917800000000, 0.0000000000000000, 0.0001504800000000 ] - [ 0.0014674500000000, 0.0012498300000000, 0.0007296800000000 ] - [ 0.0005215900000000, 0.0000000000000000, 0.0001842100000000 ] - [ 0.0014674500000000, -0.0012498300000000, 0.0007296800000000 ] - [ -0.0075785400000000, 0.0210030500000000, -0.0161779900000000 ] - [ -0.0075785400000000, -0.0210030500000000, -0.0161779900000000 ] - [ -0.0001737200000000, -0.0025125000000000, -0.0005590800000000 ] - [ -0.0001737200000000, 0.0025125000000000, -0.0005590800000000 ] - [ 0.0009818800000000, 0.0000000000000000, -0.0121101300000000 ] - [ 0.0003284000000000, 0.0000963100000000, -0.0057111400000000 ] - [ 0.0002067800000000, 0.0000000000000000, -0.0017145100000000 ] - [ 0.0003284000000000, -0.0000963100000000, -0.0057111400000000 ] - [ -0.0185732400000000, 0.0000000000000000, 0.1747304200000000 ] - [ -0.0067245200000000, -0.0002520400000000, 0.0144072400000000 ] - [ -0.0004725500000000, 0.0000000000000000, 0.0024234100000000 ] - [ -0.0067245200000000, 0.0002520400000000, 0.0144072400000000 ] - [ 0.0193441800000000, -0.0246959400000000, -0.0178527800000000 ] - [ 0.0193441800000000, 0.0246959400000000, -0.0178527800000000 ] - [ 0.0005168500000000, 0.0030011900000000, -0.0006115600000000 ] - [ 0.0005168500000000, -0.0030011900000000, -0.0006115600000000 ] - [ -0.0015484100000000, 0.0000000000000000, -0.0023631200000000 ] - [ -0.0007468500000000, -0.0024401700000000, -0.0008412700000000 ] - [ -0.0001116900000000, 0.0000000000000000, -0.0002606000000000 ] - [ -0.0007468500000000, 0.0024401700000000, -0.0008412700000000 ] - [ -0.0003049500000000, -0.0003891900000000, -0.0043068300000000 ] - [ -0.0003049500000000, 0.0003891900000000, -0.0043068300000000 ] - [ -0.0002847300000000, 0.0001084400000000, -0.0014183100000000 ] - [ -0.0002847300000000, -0.0001084400000000, -0.0014183100000000 ]