# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02f8d977-860a-4b7f-83ce-fbfe9fcf7be3/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 Mo6PbCl14 / Pn-3 (201) / materials id 583553](https://mdr.nims.go.jp/datasets/bd785c56-05a8-4015-915c-82d435e356d3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pn-3" number: 201 Hall_symbol: "P 2 2 3 -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.002388880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.002388880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.002388880000000 ] # c points: - symbol: Mo # 1 coordinates: [ 0.785626880000000, 0.116498890000000, 0.278065070000000 ] mass: 95.960000 - symbol: Mo # 2 coordinates: [ 0.278065070000000, 0.785626880000000, 0.116498890000000 ] mass: 95.960000 - symbol: Mo # 3 coordinates: [ 0.616498890000000, 0.221934930000000, 0.285626880000000 ] mass: 95.960000 - symbol: Mo # 4 coordinates: [ 0.116498890000000, 0.721934930000000, 0.214373120000000 ] mass: 95.960000 - symbol: Mo # 5 coordinates: [ 0.721934930000000, 0.214373120000000, 0.116498890000000 ] mass: 95.960000 - symbol: Mo # 6 coordinates: [ 0.883501110000000, 0.721934930000000, 0.785626880000000 ] mass: 95.960000 - symbol: Mo # 7 coordinates: [ 0.383501110000000, 0.221934930000000, 0.714373120000000 ] mass: 95.960000 - symbol: Mo # 8 coordinates: [ 0.221934930000000, 0.285626880000000, 0.616498890000000 ] mass: 95.960000 - symbol: Mo # 9 coordinates: [ 0.721934930000000, 0.785626880000000, 0.883501110000000 ] mass: 95.960000 - symbol: Mo # 10 coordinates: [ 0.785626880000000, 0.883501110000000, 0.721934930000000 ] mass: 95.960000 - symbol: Mo # 11 coordinates: [ 0.616498890000000, 0.778065070000000, 0.714373120000000 ] mass: 95.960000 - symbol: Mo # 12 coordinates: [ 0.778065070000000, 0.714373120000000, 0.616498890000000 ] mass: 95.960000 - symbol: Mo # 13 coordinates: [ 0.714373120000000, 0.383501110000000, 0.221934930000000 ] mass: 95.960000 - symbol: Mo # 14 coordinates: [ 0.883501110000000, 0.278065070000000, 0.214373120000000 ] mass: 95.960000 - symbol: Mo # 15 coordinates: [ 0.778065070000000, 0.285626880000000, 0.383501110000000 ] mass: 95.960000 - symbol: Mo # 16 coordinates: [ 0.285626880000000, 0.616498890000000, 0.221934930000000 ] mass: 95.960000 - symbol: Mo # 17 coordinates: [ 0.714373120000000, 0.616498890000000, 0.778065070000000 ] mass: 95.960000 - symbol: Mo # 18 coordinates: [ 0.221934930000000, 0.714373120000000, 0.383501110000000 ] mass: 95.960000 - symbol: Mo # 19 coordinates: [ 0.278065070000000, 0.214373120000000, 0.883501110000000 ] mass: 95.960000 - symbol: Mo # 20 coordinates: [ 0.116498890000000, 0.278065070000000, 0.785626880000000 ] mass: 95.960000 - symbol: Mo # 21 coordinates: [ 0.285626880000000, 0.383501110000000, 0.778065070000000 ] mass: 95.960000 - symbol: Mo # 22 coordinates: [ 0.383501110000000, 0.778065070000000, 0.285626880000000 ] mass: 95.960000 - symbol: Mo # 23 coordinates: [ 0.214373120000000, 0.883501110000000, 0.278065070000000 ] mass: 95.960000 - symbol: Mo # 24 coordinates: [ 0.214373120000000, 0.116498890000000, 0.721934930000000 ] mass: 95.960000 - symbol: Pb # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 - symbol: Cl # 29 coordinates: [ 0.940626960000000, 0.680931740000000, 0.162923390000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.935658670000000, 0.815366810000000, 0.630792010000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.184633190000000, 0.630792010000000, 0.064341330000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.564341330000000, 0.315366810000000, 0.130792010000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.180931740000000, 0.662923390000000, 0.559373040000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.837076610000000, 0.940626960000000, 0.319068260000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.064341330000000, 0.184633190000000, 0.630792010000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.559373040000000, 0.819068260000000, 0.337076610000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.319068260000000, 0.837076610000000, 0.940626960000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.684633190000000, 0.869207990000000, 0.564341330000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.440626960000000, 0.819068260000000, 0.662923390000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.315366810000000, 0.869207990000000, 0.435658670000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.116655300000000, 0.883344700000000, 0.116655300000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.630792010000000, 0.064341330000000, 0.184633190000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.616655300000000, 0.616655300000000, 0.616655300000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.684633190000000, 0.130792010000000, 0.435658670000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.369207990000000, 0.935658670000000, 0.184633190000000 ] mass: 35.453000 - symbol: Cl # 46 coordinates: [ 0.337076610000000, 0.559373040000000, 0.819068260000000 ] mass: 35.453000 - symbol: Cl # 47 coordinates: [ 0.440626960000000, 0.180931740000000, 0.337076610000000 ] mass: 35.453000 - symbol: Cl # 48 coordinates: [ 0.883344700000000, 0.116655300000000, 0.116655300000000 ] mass: 35.453000 - symbol: Cl # 49 coordinates: [ 0.130792010000000, 0.435658670000000, 0.684633190000000 ] mass: 35.453000 - symbol: Cl # 50 coordinates: [ 0.819068260000000, 0.337076610000000, 0.559373040000000 ] mass: 35.453000 - symbol: Cl # 51 coordinates: [ 0.435658670000000, 0.684633190000000, 0.130792010000000 ] mass: 35.453000 - symbol: Cl # 52 coordinates: [ 0.059373040000000, 0.319068260000000, 0.162923390000000 ] mass: 35.453000 - symbol: Cl # 53 coordinates: [ 0.180931740000000, 0.337076610000000, 0.440626960000000 ] mass: 35.453000 - symbol: Cl # 54 coordinates: [ 0.435658670000000, 0.315366810000000, 0.869207990000000 ] mass: 35.453000 - symbol: Cl # 55 coordinates: [ 0.369207990000000, 0.064341330000000, 0.815366810000000 ] mass: 35.453000 - symbol: Cl # 56 coordinates: [ 0.819068260000000, 0.662923390000000, 0.440626960000000 ] mass: 35.453000 - symbol: Cl # 57 coordinates: [ 0.116655300000000, 0.116655300000000, 0.883344700000000 ] mass: 35.453000 - symbol: Cl # 58 coordinates: [ 0.162923390000000, 0.059373040000000, 0.319068260000000 ] mass: 35.453000 - symbol: Cl # 59 coordinates: [ 0.680931740000000, 0.162923390000000, 0.940626960000000 ] mass: 35.453000 - symbol: Cl # 60 coordinates: [ 0.184633190000000, 0.369207990000000, 0.935658670000000 ] mass: 35.453000 - symbol: Cl # 61 coordinates: [ 0.940626960000000, 0.319068260000000, 0.837076610000000 ] mass: 35.453000 - symbol: Cl # 62 coordinates: [ 0.815366810000000, 0.369207990000000, 0.064341330000000 ] mass: 35.453000 - symbol: Cl # 63 coordinates: [ 0.883344700000000, 0.883344700000000, 0.883344700000000 ] mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.869207990000000, 0.435658670000000, 0.315366810000000 ] mass: 35.453000 - symbol: Cl # 65 coordinates: [ 0.130792010000000, 0.564341330000000, 0.315366810000000 ] mass: 35.453000 - symbol: Cl # 66 coordinates: [ 0.559373040000000, 0.180931740000000, 0.662923390000000 ] mass: 35.453000 - symbol: Cl # 67 coordinates: [ 0.064341330000000, 0.815366810000000, 0.369207990000000 ] mass: 35.453000 - symbol: Cl # 68 coordinates: [ 0.662923390000000, 0.440626960000000, 0.819068260000000 ] mass: 35.453000 - symbol: Cl # 69 coordinates: [ 0.564341330000000, 0.684633190000000, 0.869207990000000 ] mass: 35.453000 - symbol: Cl # 70 coordinates: [ 0.315366810000000, 0.130792010000000, 0.564341330000000 ] mass: 35.453000 - symbol: Cl # 71 coordinates: [ 0.869207990000000, 0.564341330000000, 0.684633190000000 ] mass: 35.453000 - symbol: Cl # 72 coordinates: [ 0.162923390000000, 0.940626960000000, 0.680931740000000 ] mass: 35.453000 - symbol: Cl # 73 coordinates: [ 0.059373040000000, 0.680931740000000, 0.837076610000000 ] mass: 35.453000 - symbol: Cl # 74 coordinates: [ 0.837076610000000, 0.059373040000000, 0.680931740000000 ] mass: 35.453000 - symbol: Cl # 75 coordinates: [ 0.337076610000000, 0.440626960000000, 0.180931740000000 ] mass: 35.453000 - symbol: Cl # 76 coordinates: [ 0.616655300000000, 0.383344700000000, 0.383344700000000 ] mass: 35.453000 - symbol: Cl # 77 coordinates: [ 0.680931740000000, 0.837076610000000, 0.059373040000000 ] mass: 35.453000 - symbol: Cl # 78 coordinates: [ 0.319068260000000, 0.162923390000000, 0.059373040000000 ] mass: 35.453000 - symbol: Cl # 79 coordinates: [ 0.630792010000000, 0.935658670000000, 0.815366810000000 ] mass: 35.453000 - symbol: Cl # 80 coordinates: [ 0.662923390000000, 0.559373040000000, 0.180931740000000 ] mass: 35.453000 - symbol: Cl # 81 coordinates: [ 0.383344700000000, 0.383344700000000, 0.616655300000000 ] mass: 35.453000 - symbol: Cl # 82 coordinates: [ 0.383344700000000, 0.616655300000000, 0.383344700000000 ] mass: 35.453000 - symbol: Cl # 83 coordinates: [ 0.935658670000000, 0.184633190000000, 0.369207990000000 ] mass: 35.453000 - symbol: Cl # 84 coordinates: [ 0.815366810000000, 0.630792010000000, 0.935658670000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.076908944135503, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.076908944135503, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076908944135503 ] # c*unit_cell: lattice: - [ 13.002388880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.002388880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.002388880000000 ] # c points: - symbol: Mo # 1 coordinates: [ 0.785626880000000, 0.116498890000000, 0.278065070000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 2 coordinates: [ 0.278065070000000, 0.785626880000000, 0.116498890000000 ] mass: 95.960000 reduced_to: 2 - symbol: Mo # 3 coordinates: [ 0.616498890000000, 0.221934930000000, 0.285626880000000 ] mass: 95.960000 reduced_to: 3 - symbol: Mo # 4 coordinates: [ 0.116498890000000, 0.721934930000000, 0.214373120000000 ] mass: 95.960000 reduced_to: 4 - symbol: Mo # 5 coordinates: [ 0.721934930000000, 0.214373120000000, 0.116498890000000 ] mass: 95.960000 reduced_to: 5 - symbol: Mo # 6 coordinates: [ 0.883501110000000, 0.721934930000000, 0.785626880000000 ] mass: 95.960000 reduced_to: 6 - symbol: Mo # 7 coordinates: [ 0.383501110000000, 0.221934930000000, 0.714373120000000 ] mass: 95.960000 reduced_to: 7 - symbol: Mo # 8 coordinates: [ 0.221934930000000, 0.285626880000000, 0.616498890000000 ] mass: 95.960000 reduced_to: 8 - symbol: Mo # 9 coordinates: [ 0.721934930000000, 0.785626880000000, 0.883501110000000 ] mass: 95.960000 reduced_to: 9 - symbol: Mo # 10 coordinates: [ 0.785626880000000, 0.883501110000000, 0.721934930000000 ] mass: 95.960000 reduced_to: 10 - symbol: Mo # 11 coordinates: [ 0.616498890000000, 0.778065070000000, 0.714373120000000 ] mass: 95.960000 reduced_to: 11 - symbol: Mo # 12 coordinates: [ 0.778065070000000, 0.714373120000000, 0.616498890000000 ] mass: 95.960000 reduced_to: 12 - symbol: Mo # 13 coordinates: [ 0.714373120000000, 0.383501110000000, 0.221934930000000 ] mass: 95.960000 reduced_to: 13 - symbol: Mo # 14 coordinates: [ 0.883501110000000, 0.278065070000000, 0.214373120000000 ] mass: 95.960000 reduced_to: 14 - symbol: Mo # 15 coordinates: [ 0.778065070000000, 0.285626880000000, 0.383501110000000 ] mass: 95.960000 reduced_to: 15 - symbol: Mo # 16 coordinates: [ 0.285626880000000, 0.616498890000000, 0.221934930000000 ] mass: 95.960000 reduced_to: 16 - symbol: Mo # 17 coordinates: [ 0.714373120000000, 0.616498890000000, 0.778065070000000 ] mass: 95.960000 reduced_to: 17 - symbol: Mo # 18 coordinates: [ 0.221934930000000, 0.714373120000000, 0.383501110000000 ] mass: 95.960000 reduced_to: 18 - symbol: Mo # 19 coordinates: [ 0.278065070000000, 0.214373120000000, 0.883501110000000 ] mass: 95.960000 reduced_to: 19 - symbol: Mo # 20 coordinates: [ 0.116498890000000, 0.278065070000000, 0.785626880000000 ] mass: 95.960000 reduced_to: 20 - symbol: Mo # 21 coordinates: [ 0.285626880000000, 0.383501110000000, 0.778065070000000 ] mass: 95.960000 reduced_to: 21 - symbol: Mo # 22 coordinates: [ 0.383501110000000, 0.778065070000000, 0.285626880000000 ] mass: 95.960000 reduced_to: 22 - symbol: Mo # 23 coordinates: [ 0.214373120000000, 0.883501110000000, 0.278065070000000 ] mass: 95.960000 reduced_to: 23 - symbol: Mo # 24 coordinates: [ 0.214373120000000, 0.116498890000000, 0.721934930000000 ] mass: 95.960000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.940626960000000, 0.680931740000000, 0.162923390000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.935658670000000, 0.815366810000000, 0.630792010000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.184633190000000, 0.630792010000000, 0.064341330000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.564341330000000, 0.315366810000000, 0.130792010000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.180931740000000, 0.662923390000000, 0.559373040000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.837076610000000, 0.940626960000000, 0.319068260000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.064341330000000, 0.184633190000000, 0.630792010000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.559373040000000, 0.819068260000000, 0.337076610000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.319068260000000, 0.837076610000000, 0.940626960000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.684633190000000, 0.869207990000000, 0.564341330000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.440626960000000, 0.819068260000000, 0.662923390000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.315366810000000, 0.869207990000000, 0.435658670000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.116655300000000, 0.883344700000000, 0.116655300000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.630792010000000, 0.064341330000000, 0.184633190000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.616655300000000, 0.616655300000000, 0.616655300000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.684633190000000, 0.130792010000000, 0.435658670000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.369207990000000, 0.935658670000000, 0.184633190000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.337076610000000, 0.559373040000000, 0.819068260000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.440626960000000, 0.180931740000000, 0.337076610000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.883344700000000, 0.116655300000000, 0.116655300000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.130792010000000, 0.435658670000000, 0.684633190000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.819068260000000, 0.337076610000000, 0.559373040000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.435658670000000, 0.684633190000000, 0.130792010000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.059373040000000, 0.319068260000000, 0.162923390000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.180931740000000, 0.337076610000000, 0.440626960000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.435658670000000, 0.315366810000000, 0.869207990000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.369207990000000, 0.064341330000000, 0.815366810000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.819068260000000, 0.662923390000000, 0.440626960000000 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.116655300000000, 0.116655300000000, 0.883344700000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.162923390000000, 0.059373040000000, 0.319068260000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.680931740000000, 0.162923390000000, 0.940626960000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.184633190000000, 0.369207990000000, 0.935658670000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.940626960000000, 0.319068260000000, 0.837076610000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.815366810000000, 0.369207990000000, 0.064341330000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.883344700000000, 0.883344700000000, 0.883344700000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.869207990000000, 0.435658670000000, 0.315366810000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 65 coordinates: [ 0.130792010000000, 0.564341330000000, 0.315366810000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.559373040000000, 0.180931740000000, 0.662923390000000 ] mass: 35.453000 reduced_to: 66 - symbol: Cl # 67 coordinates: [ 0.064341330000000, 0.815366810000000, 0.369207990000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.662923390000000, 0.440626960000000, 0.819068260000000 ] mass: 35.453000 reduced_to: 68 - symbol: Cl # 69 coordinates: [ 0.564341330000000, 0.684633190000000, 0.869207990000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.315366810000000, 0.130792010000000, 0.564341330000000 ] mass: 35.453000 reduced_to: 70 - symbol: Cl # 71 coordinates: [ 0.869207990000000, 0.564341330000000, 0.684633190000000 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 72 coordinates: [ 0.162923390000000, 0.940626960000000, 0.680931740000000 ] mass: 35.453000 reduced_to: 72 - symbol: Cl # 73 coordinates: [ 0.059373040000000, 0.680931740000000, 0.837076610000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.837076610000000, 0.059373040000000, 0.680931740000000 ] mass: 35.453000 reduced_to: 74 - symbol: Cl # 75 coordinates: [ 0.337076610000000, 0.440626960000000, 0.180931740000000 ] mass: 35.453000 reduced_to: 75 - symbol: Cl # 76 coordinates: [ 0.616655300000000, 0.383344700000000, 0.383344700000000 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 77 coordinates: [ 0.680931740000000, 0.837076610000000, 0.059373040000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.319068260000000, 0.162923390000000, 0.059373040000000 ] mass: 35.453000 reduced_to: 78 - symbol: Cl # 79 coordinates: [ 0.630792010000000, 0.935658670000000, 0.815366810000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.662923390000000, 0.559373040000000, 0.180931740000000 ] mass: 35.453000 reduced_to: 80 - symbol: Cl # 81 coordinates: [ 0.383344700000000, 0.383344700000000, 0.616655300000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.383344700000000, 0.616655300000000, 0.383344700000000 ] mass: 35.453000 reduced_to: 82 - symbol: Cl # 83 coordinates: [ 0.935658670000000, 0.184633190000000, 0.369207990000000 ] mass: 35.453000 reduced_to: 83 - symbol: Cl # 84 coordinates: [ 0.815366810000000, 0.630792010000000, 0.935658670000000 ] mass: 35.453000 reduced_to: 84supercell: lattice: - [ 13.002388880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.002388880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.002388880000000 ] # c points: - symbol: Mo # 1 coordinates: [ 0.785626880000000, 0.116498890000000, 0.278065070000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 2 coordinates: [ 0.278065070000000, 0.785626880000000, 0.116498890000000 ] mass: 95.960000 reduced_to: 2 - symbol: Mo # 3 coordinates: [ 0.616498890000000, 0.221934930000000, 0.285626880000000 ] mass: 95.960000 reduced_to: 3 - symbol: Mo # 4 coordinates: [ 0.116498890000000, 0.721934930000000, 0.214373120000000 ] mass: 95.960000 reduced_to: 4 - symbol: Mo # 5 coordinates: [ 0.721934930000000, 0.214373120000000, 0.116498890000000 ] mass: 95.960000 reduced_to: 5 - symbol: Mo # 6 coordinates: [ 0.883501110000000, 0.721934930000000, 0.785626880000000 ] mass: 95.960000 reduced_to: 6 - symbol: Mo # 7 coordinates: [ 0.383501110000000, 0.221934930000000, 0.714373120000000 ] mass: 95.960000 reduced_to: 7 - symbol: Mo # 8 coordinates: [ 0.221934930000000, 0.285626880000000, 0.616498890000000 ] mass: 95.960000 reduced_to: 8 - symbol: Mo # 9 coordinates: [ 0.721934930000000, 0.785626880000000, 0.883501110000000 ] mass: 95.960000 reduced_to: 9 - symbol: Mo # 10 coordinates: [ 0.785626880000000, 0.883501110000000, 0.721934930000000 ] mass: 95.960000 reduced_to: 10 - symbol: Mo # 11 coordinates: [ 0.616498890000000, 0.778065070000000, 0.714373120000000 ] mass: 95.960000 reduced_to: 11 - symbol: Mo # 12 coordinates: [ 0.778065070000000, 0.714373120000000, 0.616498890000000 ] mass: 95.960000 reduced_to: 12 - symbol: Mo # 13 coordinates: [ 0.714373120000000, 0.383501110000000, 0.221934930000000 ] mass: 95.960000 reduced_to: 13 - symbol: Mo # 14 coordinates: [ 0.883501110000000, 0.278065070000000, 0.214373120000000 ] mass: 95.960000 reduced_to: 14 - symbol: Mo # 15 coordinates: [ 0.778065070000000, 0.285626880000000, 0.383501110000000 ] mass: 95.960000 reduced_to: 15 - symbol: Mo # 16 coordinates: [ 0.285626880000000, 0.616498890000000, 0.221934930000000 ] mass: 95.960000 reduced_to: 16 - symbol: Mo # 17 coordinates: [ 0.714373120000000, 0.616498890000000, 0.778065070000000 ] mass: 95.960000 reduced_to: 17 - symbol: Mo # 18 coordinates: [ 0.221934930000000, 0.714373120000000, 0.383501110000000 ] mass: 95.960000 reduced_to: 18 - symbol: Mo # 19 coordinates: [ 0.278065070000000, 0.214373120000000, 0.883501110000000 ] mass: 95.960000 reduced_to: 19 - symbol: Mo # 20 coordinates: [ 0.116498890000000, 0.278065070000000, 0.785626880000000 ] mass: 95.960000 reduced_to: 20 - symbol: Mo # 21 coordinates: [ 0.285626880000000, 0.383501110000000, 0.778065070000000 ] mass: 95.960000 reduced_to: 21 - symbol: Mo # 22 coordinates: [ 0.383501110000000, 0.778065070000000, 0.285626880000000 ] mass: 95.960000 reduced_to: 22 - symbol: Mo # 23 coordinates: [ 0.214373120000000, 0.883501110000000, 0.278065070000000 ] mass: 95.960000 reduced_to: 23 - symbol: Mo # 24 coordinates: [ 0.214373120000000, 0.116498890000000, 0.721934930000000 ] mass: 95.960000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.940626960000000, 0.680931740000000, 0.162923390000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.935658670000000, 0.815366810000000, 0.630792010000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.184633190000000, 0.630792010000000, 0.064341330000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.564341330000000, 0.315366810000000, 0.130792010000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.180931740000000, 0.662923390000000, 0.559373040000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.837076610000000, 0.940626960000000, 0.319068260000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.064341330000000, 0.184633190000000, 0.630792010000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.559373040000000, 0.819068260000000, 0.337076610000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.319068260000000, 0.837076610000000, 0.940626960000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.684633190000000, 0.869207990000000, 0.564341330000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.440626960000000, 0.819068260000000, 0.662923390000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.315366810000000, 0.869207990000000, 0.435658670000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.116655300000000, 0.883344700000000, 0.116655300000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.630792010000000, 0.064341330000000, 0.184633190000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.616655300000000, 0.616655300000000, 0.616655300000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.684633190000000, 0.130792010000000, 0.435658670000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.369207990000000, 0.935658670000000, 0.184633190000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.337076610000000, 0.559373040000000, 0.819068260000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.440626960000000, 0.180931740000000, 0.337076610000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.883344700000000, 0.116655300000000, 0.116655300000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.130792010000000, 0.435658670000000, 0.684633190000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.819068260000000, 0.337076610000000, 0.559373040000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.435658670000000, 0.684633190000000, 0.130792010000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.059373040000000, 0.319068260000000, 0.162923390000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.180931740000000, 0.337076610000000, 0.440626960000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.435658670000000, 0.315366810000000, 0.869207990000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.369207990000000, 0.064341330000000, 0.815366810000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.819068260000000, 0.662923390000000, 0.440626960000000 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.116655300000000, 0.116655300000000, 0.883344700000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.162923390000000, 0.059373040000000, 0.319068260000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.680931740000000, 0.162923390000000, 0.940626960000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.184633190000000, 0.369207990000000, 0.935658670000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.940626960000000, 0.319068260000000, 0.837076610000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.815366810000000, 0.369207990000000, 0.064341330000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.883344700000000, 0.883344700000000, 0.883344700000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.869207990000000, 0.435658670000000, 0.315366810000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 65 coordinates: [ 0.130792010000000, 0.564341330000000, 0.315366810000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.559373040000000, 0.180931740000000, 0.662923390000000 ] mass: 35.453000 reduced_to: 66 - symbol: Cl # 67 coordinates: [ 0.064341330000000, 0.815366810000000, 0.369207990000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.662923390000000, 0.440626960000000, 0.819068260000000 ] mass: 35.453000 reduced_to: 68 - symbol: Cl # 69 coordinates: [ 0.564341330000000, 0.684633190000000, 0.869207990000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.315366810000000, 0.130792010000000, 0.564341330000000 ] mass: 35.453000 reduced_to: 70 - symbol: Cl # 71 coordinates: [ 0.869207990000000, 0.564341330000000, 0.684633190000000 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 72 coordinates: [ 0.162923390000000, 0.940626960000000, 0.680931740000000 ] mass: 35.453000 reduced_to: 72 - symbol: Cl # 73 coordinates: [ 0.059373040000000, 0.680931740000000, 0.837076610000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.837076610000000, 0.059373040000000, 0.680931740000000 ] mass: 35.453000 reduced_to: 74 - symbol: Cl # 75 coordinates: [ 0.337076610000000, 0.440626960000000, 0.180931740000000 ] mass: 35.453000 reduced_to: 75 - symbol: Cl # 76 coordinates: [ 0.616655300000000, 0.383344700000000, 0.383344700000000 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 77 coordinates: [ 0.680931740000000, 0.837076610000000, 0.059373040000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.319068260000000, 0.162923390000000, 0.059373040000000 ] mass: 35.453000 reduced_to: 78 - symbol: Cl # 79 coordinates: [ 0.630792010000000, 0.935658670000000, 0.815366810000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.662923390000000, 0.559373040000000, 0.180931740000000 ] mass: 35.453000 reduced_to: 80 - symbol: Cl # 81 coordinates: [ 0.383344700000000, 0.383344700000000, 0.616655300000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.383344700000000, 0.616655300000000, 0.383344700000000 ] mass: 35.453000 reduced_to: 82 - symbol: Cl # 83 coordinates: [ 0.935658670000000, 0.184633190000000, 0.369207990000000 ] mass: 35.453000 reduced_to: 83 - symbol: Cl # 84 coordinates: [ 0.815366810000000, 0.630792010000000, 0.935658670000000 ] mass: 35.453000 reduced_to: 84displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2681437600000000, 0.0062283200000000, -0.0020574800000000 ] - [ 0.0000097500000000, -0.0000643400000000, -0.0001279800000000 ] - [ 0.0658554900000000, -0.0434926600000000, -0.0008420000000000 ] - [ -0.0001116600000000, 0.0001458800000000, 0.0003135900000000 ] - [ 0.0167206800000000, -0.0148430700000000, 0.0186036000000000 ] - [ 0.0001840100000000, 0.0001038500000000, -0.0002360200000000 ] - [ 0.0008555300000000, 0.0000960400000000, 0.0002514100000000 ] - [ 0.0004797600000000, -0.0001977600000000, 0.0001235300000000 ] - [ 0.0001165900000000, -0.0003132500000000, 0.0004940400000000 ] - [ -0.0003744100000000, 0.0003681000000000, 0.0001143200000000 ] - [ -0.0001287500000000, -0.0002373900000000, 0.0001987100000000 ] - [ -0.0004925500000000, 0.0002950200000000, 0.0001678300000000 ] - [ -0.0020914300000000, -0.0038171700000000, 0.0012520500000000 ] - [ 0.0296455700000000, 0.0405011800000000, -0.0148999700000000 ] - [ 0.0087920200000000, -0.0009731100000000, 0.0008985900000000 ] - [ -0.0002194500000000, -0.0002111700000000, 0.0002575900000000 ] - [ 0.0001984500000000, -0.0002653300000000, -0.0002543900000000 ] - [ 0.0002722900000000, 0.0002510800000000, 0.0002380700000000 ] - [ -0.0001587000000000, 0.0002347300000000, 0.0003671000000000 ] - [ -0.0001753700000000, 0.0000008100000000, -0.0000639800000000 ] - [ -0.0002169100000000, 0.0001536800000000, -0.0002661600000000 ] - [ 0.0004462100000000, -0.0000089800000000, -0.0002960900000000 ] - [ 0.0007290900000000, -0.0004014600000000, -0.0004606000000000 ] - [ 0.0004893000000000, -0.0003023400000000, 0.0002214600000000 ] - [ -0.0019832900000000, -0.0027338300000000, -0.0019606300000000 ] - [ 0.0006345500000000, 0.0003026500000000, -0.0005749000000000 ] - [ 0.0000887100000000, -0.0000119300000000, 0.0000483500000000 ] - [ -0.0005115700000000, -0.0001978200000000, -0.0004199100000000 ] - [ -0.0002943300000000, 0.0001720200000000, 0.0002848400000000 ] - [ 0.0001727700000000, -0.0000859600000000, 0.0000285900000000 ] - [ 0.0000526900000000, 0.0000460300000000, -0.0000722000000000 ] - [ 0.0020831500000000, -0.0027328900000000, 0.0006559500000000 ] - [ 0.0001510400000000, 0.0003390100000000, -0.0000629300000000 ] - [ 0.0165645800000000, -0.0109461600000000, 0.0040917500000000 ] - [ -0.0003050700000000, 0.0000044300000000, 0.0000247100000000 ] - [ 0.0000534900000000, -0.0007285700000000, -0.0004419600000000 ] - [ -0.0002094600000000, -0.0003893000000000, 0.0000443800000000 ] - [ 0.0001040400000000, 0.0000187600000000, -0.0000839200000000 ] - [ -0.0000262700000000, -0.0001807400000000, 0.0003693300000000 ] - [ -0.0000915500000000, -0.0000608400000000, 0.0000420300000000 ] - [ -0.0000530700000000, 0.0000389000000000, -0.0000571200000000 ] - [ 0.0393698600000000, 0.0087812000000000, 0.0175322200000000 ] - [ 0.0000738000000000, 0.0000576200000000, 0.0000516100000000 ] - [ 0.0239170700000000, -0.0020127400000000, -0.0196386000000000 ] - [ -0.0001402300000000, -0.0000602200000000, 0.0001823900000000 ] - [ -0.0003460800000000, 0.0000048200000000, -0.0001526800000000 ] - [ 0.0015379500000000, 0.0016545000000000, -0.0012231700000000 ] - [ 0.0220198500000000, 0.0024238700000000, -0.0206404800000000 ] - [ 0.0000352600000000, 0.0001093400000000, 0.0000848200000000 ] - [ -0.0003580100000000, -0.0000499400000000, 0.0002035100000000 ] - [ 0.0000159600000000, 0.0001310400000000, 0.0000866400000000 ] - [ 0.0022866200000000, -0.0001165400000000, -0.0000984900000000 ] - [ -0.0002241000000000, -0.0003687700000000, -0.0001423800000000 ] - [ 0.0000187700000000, -0.0001211200000000, -0.0001019000000000 ] - [ -0.0001554900000000, -0.0000363200000000, -0.0001029100000000 ] - [ -0.0001155200000000, 0.0005330800000000, -0.0003641700000000 ] - [ 0.0000087300000000, -0.0000128800000000, -0.0000054500000000 ] - [ -0.0003042900000000, 0.0002518700000000, -0.0000042400000000 ] - [ -0.0000618500000000, 0.0008433900000000, 0.0006938000000000 ] - [ 0.0000619400000000, -0.0001006500000000, 0.0000602600000000 ] - [ 0.0002072900000000, -0.0002007100000000, -0.0002437400000000 ] - [ 0.0008096000000000, 0.0015709500000000, -0.0001708700000000 ] - [ 0.0000247900000000, 0.0000005800000000, 0.0000076900000000 ] - [ 0.0005059600000000, 0.0025695100000000, -0.0007866500000000 ] - [ 0.0000544600000000, -0.0000694900000000, -0.0001112400000000 ] - [ -0.0008367800000000, 0.0004130800000000, 0.0008350500000000 ] - [ 0.0000111100000000, -0.0002662800000000, 0.0000503900000000 ] - [ 0.0003416600000000, 0.0001668800000000, -0.0001323800000000 ] - [ -0.0000730600000000, 0.0001090600000000, -0.0000920600000000 ] - [ -0.0000810700000000, 0.0000735800000000, -0.0000963400000000 ] - [ -0.0000567100000000, -0.0000900400000000, 0.0001011100000000 ] - [ 0.0003127100000000, 0.0000030200000000, 0.0001261800000000 ] - [ 0.0000034900000000, 0.0001610000000000, -0.0003285300000000 ] - [ -0.0001599000000000, -0.0002085900000000, 0.0002773300000000 ] - [ -0.0002953700000000, -0.0000685200000000, 0.0001814900000000 ] - [ 0.0020307700000000, -0.0017828700000000, 0.0002788000000000 ] - [ 0.0005749200000000, -0.0009108600000000, 0.0001240400000000 ] - [ -0.0003198800000000, 0.0004541500000000, -0.0000403600000000 ] - [ 0.0001146100000000, 0.0000543300000000, -0.0000800900000000 ] - [ 0.0008139200000000, 0.0026645600000000, 0.0003165600000000 ] - [ -0.0001092000000000, -0.0000686200000000, 0.0000381300000000 ] - [ -0.0000834600000000, 0.0000275800000000, -0.0000610300000000 ] - [ 0.0395292100000000, 0.0173211500000000, 0.0174148400000000 ] - [ -0.0000714600000000, 0.0000605900000000, 0.0000573200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2699058000000000, -0.0089181000000000, 0.0020021100000000 ] - [ -0.0005009000000000, -0.0003818600000000, -0.0002820900000000 ] - [ -0.0682020000000000, 0.0451254700000000, 0.0004379800000000 ] - [ -0.0003028900000000, 0.0003478900000000, 0.0001397100000000 ] - [ -0.0162781500000000, 0.0152421000000000, -0.0191547800000000 ] - [ 0.0002279500000000, 0.0003874300000000, -0.0002144500000000 ] - [ -0.0004377000000000, 0.0003918700000000, 0.0002016400000000 ] - [ 0.0000094700000000, -0.0002527000000000, -0.0005448600000000 ] - [ 0.0003698200000000, -0.0001377800000000, -0.0000875400000000 ] - [ -0.0000804300000000, 0.0000448600000000, 0.0003764700000000 ] - [ -0.0002868300000000, -0.0002549400000000, 0.0002520500000000 ] - [ -0.0000031200000000, 0.0001562700000000, -0.0005820000000000 ] - [ 0.0025758300000000, 0.0043242000000000, -0.0007780300000000 ] - [ -0.0288224800000000, -0.0404317200000000, 0.0151913800000000 ] - [ -0.0091363600000000, 0.0003049000000000, -0.0005255100000000 ] - [ -0.0002307700000000, -0.0002070300000000, 0.0002324700000000 ] - [ 0.0002482100000000, -0.0001446800000000, -0.0002379600000000 ] - [ 0.0002177800000000, 0.0002024300000000, 0.0001758700000000 ] - [ -0.0003340100000000, 0.0002132000000000, 0.0000478000000000 ] - [ -0.0002360600000000, -0.0004963800000000, -0.0003854200000000 ] - [ -0.0002354100000000, 0.0002525700000000, -0.0002245000000000 ] - [ -0.0000372200000000, -0.0004763300000000, -0.0001561800000000 ] - [ -0.0002768200000000, 0.0008212800000000, -0.0000309000000000 ] - [ -0.0000381100000000, -0.0001035100000000, 0.0002733300000000 ] - [ 0.0020042700000000, 0.0027149000000000, 0.0019681100000000 ] - [ -0.0006466100000000, -0.0003011900000000, 0.0005777100000000 ] - [ -0.0000920600000000, 0.0000104500000000, -0.0000474600000000 ] - [ 0.0005062900000000, 0.0001976100000000, 0.0004197000000000 ] - [ 0.0003162400000000, 0.0001410300000000, 0.0004118800000000 ] - [ 0.0000013400000000, -0.0000924000000000, 0.0001222300000000 ] - [ 0.0001197600000000, 0.0001029900000000, -0.0000968500000000 ] - [ -0.0022683500000000, 0.0026015200000000, -0.0005175600000000 ] - [ 0.0001589600000000, 0.0003575500000000, 0.0000417500000000 ] - [ -0.0172800200000000, 0.0107593500000000, -0.0043672300000000 ] - [ 0.0001325900000000, 0.0001747500000000, 0.0001247100000000 ] - [ -0.0000790000000000, 0.0004193700000000, -0.0002531500000000 ] - [ -0.0001020100000000, -0.0003062300000000, -0.0000235100000000 ] - [ 0.0000659400000000, -0.0001744100000000, -0.0000885400000000 ] - [ 0.0000601100000000, -0.0001345600000000, 0.0003316800000000 ] - [ -0.0000847300000000, -0.0000856100000000, 0.0001241900000000 ] - [ 0.0001645500000000, -0.0001518100000000, 0.0001798100000000 ] - [ -0.0413872000000000, -0.0094872900000000, -0.0187206700000000 ] - [ 0.0000380900000000, 0.0000640800000000, 0.0000659600000000 ] - [ -0.0243904400000000, 0.0023266200000000, 0.0208581200000000 ] - [ -0.0000147200000000, 0.0002351800000000, 0.0000028800000000 ] - [ -0.0003495500000000, -0.0000235300000000, -0.0001580600000000 ] - [ -0.0015132200000000, -0.0013530200000000, 0.0005387300000000 ] - [ -0.0216693200000000, -0.0021990100000000, 0.0198899600000000 ] - [ 0.0001137900000000, 0.0000645200000000, 0.0000879400000000 ] - [ 0.0000390900000000, -0.0006352500000000, -0.0002786900000000 ] - [ 0.0001612000000000, 0.0000437800000000, 0.0000703600000000 ] - [ -0.0023299200000000, -0.0001968600000000, 0.0007974100000000 ] - [ 0.0005412300000000, -0.0003273800000000, 0.0001747900000000 ] - [ 0.0001527100000000, -0.0000609400000000, -0.0000482100000000 ] - [ 0.0000016600000000, -0.0001330500000000, -0.0000707000000000 ] - [ -0.0002033500000000, 0.0001607900000000, 0.0003934500000000 ] - [ 0.0001100400000000, 0.0001312300000000, -0.0001071000000000 ] - [ 0.0009957600000000, -0.0002906200000000, -0.0003110800000000 ] - [ 0.0003868800000000, -0.0001214300000000, -0.0006352400000000 ] - [ 0.0001146700000000, -0.0000565500000000, 0.0001173400000000 ] - [ -0.0001829000000000, -0.0001099000000000, -0.0004516900000000 ] - [ -0.0009900400000000, -0.0017299200000000, 0.0000028700000000 ] - [ -0.0001393500000000, -0.0001155900000000, -0.0001202000000000 ] - [ -0.0006796100000000, -0.0023749500000000, 0.0005947500000000 ] - [ 0.0000960500000000, -0.0001048500000000, -0.0000720200000000 ] - [ 0.0007991500000000, -0.0000980800000000, -0.0001282000000000 ] - [ -0.0001868900000000, 0.0000936200000000, -0.0002118700000000 ] - [ 0.0003524900000000, -0.0001359700000000, -0.0001792800000000 ] - [ -0.0001018000000000, 0.0000722000000000, -0.0000669500000000 ] - [ -0.0000961700000000, 0.0000818500000000, -0.0000781300000000 ] - [ -0.0000963400000000, -0.0000823900000000, 0.0000748700000000 ] - [ 0.0003838800000000, 0.0000206100000000, 0.0001856400000000 ] - [ -0.0000278300000000, 0.0001503500000000, -0.0003678400000000 ] - [ -0.0005382100000000, 0.0001849300000000, 0.0000307200000000 ] - [ -0.0003991300000000, 0.0000989000000000, 0.0001302100000000 ] - [ -0.0019161900000000, 0.0016780300000000, -0.0003877400000000 ] - [ -0.0002679200000000, 0.0002206100000000, -0.0001471900000000 ] - [ 0.0000063400000000, 0.0002449500000000, 0.0000054500000000 ] - [ 0.0000306200000000, 0.0001163400000000, -0.0000988900000000 ] - [ -0.0001157700000000, -0.0026770000000000, -0.0000014900000000 ] - [ -0.0000062900000000, -0.0000478900000000, 0.0000726400000000 ] - [ -0.0000255700000000, 0.0000852500000000, -0.0000562400000000 ] - [ -0.0376822600000000, -0.0160474300000000, -0.0165480200000000 ] - [ -0.0001065300000000, 0.0000923100000000, 0.0001172800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0068173300000000, -0.2933356100000000, 0.0051422800000000 ] - [ -0.0004224800000000, -0.0002009700000000, -0.0001228900000000 ] - [ -0.0272198800000000, 0.0325210400000000, -0.0009535100000000 ] - [ -0.0009475000000000, 0.0006450100000000, 0.0005251800000000 ] - [ -0.0105846000000000, 0.0296340400000000, -0.0231197900000000 ] - [ 0.0002112800000000, 0.0004054200000000, -0.0003926900000000 ] - [ -0.0001124500000000, 0.0002361000000000, 0.0002676200000000 ] - [ 0.0004078700000000, -0.0001549400000000, 0.0000946400000000 ] - [ -0.0000652800000000, -0.0001374800000000, 0.0009484500000000 ] - [ -0.0003950000000000, -0.0004484600000000, -0.0000975400000000 ] - [ 0.0000940500000000, -0.0000238000000000, -0.0001010700000000 ] - [ -0.0000257400000000, 0.0004770700000000, -0.0010798600000000 ] - [ -0.0038858800000000, 0.0108938200000000, -0.0031596300000000 ] - [ 0.0233458800000000, 0.0630579100000000, -0.0189994300000000 ] - [ -0.0054433500000000, 0.0677436800000000, 0.0274610500000000 ] - [ -0.0002367700000000, 0.0002370400000000, 0.0003138600000000 ] - [ 0.0002967600000000, 0.0002323500000000, -0.0002446200000000 ] - [ -0.0003769000000000, 0.0008780200000000, -0.0001134700000000 ] - [ -0.0002072500000000, 0.0002097300000000, 0.0002112000000000 ] - [ -0.0001231800000000, -0.0000644000000000, -0.0001589300000000 ] - [ -0.0001855700000000, 0.0005483000000000, -0.0002347200000000 ] - [ 0.0010787500000000, -0.0002138900000000, 0.0001380400000000 ] - [ -0.0003736900000000, -0.0008294100000000, -0.0001006000000000 ] - [ 0.0003321300000000, -0.0007148100000000, 0.0002075400000000 ] - [ 0.0040536500000000, 0.0097622300000000, 0.0032689100000000 ] - [ 0.0001879500000000, -0.0000375300000000, -0.0004005700000000 ] - [ -0.0000189900000000, 0.0000026900000000, -0.0000437100000000 ] - [ 0.0002265300000000, 0.0000794500000000, 0.0000152800000000 ] - [ 0.0009672300000000, -0.0002545200000000, 0.0001802000000000 ] - [ -0.0001336000000000, -0.0001427000000000, 0.0001440700000000 ] - [ 0.0001403800000000, 0.0000356400000000, -0.0002073900000000 ] - [ -0.0005604600000000, 0.0004960500000000, -0.0001666800000000 ] - [ 0.0001691300000000, 0.0002669000000000, 0.0002604800000000 ] - [ -0.0148073000000000, 0.0489424000000000, -0.0117506600000000 ] - [ -0.0002144700000000, -0.0000027600000000, 0.0000672000000000 ] - [ -0.0014215800000000, -0.0003220300000000, -0.0004342600000000 ] - [ -0.0001182800000000, -0.0002902800000000, -0.0002262700000000 ] - [ 0.0002466400000000, -0.0003845100000000, 0.0001300400000000 ] - [ -0.0001644100000000, -0.0001208700000000, 0.0003579500000000 ] - [ -0.0001169200000000, -0.0000578900000000, 0.0001264000000000 ] - [ 0.0001224900000000, -0.0001865000000000, 0.0001845600000000 ] - [ 0.0148553800000000, 0.0096662200000000, 0.0090986600000000 ] - [ -0.0000028400000000, 0.0000511400000000, 0.0000433400000000 ] - [ 0.0013200400000000, 0.0069481700000000, 0.0009876000000000 ] - [ 0.0000429000000000, 0.0001788300000000, -0.0000269000000000 ] - [ -0.0003947500000000, -0.0004162600000000, -0.0001970100000000 ] - [ 0.0009220600000000, -0.0009676600000000, -0.0001583700000000 ] - [ -0.0010751600000000, 0.0064088300000000, 0.0044957100000000 ] - [ 0.0001115000000000, 0.0000623000000000, 0.0001079000000000 ] - [ 0.0002947900000000, -0.0015499800000000, 0.0010444400000000 ] - [ 0.0001568900000000, 0.0000380500000000, 0.0000323200000000 ] - [ 0.0010720700000000, -0.0013780400000000, 0.0004157000000000 ] - [ -0.0000942400000000, -0.0004729700000000, -0.0001814100000000 ] - [ 0.0000857700000000, -0.0000953200000000, -0.0000857700000000 ] - [ -0.0001410500000000, -0.0000532100000000, -0.0001180500000000 ] - [ -0.0002539400000000, -0.0001679100000000, 0.0011451200000000 ] - [ 0.0000743500000000, 0.0000310200000000, -0.0000648100000000 ] - [ 0.0003053700000000, 0.0011598400000000, -0.0000127900000000 ] - [ 0.0004113100000000, -0.0007686500000000, 0.0009839600000000 ] - [ 0.0000733300000000, -0.0000816100000000, 0.0000435000000000 ] - [ -0.0001560900000000, -0.0001984600000000, -0.0003283100000000 ] - [ 0.0002884500000000, 0.0017382400000000, -0.0007971100000000 ] - [ 0.0000230100000000, -0.0000587600000000, -0.0000005700000000 ] - [ -0.0000002200000000, 0.0032633400000000, -0.0000998000000000 ] - [ 0.0000157300000000, -0.0001137000000000, -0.0000580300000000 ] - [ 0.0002742100000000, 0.0000138900000000, 0.0001792200000000 ] - [ 0.0003963400000000, -0.0002362200000000, -0.0005025000000000 ] - [ 0.0003171200000000, -0.0006254900000000, -0.0001447600000000 ] - [ -0.0001039500000000, 0.0000151200000000, -0.0000022800000000 ] - [ -0.0000860000000000, 0.0000467700000000, -0.0000769800000000 ] - [ 0.0000146000000000, -0.0001606000000000, 0.0001092100000000 ] - [ 0.0004181100000000, 0.0004513300000000, 0.0002306400000000 ] - [ 0.0001395300000000, 0.0001170300000000, -0.0003445100000000 ] - [ -0.0003629600000000, 0.0007919600000000, 0.0001674100000000 ] - [ -0.0003320300000000, -0.0007108000000000, 0.0001035100000000 ] - [ -0.0003632400000000, 0.0019889000000000, 0.0004273300000000 ] - [ -0.0000924800000000, -0.0004516700000000, -0.0013007000000000 ] - [ -0.0002231200000000, 0.0004541100000000, 0.0000848200000000 ] - [ -0.0000023200000000, 0.0001169900000000, -0.0000904700000000 ] - [ 0.0004538600000000, -0.0057296800000000, 0.0002028400000000 ] - [ -0.0001032700000000, -0.0000599800000000, 0.0000566900000000 ] - [ 0.0001197800000000, -0.0000625800000000, -0.0000708200000000 ] - [ 0.0111514900000000, 0.0113744000000000, 0.0066084100000000 ] - [ -0.0000868200000000, 0.0000615700000000, 0.0001569700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0083197500000000, 0.2911180900000000, -0.0064318000000000 ] - [ -0.0000538200000000, -0.0002496500000000, -0.0003117700000000 ] - [ 0.0260623400000000, -0.0316134600000000, 0.0004886900000000 ] - [ 0.0005186600000000, -0.0001726300000000, -0.0000759100000000 ] - [ 0.0108002900000000, -0.0288408800000000, 0.0221157900000000 ] - [ 0.0002221800000000, 0.0000731000000000, -0.0000587400000000 ] - [ 0.0005524700000000, 0.0002398600000000, 0.0001858500000000 ] - [ 0.0000687500000000, -0.0002973800000000, -0.0005304700000000 ] - [ 0.0005457800000000, -0.0003113000000000, -0.0005184100000000 ] - [ -0.0000555800000000, 0.0008854500000000, 0.0005802100000000 ] - [ -0.0005309300000000, -0.0004516800000000, 0.0005564300000000 ] - [ -0.0004498100000000, -0.0000272300000000, 0.0006516200000000 ] - [ 0.0042361400000000, -0.0103121300000000, 0.0035532200000000 ] - [ -0.0219048400000000, -0.0618748900000000, 0.0187486200000000 ] - [ 0.0048473200000000, -0.0662964600000000, -0.0258374200000000 ] - [ -0.0002170400000000, -0.0006746200000000, 0.0001630500000000 ] - [ 0.0001560700000000, -0.0006732100000000, -0.0002327600000000 ] - [ 0.0008598400000000, -0.0004326100000000, 0.0005509900000000 ] - [ -0.0002710500000000, 0.0002410200000000, 0.0002228900000000 ] - [ -0.0003106800000000, -0.0004150600000000, -0.0002927400000000 ] - [ -0.0002669900000000, -0.0001193000000000, -0.0002435500000000 ] - [ -0.0006496100000000, -0.0002620100000000, -0.0005924000000000 ] - [ 0.0008318400000000, 0.0012665600000000, -0.0003794400000000 ] - [ 0.0001196000000000, 0.0002869200000000, 0.0002717700000000 ] - [ -0.0040417700000000, -0.0097783800000000, -0.0032607200000000 ] - [ -0.0001880000000000, 0.0000362100000000, 0.0003965800000000 ] - [ 0.0000184500000000, -0.0000043600000000, 0.0000450700000000 ] - [ -0.0002261000000000, -0.0000842600000000, -0.0000124400000000 ] - [ -0.0009511600000000, 0.0005655700000000, 0.0005238200000000 ] - [ 0.0003016200000000, -0.0000398700000000, 0.0000078600000000 ] - [ 0.0000406500000000, 0.0001131600000000, 0.0000408800000000 ] - [ 0.0003663300000000, -0.0006561300000000, 0.0002958900000000 ] - [ 0.0001415500000000, 0.0004352900000000, -0.0002847900000000 ] - [ 0.0148915400000000, -0.0514575900000000, 0.0120668900000000 ] - [ 0.0000438700000000, 0.0001839900000000, 0.0000814500000000 ] - [ 0.0014083100000000, 0.0000097100000000, -0.0002682700000000 ] - [ -0.0001937700000000, -0.0004160900000000, 0.0002511100000000 ] - [ -0.0000619000000000, 0.0002393000000000, -0.0003063500000000 ] - [ 0.0001841900000000, -0.0001911400000000, 0.0003442000000000 ] - [ -0.0000623700000000, -0.0000924700000000, 0.0000456200000000 ] - [ -0.0000013700000000, 0.0000624300000000, -0.0000642100000000 ] - [ -0.0148966600000000, -0.0098424100000000, -0.0090421200000000 ] - [ 0.0001265700000000, 0.0000666900000000, 0.0000758200000000 ] - [ -0.0012083300000000, -0.0068749000000000, -0.0006773200000000 ] - [ -0.0001911600000000, -0.0000113700000000, 0.0002076400000000 ] - [ -0.0003085200000000, 0.0003944400000000, -0.0001142800000000 ] - [ -0.0009027600000000, 0.0012246600000000, -0.0005366600000000 ] - [ 0.0010093600000000, -0.0063473900000000, -0.0044602700000000 ] - [ 0.0000377100000000, 0.0001073200000000, 0.0000734100000000 ] - [ -0.0005969000000000, 0.0007964600000000, -0.0010162200000000 ] - [ 0.0000122100000000, 0.0001414900000000, 0.0001176800000000 ] - [ -0.0010429800000000, 0.0010156100000000, 0.0002872600000000 ] - [ 0.0004100700000000, -0.0002286100000000, 0.0002080300000000 ] - [ 0.0000841200000000, -0.0000857800000000, -0.0000652800000000 ] - [ -0.0000076700000000, -0.0001170700000000, -0.0000638600000000 ] - [ -0.0000582800000000, 0.0008695700000000, -0.0011296200000000 ] - [ 0.0000468900000000, 0.0000918800000000, -0.0000583900000000 ] - [ 0.0003895300000000, -0.0011825400000000, -0.0002952100000000 ] - [ -0.0000965300000000, 0.0014178700000000, -0.0009587000000000 ] - [ 0.0001069100000000, -0.0000676700000000, 0.0001266000000000 ] - [ 0.0001798000000000, -0.0001113100000000, -0.0003737500000000 ] - [ -0.0004645300000000, -0.0018569000000000, 0.0005822600000000 ] - [ -0.0001496900000000, -0.0000679100000000, -0.0001273600000000 ] - [ -0.0001217900000000, -0.0030163700000000, -0.0000691800000000 ] - [ 0.0001346100000000, -0.0000565700000000, -0.0001247200000000 ] - [ -0.0003117200000000, 0.0003011200000000, 0.0005330200000000 ] - [ -0.0005799700000000, 0.0000561100000000, 0.0003547900000000 ] - [ 0.0003865100000000, 0.0006503900000000, -0.0001662400000000 ] - [ -0.0000682400000000, 0.0001643500000000, -0.0001431500000000 ] - [ -0.0000945700000000, 0.0001034000000000, -0.0000930100000000 ] - [ -0.0001629800000000, -0.0000089900000000, 0.0000702500000000 ] - [ 0.0002840900000000, -0.0004331100000000, 0.0000801300000000 ] - [ -0.0001682500000000, 0.0001951300000000, -0.0003603400000000 ] - [ -0.0003403000000000, -0.0008249100000000, 0.0001435900000000 ] - [ -0.0003722100000000, 0.0007412500000000, 0.0002085300000000 ] - [ 0.0004515100000000, -0.0020729100000000, -0.0005271100000000 ] - [ 0.0004065800000000, -0.0002514400000000, 0.0012833700000000 ] - [ -0.0000870900000000, 0.0002501000000000, -0.0001072400000000 ] - [ 0.0001570600000000, 0.0000536200000000, -0.0000896400000000 ] - [ 0.0002671500000000, 0.0056260200000000, 0.0001220900000000 ] - [ -0.0000204900000000, -0.0000645200000000, 0.0000678400000000 ] - [ -0.0002442300000000, 0.0001845000000000, -0.0000537500000000 ] - [ -0.0103636000000000, -0.0110297100000000, -0.0063877900000000 ] - [ -0.0000925100000000, 0.0000885200000000, 0.0000126200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0018541700000000, 0.0043498900000000, -0.2674926400000000 ] - [ -0.0003543100000000, 0.0000276400000000, -0.0000272500000000 ] - [ -0.0052909900000000, 0.0034784900000000, 0.0088145900000000 ] - [ 0.0001006900000000, 0.0003210300000000, 0.0000971500000000 ] - [ 0.0232187300000000, -0.0397586100000000, 0.0614088500000000 ] - [ 0.0001727900000000, 0.0004363000000000, -0.0001351200000000 ] - [ -0.0004052500000000, 0.0003461400000000, 0.0002491200000000 ] - [ 0.0003275800000000, -0.0002112300000000, 0.0000046700000000 ] - [ 0.0003204800000000, -0.0001202700000000, 0.0006138000000000 ] - [ -0.0000897300000000, -0.0001317500000000, 0.0007110100000000 ] - [ -0.0003770800000000, -0.0003324300000000, 0.0004555800000000 ] - [ -0.0000996100000000, -0.0000159200000000, -0.0001854200000000 ] - [ 0.0012214800000000, -0.0030957500000000, -0.0024861600000000 ] - [ -0.0104044000000000, -0.0235048100000000, 0.0166816000000000 ] - [ -0.0036210600000000, 0.0444133500000000, 0.0325387800000000 ] - [ -0.0002348600000000, -0.0002823200000000, 0.0002317500000000 ] - [ 0.0002282700000000, -0.0002150600000000, -0.0002899900000000 ] - [ 0.0003463900000000, 0.0000749700000000, 0.0002058400000000 ] - [ -0.0004395300000000, 0.0000790900000000, 0.0003700400000000 ] - [ -0.0003923800000000, -0.0003549700000000, 0.0000352600000000 ] - [ -0.0002431200000000, 0.0002004000000000, -0.0001941000000000 ] - [ -0.0000068100000000, -0.0000986200000000, -0.0004635700000000 ] - [ 0.0004355500000000, 0.0000660800000000, -0.0006812700000000 ] - [ 0.0001926200000000, -0.0001711700000000, 0.0006134600000000 ] - [ -0.0018784200000000, -0.0023021600000000, -0.0011283000000000 ] - [ 0.0002344000000000, -0.0000332000000000, -0.0005094600000000 ] - [ -0.0000343900000000, -0.0000061300000000, 0.0000986300000000 ] - [ 0.0005443900000000, 0.0004464300000000, 0.0006775300000000 ] - [ -0.0003139600000000, 0.0002706100000000, 0.0004243800000000 ] - [ 0.0001315700000000, -0.0000966500000000, 0.0000440200000000 ] - [ 0.0000539800000000, 0.0000495400000000, -0.0000619600000000 ] - [ 0.0004402000000000, -0.0017460900000000, 0.0019775600000000 ] - [ 0.0001462500000000, 0.0003458200000000, -0.0000213200000000 ] - [ 0.0037892400000000, -0.0082135800000000, 0.0150230900000000 ] - [ -0.0001127400000000, 0.0000780500000000, 0.0000744100000000 ] - [ 0.0005232300000000, -0.0003294300000000, -0.0002735100000000 ] - [ -0.0001711200000000, -0.0003843000000000, -0.0000261200000000 ] - [ -0.0000633900000000, -0.0000377000000000, -0.0002981600000000 ] - [ 0.0000501900000000, -0.0001316300000000, 0.0003234900000000 ] - [ -0.0000570600000000, -0.0000564100000000, 0.0001206300000000 ] - [ 0.0001375700000000, -0.0000982600000000, 0.0001672200000000 ] - [ 0.0177118900000000, 0.0052177100000000, 0.0210856100000000 ] - [ 0.0000564700000000, 0.0000521800000000, 0.0000406600000000 ] - [ -0.0231215000000000, 0.0067724700000000, 0.0449568200000000 ] - [ -0.0001432800000000, -0.0000569100000000, 0.0001845700000000 ] - [ -0.0003497700000000, 0.0000104100000000, -0.0001552600000000 ] - [ -0.0009558800000000, 0.0001168500000000, -0.0005436400000000 ] - [ -0.0174160600000000, -0.0008926800000000, 0.0398800000000000 ] - [ 0.0000983400000000, 0.0001044400000000, 0.0000573500000000 ] - [ 0.0003853400000000, -0.0002083600000000, 0.0023798000000000 ] - [ 0.0000949200000000, 0.0000967000000000, 0.0001140500000000 ] - [ -0.0004649100000000, 0.0001127400000000, 0.0003264000000000 ] - [ -0.0001467000000000, -0.0003967500000000, -0.0001142300000000 ] - [ 0.0001340300000000, -0.0000828000000000, -0.0000997000000000 ] - [ -0.0000701700000000, -0.0000829100000000, -0.0000910000000000 ] - [ -0.0002107600000000, 0.0003193300000000, -0.0000809200000000 ] - [ 0.0001753300000000, 0.0002362000000000, -0.0002175700000000 ] - [ 0.0001820300000000, 0.0001596800000000, 0.0000802100000000 ] - [ 0.0003662900000000, 0.0019375700000000, 0.0016020000000000 ] - [ 0.0000898800000000, -0.0001246700000000, 0.0000256300000000 ] - [ 0.0000243600000000, -0.0001360800000000, -0.0005495300000000 ] - [ 0.0006712900000000, -0.0028114800000000, 0.0018920400000000 ] - [ -0.0001959600000000, -0.0001320700000000, -0.0001908900000000 ] - [ -0.0006833300000000, 0.0014660600000000, 0.0009331600000000 ] - [ 0.0000781600000000, -0.0001003500000000, -0.0000724800000000 ] - [ 0.0004787000000000, -0.0001391500000000, -0.0003520400000000 ] - [ -0.0002455600000000, -0.0000501900000000, 0.0000667400000000 ] - [ 0.0003579300000000, -0.0000195500000000, -0.0001286600000000 ] - [ -0.0000963700000000, 0.0000992400000000, -0.0001549700000000 ] - [ -0.0000501800000000, 0.0000723900000000, -0.0001855200000000 ] - [ -0.0001220000000000, -0.0000699000000000, 0.0000445100000000 ] - [ 0.0003266600000000, -0.0000079200000000, 0.0001203800000000 ] - [ -0.0000201100000000, 0.0001524400000000, -0.0003609700000000 ] - [ -0.0003025100000000, 0.0001245300000000, -0.0003182300000000 ] - [ -0.0003900600000000, 0.0000644700000000, 0.0001769000000000 ] - [ -0.0004917000000000, 0.0026136900000000, 0.0006338500000000 ] - [ 0.0002551700000000, -0.0009127400000000, -0.0001049700000000 ] - [ -0.0002091600000000, 0.0004520900000000, -0.0000983200000000 ] - [ 0.0000943500000000, 0.0001143100000000, -0.0000427100000000 ] - [ 0.0004942900000000, 0.0022142400000000, 0.0005660000000000 ] - [ -0.0000341200000000, -0.0000464900000000, 0.0000005000000000 ] - [ -0.0000710400000000, 0.0000354700000000, -0.0000220500000000 ] - [ 0.0176274200000000, 0.0103790000000000, 0.0209844700000000 ] - [ -0.0000829500000000, 0.0000914000000000, 0.0000438700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0021543900000000, -0.0072314300000000, 0.2685594900000000 ] - [ -0.0001325300000000, -0.0004772000000000, -0.0003952600000000 ] - [ 0.0049955500000000, -0.0031836300000000, -0.0091264000000000 ] - [ -0.0005250200000000, 0.0001658000000000, 0.0003536000000000 ] - [ -0.0233238900000000, 0.0411874700000000, -0.0635385400000000 ] - [ 0.0002437500000000, 0.0000495900000000, -0.0003180400000000 ] - [ 0.0008386700000000, 0.0001360800000000, 0.0002027900000000 ] - [ 0.0001533100000000, -0.0002401000000000, -0.0004293100000000 ] - [ 0.0001653700000000, -0.0003298400000000, -0.0001947100000000 ] - [ -0.0003612800000000, 0.0005539700000000, -0.0002240200000000 ] - [ -0.0000419100000000, -0.0001563800000000, -0.0000031100000000 ] - [ -0.0003859500000000, 0.0004633100000000, -0.0002373600000000 ] - [ -0.0007992600000000, 0.0036227300000000, 0.0029978400000000 ] - [ 0.0109881900000000, 0.0230280200000000, -0.0163102500000000 ] - [ 0.0030421400000000, -0.0442037600000000, -0.0315995800000000 ] - [ -0.0002165600000000, -0.0001433000000000, 0.0002532700000000 ] - [ 0.0002230600000000, -0.0002083900000000, -0.0001976900000000 ] - [ 0.0001377600000000, 0.0003775200000000, 0.0002186200000000 ] - [ -0.0000502900000000, 0.0003696100000000, 0.0000508500000000 ] - [ -0.0000341500000000, -0.0001350700000000, -0.0004852200000000 ] - [ -0.0002101900000000, 0.0002187900000000, -0.0002917300000000 ] - [ 0.0004285500000000, -0.0003857800000000, 0.0000130900000000 ] - [ 0.0000147900000000, 0.0003590600000000, 0.0001962600000000 ] - [ 0.0002541000000000, -0.0002462500000000, -0.0001233700000000 ] - [ 0.0018854700000000, 0.0022900100000000, 0.0011436200000000 ] - [ -0.0002346600000000, 0.0000342600000000, 0.0005125400000000 ] - [ 0.0000322900000000, 0.0000061000000000, -0.0000998800000000 ] - [ -0.0005466800000000, -0.0004484800000000, -0.0006890600000000 ] - [ 0.0003401100000000, 0.0000455400000000, 0.0002722500000000 ] - [ 0.0000448000000000, -0.0000783800000000, 0.0001017500000000 ] - [ 0.0001163700000000, 0.0000989600000000, -0.0001146100000000 ] - [ -0.0006303200000000, 0.0015732600000000, -0.0018216300000000 ] - [ 0.0001641500000000, 0.0003497000000000, 0.0000037800000000 ] - [ -0.0044593600000000, 0.0081263100000000, -0.0153750400000000 ] - [ -0.0000622000000000, 0.0000967500000000, 0.0000746400000000 ] - [ -0.0005437300000000, 0.0000191100000000, -0.0004203500000000 ] - [ -0.0001406000000000, -0.0003110300000000, 0.0000428600000000 ] - [ 0.0002395400000000, -0.0001090500000000, 0.0001160000000000 ] - [ -0.0000324100000000, -0.0001799800000000, 0.0003725600000000 ] - [ -0.0001166100000000, -0.0000891800000000, 0.0000552100000000 ] - [ -0.0000315000000000, -0.0000112900000000, -0.0000561600000000 ] - [ -0.0184605600000000, -0.0056431500000000, -0.0213983700000000 ] - [ 0.0000553800000000, 0.0000563300000000, 0.0000680400000000 ] - [ 0.0218228900000000, -0.0061124800000000, -0.0427175400000000 ] - [ -0.0000039600000000, 0.0002362900000000, -0.0000078200000000 ] - [ -0.0003463800000000, -0.0000256500000000, -0.0001553300000000 ] - [ 0.0010199600000000, 0.0002220100000000, -0.0001628400000000 ] - [ 0.0186772600000000, 0.0012378100000000, -0.0421245000000000 ] - [ 0.0000487700000000, 0.0000745600000000, 0.0001172000000000 ] - [ -0.0006997300000000, -0.0004850100000000, -0.0024146300000000 ] - [ 0.0000868700000000, 0.0000783900000000, 0.0000350200000000 ] - [ 0.0003987600000000, -0.0004125000000000, 0.0003837100000000 ] - [ 0.0004628700000000, -0.0002989200000000, 0.0001347400000000 ] - [ 0.0000441900000000, -0.0000909400000000, -0.0000448200000000 ] - [ -0.0000810100000000, -0.0000968400000000, -0.0000815500000000 ] - [ -0.0001057900000000, 0.0003717300000000, 0.0001075800000000 ] - [ -0.0000643600000000, -0.0001262000000000, 0.0001071800000000 ] - [ 0.0005127900000000, -0.0001841400000000, -0.0003932800000000 ] - [ -0.0000620300000000, -0.0012564900000000, -0.0015839200000000 ] - [ 0.0000844700000000, -0.0000238300000000, 0.0001544600000000 ] - [ 0.0000029500000000, -0.0001750400000000, -0.0001461900000000 ] - [ -0.0008500300000000, 0.0027165500000000, -0.0020783900000000 ] - [ 0.0000856900000000, 0.0000244900000000, 0.0000820300000000 ] - [ 0.0005351200000000, -0.0012939500000000, -0.0011097700000000 ] - [ 0.0000661500000000, -0.0000775500000000, -0.0001056500000000 ] - [ -0.0005098400000000, 0.0004518200000000, 0.0010522100000000 ] - [ 0.0000668900000000, -0.0001253700000000, -0.0002212200000000 ] - [ 0.0003376300000000, 0.0000450100000000, -0.0001815000000000 ] - [ -0.0000820900000000, 0.0000747200000000, 0.0000081000000000 ] - [ -0.0001271200000000, 0.0000731700000000, 0.0000054600000000 ] - [ -0.0000279100000000, -0.0001079900000000, 0.0001276700000000 ] - [ 0.0003695200000000, 0.0000252800000000, 0.0001915100000000 ] - [ 0.0000036500000000, 0.0001580200000000, -0.0003344600000000 ] - [ -0.0003913200000000, -0.0001483000000000, 0.0006260600000000 ] - [ -0.0003051600000000, -0.0000442900000000, 0.0001338900000000 ] - [ 0.0005948700000000, -0.0026891300000000, -0.0007637800000000 ] - [ 0.0000587400000000, 0.0002225000000000, 0.0000818400000000 ] - [ -0.0001039800000000, 0.0002446500000000, 0.0000773100000000 ] - [ 0.0000540900000000, 0.0000653800000000, -0.0001308600000000 ] - [ 0.0002021200000000, -0.0022367400000000, -0.0002533500000000 ] - [ -0.0000753600000000, -0.0000592700000000, 0.0001067800000000 ] - [ -0.0000336700000000, 0.0000725600000000, -0.0000865200000000 ] - [ -0.0167514000000000, -0.0097964100000000, -0.0207309400000000 ] - [ -0.0000932100000000, 0.0000554800000000, 0.0001366900000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022140700000000, 0.0038528500000000, -0.0021276400000000 ] - [ 0.0004372100000000, -0.0006497800000000, -0.0001760400000000 ] - [ -0.0001012000000000, -0.0001977500000000, -0.0004315500000000 ] - [ 0.0096008900000000, 0.0025333900000000, 0.0029441200000000 ] - [ -0.0002635200000000, -0.0003443000000000, 0.0002134200000000 ] - [ 0.0001402400000000, 0.0002135700000000, -0.0005379200000000 ] - [ 0.0001815600000000, 0.0002434500000000, 0.0002246200000000 ] - [ 0.0003484000000000, -0.0002797900000000, -0.0001375500000000 ] - [ -0.0008946200000000, 0.0017362100000000, 0.0034582000000000 ] - [ -0.0007400300000000, -0.0000477800000000, -0.0002950500000000 ] - [ -0.0002164500000000, -0.0002818000000000, -0.0000685000000000 ] - [ -0.0013725400000000, 0.0021909900000000, 0.0030723100000000 ] - [ -0.0017712700000000, 0.0042408100000000, -0.0016364900000000 ] - [ 0.0002681400000000, -0.0006959700000000, 0.0000354000000000 ] - [ -0.0007581900000000, -0.0008085400000000, 0.0005847000000000 ] - [ 0.0004097900000000, -0.0000028600000000, 0.0000123600000000 ] - [ -0.0002705200000000, -0.0004091500000000, -0.0007934600000000 ] - [ 0.0009317500000000, -0.0001884400000000, 0.0002049400000000 ] - [ -0.0001459900000000, 0.0001847400000000, 0.0002261400000000 ] - [ -0.0001743600000000, -0.0002550400000000, -0.0002437800000000 ] - [ -0.0001391200000000, 0.0001999000000000, -0.0002797900000000 ] - [ 0.0099376800000000, 0.0020584500000000, 0.0025053300000000 ] - [ 0.0008742500000000, 0.0003784200000000, -0.0004795600000000 ] - [ 0.0003241000000000, -0.0001638800000000, 0.0002150900000000 ] - [ -0.0382198900000000, 0.0014102700000000, -0.0014059800000000 ] - [ 0.0004875300000000, 0.0000642700000000, 0.0000277500000000 ] - [ 0.0005427500000000, 0.0001507100000000, -0.0000629300000000 ] - [ -0.0001910100000000, 0.0000276200000000, 0.0001500700000000 ] - [ 0.0043720800000000, -0.0055255000000000, -0.0069598500000000 ] - [ 0.0002888300000000, -0.0000655500000000, -0.0001089400000000 ] - [ -0.0005586600000000, -0.0001161900000000, -0.0003015300000000 ] - [ 0.0001276900000000, -0.0003030900000000, 0.0002304100000000 ] - [ 0.0002660000000000, 0.0003908200000000, 0.0000135700000000 ] - [ 0.0048051200000000, 0.0018320800000000, 0.0030624600000000 ] - [ -0.0001158200000000, 0.0000816600000000, 0.0000581500000000 ] - [ 0.0037572800000000, -0.0056270800000000, -0.0073863500000000 ] - [ -0.0000510100000000, -0.0003047600000000, 0.0000499600000000 ] - [ 0.0000689400000000, -0.0004473700000000, -0.0001035300000000 ] - [ -0.0000492600000000, -0.0002391300000000, 0.0006597500000000 ] - [ -0.0007344600000000, -0.0002648700000000, -0.0001280600000000 ] - [ -0.0006860200000000, 0.0001274900000000, -0.0002844600000000 ] - [ 0.0005324100000000, -0.0000004300000000, 0.0003224600000000 ] - [ 0.0003462700000000, 0.0001053300000000, 0.0000414900000000 ] - [ 0.0002640600000000, -0.0000732400000000, 0.0000473200000000 ] - [ -0.0007248000000000, -0.0003183400000000, 0.0001170800000000 ] - [ -0.0004107600000000, -0.0000331100000000, -0.0001559400000000 ] - [ -0.0000715400000000, 0.0004144900000000, -0.0004521000000000 ] - [ 0.0000764900000000, -0.0001302000000000, 0.0000585000000000 ] - [ 0.0000531900000000, 0.0001191400000000, 0.0000796500000000 ] - [ -0.0001130100000000, -0.0001349900000000, -0.0000349600000000 ] - [ -0.0006671400000000, 0.0002786400000000, 0.0007051500000000 ] - [ -0.0000886400000000, 0.0001012600000000, 0.0002417500000000 ] - [ 0.0000953200000000, -0.0003008700000000, -0.0000368700000000 ] - [ 0.0000522400000000, -0.0000867900000000, -0.0000843600000000 ] - [ -0.0001047600000000, -0.0000614800000000, -0.0000898700000000 ] - [ 0.0034141300000000, -0.0028278800000000, 0.0009916500000000 ] - [ 0.0000296700000000, 0.0000337000000000, -0.0000353300000000 ] - [ 0.0004406500000000, -0.0000176700000000, -0.0000933600000000 ] - [ 0.0002051300000000, 0.0005611300000000, -0.0000034300000000 ] - [ 0.0000878600000000, -0.0000538900000000, 0.0001156800000000 ] - [ 0.0000239300000000, -0.0001217000000000, -0.0003228800000000 ] - [ 0.0000880200000000, -0.0002239100000000, -0.0001337300000000 ] - [ 0.0002329900000000, 0.0000078300000000, -0.0000635200000000 ] - [ 0.0003856000000000, 0.0001776600000000, 0.0001524600000000 ] - [ -0.0005761200000000, -0.0004941700000000, -0.0000588100000000 ] - [ 0.0000136500000000, 0.0001895400000000, 0.0003655700000000 ] - [ -0.0008496800000000, 0.0001076200000000, 0.0005602900000000 ] - [ 0.0003724100000000, 0.0000098400000000, -0.0000869200000000 ] - [ 0.0001186800000000, 0.0001029300000000, -0.0002505800000000 ] - [ -0.0000979000000000, 0.0000923900000000, -0.0000622900000000 ] - [ 0.0000259800000000, -0.0002317300000000, -0.0001128400000000 ] - [ 0.0002888700000000, 0.0000033300000000, 0.0001619300000000 ] - [ -0.0000580700000000, 0.0000733000000000, -0.0000298700000000 ] - [ -0.0003232200000000, -0.0000162000000000, 0.0002286200000000 ] - [ -0.0002565700000000, 0.0000179400000000, 0.0002238200000000 ] - [ 0.0001870200000000, -0.0002382900000000, -0.0000447200000000 ] - [ 0.0037434700000000, -0.0035101500000000, 0.0009023500000000 ] - [ -0.0002207600000000, 0.0003950200000000, -0.0000672000000000 ] - [ 0.0001828500000000, -0.0000501800000000, -0.0002829900000000 ] - [ 0.0054890300000000, 0.0016953500000000, 0.0033428300000000 ] - [ -0.0000863300000000, -0.0000659600000000, 0.0000725000000000 ] - [ -0.0007913100000000, 0.0002342200000000, -0.0003923300000000 ] - [ 0.0003036600000000, -0.0001250600000000, 0.0000855400000000 ] - [ -0.0001151700000000, -0.0003034800000000, 0.0000784900000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005274400000000, 0.0007431000000000, -0.0005695400000000 ] - [ 0.0013703600000000, 0.0004496400000000, 0.0007533200000000 ] - [ -0.0008501900000000, 0.0002735300000000, -0.0000754900000000 ] - [ 0.0513084100000000, 0.0087156200000000, 0.0114635700000000 ] - [ 0.0001502800000000, 0.0002031200000000, -0.0003094900000000 ] - [ 0.0013822300000000, 0.0004108200000000, -0.0005054600000000 ] - [ -0.0001915900000000, 0.0002580700000000, 0.0002379400000000 ] - [ 0.0002269600000000, -0.0001717700000000, -0.0004891000000000 ] - [ 0.0001371700000000, -0.0003563100000000, -0.0010737200000000 ] - [ -0.0000342100000000, 0.0003789400000000, 0.0002286300000000 ] - [ -0.0009356400000000, -0.0001867700000000, 0.0003111100000000 ] - [ -0.0003344600000000, 0.0006023300000000, 0.0009232700000000 ] - [ 0.0002876000000000, -0.0011960800000000, 0.0007727300000000 ] - [ 0.0010257700000000, -0.0003791400000000, 0.0000264800000000 ] - [ -0.0003662500000000, -0.0003883300000000, 0.0004102000000000 ] - [ 0.0013138700000000, 0.0006948200000000, 0.0012340300000000 ] - [ -0.0005882800000000, -0.0005047700000000, -0.0007420000000000 ] - [ 0.0026556000000000, 0.0004653200000000, 0.0012744700000000 ] - [ -0.0002741500000000, 0.0001909700000000, 0.0004558700000000 ] - [ 0.0002223800000000, -0.0002549200000000, -0.0002322700000000 ] - [ -0.0002737200000000, 0.0003888400000000, -0.0002020800000000 ] - [ -0.0054522100000000, -0.0024620700000000, -0.0028885500000000 ] - [ 0.0025542800000000, 0.0013041000000000, 0.0002069500000000 ] - [ 0.0002418000000000, -0.0003692000000000, 0.0002293400000000 ] - [ 0.0038150700000000, -0.0008566200000000, -0.0016443300000000 ] - [ -0.0000770900000000, -0.0000363900000000, -0.0000042900000000 ] - [ -0.0000515600000000, -0.0000201800000000, -0.0000067100000000 ] - [ 0.0000170700000000, -0.0000484900000000, -0.0000148700000000 ] - [ -0.0774377500000000, -0.0087478200000000, -0.0113271300000000 ] - [ -0.0000147200000000, -0.0002067600000000, 0.0002170600000000 ] - [ 0.0037333000000000, -0.0006122400000000, -0.0013951200000000 ] - [ -0.0000168200000000, -0.0000596700000000, 0.0001621800000000 ] - [ -0.0006231800000000, -0.0000567400000000, 0.0017045300000000 ] - [ -0.0013728600000000, -0.0024251300000000, -0.0004993100000000 ] - [ -0.0001101000000000, 0.0000691500000000, 0.0000354500000000 ] - [ 0.0119806300000000, -0.0015422200000000, -0.0019879200000000 ] - [ -0.0002749700000000, -0.0001584500000000, -0.0017550300000000 ] - [ 0.0001120300000000, -0.0000551800000000, -0.0000751200000000 ] - [ 0.0010215800000000, -0.0002267200000000, 0.0004481100000000 ] - [ 0.0005936000000000, 0.0004889300000000, 0.0007899400000000 ] - [ 0.0012749200000000, 0.0022822300000000, -0.0006340400000000 ] - [ 0.0000418700000000, -0.0000339900000000, 0.0000842300000000 ] - [ 0.0001868700000000, 0.0000314800000000, 0.0002594800000000 ] - [ 0.0001370900000000, 0.0001155900000000, 0.0001008500000000 ] - [ 0.0006062700000000, 0.0008377500000000, -0.0000040700000000 ] - [ -0.0002652600000000, -0.0002041600000000, -0.0002123600000000 ] - [ 0.0008958700000000, 0.0002264900000000, -0.0003860500000000 ] - [ -0.0000671800000000, 0.0001084000000000, 0.0001410000000000 ] - [ 0.0001086900000000, 0.0000963800000000, 0.0000993700000000 ] - [ -0.0001956100000000, -0.0003447500000000, -0.0002115800000000 ] - [ 0.0008642800000000, -0.0000352100000000, -0.0003016600000000 ] - [ -0.0009153500000000, -0.0002538200000000, 0.0003912900000000 ] - [ 0.0001662000000000, -0.0004657300000000, 0.0003529900000000 ] - [ 0.0001183300000000, -0.0000675900000000, -0.0000299200000000 ] - [ -0.0001041600000000, -0.0001087500000000, -0.0000952100000000 ] - [ -0.0009383700000000, 0.0007644700000000, -0.0024352600000000 ] - [ 0.0000792800000000, 0.0000569100000000, -0.0000358500000000 ] - [ -0.0004926400000000, 0.0017541100000000, 0.0000213000000000 ] - [ 0.0002042400000000, 0.0003464700000000, 0.0001952100000000 ] - [ 0.0001100100000000, -0.0000877800000000, 0.0000429300000000 ] - [ -0.0004564900000000, -0.0000999900000000, -0.0002931700000000 ] - [ -0.0000449000000000, -0.0000590300000000, -0.0002189600000000 ] - [ -0.0000207000000000, -0.0000582500000000, -0.0000940700000000 ] - [ 0.0002221900000000, 0.0003270600000000, -0.0001117200000000 ] - [ 0.0017935200000000, -0.0014557900000000, 0.0016866100000000 ] - [ 0.0004455400000000, 0.0001055300000000, 0.0002968800000000 ] - [ -0.0002693100000000, 0.0008472600000000, 0.0014213400000000 ] - [ 0.0004343800000000, 0.0003533200000000, -0.0001706000000000 ] - [ -0.0000256000000000, 0.0001361200000000, -0.0001700300000000 ] - [ -0.0001020000000000, 0.0000797700000000, -0.0000593600000000 ] - [ -0.0001080900000000, -0.0000134200000000, 0.0000444500000000 ] - [ 0.0002870700000000, 0.0001881400000000, 0.0001832300000000 ] - [ -0.0011129700000000, 0.0002589600000000, -0.0005036500000000 ] - [ -0.0004292100000000, -0.0002943900000000, 0.0001908400000000 ] - [ -0.0003972900000000, -0.0016978800000000, -0.0001317500000000 ] - [ 0.0000726000000000, -0.0000751100000000, -0.0001500400000000 ] - [ 0.0006437300000000, -0.0005654600000000, 0.0024238600000000 ] - [ -0.0001401100000000, 0.0004243800000000, -0.0002977800000000 ] - [ 0.0001043500000000, -0.0000326200000000, -0.0000244800000000 ] - [ 0.0014279100000000, 0.0024352700000000, 0.0002495500000000 ] - [ -0.0000679700000000, -0.0000519200000000, 0.0000288800000000 ] - [ 0.0006644500000000, -0.0003250800000000, 0.0005501700000000 ] - [ -0.0000150800000000, 0.0000868700000000, -0.0001791800000000 ] - [ 0.0009358600000000, 0.0001524200000000, 0.0018986600000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000773500000000, -0.0011601400000000, 0.0000870100000000 ] - [ -0.0018197300000000, -0.0008822400000000, -0.0011788800000000 ] - [ 0.0004373200000000, 0.0002098300000000, -0.0003802300000000 ] - [ -0.0490895100000000, -0.0076324800000000, -0.0102494800000000 ] - [ 0.0003271400000000, 0.0002456200000000, -0.0001078900000000 ] - [ -0.0009760400000000, 0.0000744000000000, 0.0000351600000000 ] - [ 0.0006084000000000, 0.0002237200000000, 0.0002148200000000 ] - [ 0.0002571900000000, -0.0002840400000000, 0.0000682400000000 ] - [ 0.0003353600000000, -0.0000880600000000, 0.0014960300000000 ] - [ -0.0004251900000000, 0.0000342000000000, 0.0002488700000000 ] - [ 0.0005251300000000, -0.0002969100000000, 0.0001417800000000 ] - [ -0.0001465200000000, -0.0001474800000000, -0.0013370600000000 ] - [ 0.0001540300000000, 0.0016174800000000, -0.0002922800000000 ] - [ -0.0006128200000000, -0.0001137500000000, 0.0004296100000000 ] - [ -0.0001195200000000, -0.0000734000000000, 0.0000126200000000 ] - [ -0.0017347800000000, -0.0011269700000000, -0.0007408400000000 ] - [ 0.0010412500000000, 0.0000877500000000, 0.0002463500000000 ] - [ -0.0021335200000000, -0.0000054100000000, -0.0007952500000000 ] - [ -0.0002070300000000, 0.0002592200000000, -0.0000351500000000 ] - [ -0.0006411200000000, -0.0002307900000000, -0.0002224900000000 ] - [ -0.0001784300000000, 0.0000278800000000, -0.0002824800000000 ] - [ 0.0058984500000000, 0.0019952400000000, 0.0024543800000000 ] - [ -0.0020653200000000, -0.0008205500000000, -0.0006606500000000 ] - [ 0.0002131900000000, -0.0000486500000000, 0.0002526700000000 ] - [ -0.0043206300000000, 0.0010402500000000, 0.0018823000000000 ] - [ 0.0000816800000000, 0.0000332000000000, 0.0000066400000000 ] - [ 0.0000587900000000, 0.0000224600000000, 0.0000017600000000 ] - [ -0.0000181700000000, 0.0000484700000000, 0.0000146300000000 ] - [ 0.0752204500000000, 0.0081797300000000, 0.0109668500000000 ] - [ 0.0001955100000000, 0.0000331900000000, -0.0000742800000000 ] - [ -0.0034697500000000, 0.0007200300000000, 0.0011604300000000 ] - [ -0.0001595900000000, -0.0001187900000000, -0.0000298500000000 ] - [ 0.0009183900000000, 0.0007507300000000, -0.0017136100000000 ] - [ 0.0006912000000000, 0.0024656500000000, 0.0001952900000000 ] - [ -0.0000711600000000, 0.0001022900000000, 0.0001033200000000 ] - [ -0.0121025300000000, 0.0012506300000000, 0.0013049300000000 ] - [ -0.0000284500000000, -0.0005354600000000, 0.0017651300000000 ] - [ 0.0000619200000000, -0.0000866200000000, -0.0001055100000000 ] - [ -0.0010015700000000, -0.0000766300000000, 0.0002509300000000 ] - [ -0.0007652500000000, -0.0006194800000000, -0.0006011800000000 ] - [ -0.0011659400000000, -0.0023521800000000, 0.0007294400000000 ] - [ 0.0001017600000000, -0.0001456600000000, 0.0000798900000000 ] - [ -0.0000699300000000, 0.0000854200000000, -0.0001413800000000 ] - [ 0.0000444000000000, 0.0000333900000000, 0.0000856300000000 ] - [ -0.0007420100000000, -0.0006432700000000, 0.0001785800000000 ] - [ -0.0004306600000000, 0.0001877600000000, -0.0000904800000000 ] - [ -0.0008753500000000, 0.0000760700000000, -0.0003104300000000 ] - [ -0.0000561500000000, 0.0000090900000000, -0.0000313500000000 ] - [ 0.0000298800000000, 0.0000923600000000, 0.0000719100000000 ] - [ -0.0001109800000000, -0.0003531600000000, 0.0001690000000000 ] - [ -0.0006755400000000, 0.0002012800000000, 0.0004373900000000 ] - [ 0.0008941100000000, -0.0000435800000000, 0.0003017800000000 ] - [ 0.0001364900000000, -0.0002319000000000, -0.0003281600000000 ] - [ 0.0000632300000000, -0.0001062600000000, -0.0001098500000000 ] - [ -0.0000397200000000, -0.0000720500000000, -0.0000797900000000 ] - [ 0.0006450200000000, -0.0000764000000000, 0.0024749400000000 ] - [ 0.0000388600000000, 0.0000572800000000, -0.0000811500000000 ] - [ 0.0011832600000000, -0.0017734300000000, -0.0003245300000000 ] - [ 0.0001030800000000, 0.0003522900000000, -0.0001537400000000 ] - [ 0.0000646600000000, -0.0000496600000000, 0.0001441200000000 ] - [ 0.0004818700000000, -0.0002025100000000, -0.0004006900000000 ] - [ -0.0001326300000000, -0.0000856500000000, 0.0000254800000000 ] - [ -0.0000939900000000, -0.0000568300000000, -0.0000241100000000 ] - [ -0.0003596700000000, -0.0001421800000000, -0.0000489200000000 ] - [ -0.0016443000000000, 0.0012270600000000, -0.0018268600000000 ] - [ -0.0004730300000000, 0.0001975600000000, 0.0003975900000000 ] - [ 0.0000511100000000, -0.0010069300000000, -0.0015462300000000 ] - [ 0.0002620600000000, -0.0003244700000000, -0.0001323300000000 ] - [ -0.0001574500000000, 0.0000365600000000, 0.0000277800000000 ] - [ -0.0000748200000000, 0.0000609500000000, -0.0001193800000000 ] - [ -0.0000320700000000, -0.0001685600000000, 0.0001294400000000 ] - [ 0.0004116800000000, -0.0001659100000000, 0.0001209200000000 ] - [ 0.0010936900000000, 0.0000416500000000, -0.0001866400000000 ] - [ -0.0002667700000000, 0.0002697200000000, 0.0001109200000000 ] - [ -0.0003013800000000, 0.0017192200000000, 0.0004333800000000 ] - [ 0.0000563900000000, -0.0000462300000000, 0.0000371100000000 ] - [ -0.0003449800000000, -0.0001253800000000, -0.0024667900000000 ] - [ -0.0001629400000000, 0.0002734100000000, 0.0002701500000000 ] - [ 0.0000353200000000, 0.0002145700000000, -0.0001510900000000 ] - [ -0.0007561600000000, -0.0024738500000000, 0.0000556600000000 ] - [ -0.0000500100000000, -0.0000656500000000, 0.0000885900000000 ] - [ -0.0007729100000000, 0.0004334400000000, -0.0006621400000000 ] - [ 0.0001925800000000, 0.0000918800000000, 0.0000466800000000 ] - [ -0.0011161700000000, -0.0000233900000000, -0.0017329300000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002130400000000, -0.0006088800000000, -0.0001371800000000 ] - [ -0.0000390800000000, -0.0004598700000000, 0.0000665900000000 ] - [ -0.0002059700000000, 0.0002772400000000, -0.0002536300000000 ] - [ 0.0117055800000000, 0.0154023600000000, 0.0044526100000000 ] - [ 0.0001990000000000, 0.0000691400000000, -0.0001274500000000 ] - [ 0.0003367700000000, 0.0004832700000000, -0.0003823400000000 ] - [ 0.0001523700000000, 0.0002516600000000, 0.0002335100000000 ] - [ 0.0002604500000000, -0.0002318700000000, -0.0001807200000000 ] - [ 0.0001521700000000, 0.0001889700000000, 0.0004430100000000 ] - [ -0.0001853400000000, 0.0001475400000000, 0.0002700200000000 ] - [ -0.0002507600000000, -0.0002281600000000, 0.0002023800000000 ] - [ -0.0001972100000000, 0.0002744400000000, -0.0000957800000000 ] - [ -0.0003421400000000, 0.0000321900000000, 0.0000755200000000 ] - [ 0.0001831400000000, -0.0007194000000000, 0.0001049200000000 ] - [ -0.0005539700000000, -0.0006091700000000, 0.0004440200000000 ] - [ 0.0012749900000000, -0.0012998200000000, 0.0003000600000000 ] - [ -0.0000216400000000, -0.0003346100000000, -0.0005453200000000 ] - [ 0.0007907200000000, 0.0000296100000000, 0.0006330400000000 ] - [ -0.0002324800000000, 0.0001777500000000, 0.0002328700000000 ] - [ -0.0001199600000000, -0.0002846300000000, -0.0002583900000000 ] - [ -0.0002076500000000, 0.0002264700000000, -0.0002751600000000 ] - [ 0.0001573800000000, 0.0001579200000000, -0.0000714800000000 ] - [ 0.0002667500000000, -0.0010001000000000, -0.0005102200000000 ] - [ 0.0002264000000000, -0.0002317000000000, 0.0002532700000000 ] - [ -0.0055872600000000, 0.0035458900000000, 0.0032045100000000 ] - [ 0.0002583700000000, 0.0001077200000000, -0.0000714000000000 ] - [ 0.0000821400000000, 0.0000446500000000, -0.0000655600000000 ] - [ -0.0000344000000000, -0.0000617800000000, 0.0000024300000000 ] - [ -0.0084658300000000, -0.0148799400000000, -0.0083497800000000 ] - [ 0.0000747500000000, -0.0001307900000000, 0.0001182100000000 ] - [ -0.0009282000000000, -0.0005483300000000, -0.0003328700000000 ] - [ -0.0000645900000000, -0.0000665000000000, 0.0001177200000000 ] - [ 0.0000516600000000, 0.0002151300000000, 0.0002775400000000 ] - [ -0.0007217900000000, 0.0005073700000000, -0.0000781100000000 ] - [ -0.0000952300000000, 0.0000899800000000, 0.0000753200000000 ] - [ -0.0013963900000000, 0.0002337000000000, 0.0000509500000000 ] - [ -0.0001100500000000, -0.0003808300000000, -0.0001699000000000 ] - [ 0.0000863500000000, -0.0001294600000000, -0.0000705800000000 ] - [ 0.0000878100000000, -0.0001762900000000, 0.0003866300000000 ] - [ -0.0001681800000000, -0.0001824200000000, 0.0001698700000000 ] - [ 0.0025522500000000, 0.0011879300000000, 0.0000289500000000 ] - [ 0.0001375600000000, -0.0000158700000000, 0.0001019000000000 ] - [ 0.0000941300000000, 0.0000362000000000, 0.0001375400000000 ] - [ 0.0001492400000000, 0.0002080800000000, 0.0000708200000000 ] - [ -0.0001582800000000, 0.0000272000000000, -0.0000026900000000 ] - [ -0.0003447200000000, -0.0000486900000000, -0.0001542100000000 ] - [ 0.0000776900000000, 0.0001794200000000, -0.0003650100000000 ] - [ -0.0000614700000000, 0.0001201400000000, 0.0001020500000000 ] - [ 0.0000742600000000, 0.0000969800000000, 0.0000838200000000 ] - [ -0.0001545500000000, -0.0003328300000000, -0.0000680800000000 ] - [ 0.0002652200000000, -0.0000431200000000, 0.0000714300000000 ] - [ -0.0001128500000000, 0.0000167900000000, 0.0002802700000000 ] - [ 0.0001443700000000, -0.0003332500000000, 0.0000270000000000 ] - [ 0.0000880400000000, -0.0000883500000000, -0.0000764800000000 ] - [ -0.0000850600000000, -0.0000748300000000, -0.0000831600000000 ] - [ 0.0001333200000000, 0.0001330800000000, 0.0001032700000000 ] - [ 0.0000588700000000, 0.0000595800000000, -0.0000496800000000 ] - [ 0.0005204800000000, -0.0001377600000000, -0.0001146100000000 ] - [ 0.0001746500000000, 0.0003668400000000, 0.0000412200000000 ] - [ 0.0000928500000000, -0.0000655300000000, 0.0001026700000000 ] - [ -0.0000431600000000, -0.0001225800000000, -0.0003071700000000 ] - [ -0.0000451700000000, -0.0000116800000000, -0.0002681500000000 ] - [ -0.0001017900000000, -0.0001228400000000, -0.0000825600000000 ] - [ 0.0003651700000000, 0.0007671800000000, -0.0001448200000000 ] - [ -0.0019381600000000, -0.0006210100000000, -0.0007950000000000 ] - [ 0.0000370600000000, 0.0001631100000000, 0.0003478300000000 ] - [ 0.0010600500000000, 0.0002053500000000, 0.0009422900000000 ] - [ 0.0003510000000000, 0.0000160300000000, -0.0001427500000000 ] - [ -0.0000928700000000, 0.0000772300000000, -0.0000943400000000 ] - [ -0.0000852200000000, 0.0000848800000000, -0.0000843600000000 ] - [ -0.0000638400000000, -0.0001076600000000, 0.0000792700000000 ] - [ 0.0003486000000000, 0.0000545700000000, 0.0001739100000000 ] - [ -0.0001233900000000, 0.0000837600000000, -0.0002807900000000 ] - [ -0.0003580800000000, 0.0000153400000000, 0.0001652500000000 ] - [ -0.0004962000000000, -0.0007552900000000, 0.0000540400000000 ] - [ 0.0000573200000000, -0.0000479400000000, -0.0000656200000000 ] - [ 0.0000782200000000, -0.0003783300000000, -0.0003470900000000 ] - [ -0.0001681200000000, 0.0003697100000000, -0.0000501400000000 ] - [ 0.0000918300000000, 0.0000305100000000, -0.0000669700000000 ] - [ 0.0008051700000000, -0.0007978300000000, -0.0001329600000000 ] - [ -0.0000577700000000, -0.0000528000000000, 0.0000527100000000 ] - [ 0.0001687300000000, -0.0000552700000000, 0.0000171300000000 ] - [ 0.0000902100000000, 0.0000926200000000, -0.0000863500000000 ] - [ 0.0002687300000000, -0.0000774800000000, 0.0007404900000000 ]- atom: 29 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002468200000000, 0.0002275900000000, -0.0003607800000000 ] - [ -0.0004654200000000, -0.0000117200000000, -0.0004378000000000 ] - [ -0.0001724700000000, 0.0002208100000000, -0.0002064200000000 ] - [ -0.0120933600000000, -0.0149999500000000, -0.0040051700000000 ] - [ 0.0003028300000000, 0.0003938800000000, -0.0002489700000000 ] - [ 0.0000353700000000, 0.0000119400000000, -0.0000766900000000 ] - [ 0.0002177300000000, 0.0002477600000000, 0.0002295900000000 ] - [ 0.0002407300000000, -0.0002299000000000, -0.0001956800000000 ] - [ 0.0003498800000000, -0.0006577400000000, -0.0000718600000000 ] - [ -0.0002760900000000, 0.0002212900000000, 0.0002280500000000 ] - [ -0.0001284700000000, -0.0002694000000000, 0.0002550200000000 ] - [ -0.0003006900000000, 0.0001879800000000, -0.0002770300000000 ] - [ 0.0008064700000000, 0.0003500300000000, 0.0004223300000000 ] - [ 0.0001950200000000, 0.0002254200000000, 0.0003534200000000 ] - [ 0.0000582400000000, 0.0001541300000000, -0.0000725400000000 ] - [ -0.0017316500000000, 0.0009010400000000, 0.0001932300000000 ] - [ 0.0004886400000000, -0.0000362200000000, 0.0000486600000000 ] - [ -0.0002977600000000, 0.0004267200000000, -0.0002626200000000 ] - [ -0.0002638200000000, 0.0002832100000000, 0.0001413300000000 ] - [ -0.0002549500000000, -0.0002150700000000, -0.0002016500000000 ] - [ -0.0002506100000000, 0.0001459300000000, -0.0002228300000000 ] - [ 0.0002296100000000, -0.0006561700000000, -0.0003882600000000 ] - [ 0.0001846700000000, 0.0013827200000000, 0.0000166200000000 ] - [ 0.0002371800000000, -0.0001394100000000, 0.0002461000000000 ] - [ 0.0055621700000000, -0.0036095300000000, -0.0032020400000000 ] - [ -0.0002587500000000, -0.0001049400000000, 0.0000710200000000 ] - [ -0.0000834300000000, -0.0000450300000000, 0.0000667000000000 ] - [ 0.0000334900000000, 0.0000631900000000, -0.0000028300000000 ] - [ 0.0084556700000000, 0.0153419600000000, 0.0090317700000000 ] - [ 0.0001072300000000, -0.0000530100000000, 0.0000383500000000 ] - [ 0.0010937900000000, 0.0007048100000000, 0.0001631200000000 ] - [ -0.0001127300000000, -0.0001084900000000, 0.0000297400000000 ] - [ 0.0002681100000000, 0.0004813200000000, -0.0003105200000000 ] - [ 0.0000236600000000, -0.0004757300000000, -0.0002351200000000 ] - [ -0.0000843100000000, 0.0000875600000000, 0.0000796400000000 ] - [ 0.0013859900000000, -0.0005554200000000, -0.0007473900000000 ] - [ -0.0002036100000000, -0.0003118800000000, 0.0001954100000000 ] - [ 0.0000771500000000, -0.0000306400000000, -0.0001086200000000 ] - [ -0.0000551400000000, -0.0001438700000000, 0.0003091100000000 ] - [ -0.0000036600000000, 0.0000292100000000, 0.0000007500000000 ] - [ -0.0023985500000000, -0.0012617300000000, 0.0000697400000000 ] - [ 0.0000160800000000, -0.0001616400000000, 0.0000674000000000 ] - [ 0.0000015400000000, 0.0000734700000000, -0.0000424000000000 ] - [ 0.0000236600000000, -0.0000557700000000, 0.0001099500000000 ] - [ 0.0000051300000000, 0.0001495800000000, 0.0001810800000000 ] - [ -0.0003466800000000, 0.0000322000000000, -0.0001628600000000 ] - [ -0.0000637500000000, 0.0001363300000000, -0.0003254100000000 ] - [ -0.0000448600000000, -0.0000161800000000, -0.0000025800000000 ] - [ 0.0000712100000000, 0.0000802900000000, 0.0000886300000000 ] - [ -0.0001638300000000, -0.0003614700000000, 0.0000425900000000 ] - [ -0.0000866900000000, 0.0002132400000000, 0.0000880000000000 ] - [ 0.0000890600000000, -0.0003365600000000, 0.0004131500000000 ] - [ 0.0001724200000000, -0.0003588700000000, -0.0000066700000000 ] - [ 0.0000907400000000, -0.0000924800000000, -0.0000816000000000 ] - [ -0.0000621800000000, -0.0000950800000000, -0.0000917800000000 ] - [ -0.0004523700000000, 0.0005610300000000, -0.0000823100000000 ] - [ 0.0000415000000000, 0.0000468200000000, -0.0000498700000000 ] - [ 0.0001755900000000, 0.0001031800000000, -0.0002035800000000 ] - [ 0.0001447600000000, 0.0003290100000000, -0.0000104900000000 ] - [ 0.0000762200000000, -0.0000911000000000, 0.0000753700000000 ] - [ 0.0000705800000000, -0.0001966800000000, -0.0003854200000000 ] - [ -0.0001302600000000, -0.0001466600000000, 0.0000918800000000 ] - [ 0.0000079000000000, 0.0000102900000000, -0.0000163400000000 ] - [ -0.0005270300000000, -0.0006080800000000, -0.0000195500000000 ] - [ 0.0021110000000000, 0.0004529200000000, 0.0006284400000000 ] - [ -0.0000646400000000, 0.0001558000000000, 0.0003457700000000 ] - [ -0.0012228900000000, -0.0003796700000000, -0.0010849200000000 ] - [ 0.0003383900000000, -0.0000051500000000, -0.0001729500000000 ] - [ -0.0000916800000000, 0.0001032600000000, -0.0000618500000000 ] - [ -0.0000813900000000, 0.0000732100000000, -0.0000904400000000 ] - [ -0.0000797500000000, -0.0000597600000000, 0.0000949000000000 ] - [ 0.0003444000000000, -0.0000354700000000, 0.0001444000000000 ] - [ 0.0000913000000000, 0.0002379400000000, -0.0004177300000000 ] - [ -0.0003286800000000, -0.0000221700000000, 0.0001483000000000 ] - [ -0.0001985200000000, 0.0007834100000000, 0.0002646300000000 ] - [ 0.0000464100000000, -0.0000535400000000, -0.0000330100000000 ] - [ 0.0002365900000000, -0.0003117200000000, 0.0003359000000000 ] - [ -0.0001485100000000, 0.0003230400000000, 0.0000249300000000 ] - [ 0.0000471200000000, 0.0001450100000000, -0.0001067200000000 ] - [ -0.0001244100000000, 0.0007794300000000, 0.0004522100000000 ] - [ -0.0000400200000000, -0.0000576400000000, 0.0000486300000000 ] - [ -0.0002710800000000, 0.0001594900000000, -0.0001262900000000 ] - [ 0.0000849100000000, 0.0000824000000000, -0.0000654900000000 ] - [ -0.0004286300000000, 0.0002416800000000, -0.0005607500000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002911600000000, -0.0003649100000000, -0.0001727800000000 ] - [ 0.0013536100000000, 0.0002499500000000, -0.0012861400000000 ] - [ -0.0002257700000000, 0.0002376600000000, -0.0002325800000000 ] - [ 0.0146999300000000, 0.0043777900000000, 0.0171144100000000 ] - [ 0.0001438900000000, 0.0001238200000000, -0.0000893200000000 ] - [ 0.0002327400000000, 0.0004095000000000, -0.0008728900000000 ] - [ 0.0001454000000000, 0.0002465500000000, 0.0002302800000000 ] - [ 0.0002495300000000, -0.0002348200000000, -0.0002762300000000 ] - [ -0.0003185800000000, 0.0003337000000000, 0.0000924900000000 ] - [ -0.0003310000000000, 0.0002118200000000, 0.0000470500000000 ] - [ -0.0002136400000000, -0.0002054000000000, 0.0002785000000000 ] - [ -0.0002736500000000, 0.0000373100000000, -0.0007121100000000 ] - [ 0.0001312100000000, 0.0001109500000000, 0.0003191000000000 ] - [ 0.0001802800000000, -0.0002916200000000, 0.0004150600000000 ] - [ -0.0001995600000000, -0.0002066300000000, 0.0000697800000000 ] - [ 0.0006509800000000, -0.0003774700000000, 0.0000495300000000 ] - [ -0.0002489400000000, -0.0003660600000000, -0.0009452700000000 ] - [ 0.0003820300000000, 0.0005226600000000, -0.0009902100000000 ] - [ -0.0002089800000000, 0.0001877200000000, 0.0002543300000000 ] - [ -0.0001220200000000, -0.0002668700000000, -0.0002624000000000 ] - [ -0.0002095900000000, 0.0001852000000000, -0.0002714200000000 ] - [ 0.0000993400000000, -0.0001019900000000, 0.0002370600000000 ] - [ 0.0006744200000000, 0.0001237400000000, -0.0002747300000000 ] - [ 0.0002482900000000, -0.0002001600000000, 0.0002338400000000 ] - [ -0.0072171500000000, 0.0031846000000000, 0.0051223500000000 ] - [ 0.0001061300000000, 0.0000420700000000, 0.0000228100000000 ] - [ 0.0003134500000000, 0.0002124400000000, 0.0000917500000000 ] - [ -0.0000212400000000, -0.0000452500000000, -0.0000621800000000 ] - [ -0.0111358700000000, -0.0085559900000000, -0.0207107300000000 ] - [ 0.0000843800000000, -0.0001234100000000, 0.0001509700000000 ] - [ -0.0017454500000000, -0.0002130900000000, -0.0007344400000000 ] - [ -0.0000933300000000, -0.0000917800000000, 0.0000771000000000 ] - [ 0.0003043300000000, 0.0003688200000000, -0.0000576500000000 ] - [ -0.0002886300000000, 0.0002325900000000, -0.0001927100000000 ] - [ -0.0000856500000000, 0.0000870100000000, 0.0000757600000000 ] - [ -0.0016535600000000, 0.0002385600000000, 0.0001949100000000 ] - [ -0.0003269500000000, -0.0003424800000000, -0.0008311700000000 ] - [ 0.0001113000000000, -0.0001541800000000, -0.0000078200000000 ] - [ 0.0001147800000000, -0.0001977900000000, 0.0003861900000000 ] - [ -0.0002294600000000, -0.0000115800000000, 0.0000183000000000 ] - [ -0.0009726700000000, -0.0001951200000000, -0.0006636800000000 ] - [ 0.0000967300000000, -0.0000559600000000, 0.0000809000000000 ] - [ 0.0001647000000000, 0.0000295100000000, 0.0003067300000000 ] - [ 0.0000757300000000, 0.0000667600000000, 0.0000748700000000 ] - [ 0.0000939500000000, 0.0001745400000000, -0.0000145500000000 ] - [ -0.0003399700000000, -0.0000149900000000, -0.0001463400000000 ] - [ 0.0000479700000000, 0.0001776000000000, -0.0003508600000000 ] - [ -0.0000243300000000, 0.0000270900000000, 0.0000105600000000 ] - [ 0.0000738900000000, 0.0001003200000000, 0.0000788600000000 ] - [ -0.0001581700000000, -0.0003384200000000, 0.0000678300000000 ] - [ 0.0003386200000000, 0.0001036600000000, -0.0000463000000000 ] - [ -0.0000577900000000, -0.0000909800000000, 0.0002760700000000 ] - [ 0.0001651700000000, -0.0003682300000000, 0.0000999300000000 ] - [ 0.0000814000000000, -0.0000834900000000, -0.0000688400000000 ] - [ -0.0000929900000000, -0.0000810300000000, -0.0000833600000000 ] - [ -0.0006302100000000, 0.0006638500000000, 0.0011162300000000 ] - [ 0.0000457300000000, 0.0000464400000000, -0.0000392300000000 ] - [ 0.0003491300000000, 0.0001658000000000, -0.0001953900000000 ] - [ 0.0001625600000000, 0.0003372300000000, -0.0000422500000000 ] - [ 0.0000949000000000, -0.0000666100000000, 0.0001059700000000 ] - [ -0.0000434100000000, -0.0001189400000000, -0.0003100600000000 ] - [ -0.0000584100000000, -0.0000262000000000, -0.0002259600000000 ] - [ 0.0001140200000000, 0.0001034900000000, 0.0000749600000000 ] - [ -0.0001621500000000, -0.0001043400000000, 0.0001074200000000 ] - [ 0.0019708400000000, -0.0006782700000000, 0.0005519200000000 ] - [ 0.0000400600000000, 0.0001593900000000, 0.0003536700000000 ] - [ 0.0017487400000000, 0.0009836300000000, 0.0010659300000000 ] - [ 0.0003675400000000, 0.0001287900000000, -0.0001450700000000 ] - [ -0.0000755200000000, 0.0000911300000000, -0.0000831600000000 ] - [ -0.0000977300000000, 0.0000887500000000, -0.0000741000000000 ] - [ -0.0000809300000000, -0.0000857100000000, 0.0000988300000000 ] - [ 0.0003363400000000, 0.0000126300000000, 0.0001782300000000 ] - [ -0.0001751200000000, 0.0000903900000000, -0.0000582700000000 ] - [ -0.0003510000000000, -0.0000814600000000, 0.0001779800000000 ] - [ -0.0003729800000000, -0.0003787200000000, 0.0000293100000000 ] - [ 0.0000614200000000, -0.0000401200000000, -0.0000806800000000 ] - [ 0.0005284100000000, -0.0002850000000000, -0.0010407900000000 ] - [ -0.0001738400000000, 0.0003554400000000, -0.0000973800000000 ] - [ 0.0000914100000000, 0.0000256300000000, -0.0000647800000000 ] - [ 0.0006599000000000, -0.0004320100000000, -0.0000533600000000 ] - [ -0.0000605500000000, -0.0000502700000000, 0.0000549600000000 ] - [ -0.0000470300000000, -0.0000652800000000, -0.0001299300000000 ] - [ 0.0000939100000000, 0.0000985100000000, -0.0000955000000000 ] - [ 0.0013859400000000, 0.0002376300000000, 0.0026998800000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001684700000000, -0.0000150000000000, -0.0003279000000000 ] - [ -0.0018442600000000, -0.0007151400000000, 0.0008932000000000 ] - [ -0.0001543500000000, 0.0002605000000000, -0.0002273900000000 ] - [ -0.0149838500000000, -0.0038641400000000, -0.0167290300000000 ] - [ 0.0003566200000000, 0.0003374300000000, -0.0002894400000000 ] - [ 0.0001420400000000, 0.0000856600000000, 0.0004211500000000 ] - [ 0.0002235500000000, 0.0002532600000000, 0.0002321300000000 ] - [ 0.0002512800000000, -0.0002257600000000, -0.0001004900000000 ] - [ 0.0008226400000000, -0.0008026900000000, 0.0002837300000000 ] - [ -0.0001290500000000, 0.0001604200000000, 0.0004537900000000 ] - [ -0.0001651500000000, -0.0002948500000000, 0.0001781500000000 ] - [ -0.0002288900000000, 0.0004182400000000, 0.0003350900000000 ] - [ 0.0003272900000000, 0.0002700300000000, 0.0001771900000000 ] - [ 0.0001988600000000, -0.0002076600000000, 0.0000410500000000 ] - [ -0.0003001500000000, -0.0002529200000000, 0.0003083000000000 ] - [ -0.0011141000000000, 0.0000033500000000, 0.0004339200000000 ] - [ 0.0007158000000000, -0.0000058300000000, 0.0004547900000000 ] - [ 0.0001065900000000, -0.0000605300000000, 0.0013645100000000 ] - [ -0.0002876900000000, 0.0002718400000000, 0.0001210000000000 ] - [ -0.0002510900000000, -0.0002333700000000, -0.0001988800000000 ] - [ -0.0002475000000000, 0.0001927700000000, -0.0002265800000000 ] - [ 0.0002858900000000, -0.0003968100000000, -0.0006985800000000 ] - [ -0.0002196900000000, 0.0002495400000000, -0.0002239800000000 ] - [ 0.0002133700000000, -0.0001760200000000, 0.0002650300000000 ] - [ 0.0071259000000000, -0.0031536200000000, -0.0051717000000000 ] - [ -0.0001051200000000, -0.0000405900000000, -0.0000223800000000 ] - [ -0.0003167200000000, -0.0002128500000000, -0.0000878900000000 ] - [ 0.0000204300000000, 0.0000466500000000, 0.0000620100000000 ] - [ 0.0111376000000000, 0.0088283500000000, 0.0215758000000000 ] - [ 0.0000962900000000, -0.0000566100000000, 0.0000036100000000 ] - [ 0.0019271300000000, 0.0003589000000000, 0.0005734100000000 ] - [ -0.0000827800000000, -0.0000819600000000, 0.0000709000000000 ] - [ 0.0000135900000000, 0.0003247600000000, 0.0000253200000000 ] - [ -0.0004065500000000, -0.0002086300000000, -0.0001260700000000 ] - [ -0.0000893100000000, 0.0000851200000000, 0.0000769900000000 ] - [ 0.0016425000000000, -0.0005600300000000, -0.0008919600000000 ] - [ 0.0000120500000000, -0.0003494500000000, 0.0008534100000000 ] - [ 0.0000545800000000, -0.0000044300000000, -0.0001719200000000 ] - [ -0.0000834800000000, -0.0001214100000000, 0.0003087900000000 ] - [ 0.0000590200000000, -0.0001392700000000, 0.0001502900000000 ] - [ 0.0010666000000000, 0.0000851600000000, 0.0007804500000000 ] - [ 0.0000589800000000, -0.0001210900000000, 0.0000890500000000 ] - [ -0.0000672100000000, 0.0000787500000000, -0.0002112200000000 ] - [ 0.0001002600000000, 0.0000875800000000, 0.0001044500000000 ] - [ -0.0002442700000000, 0.0000025200000000, 0.0001949800000000 ] - [ -0.0003527600000000, -0.0000083100000000, -0.0001719100000000 ] - [ -0.0000326900000000, 0.0001379000000000, -0.0003399700000000 ] - [ -0.0000829800000000, 0.0000766600000000, 0.0000906500000000 ] - [ 0.0000777800000000, 0.0000798900000000, 0.0000923400000000 ] - [ -0.0001610800000000, -0.0003559500000000, -0.0000994000000000 ] - [ -0.0001624000000000, 0.0000665700000000, 0.0002086900000000 ] - [ 0.0000331300000000, -0.0002265300000000, 0.0004172300000000 ] - [ 0.0001514800000000, -0.0003241500000000, -0.0000797200000000 ] - [ 0.0000950300000000, -0.0000915500000000, -0.0000861400000000 ] - [ -0.0000610900000000, -0.0000926800000000, -0.0000912100000000 ] - [ 0.0002996800000000, 0.0000312000000000, -0.0010696400000000 ] - [ 0.0000583100000000, 0.0000542100000000, -0.0000627800000000 ] - [ 0.0003488700000000, -0.0002010400000000, -0.0001227500000000 ] - [ 0.0001574200000000, 0.0003589300000000, 0.0000775900000000 ] - [ 0.0000795500000000, -0.0000862900000000, 0.0000728900000000 ] - [ 0.0000661000000000, -0.0001988200000000, -0.0003804800000000 ] - [ -0.0001177300000000, -0.0001308300000000, 0.0000491100000000 ] - [ -0.0002113900000000, -0.0002137500000000, -0.0001751300000000 ] - [ 0.0000068500000000, 0.0002761200000000, -0.0002762000000000 ] - [ -0.0017882300000000, 0.0004910900000000, -0.0007311600000000 ] - [ -0.0000632500000000, 0.0001579800000000, 0.0003369600000000 ] - [ -0.0018878300000000, -0.0011246200000000, -0.0011979000000000 ] - [ 0.0003231200000000, -0.0001133800000000, -0.0001714500000000 ] - [ -0.0001045400000000, 0.0000865700000000, -0.0000739500000000 ] - [ -0.0000753400000000, 0.0000662700000000, -0.0001007900000000 ] - [ -0.0000682700000000, -0.0000841700000000, 0.0000751700000000 ] - [ 0.0003588900000000, 0.0000155200000000, 0.0001413000000000 ] - [ 0.0001484400000000, 0.0002297400000000, -0.0006421200000000 ] - [ -0.0003362100000000, 0.0000739500000000, 0.0001346900000000 ] - [ -0.0003211300000000, 0.0004129500000000, 0.0002896200000000 ] - [ 0.0000439700000000, -0.0000612400000000, -0.0000186900000000 ] - [ -0.0002165300000000, -0.0004026000000000, 0.0010241300000000 ] - [ -0.0001427300000000, 0.0003375300000000, 0.0000723200000000 ] - [ 0.0000511000000000, 0.0001505200000000, -0.0001086400000000 ] - [ 0.0000274100000000, 0.0004136800000000, 0.0003738500000000 ] - [ -0.0000405400000000, -0.0000539600000000, 0.0000468200000000 ] - [ -0.0000528700000000, 0.0001688500000000, 0.0000173800000000 ] - [ 0.0000793900000000, 0.0000757800000000, -0.0000565900000000 ] - [ -0.0015960900000000, -0.0000922100000000, -0.0025911800000000 ]- atom: 30 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001418300000000, -0.0004267100000000, -0.0002035200000000 ] - [ -0.0002915400000000, -0.0002543000000000, -0.0001398800000000 ] - [ -0.0002341600000000, 0.0002281400000000, -0.0002029300000000 ] - [ -0.0001145800000000, 0.0003950600000000, 0.0003778200000000 ] - [ 0.0002712700000000, 0.0002364600000000, -0.0000861300000000 ] - [ 0.0100826300000000, 0.0057295200000000, -0.0094481800000000 ] - [ 0.0001318100000000, 0.0002640300000000, 0.0002222700000000 ] - [ 0.0001486000000000, -0.0002161600000000, -0.0002173700000000 ] - [ 0.0022162700000000, -0.0001384300000000, -0.0004586900000000 ] - [ 0.0376881900000000, -0.0102013800000000, -0.0165112400000000 ] - [ 0.0028995000000000, 0.0011211000000000, -0.0022249300000000 ] - [ 0.0427212500000000, 0.0198871500000000, 0.0005233200000000 ] - [ 0.0002433100000000, 0.0001922000000000, 0.0002384700000000 ] - [ 0.0002454500000000, -0.0002518300000000, 0.0002711700000000 ] - [ -0.0002116300000000, -0.0002684400000000, 0.0001662800000000 ] - [ -0.0002935400000000, -0.0002125800000000, 0.0002001900000000 ] - [ 0.0023861200000000, 0.0002331900000000, -0.0007699400000000 ] - [ 0.0000333000000000, 0.0002268400000000, 0.0004342400000000 ] - [ -0.0003106100000000, 0.0002558700000000, 0.0002545500000000 ] - [ -0.0001788600000000, -0.0002194100000000, -0.0002563400000000 ] - [ -0.0002987800000000, 0.0001384400000000, -0.0002413700000000 ] - [ 0.0001791600000000, -0.0002337800000000, -0.0002436500000000 ] - [ 0.0000049800000000, 0.0000802900000000, -0.0002184400000000 ] - [ 0.0003280400000000, -0.0007080300000000, 0.0000865000000000 ] - [ 0.0002024600000000, 0.0000469100000000, 0.0003996800000000 ] - [ -0.0000320300000000, -0.0000269500000000, 0.0000267900000000 ] - [ -0.0007766600000000, -0.0000097600000000, -0.0000926100000000 ] - [ 0.0002138000000000, -0.0002055800000000, -0.0001407100000000 ] - [ -0.0000932400000000, 0.0001396800000000, 0.0003429700000000 ] - [ -0.1018690200000000, -0.0183356000000000, 0.0290085100000000 ] - [ 0.0001140800000000, 0.0000617100000000, -0.0000930700000000 ] - [ -0.0000999900000000, -0.0000850300000000, 0.0000601900000000 ] - [ 0.0008566300000000, 0.0001540600000000, -0.0002547500000000 ] - [ -0.0004884000000000, 0.0001372500000000, -0.0003376300000000 ] - [ -0.0000833200000000, 0.0000804500000000, 0.0000784300000000 ] - [ 0.0000556800000000, -0.0001549600000000, -0.0003322900000000 ] - [ -0.0000817300000000, -0.0003163300000000, -0.0000455800000000 ] - [ 0.0015356700000000, -0.0012363300000000, 0.0015929500000000 ] - [ 0.0007946900000000, -0.0003313800000000, 0.0005976000000000 ] - [ -0.0000858200000000, -0.0000575200000000, 0.0000962800000000 ] - [ 0.0000665100000000, -0.0000574600000000, 0.0000553000000000 ] - [ 0.0000587400000000, -0.0000857000000000, 0.0000785600000000 ] - [ 0.0026873000000000, 0.0020357400000000, -0.0012343400000000 ] - [ 0.0000966600000000, 0.0000827300000000, 0.0000716000000000 ] - [ -0.0000290700000000, 0.0001083400000000, 0.0000714800000000 ] - [ -0.0002667600000000, 0.0000013500000000, -0.0001359500000000 ] - [ 0.0000404500000000, 0.0001563900000000, -0.0003457600000000 ] - [ -0.0000620900000000, 0.0000682700000000, 0.0000497300000000 ] - [ 0.0000920300000000, 0.0000971600000000, 0.0000934800000000 ] - [ -0.0001830500000000, -0.0003509300000000, 0.0000586900000000 ] - [ 0.0001311700000000, 0.0000719800000000, 0.0000469100000000 ] - [ -0.0000360600000000, -0.0001620500000000, 0.0003482800000000 ] - [ 0.0001643800000000, -0.0003595600000000, 0.0000185000000000 ] - [ 0.0001178500000000, -0.0000763600000000, -0.0000445700000000 ] - [ -0.0000490100000000, -0.0000946400000000, -0.0000606700000000 ] - [ -0.0006763500000000, 0.0009398700000000, 0.0013700900000000 ] - [ 0.0000781400000000, 0.0000687800000000, -0.0000505000000000 ] - [ 0.0003668300000000, 0.0000315000000000, -0.0001705900000000 ] - [ 0.0001015900000000, 0.0002863600000000, -0.0001036600000000 ] - [ 0.0001000000000000, -0.0000693100000000, 0.0000846300000000 ] - [ -0.0000924300000000, -0.0001584300000000, -0.0003546700000000 ] - [ -0.0000878500000000, -0.0000642100000000, -0.0001088400000000 ] - [ -0.0020946200000000, -0.0008129200000000, -0.0012368800000000 ] - [ -0.0000756800000000, 0.0000804000000000, -0.0000906400000000 ] - [ 0.0000890200000000, -0.0000671600000000, -0.0000885600000000 ] - [ 0.0000642300000000, 0.0001303800000000, 0.0003530100000000 ] - [ 0.0000703900000000, -0.0001504700000000, -0.0002734800000000 ] - [ 0.0002899500000000, 0.0007129500000000, -0.0002450800000000 ] - [ 0.0003100100000000, 0.0004817800000000, -0.0007178200000000 ] - [ -0.0000927800000000, 0.0000879000000000, -0.0000817100000000 ] - [ -0.0020248400000000, 0.0016022000000000, 0.0002981500000000 ] - [ 0.0030378700000000, 0.0018634200000000, 0.0008195800000000 ] - [ -0.0001753200000000, -0.0009976100000000, 0.0014881000000000 ] - [ -0.0009962400000000, -0.0013097000000000, 0.0004050800000000 ] - [ -0.0003335500000000, -0.0000168900000000, 0.0001507300000000 ] - [ 0.0000369400000000, -0.0000382800000000, -0.0000500300000000 ] - [ 0.0000943700000000, -0.0004320900000000, -0.0007631300000000 ] - [ -0.0001471900000000, 0.0003419700000000, -0.0000312500000000 ] - [ 0.0023515200000000, 0.0002517500000000, -0.0023826600000000 ] - [ 0.0003355200000000, -0.0000181500000000, 0.0001357000000000 ] - [ -0.0000233700000000, -0.0000308100000000, 0.0000255900000000 ] - [ -0.0000013300000000, 0.0000227800000000, -0.0000506500000000 ] - [ 0.0000547600000000, 0.0000935300000000, -0.0000967400000000 ] - [ -0.0010557900000000, 0.0000173600000000, 0.0002360600000000 ]- atom: 30 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003080800000000, 0.0000037400000000, -0.0002839800000000 ] - [ -0.0001951900000000, -0.0001962900000000, -0.0002814700000000 ] - [ -0.0001879500000000, 0.0002578500000000, -0.0002500900000000 ] - [ -0.0003065200000000, 0.0000974300000000, 0.0000789600000000 ] - [ 0.0002148300000000, 0.0002153200000000, -0.0003339900000000 ] - [ -0.0094238400000000, -0.0051343200000000, 0.0088028200000000 ] - [ 0.0002867900000000, 0.0002231400000000, 0.0002282200000000 ] - [ 0.0003356700000000, -0.0002328500000000, -0.0002048500000000 ] - [ -0.0017572800000000, -0.0003099800000000, 0.0009273000000000 ] - [ -0.0395144100000000, 0.0113253800000000, 0.0178661600000000 ] - [ -0.0033893200000000, -0.0016300000000000, 0.0027143800000000 ] - [ -0.0449441500000000, -0.0206154200000000, -0.0011468200000000 ] - [ 0.0002089600000000, 0.0002230900000000, 0.0002472300000000 ] - [ 0.0001803100000000, -0.0002352000000000, 0.0001784400000000 ] - [ -0.0002732900000000, -0.0001836400000000, 0.0002523400000000 ] - [ -0.0001582200000000, -0.0002115500000000, 0.0002859800000000 ] - [ -0.0019675400000000, -0.0006977600000000, 0.0003029400000000 ] - [ 0.0004470000000000, 0.0002237400000000, 0.0000013200000000 ] - [ -0.0001776900000000, 0.0001946500000000, 0.0001689300000000 ] - [ -0.0002445700000000, -0.0002643800000000, -0.0001956900000000 ] - [ -0.0001543700000000, 0.0002822700000000, -0.0002455600000000 ] - [ 0.0002387600000000, -0.0002525400000000, -0.0002047700000000 ] - [ 0.0004388500000000, 0.0003425700000000, -0.0002637800000000 ] - [ 0.0001270200000000, 0.0002634200000000, 0.0003940400000000 ] - [ -0.0002015000000000, -0.0000401800000000, -0.0004085400000000 ] - [ 0.0000312100000000, 0.0000257400000000, -0.0000255200000000 ] - [ 0.0007475200000000, 0.0000128400000000, 0.0000825800000000 ] - [ -0.0002155200000000, 0.0002150500000000, 0.0001438400000000 ] - [ 0.0001106200000000, 0.0001751800000000, 0.0003523400000000 ] - [ 0.1050700700000000, 0.0186042500000000, -0.0295164200000000 ] - [ 0.0000601500000000, 0.0000856000000000, -0.0000859400000000 ] - [ -0.0000735800000000, -0.0000941600000000, 0.0000815200000000 ] - [ -0.0005150100000000, 0.0005330400000000, 0.0002196200000000 ] - [ -0.0002083500000000, -0.0001192200000000, 0.0000237400000000 ] - [ -0.0000928900000000, 0.0000937500000000, 0.0000702900000000 ] - [ -0.0000704400000000, -0.0001585500000000, -0.0003601300000000 ] - [ -0.0002295400000000, -0.0003774300000000, 0.0000615000000000 ] - [ -0.0014148300000000, 0.0011143300000000, -0.0018054500000000 ] - [ -0.0007573400000000, 0.0000183600000000, 0.0000961900000000 ] - [ -0.0000918400000000, -0.0000927800000000, 0.0000789100000000 ] - [ 0.0000407500000000, -0.0000495700000000, 0.0000538200000000 ] - [ 0.0000916100000000, -0.0000901300000000, 0.0000889400000000 ] - [ -0.0026825800000000, -0.0019931400000000, 0.0013741600000000 ] - [ 0.0000822100000000, 0.0000693700000000, 0.0001118500000000 ] - [ -0.0001193400000000, 0.0000710200000000, 0.0001049200000000 ] - [ -0.0004272600000000, -0.0000221900000000, -0.0001767100000000 ] - [ -0.0000193400000000, 0.0001563300000000, -0.0003494300000000 ] - [ -0.0000518600000000, 0.0000427000000000, 0.0000539200000000 ] - [ 0.0000581300000000, 0.0000819700000000, 0.0000821500000000 ] - [ -0.0001324700000000, -0.0003443400000000, -0.0000889800000000 ] - [ 0.0000498400000000, 0.0001025900000000, 0.0001010200000000 ] - [ 0.0000129100000000, -0.0001520500000000, 0.0003462200000000 ] - [ 0.0001486300000000, -0.0003364300000000, 0.0000025300000000 ] - [ 0.0000604500000000, -0.0000964900000000, -0.0001011900000000 ] - [ -0.0001023900000000, -0.0000844300000000, -0.0001133700000000 ] - [ 0.0003915700000000, -0.0002271300000000, -0.0013172100000000 ] - [ 0.0000317800000000, 0.0000383700000000, -0.0000579500000000 ] - [ 0.0003300900000000, -0.0000573300000000, -0.0001451800000000 ] - [ 0.0002164900000000, 0.0004102700000000, 0.0001352900000000 ] - [ 0.0000762300000000, -0.0000786200000000, 0.0000923800000000 ] - [ 0.0001091000000000, -0.0001557600000000, -0.0003391000000000 ] - [ -0.0000895300000000, -0.0000901900000000, -0.0000740300000000 ] - [ 0.0020091400000000, 0.0007092500000000, 0.0011321500000000 ] - [ -0.0000717900000000, 0.0000959400000000, -0.0000780900000000 ] - [ 0.0000600500000000, -0.0001085600000000, -0.0000862000000000 ] - [ -0.0000765700000000, 0.0001812300000000, 0.0003390900000000 ] - [ -0.0002390100000000, -0.0000272500000000, 0.0001192000000000 ] - [ 0.0004098300000000, -0.0006906800000000, -0.0000706100000000 ] - [ -0.0004877800000000, -0.0003089000000000, 0.0005680000000000 ] - [ -0.0000858300000000, 0.0000597300000000, -0.0000955200000000 ] - [ 0.0019017000000000, -0.0017918000000000, -0.0001254900000000 ] - [ -0.0022576000000000, -0.0017741600000000, -0.0004817500000000 ] - [ 0.0001471600000000, 0.0012889900000000, -0.0021476900000000 ] - [ 0.0003249400000000, 0.0012522200000000, -0.0001005400000000 ] - [ -0.0003616300000000, 0.0000370700000000, 0.0001625600000000 ] - [ 0.0000781700000000, -0.0000714600000000, -0.0000539100000000 ] - [ 0.0002233800000000, -0.0002635100000000, 0.0007375100000000 ] - [ -0.0001663600000000, 0.0003533400000000, 0.0000099800000000 ] - [ -0.0022878800000000, -0.0000670700000000, 0.0022725600000000 ] - [ 0.0003608400000000, 0.0000037700000000, 0.0001758900000000 ] - [ -0.0000861800000000, -0.0000741500000000, 0.0000820600000000 ] - [ -0.0001057600000000, 0.0000851700000000, -0.0000564700000000 ] - [ 0.0001206000000000, 0.0000845500000000, -0.0000472500000000 ] - [ 0.0008910100000000, 0.0001470100000000, -0.0000861400000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002200800000000, -0.0002708000000000, -0.0002515500000000 ] - [ -0.0002403500000000, -0.0002096000000000, -0.0002116500000000 ] - [ -0.0002336300000000, 0.0002114700000000, -0.0002251800000000 ] - [ -0.0000979700000000, 0.0003409500000000, 0.0003164300000000 ] - [ 0.0002127700000000, 0.0001903800000000, -0.0002668900000000 ] - [ 0.0091833200000000, 0.0213241700000000, -0.0180684300000000 ] - [ 0.0002365700000000, 0.0001984400000000, 0.0002351500000000 ] - [ 0.0002057400000000, -0.0002219300000000, -0.0002097200000000 ] - [ -0.0005236200000000, 0.0006771200000000, -0.0001558100000000 ] - [ -0.0170577700000000, 0.0114617100000000, 0.0104235500000000 ] - [ -0.0002397300000000, 0.0007836200000000, 0.0009174000000000 ] - [ 0.0218489600000000, 0.0241587900000000, -0.0014979000000000 ] - [ 0.0002430600000000, 0.0001383500000000, 0.0002559300000000 ] - [ 0.0002433500000000, -0.0002502000000000, 0.0002421700000000 ] - [ -0.0002141000000000, -0.0002311200000000, 0.0002407100000000 ] - [ -0.0002516900000000, -0.0002205600000000, 0.0002377700000000 ] - [ 0.0028758200000000, 0.0003698100000000, -0.0018945900000000 ] - [ 0.0000917600000000, 0.0002513800000000, 0.0003690200000000 ] - [ -0.0002480500000000, 0.0001994100000000, 0.0002002300000000 ] - [ -0.0002180000000000, -0.0001988000000000, -0.0002129800000000 ] - [ -0.0002709500000000, 0.0001628500000000, -0.0002522600000000 ] - [ 0.0001817400000000, -0.0002256500000000, -0.0002424700000000 ] - [ 0.0001362300000000, 0.0001231700000000, -0.0002302900000000 ] - [ 0.0004066200000000, -0.0003702000000000, 0.0002035700000000 ] - [ 0.0000194300000000, 0.0001773700000000, 0.0000254100000000 ] - [ -0.0000014600000000, -0.0000085400000000, 0.0000050700000000 ] - [ -0.0001920300000000, -0.0000206000000000, -0.0002399100000000 ] - [ 0.0002150000000000, -0.0006498300000000, -0.0001998200000000 ] - [ -0.0001066900000000, 0.0001200500000000, 0.0003151100000000 ] - [ -0.0176904500000000, -0.0611563200000000, 0.0097794200000000 ] - [ 0.0000950700000000, 0.0000542400000000, -0.0001154500000000 ] - [ -0.0000904200000000, -0.0000894300000000, 0.0000731800000000 ] - [ 0.0001012700000000, 0.0005413100000000, 0.0000142100000000 ] - [ -0.0003801200000000, 0.0000562800000000, -0.0002007800000000 ] - [ -0.0000938000000000, 0.0001301800000000, 0.0000447800000000 ] - [ 0.0000382800000000, -0.0001708800000000, -0.0003444000000000 ] - [ -0.0001411500000000, -0.0003557900000000, 0.0000112200000000 ] - [ -0.0003273900000000, -0.0017170700000000, 0.0001260600000000 ] - [ 0.0001350700000000, -0.0002810000000000, 0.0003249500000000 ] - [ -0.0000901300000000, -0.0000729300000000, 0.0000830700000000 ] - [ 0.0000603300000000, -0.0000543800000000, 0.0000530200000000 ] - [ 0.0000797900000000, -0.0000759200000000, 0.0000847900000000 ] - [ 0.0032651000000000, 0.0001423500000000, -0.0007526100000000 ] - [ 0.0000925700000000, 0.0000843600000000, 0.0000881000000000 ] - [ -0.0000571000000000, 0.0000885900000000, 0.0000754100000000 ] - [ -0.0003203700000000, 0.0000140000000000, -0.0001494100000000 ] - [ 0.0000291700000000, 0.0001587200000000, -0.0003505400000000 ] - [ -0.0000606700000000, 0.0000614500000000, 0.0000573200000000 ] - [ 0.0000771600000000, 0.0000902400000000, 0.0000878600000000 ] - [ -0.0001668800000000, -0.0003397600000000, -0.0000588400000000 ] - [ 0.0001023700000000, 0.0000842000000000, 0.0000598300000000 ] - [ -0.0000300900000000, -0.0001592700000000, 0.0003476500000000 ] - [ 0.0001578000000000, -0.0003562000000000, 0.0000007700000000 ] - [ 0.0000976200000000, -0.0000913600000000, -0.0000623400000000 ] - [ -0.0000860100000000, -0.0000609100000000, -0.0000947600000000 ] - [ 0.0005458400000000, 0.0010014800000000, 0.0017678800000000 ] - [ 0.0000535600000000, 0.0000536700000000, -0.0000411300000000 ] - [ 0.0003470100000000, 0.0000061200000000, -0.0001516500000000 ] - [ 0.0001792000000000, 0.0003710200000000, 0.0000797100000000 ] - [ 0.0000857800000000, -0.0000641800000000, 0.0000915000000000 ] - [ 0.0000162900000000, -0.0001531600000000, -0.0003370100000000 ] - [ -0.0000774800000000, -0.0000669900000000, -0.0001057300000000 ] - [ -0.0003461100000000, -0.0016101000000000, 0.0004023100000000 ] - [ -0.0000686800000000, 0.0000833600000000, -0.0000868200000000 ] - [ 0.0000802400000000, -0.0000819800000000, -0.0000876900000000 ] - [ -0.0000405000000000, 0.0001761300000000, 0.0003432300000000 ] - [ -0.0000230300000000, -0.0001788000000000, -0.0000729200000000 ] - [ 0.0002039000000000, 0.0006947000000000, -0.0000737000000000 ] - [ 0.0003057700000000, -0.0004076200000000, -0.0002840700000000 ] - [ -0.0000899400000000, 0.0000786400000000, -0.0000803700000000 ] - [ 0.0003971300000000, 0.0013643200000000, -0.0003273200000000 ] - [ 0.0018579900000000, 0.0010465300000000, 0.0005083400000000 ] - [ -0.0009407300000000, 0.0004490000000000, -0.0013960500000000 ] - [ -0.0022069400000000, 0.0036242200000000, 0.0011809900000000 ] - [ -0.0003409600000000, -0.0000015900000000, 0.0001550000000000 ] - [ 0.0000447600000000, -0.0000424900000000, -0.0000484000000000 ] - [ 0.0002567200000000, -0.0004631900000000, -0.0001111800000000 ] - [ -0.0001591000000000, 0.0003491900000000, -0.0000050200000000 ] - [ -0.0031206000000000, -0.0008900700000000, 0.0018978800000000 ] - [ 0.0003606400000000, 0.0000365000000000, 0.0000932500000000 ] - [ -0.0000405800000000, -0.0000367900000000, 0.0000334800000000 ] - [ -0.0000332100000000, 0.0000325600000000, -0.0000533300000000 ] - [ 0.0000806200000000, 0.0000969300000000, -0.0000796100000000 ] - [ 0.0018911900000000, -0.0000033500000000, -0.0022221700000000 ]- atom: 30 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002306900000000, -0.0001537700000000, -0.0002295000000000 ] - [ -0.0002439200000000, -0.0002445700000000, -0.0002056400000000 ] - [ -0.0001859000000000, 0.0002707100000000, -0.0002273300000000 ] - [ -0.0003261800000000, 0.0001439800000000, 0.0001389700000000 ] - [ 0.0002696300000000, 0.0002620700000000, -0.0001574800000000 ] - [ -0.0089639000000000, -0.0211614000000000, 0.0181611500000000 ] - [ 0.0001775300000000, 0.0002832300000000, 0.0002182400000000 ] - [ 0.0002752100000000, -0.0002341600000000, -0.0002117200000000 ] - [ 0.0009971300000000, -0.0011167900000000, 0.0005925100000000 ] - [ 0.0162958100000000, -0.0109466000000000, -0.0097548600000000 ] - [ -0.0002007200000000, -0.0012505700000000, -0.0004574200000000 ] - [ -0.0230654700000000, -0.0241533100000000, 0.0010321900000000 ] - [ 0.0002121700000000, 0.0002801100000000, 0.0002275600000000 ] - [ 0.0001799400000000, -0.0002335000000000, 0.0002121800000000 ] - [ -0.0002656500000000, -0.0002228100000000, 0.0001830700000000 ] - [ -0.0002031500000000, -0.0002019500000000, 0.0002429800000000 ] - [ -0.0024504000000000, -0.0007800400000000, 0.0014331000000000 ] - [ 0.0003862900000000, 0.0002044000000000, 0.0000523500000000 ] - [ -0.0002347900000000, 0.0002521800000000, 0.0002212800000000 ] - [ -0.0001987800000000, -0.0002856600000000, -0.0002430800000000 ] - [ -0.0001830100000000, 0.0002557400000000, -0.0002299800000000 ] - [ 0.0002397500000000, -0.0002551100000000, -0.0002101000000000 ] - [ 0.0003124300000000, 0.0002996700000000, -0.0002496200000000 ] - [ 0.0000484200000000, -0.0000641600000000, 0.0002745700000000 ] - [ -0.0000187200000000, -0.0001734800000000, -0.0000268900000000 ] - [ 0.0000007500000000, 0.0000075300000000, -0.0000042000000000 ] - [ 0.0001924400000000, 0.0000287200000000, 0.0002355600000000 ] - [ -0.0002138000000000, 0.0006439400000000, 0.0001990000000000 ] - [ 0.0001342300000000, 0.0001868300000000, 0.0003849100000000 ] - [ 0.0192488400000000, 0.0616161100000000, -0.0104413300000000 ] - [ 0.0000805600000000, 0.0000905000000000, -0.0000614500000000 ] - [ -0.0000845600000000, -0.0000901000000000, 0.0000647400000000 ] - [ 0.0002131000000000, 0.0001553400000000, -0.0000371500000000 ] - [ -0.0003214600000000, -0.0000331500000000, -0.0001069700000000 ] - [ -0.0000822900000000, 0.0000434400000000, 0.0000988400000000 ] - [ -0.0000607600000000, -0.0001344500000000, -0.0003539900000000 ] - [ -0.0001645800000000, -0.0003447400000000, 0.0000084400000000 ] - [ 0.0005266800000000, 0.0015796300000000, -0.0003008100000000 ] - [ -0.0001142200000000, -0.0000229400000000, 0.0003747000000000 ] - [ -0.0000891500000000, -0.0000700100000000, 0.0000961600000000 ] - [ 0.0000597300000000, -0.0000656700000000, 0.0000692800000000 ] - [ 0.0000663200000000, -0.0001030700000000, 0.0000840600000000 ] - [ -0.0031915100000000, -0.0000387600000000, 0.0008611700000000 ] - [ 0.0000896600000000, 0.0000647300000000, 0.0000948900000000 ] - [ -0.0000893300000000, 0.0000906800000000, 0.0001005800000000 ] - [ -0.0003814500000000, -0.0000352900000000, -0.0001548600000000 ] - [ -0.0000090400000000, 0.0001458400000000, -0.0003475900000000 ] - [ -0.0000632300000000, 0.0000583300000000, 0.0000569300000000 ] - [ 0.0000664500000000, 0.0000902300000000, 0.0000871000000000 ] - [ -0.0001419900000000, -0.0003611400000000, 0.0000204600000000 ] - [ 0.0000757000000000, 0.0000912800000000, 0.0000830800000000 ] - [ 0.0000061900000000, -0.0001478600000000, 0.0003525200000000 ] - [ 0.0001458900000000, -0.0003454200000000, 0.0000261500000000 ] - [ 0.0000797300000000, -0.0000839700000000, -0.0000799500000000 ] - [ -0.0000626400000000, -0.0001172200000000, -0.0000813400000000 ] - [ -0.0008542300000000, -0.0002938900000000, -0.0017454800000000 ] - [ 0.0000674700000000, 0.0000637300000000, -0.0000791800000000 ] - [ 0.0003535500000000, -0.0000362000000000, -0.0001549700000000 ] - [ 0.0001314900000000, 0.0003286800000000, -0.0000422700000000 ] - [ 0.0000909200000000, -0.0000785900000000, 0.0000891700000000 ] - [ 0.0000068400000000, -0.0001528500000000, -0.0003614800000000 ] - [ -0.0001012300000000, -0.0000831200000000, -0.0000762700000000 ] - [ 0.0002132900000000, 0.0014880800000000, -0.0005403400000000 ] - [ -0.0000769000000000, 0.0000910500000000, -0.0000822100000000 ] - [ 0.0000629200000000, -0.0000955800000000, -0.0000882500000000 ] - [ 0.0000171300000000, 0.0001285100000000, 0.0003544800000000 ] - [ -0.0001534700000000, 0.0000027000000000, -0.0000710400000000 ] - [ 0.0004977700000000, -0.0006577300000000, -0.0002324200000000 ] - [ -0.0004907600000000, 0.0005853200000000, 0.0001539900000000 ] - [ -0.0000914300000000, 0.0000661000000000, -0.0000936300000000 ] - [ -0.0005662700000000, -0.0015949900000000, 0.0005196100000000 ] - [ -0.0011207900000000, -0.0010064000000000, -0.0001924800000000 ] - [ 0.0009170900000000, -0.0001337600000000, 0.0006985500000000 ] - [ 0.0014600700000000, -0.0035898200000000, -0.0008474400000000 ] - [ -0.0003605700000000, 0.0000276500000000, 0.0001502600000000 ] - [ 0.0000834600000000, -0.0000794100000000, -0.0000663100000000 ] - [ 0.0000524100000000, -0.0002382500000000, 0.0000740800000000 ] - [ -0.0001466700000000, 0.0003504000000000, -0.0000204400000000 ] - [ 0.0032869300000000, 0.0010595900000000, -0.0020761400000000 ] - [ 0.0003405700000000, -0.0000567200000000, 0.0002121000000000 ] - [ -0.0000821100000000, -0.0000828900000000, 0.0000866900000000 ] - [ -0.0000860100000000, 0.0000841700000000, -0.0000648500000000 ] - [ 0.0000927500000000, 0.0000823200000000, -0.0000597800000000 ] - [ -0.0020834700000000, 0.0001483500000000, 0.0024405700000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002832100000000, -0.0001238200000000, -0.0002730400000000 ] - [ -0.0002266600000000, -0.0002526800000000, -0.0001932700000000 ] - [ -0.0001476400000000, 0.0002200100000000, -0.0002724000000000 ] - [ -0.0003015300000000, 0.0001750100000000, 0.0001753900000000 ] - [ 0.0002665500000000, 0.0002642800000000, -0.0002262000000000 ] - [ -0.0150153500000000, -0.0184100600000000, 0.0410607000000000 ] - [ 0.0002774600000000, 0.0001974900000000, 0.0002525100000000 ] - [ 0.0002468200000000, -0.0002416000000000, -0.0002172200000000 ] - [ -0.0025482300000000, -0.0018961600000000, 0.0020139000000000 ] - [ -0.0174064000000000, 0.0068128400000000, 0.0211940700000000 ] - [ -0.0002736400000000, 0.0003650200000000, 0.0008160200000000 ] - [ 0.0063104800000000, 0.0024806300000000, 0.0066833100000000 ] - [ 0.0002262000000000, 0.0002577400000000, 0.0001645100000000 ] - [ 0.0001191600000000, -0.0002460300000000, 0.0001545700000000 ] - [ -0.0002608800000000, -0.0002450100000000, 0.0002034400000000 ] - [ -0.0002116200000000, -0.0001764600000000, 0.0002157600000000 ] - [ -0.0003629500000000, -0.0004488900000000, 0.0016649900000000 ] - [ 0.0002756700000000, 0.0003331200000000, -0.0001248200000000 ] - [ -0.0001945800000000, 0.0002160900000000, 0.0001781800000000 ] - [ -0.0002706300000000, -0.0002211200000000, -0.0001880700000000 ] - [ -0.0002269200000000, 0.0002294500000000, -0.0002059200000000 ] - [ 0.0002435700000000, -0.0002373900000000, -0.0002575300000000 ] - [ 0.0002810800000000, 0.0001927500000000, -0.0002447600000000 ] - [ 0.0003679900000000, 0.0002362100000000, 0.0003873800000000 ] - [ -0.0001784900000000, 0.0001475500000000, -0.0006448400000000 ] - [ 0.0000114800000000, 0.0000194100000000, -0.0000255500000000 ] - [ 0.0006365500000000, -0.0003730400000000, 0.0004493800000000 ] - [ -0.0001573500000000, 0.0001877000000000, 0.0001035800000000 ] - [ 0.0001561500000000, 0.0001896700000000, 0.0004183300000000 ] - [ 0.0298598500000000, 0.0104691500000000, -0.0745733600000000 ] - [ 0.0000766000000000, 0.0000862200000000, -0.0000694400000000 ] - [ -0.0000780300000000, -0.0000871000000000, 0.0000658700000000 ] - [ -0.0002922100000000, 0.0004313800000000, 0.0002894100000000 ] - [ -0.0002963800000000, -0.0000059400000000, -0.0000853800000000 ] - [ -0.0001021900000000, 0.0001173100000000, 0.0000314700000000 ] - [ -0.0001021100000000, -0.0001638900000000, -0.0003493500000000 ] - [ -0.0002121600000000, -0.0003670100000000, -0.0000301100000000 ] - [ 0.0005778000000000, 0.0001463700000000, -0.0020575300000000 ] - [ -0.0003685700000000, -0.0001379100000000, 0.0002137400000000 ] - [ -0.0000828300000000, -0.0000567500000000, 0.0001145700000000 ] - [ 0.0000528400000000, -0.0000560500000000, 0.0000662000000000 ] - [ 0.0000798900000000, -0.0000898400000000, 0.0000896500000000 ] - [ 0.0017755500000000, 0.0010691900000000, -0.0015436400000000 ] - [ 0.0000865500000000, 0.0000642500000000, 0.0001123300000000 ] - [ -0.0000860600000000, 0.0000827200000000, 0.0000927500000000 ] - [ -0.0004245200000000, 0.0000164600000000, -0.0001980000000000 ] - [ -0.0000406500000000, 0.0001463600000000, -0.0003396200000000 ] - [ -0.0000612400000000, 0.0000560600000000, 0.0000555400000000 ] - [ 0.0000565500000000, 0.0000807300000000, 0.0000885600000000 ] - [ -0.0001448400000000, -0.0003549600000000, -0.0000572800000000 ] - [ 0.0000666800000000, 0.0000980800000000, 0.0000861400000000 ] - [ 0.0000347900000000, -0.0001495000000000, 0.0003480400000000 ] - [ 0.0001477300000000, -0.0003407900000000, 0.0000430000000000 ] - [ 0.0000667300000000, -0.0000996800000000, -0.0000938100000000 ] - [ -0.0000838600000000, -0.0000802100000000, -0.0001089800000000 ] - [ 0.0018506700000000, 0.0022045500000000, 0.0017237200000000 ] - [ 0.0000376600000000, 0.0000421500000000, -0.0000504400000000 ] - [ 0.0003375600000000, -0.0000276400000000, -0.0001372800000000 ] - [ 0.0001793500000000, 0.0003698100000000, 0.0000538100000000 ] - [ 0.0000804600000000, -0.0000758100000000, 0.0000777200000000 ] - [ 0.0001180000000000, -0.0001597500000000, -0.0003662600000000 ] - [ -0.0001130600000000, -0.0000895300000000, -0.0000521400000000 ] - [ -0.0001035600000000, 0.0011400100000000, 0.0014027700000000 ] - [ -0.0000544100000000, 0.0001066800000000, -0.0000739800000000 ] - [ 0.0000591200000000, -0.0001025900000000, -0.0000765900000000 ] - [ -0.0001048600000000, 0.0001929600000000, 0.0003482700000000 ] - [ -0.0002858100000000, -0.0000868600000000, 0.0003343600000000 ] - [ 0.0002916800000000, -0.0005427300000000, -0.0002629000000000 ] - [ -0.0007383400000000, -0.0001321700000000, -0.0002990300000000 ] - [ -0.0000892200000000, 0.0000496200000000, -0.0000937400000000 ] - [ 0.0001547400000000, -0.0012756800000000, -0.0015728700000000 ] - [ 0.0005174300000000, 0.0000918300000000, -0.0000103200000000 ] - [ 0.0014806400000000, -0.0008694800000000, 0.0007816100000000 ] - [ -0.0000668900000000, 0.0006485600000000, -0.0004747400000000 ] - [ -0.0003612900000000, 0.0000168200000000, 0.0001517200000000 ] - [ 0.0000597800000000, -0.0000547200000000, -0.0000351100000000 ] - [ 0.0002354600000000, -0.0001792300000000, 0.0006515700000000 ] - [ -0.0001624000000000, 0.0003609000000000, -0.0000391200000000 ] - [ -0.0021845000000000, 0.0000371000000000, -0.0001613600000000 ] - [ 0.0003389900000000, -0.0000502800000000, 0.0002805700000000 ] - [ -0.0000579000000000, -0.0000650200000000, 0.0000558000000000 ] - [ -0.0000670300000000, 0.0000511800000000, -0.0000353800000000 ] - [ 0.0001140000000000, 0.0000825300000000, -0.0000340100000000 ] - [ -0.0033252300000000, -0.0022105600000000, 0.0024601800000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001750400000000, -0.0002766800000000, -0.0002128600000000 ] - [ -0.0002630000000000, -0.0002086700000000, -0.0001905100000000 ] - [ -0.0002449000000000, 0.0002687700000000, -0.0001884400000000 ] - [ -0.0000903200000000, 0.0003173000000000, 0.0002912100000000 ] - [ 0.0002195800000000, 0.0001978900000000, -0.0001682500000000 ] - [ 0.0147447100000000, 0.0177778700000000, -0.0396923300000000 ] - [ 0.0001186100000000, 0.0002907100000000, 0.0002068300000000 ] - [ 0.0002404800000000, -0.0002188900000000, -0.0001778900000000 ] - [ 0.0029874800000000, 0.0014083700000000, -0.0015836700000000 ] - [ 0.0165531500000000, -0.0061802300000000, -0.0205164900000000 ] - [ -0.0001598800000000, -0.0008545300000000, -0.0003695800000000 ] - [ -0.0065706300000000, -0.0018658100000000, -0.0071458500000000 ] - [ 0.0002341500000000, 0.0001376200000000, 0.0003219800000000 ] - [ 0.0002721900000000, -0.0002400200000000, 0.0003064600000000 ] - [ -0.0002256600000000, -0.0002145500000000, 0.0001898000000000 ] - [ -0.0002505200000000, -0.0002196900000000, 0.0002716200000000 ] - [ 0.0007993500000000, 0.0000093800000000, -0.0021327200000000 ] - [ 0.0002039600000000, 0.0001298400000000, 0.0005215300000000 ] - [ -0.0002932800000000, 0.0002449600000000, 0.0002120800000000 ] - [ -0.0001253300000000, -0.0002652800000000, -0.0002722300000000 ] - [ -0.0002329900000000, 0.0001620700000000, -0.0002821900000000 ] - [ 0.0001492300000000, -0.0002486100000000, -0.0002014100000000 ] - [ 0.0001724400000000, 0.0001987200000000, -0.0002401500000000 ] - [ 0.0000942500000000, -0.0006369200000000, 0.0000989000000000 ] - [ 0.0001828300000000, -0.0001492000000000, 0.0006570800000000 ] - [ -0.0000123600000000, -0.0000199000000000, 0.0000259400000000 ] - [ -0.0006256400000000, 0.0003814200000000, -0.0004662400000000 ] - [ 0.0001586600000000, -0.0001879200000000, -0.0001048200000000 ] - [ -0.0001295300000000, 0.0001176400000000, 0.0002766600000000 ] - [ -0.0286868400000000, -0.0097615900000000, 0.0727175700000000 ] - [ 0.0000944100000000, 0.0000525600000000, -0.0001170900000000 ] - [ -0.0000978600000000, -0.0000902400000000, 0.0000672700000000 ] - [ 0.0006071200000000, 0.0002641200000000, -0.0003051100000000 ] - [ -0.0004018000000000, 0.0000281700000000, -0.0002237700000000 ] - [ -0.0000835400000000, 0.0000544200000000, 0.0001065000000000 ] - [ 0.0000815700000000, -0.0001403600000000, -0.0003440100000000 ] - [ -0.0000926000000000, -0.0003274700000000, 0.0000366300000000 ] - [ -0.0003975300000000, -0.0002943600000000, 0.0018733500000000 ] - [ 0.0003898100000000, -0.0001696600000000, 0.0004826300000000 ] - [ -0.0000925500000000, -0.0000831100000000, 0.0000684600000000 ] - [ 0.0000588500000000, -0.0000553400000000, 0.0000477500000000 ] - [ 0.0000628200000000, -0.0000921200000000, 0.0000729500000000 ] - [ -0.0016118000000000, -0.0009364500000000, 0.0016593800000000 ] - [ 0.0000938500000000, 0.0000847200000000, 0.0000748500000000 ] - [ -0.0000551200000000, 0.0001034700000000, 0.0000789300000000 ] - [ -0.0002733700000000, -0.0000299800000000, -0.0001074200000000 ] - [ 0.0000545800000000, 0.0001567500000000, -0.0003549800000000 ] - [ -0.0000582500000000, 0.0000558500000000, 0.0000478900000000 ] - [ 0.0000825300000000, 0.0001064200000000, 0.0000824400000000 ] - [ -0.0001629200000000, -0.0003426500000000, 0.0000176500000000 ] - [ 0.0001185200000000, 0.0000742700000000, 0.0000523900000000 ] - [ -0.0000510400000000, -0.0001553700000000, 0.0003464500000000 ] - [ 0.0001549100000000, -0.0003555100000000, -0.0000212600000000 ] - [ 0.0001157000000000, -0.0000732200000000, -0.0000496400000000 ] - [ -0.0000563100000000, -0.0001015500000000, -0.0000653100000000 ] - [ -0.0022041800000000, -0.0015532800000000, -0.0017212300000000 ] - [ 0.0000734600000000, 0.0000692500000000, -0.0000606800000000 ] - [ 0.0003598100000000, -0.0000007200000000, -0.0001700200000000 ] - [ 0.0001309200000000, 0.0003272600000000, -0.0000174500000000 ] - [ 0.0000912200000000, -0.0000617800000000, 0.0001065600000000 ] - [ -0.0000957200000000, -0.0001448500000000, -0.0003298500000000 ] - [ -0.0000664200000000, -0.0000574000000000, -0.0001362300000000 ] - [ -0.0000180700000000, -0.0012222600000000, -0.0014608700000000 ] - [ -0.0000911200000000, 0.0000716700000000, -0.0000892400000000 ] - [ 0.0000821800000000, -0.0000785000000000, -0.0000954400000000 ] - [ 0.0000820900000000, 0.0001113700000000, 0.0003452600000000 ] - [ 0.0001172900000000, -0.0000882200000000, -0.0004923200000000 ] - [ 0.0004071700000000, 0.0005772100000000, -0.0000455100000000 ] - [ 0.0005550000000000, 0.0002967000000000, 0.0001605100000000 ] - [ -0.0000839000000000, 0.0000920500000000, -0.0000881800000000 ] - [ -0.0002882100000000, 0.0010882600000000, 0.0017209700000000 ] - [ 0.0001882200000000, -0.0000695500000000, 0.0003156700000000 ] - [ -0.0015000800000000, 0.0011726600000000, -0.0014948800000000 ] - [ -0.0006244800000000, -0.0006890500000000, 0.0007736800000000 ] - [ -0.0003369800000000, 0.0000050000000000, 0.0001511400000000 ] - [ 0.0000688700000000, -0.0000652400000000, -0.0000778400000000 ] - [ 0.0000747100000000, -0.0005178700000000, -0.0006955800000000 ] - [ -0.0001427500000000, 0.0003350500000000, 0.0000161000000000 ] - [ 0.0022992700000000, 0.0001569600000000, -0.0000056100000000 ] - [ 0.0003578700000000, 0.0000316200000000, 0.0000217800000000 ] - [ -0.0000577300000000, -0.0000515100000000, 0.0000600300000000 ] - [ -0.0000468100000000, 0.0000615600000000, -0.0000779900000000 ] - [ 0.0000627200000000, 0.0000947200000000, -0.0000979800000000 ] - [ 0.0030804900000000, 0.0022814700000000, -0.0021937500000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003333900000000, -0.0001360800000000, -0.0001555900000000 ] - [ 0.0417560500000000, -0.0211106100000000, 0.0042920000000000 ] - [ -0.0001967700000000, 0.0002454600000000, -0.0002347600000000 ] - [ 0.0061259500000000, 0.0014484500000000, -0.0021717300000000 ] - [ 0.0000773500000000, 0.0002742800000000, -0.0001991700000000 ] - [ 0.0000714300000000, 0.0002018700000000, -0.0003198900000000 ] - [ 0.0001997800000000, 0.0002468700000000, 0.0002210300000000 ] - [ 0.0002730800000000, -0.0002275300000000, -0.0001866300000000 ] - [ 0.0001068600000000, -0.0002890300000000, 0.0002606000000000 ] - [ -0.0002750600000000, 0.0001856800000000, 0.0001225900000000 ] - [ -0.0003169300000000, -0.0002567300000000, 0.0002559500000000 ] - [ -0.0002538800000000, 0.0002385200000000, -0.0002100500000000 ] - [ 0.0001995100000000, 0.0003756900000000, 0.0002216600000000 ] - [ 0.0001961800000000, -0.0001639100000000, 0.0002876000000000 ] - [ -0.0002910000000000, -0.0002420100000000, 0.0002055000000000 ] - [ 0.0017609100000000, -0.0006322400000000, 0.0007819100000000 ] - [ 0.0001765000000000, -0.0001561700000000, -0.0002581500000000 ] - [ 0.0009332000000000, 0.0005524300000000, 0.0006958700000000 ] - [ -0.0001290800000000, 0.0003443100000000, 0.0000752400000000 ] - [ -0.0002278000000000, -0.0000632300000000, -0.0002992000000000 ] - [ -0.0002050200000000, 0.0002597400000000, -0.0002375500000000 ] - [ 0.0022511700000000, -0.0029107600000000, 0.0015154200000000 ] - [ 0.0221874400000000, -0.0008111500000000, 0.0180480700000000 ] - [ 0.0003059900000000, -0.0002854200000000, 0.0000979700000000 ] - [ -0.0007315100000000, 0.0000114300000000, 0.0001821000000000 ] - [ 0.0001298700000000, 0.0003369000000000, 0.0000574100000000 ] - [ 0.0002842900000000, 0.0000048100000000, -0.0001842600000000 ] - [ -0.0000293800000000, 0.0000169900000000, -0.0000147400000000 ] - [ 0.0012385700000000, 0.0026041300000000, -0.0006537600000000 ] - [ 0.0001043900000000, -0.0000823600000000, 0.0000663400000000 ] - [ -0.0014777300000000, -0.0011051000000000, -0.0008574300000000 ] - [ -0.0000539500000000, -0.0001043500000000, 0.0000623400000000 ] - [ 0.0000458600000000, 0.0002361700000000, 0.0003702400000000 ] - [ -0.0002257700000000, 0.0000512000000000, -0.0001845300000000 ] - [ -0.0000962000000000, 0.0000808500000000, 0.0000678000000000 ] - [ 0.0006940100000000, 0.0000653700000000, -0.0003516400000000 ] - [ 0.0010622900000000, -0.0004884200000000, -0.0023007500000000 ] - [ 0.0001050900000000, -0.0000686500000000, -0.0000700600000000 ] - [ 0.0001368700000000, -0.0001970800000000, 0.0004687400000000 ] - [ 0.0000091400000000, -0.0010711400000000, 0.0021254200000000 ] - [ -0.0759426500000000, 0.0236416600000000, -0.0233074900000000 ] - [ 0.0000818600000000, -0.0000905600000000, 0.0000813800000000 ] - [ 0.0000772400000000, 0.0000749400000000, 0.0000788500000000 ] - [ 0.0001060300000000, 0.0000660800000000, 0.0000803400000000 ] - [ 0.0013869300000000, 0.0012916800000000, 0.0005569700000000 ] - [ -0.0003790000000000, -0.0001008500000000, -0.0001648000000000 ] - [ 0.0000199900000000, 0.0001549400000000, -0.0003598900000000 ] - [ 0.0000242100000000, -0.0000104300000000, -0.0000370900000000 ] - [ 0.0000623400000000, 0.0000683200000000, 0.0001080100000000 ] - [ -0.0001497100000000, -0.0003527000000000, -0.0000218400000000 ] - [ 0.0028283400000000, -0.0031896400000000, 0.0017707300000000 ] - [ -0.0000129000000000, -0.0001594300000000, 0.0003198600000000 ] - [ 0.0001288000000000, -0.0003241900000000, -0.0000198200000000 ] - [ 0.0000701600000000, -0.0000993300000000, -0.0000588900000000 ] - [ -0.0000657900000000, -0.0000869900000000, -0.0001030900000000 ] - [ -0.0001480000000000, 0.0003392800000000, 0.0000327600000000 ] - [ -0.0000556300000000, -0.0000341900000000, 0.0000186800000000 ] - [ -0.0003789800000000, 0.0006543700000000, -0.0001328100000000 ] - [ 0.0001598200000000, 0.0003478500000000, 0.0000257400000000 ] - [ 0.0000884500000000, -0.0000654200000000, 0.0000969800000000 ] - [ 0.0000392100000000, -0.0001598900000000, -0.0003401100000000 ] - [ -0.0000852200000000, -0.0000751800000000, -0.0001091800000000 ] - [ 0.0000038500000000, 0.0000138600000000, 0.0000028200000000 ] - [ -0.0000482400000000, 0.0000865900000000, -0.0000785500000000 ] - [ -0.0015342200000000, 0.0012351200000000, -0.0009098500000000 ] - [ -0.0000265000000000, 0.0001568500000000, 0.0003563700000000 ] - [ -0.0021410200000000, 0.0001974200000000, -0.0001196600000000 ] - [ 0.0003535400000000, -0.0000149800000000, -0.0001518200000000 ] - [ -0.0000400600000000, 0.0001093200000000, -0.0000780800000000 ] - [ -0.0001073400000000, 0.0000618700000000, -0.0000588900000000 ] - [ -0.0000419600000000, -0.0000922200000000, 0.0000926500000000 ] - [ 0.0003109400000000, 0.0000950900000000, 0.0002033900000000 ] - [ 0.0000284900000000, 0.0002077200000000, -0.0001902000000000 ] - [ -0.0003390400000000, 0.0000065000000000, 0.0001546100000000 ] - [ -0.0004181200000000, -0.0005895700000000, 0.0000722800000000 ] - [ 0.0000923400000000, -0.0000835800000000, -0.0000774800000000 ] - [ 0.0002192000000000, -0.0003239400000000, -0.0000673300000000 ] - [ -0.0002143800000000, 0.0001894800000000, -0.0000144900000000 ] - [ 0.0000761200000000, 0.0000881000000000, -0.0000863400000000 ] - [ 0.0006086000000000, -0.0002120500000000, 0.0002400800000000 ] - [ -0.0000817500000000, -0.0000789500000000, 0.0000798600000000 ] - [ -0.0001687300000000, -0.0004675800000000, 0.0004648400000000 ] - [ 0.0001122600000000, 0.0000905200000000, -0.0000453000000000 ] - [ -0.0000878000000000, 0.0000549000000000, 0.0001038800000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001162100000000, -0.0002796800000000, -0.0003328700000000 ] - [ -0.0402495400000000, 0.0194287400000000, -0.0046701000000000 ] - [ -0.0002043700000000, 0.0002427100000000, -0.0002215900000000 ] - [ -0.0066401900000000, -0.0006745900000000, 0.0024490500000000 ] - [ 0.0004137400000000, 0.0001776200000000, -0.0002153000000000 ] - [ 0.0003354600000000, 0.0002909400000000, -0.0001311100000000 ] - [ 0.0002141800000000, 0.0002382400000000, 0.0002336000000000 ] - [ 0.0002122400000000, -0.0002279500000000, -0.0002235300000000 ] - [ 0.0003850800000000, -0.0001625100000000, 0.0001486900000000 ] - [ -0.0001775600000000, 0.0002258600000000, 0.0003695400000000 ] - [ -0.0000852800000000, -0.0002285500000000, 0.0001998000000000 ] - [ -0.0002321000000000, 0.0002174100000000, -0.0002006800000000 ] - [ 0.0002566800000000, 0.0000329800000000, 0.0002646700000000 ] - [ 0.0002094200000000, -0.0003280700000000, 0.0001655400000000 ] - [ -0.0001924800000000, -0.0002118100000000, 0.0002111300000000 ] - [ -0.0021910900000000, 0.0001753900000000, -0.0002955200000000 ] - [ 0.0002792800000000, -0.0002561300000000, -0.0002268000000000 ] - [ -0.0004538100000000, -0.0001158600000000, -0.0002482200000000 ] - [ -0.0003618300000000, 0.0001073700000000, 0.0003367000000000 ] - [ -0.0001863600000000, -0.0004292900000000, -0.0001512800000000 ] - [ -0.0002502200000000, 0.0001487100000000, -0.0002468200000000 ] - [ -0.0018024800000000, 0.0023799500000000, -0.0019427900000000 ] - [ -0.0214954200000000, 0.0012820600000000, -0.0180305300000000 ] - [ 0.0001447200000000, -0.0001252500000000, 0.0003925600000000 ] - [ 0.0007471400000000, -0.0000109400000000, -0.0001867500000000 ] - [ -0.0001326500000000, -0.0003392500000000, -0.0000583100000000 ] - [ -0.0002926700000000, -0.0000102100000000, 0.0001715700000000 ] - [ 0.0000312700000000, -0.0000174100000000, 0.0000155200000000 ] - [ -0.0012252000000000, -0.0023522600000000, 0.0013718100000000 ] - [ 0.0000770700000000, -0.0000902000000000, 0.0000783700000000 ] - [ 0.0016322100000000, 0.0012476800000000, 0.0006673400000000 ] - [ -0.0001221900000000, -0.0000748300000000, 0.0000695100000000 ] - [ 0.0002610700000000, 0.0004627500000000, -0.0003915300000000 ] - [ -0.0004754200000000, -0.0000290000000000, -0.0001203200000000 ] - [ -0.0000840700000000, 0.0000888500000000, 0.0000767600000000 ] - [ -0.0007338100000000, -0.0003719500000000, -0.0003468400000000 ] - [ -0.0013865300000000, -0.0001998000000000, 0.0023268500000000 ] - [ 0.0000678200000000, -0.0000733400000000, -0.0001114000000000 ] - [ -0.0001228300000000, -0.0001079100000000, 0.0002313400000000 ] - [ -0.0001711500000000, 0.0009203500000000, -0.0019067100000000 ] - [ 0.0737370300000000, -0.0226326900000000, 0.0229495500000000 ] - [ 0.0000648900000000, -0.0000903700000000, 0.0000809100000000 ] - [ 0.0000352600000000, 0.0000383400000000, 0.0000358600000000 ] - [ 0.0000755800000000, 0.0000824900000000, 0.0001084600000000 ] - [ -0.0014759100000000, -0.0010874500000000, -0.0003686600000000 ] - [ -0.0003174400000000, 0.0000899200000000, -0.0001391600000000 ] - [ -0.0000086000000000, 0.0001466900000000, -0.0003361400000000 ] - [ -0.0001510200000000, 0.0001270900000000, 0.0001472300000000 ] - [ 0.0000795300000000, 0.0001197900000000, 0.0000659900000000 ] - [ -0.0001586800000000, -0.0003464600000000, -0.0000176500000000 ] - [ -0.0025500800000000, 0.0032728200000000, -0.0015952900000000 ] - [ 0.0000024500000000, -0.0001453800000000, 0.0003759100000000 ] - [ 0.0001756000000000, -0.0003704000000000, 0.0000358200000000 ] - [ 0.0001114400000000, -0.0000731100000000, -0.0000816800000000 ] - [ -0.0000805100000000, -0.0000964200000000, -0.0000702400000000 ] - [ -0.0001580400000000, 0.0003573800000000, -0.0000057400000000 ] - [ 0.0001755100000000, 0.0001478800000000, -0.0001358300000000 ] - [ 0.0010738400000000, -0.0006931400000000, -0.0001867800000000 ] - [ 0.0001511700000000, 0.0003506500000000, 0.0000154000000000 ] - [ 0.0000871700000000, -0.0000760300000000, 0.0000869100000000 ] - [ -0.0000097500000000, -0.0001483600000000, -0.0003553700000000 ] - [ -0.0000939500000000, -0.0000757100000000, -0.0000807700000000 ] - [ -0.0001238700000000, -0.0001356500000000, -0.0001263200000000 ] - [ -0.0000958400000000, 0.0000936500000000, -0.0000833800000000 ] - [ 0.0016774100000000, -0.0013813200000000, 0.0007060900000000 ] - [ 0.0000021500000000, 0.0001471800000000, 0.0003391100000000 ] - [ 0.0019562500000000, -0.0003751200000000, -0.0000289100000000 ] - [ 0.0003432500000000, 0.0000390600000000, -0.0001528300000000 ] - [ -0.0001437300000000, 0.0000632900000000, -0.0000654500000000 ] - [ -0.0000683700000000, 0.0000765800000000, -0.0001218300000000 ] - [ -0.0000991600000000, -0.0000920600000000, 0.0000816000000000 ] - [ 0.0003899500000000, -0.0000773700000000, 0.0001049300000000 ] - [ -0.0000364200000000, 0.0000966900000000, -0.0005100100000000 ] - [ -0.0003568000000000, -0.0000302800000000, 0.0001518500000000 ] - [ -0.0002820600000000, 0.0006227400000000, 0.0002341300000000 ] - [ 0.0000355800000000, -0.0000355600000000, -0.0000322600000000 ] - [ 0.0000861900000000, -0.0003713200000000, 0.0000408800000000 ] - [ -0.0000902200000000, 0.0005061600000000, -0.0000072000000000 ] - [ 0.0000669100000000, 0.0000931400000000, -0.0000899100000000 ] - [ 0.0000886300000000, 0.0001945900000000, 0.0000652000000000 ] - [ -0.0000321000000000, -0.0000331900000000, 0.0000359000000000 ] - [ 0.0000545400000000, 0.0005773600000000, -0.0005807200000000 ] - [ 0.0000656500000000, 0.0000855500000000, -0.0000876500000000 ] - [ -0.0000853300000000, 0.0000875000000000, 0.0000766500000000 ]