# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/afa9734b-5115-4254-8872-6316b3aaeb29/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 Ba(ErTe2)2 / Pnma (62) / materials id 17928](https://mdr.nims.go.jp/datasets/6ce88987-c776-4155-ae75-c01ef6ae9a76) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.556805190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.388000360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.920257440000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.474662570000000, 0.250000000000000, 0.283806480000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.525337430000000, 0.750000000000000, 0.716193520000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.974662570000000, 0.250000000000000, 0.216193520000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.025337430000000, 0.750000000000000, 0.783806480000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.371447040000000, 0.250000000000000, 0.527328740000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.628552960000000, 0.750000000000000, 0.472671260000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.871447040000000, 0.250000000000000, 0.972671260000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.128552960000000, 0.750000000000000, 0.027328740000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.293276050000000, 0.250000000000000, 0.839888950000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.706723950000000, 0.750000000000000, 0.160111050000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.793276050000000, 0.250000000000000, 0.660111050000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.206723950000000, 0.750000000000000, 0.339888950000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.411425090000000, 0.750000000000000, 0.077309840000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.588574910000000, 0.250000000000000, 0.922690160000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.911425090000000, 0.750000000000000, 0.422690160000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.088574910000000, 0.250000000000000, 0.577309840000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.259055430000000, 0.750000000000000, 0.669166470000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.740944570000000, 0.250000000000000, 0.330833530000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.759055430000000, 0.750000000000000, 0.830833530000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.240944570000000, 0.250000000000000, 0.169166470000000 ] mass: 137.327000 - symbol: Er # 21 coordinates: [ 0.079017510000000, 0.250000000000000, 0.903656250000000 ] mass: 167.259000 - symbol: Er # 22 coordinates: [ 0.920982490000000, 0.750000000000000, 0.096343750000000 ] mass: 167.259000 - symbol: Er # 23 coordinates: [ 0.579017510000000, 0.250000000000000, 0.596343750000000 ] mass: 167.259000 - symbol: Er # 24 coordinates: [ 0.420982490000000, 0.750000000000000, 0.403656250000000 ] mass: 167.259000 - symbol: Er # 25 coordinates: [ 0.938779140000000, 0.750000000000000, 0.609294280000000 ] mass: 167.259000 - symbol: Er # 26 coordinates: [ 0.061220860000000, 0.250000000000000, 0.390705720000000 ] mass: 167.259000 - symbol: Er # 27 coordinates: [ 0.438779140000000, 0.750000000000000, 0.890705720000000 ] mass: 167.259000 - symbol: Er # 28 coordinates: [ 0.561220860000000, 0.250000000000000, 0.109294280000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.073763691812702, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.227894238367838, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.062813054611006 ] # c*unit_cell: lattice: - [ 13.556805190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.388000360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.920257440000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.474662570000000, 0.250000000000000, 0.283806480000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.525337430000000, 0.750000000000000, 0.716193520000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.974662570000000, 0.250000000000000, 0.216193520000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.025337430000000, 0.750000000000000, 0.783806480000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.371447040000000, 0.250000000000000, 0.527328740000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.628552960000000, 0.750000000000000, 0.472671260000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.871447040000000, 0.250000000000000, 0.972671260000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.128552960000000, 0.750000000000000, 0.027328740000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.293276050000000, 0.250000000000000, 0.839888950000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.706723950000000, 0.750000000000000, 0.160111050000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.793276050000000, 0.250000000000000, 0.660111050000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.206723950000000, 0.750000000000000, 0.339888950000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.411425090000000, 0.750000000000000, 0.077309840000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.588574910000000, 0.250000000000000, 0.922690160000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.911425090000000, 0.750000000000000, 0.422690160000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.088574910000000, 0.250000000000000, 0.577309840000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.259055430000000, 0.750000000000000, 0.669166470000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.740944570000000, 0.250000000000000, 0.330833530000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.759055430000000, 0.750000000000000, 0.830833530000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.240944570000000, 0.250000000000000, 0.169166470000000 ] mass: 137.327000 reduced_to: 20 - symbol: Er # 21 coordinates: [ 0.079017510000000, 0.250000000000000, 0.903656250000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 22 coordinates: [ 0.920982490000000, 0.750000000000000, 0.096343750000000 ] mass: 167.259000 reduced_to: 22 - symbol: Er # 23 coordinates: [ 0.579017510000000, 0.250000000000000, 0.596343750000000 ] mass: 167.259000 reduced_to: 23 - symbol: Er # 24 coordinates: [ 0.420982490000000, 0.750000000000000, 0.403656250000000 ] mass: 167.259000 reduced_to: 24 - symbol: Er # 25 coordinates: [ 0.938779140000000, 0.750000000000000, 0.609294280000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 26 coordinates: [ 0.061220860000000, 0.250000000000000, 0.390705720000000 ] mass: 167.259000 reduced_to: 26 - symbol: Er # 27 coordinates: [ 0.438779140000000, 0.750000000000000, 0.890705720000000 ] mass: 167.259000 reduced_to: 27 - symbol: Er # 28 coordinates: [ 0.561220860000000, 0.250000000000000, 0.109294280000000 ] mass: 167.259000 reduced_to: 28supercell: lattice: - [ 13.556805190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.552001440000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.920257440000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.474662570000000, 0.062500000000000, 0.283806480000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.474662570000000, 0.312500000000000, 0.283806480000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.474662570000000, 0.562500000000000, 0.283806480000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.474662570000000, 0.812500000000000, 0.283806480000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.525337430000000, 0.187500000000000, 0.716193520000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.525337430000000, 0.437500000000000, 0.716193520000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.525337430000000, 0.687500000000000, 0.716193520000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.525337430000000, 0.937500000000000, 0.716193520000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 9 coordinates: [ 0.974662570000000, 0.062500000000000, 0.216193520000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.974662570000000, 0.312500000000000, 0.216193520000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.974662570000000, 0.562500000000000, 0.216193520000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.974662570000000, 0.812500000000000, 0.216193520000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 13 coordinates: [ 0.025337430000000, 0.187500000000000, 0.783806480000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.025337430000000, 0.437500000000000, 0.783806480000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.025337430000000, 0.687500000000000, 0.783806480000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 16 coordinates: [ 0.025337430000000, 0.937500000000000, 0.783806480000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.371447040000000, 0.062500000000000, 0.527328740000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.371447040000000, 0.312500000000000, 0.527328740000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.371447040000000, 0.562500000000000, 0.527328740000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.371447040000000, 0.812500000000000, 0.527328740000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.628552960000000, 0.187500000000000, 0.472671260000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.628552960000000, 0.437500000000000, 0.472671260000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.628552960000000, 0.687500000000000, 0.472671260000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.628552960000000, 0.937500000000000, 0.472671260000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.871447040000000, 0.062500000000000, 0.972671260000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.871447040000000, 0.312500000000000, 0.972671260000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.871447040000000, 0.562500000000000, 0.972671260000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.871447040000000, 0.812500000000000, 0.972671260000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.128552960000000, 0.187500000000000, 0.027328740000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.128552960000000, 0.437500000000000, 0.027328740000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.128552960000000, 0.687500000000000, 0.027328740000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.128552960000000, 0.937500000000000, 0.027328740000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.293276050000000, 0.062500000000000, 0.839888950000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.293276050000000, 0.312500000000000, 0.839888950000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.293276050000000, 0.562500000000000, 0.839888950000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.293276050000000, 0.812500000000000, 0.839888950000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.706723950000000, 0.187500000000000, 0.160111050000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.706723950000000, 0.437500000000000, 0.160111050000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.706723950000000, 0.687500000000000, 0.160111050000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.706723950000000, 0.937500000000000, 0.160111050000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.793276050000000, 0.062500000000000, 0.660111050000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.793276050000000, 0.312500000000000, 0.660111050000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.793276050000000, 0.562500000000000, 0.660111050000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.793276050000000, 0.812500000000000, 0.660111050000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.206723950000000, 0.187500000000000, 0.339888950000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.206723950000000, 0.437500000000000, 0.339888950000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.206723950000000, 0.687500000000000, 0.339888950000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.206723950000000, 0.937500000000000, 0.339888950000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.411425090000000, 0.187500000000000, 0.077309840000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.411425090000000, 0.437500000000000, 0.077309840000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.411425090000000, 0.687500000000000, 0.077309840000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.411425090000000, 0.937500000000000, 0.077309840000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.588574910000000, 0.062500000000000, 0.922690160000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.588574910000000, 0.312500000000000, 0.922690160000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.588574910000000, 0.562500000000000, 0.922690160000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.588574910000000, 0.812500000000000, 0.922690160000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.911425090000000, 0.187500000000000, 0.422690160000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.911425090000000, 0.437500000000000, 0.422690160000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.911425090000000, 0.687500000000000, 0.422690160000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.911425090000000, 0.937500000000000, 0.422690160000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.088574910000000, 0.062500000000000, 0.577309840000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.088574910000000, 0.312500000000000, 0.577309840000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.088574910000000, 0.562500000000000, 0.577309840000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.088574910000000, 0.812500000000000, 0.577309840000000 ] mass: 127.600000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.259055430000000, 0.187500000000000, 0.669166470000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.259055430000000, 0.437500000000000, 0.669166470000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.259055430000000, 0.687500000000000, 0.669166470000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.259055430000000, 0.937500000000000, 0.669166470000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.740944570000000, 0.062500000000000, 0.330833530000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.740944570000000, 0.312500000000000, 0.330833530000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.740944570000000, 0.562500000000000, 0.330833530000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.740944570000000, 0.812500000000000, 0.330833530000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.759055430000000, 0.187500000000000, 0.830833530000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.759055430000000, 0.437500000000000, 0.830833530000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.759055430000000, 0.687500000000000, 0.830833530000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.759055430000000, 0.937500000000000, 0.830833530000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.240944570000000, 0.062500000000000, 0.169166470000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.240944570000000, 0.312500000000000, 0.169166470000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.240944570000000, 0.562500000000000, 0.169166470000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.240944570000000, 0.812500000000000, 0.169166470000000 ] mass: 137.327000 reduced_to: 77 - symbol: Er # 81 coordinates: [ 0.079017510000000, 0.062500000000000, 0.903656250000000 ] mass: 167.259000 reduced_to: 81 - symbol: Er # 82 coordinates: [ 0.079017510000000, 0.312500000000000, 0.903656250000000 ] mass: 167.259000 reduced_to: 81 - symbol: Er # 83 coordinates: [ 0.079017510000000, 0.562500000000000, 0.903656250000000 ] mass: 167.259000 reduced_to: 81 - symbol: Er # 84 coordinates: [ 0.079017510000000, 0.812500000000000, 0.903656250000000 ] mass: 167.259000 reduced_to: 81 - symbol: Er # 85 coordinates: [ 0.920982490000000, 0.187500000000000, 0.096343750000000 ] mass: 167.259000 reduced_to: 85 - symbol: Er # 86 coordinates: [ 0.920982490000000, 0.437500000000000, 0.096343750000000 ] mass: 167.259000 reduced_to: 85 - symbol: Er # 87 coordinates: [ 0.920982490000000, 0.687500000000000, 0.096343750000000 ] mass: 167.259000 reduced_to: 85 - symbol: Er # 88 coordinates: [ 0.920982490000000, 0.937500000000000, 0.096343750000000 ] mass: 167.259000 reduced_to: 85 - symbol: Er # 89 coordinates: [ 0.579017510000000, 0.062500000000000, 0.596343750000000 ] mass: 167.259000 reduced_to: 89 - symbol: Er # 90 coordinates: [ 0.579017510000000, 0.312500000000000, 0.596343750000000 ] mass: 167.259000 reduced_to: 89 - symbol: Er # 91 coordinates: [ 0.579017510000000, 0.562500000000000, 0.596343750000000 ] mass: 167.259000 reduced_to: 89 - symbol: Er # 92 coordinates: [ 0.579017510000000, 0.812500000000000, 0.596343750000000 ] mass: 167.259000 reduced_to: 89 - symbol: Er # 93 coordinates: [ 0.420982490000000, 0.187500000000000, 0.403656250000000 ] mass: 167.259000 reduced_to: 93 - symbol: Er # 94 coordinates: [ 0.420982490000000, 0.437500000000000, 0.403656250000000 ] mass: 167.259000 reduced_to: 93 - symbol: Er # 95 coordinates: [ 0.420982490000000, 0.687500000000000, 0.403656250000000 ] mass: 167.259000 reduced_to: 93 - symbol: Er # 96 coordinates: [ 0.420982490000000, 0.937500000000000, 0.403656250000000 ] mass: 167.259000 reduced_to: 93 - symbol: Er # 97 coordinates: [ 0.938779140000000, 0.187500000000000, 0.609294280000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 98 coordinates: [ 0.938779140000000, 0.437500000000000, 0.609294280000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 99 coordinates: [ 0.938779140000000, 0.687500000000000, 0.609294280000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 100 coordinates: [ 0.938779140000000, 0.937500000000000, 0.609294280000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 101 coordinates: [ 0.061220860000000, 0.062500000000000, 0.390705720000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 102 coordinates: [ 0.061220860000000, 0.312500000000000, 0.390705720000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 103 coordinates: [ 0.061220860000000, 0.562500000000000, 0.390705720000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 104 coordinates: [ 0.061220860000000, 0.812500000000000, 0.390705720000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 105 coordinates: [ 0.438779140000000, 0.187500000000000, 0.890705720000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 106 coordinates: [ 0.438779140000000, 0.437500000000000, 0.890705720000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 107 coordinates: [ 0.438779140000000, 0.687500000000000, 0.890705720000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 108 coordinates: [ 0.438779140000000, 0.937500000000000, 0.890705720000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 109 coordinates: [ 0.561220860000000, 0.062500000000000, 0.109294280000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 110 coordinates: [ 0.561220860000000, 0.312500000000000, 0.109294280000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 111 coordinates: [ 0.561220860000000, 0.562500000000000, 0.109294280000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 112 coordinates: [ 0.561220860000000, 0.812500000000000, 0.109294280000000 ] mass: 167.259000 reduced_to: 109born_effective_charge:- # 1 (Te) - [ -1.969282180000000, 0.000000000000000, 0.562528630000000 ] - [ 0.000000000000000, -2.804892470000000, 0.000000000000000 ] - [ 0.765229040000000, 0.000000000000000, -3.698911440000000 ]- # 2 (Te) - [ -1.969282180000000, 0.000000000000000, 0.562528630000000 ] - [ 0.000000000000000, -2.804892470000000, 0.000000000000000 ] - [ 0.765229040000000, 0.000000000000000, -3.698911440000000 ]- # 3 (Te) - [ -1.969282180000000, 0.000000000000000, -0.562528630000000 ] - [ 0.000000000000000, -2.804892470000000, 0.000000000000000 ] - [ -0.765229040000000, 0.000000000000000, -3.698911440000000 ]- # 4 (Te) - [ -1.969282180000000, 0.000000000000000, -0.562528630000000 ] - [ 0.000000000000000, -2.804892470000000, 0.000000000000000 ] - [ -0.765229040000000, 0.000000000000000, -3.698911440000000 ]- # 5 (Te) - [ -2.357595970000000, 0.000000000000000, 0.162934720000000 ] - [ 0.000000000000000, -3.334676470000000, 0.000000000000000 ] - [ 0.165323970000000, 0.000000000000000, -2.914806310000000 ]- # 6 (Te) - [ -2.357595970000000, 0.000000000000000, 0.162934720000000 ] - [ 0.000000000000000, -3.334676470000000, 0.000000000000000 ] - [ 0.165323970000000, 0.000000000000000, -2.914806310000000 ]- # 7 (Te) - [ -2.357595970000000, 0.000000000000000, -0.162934720000000 ] - [ 0.000000000000000, -3.334676470000000, 0.000000000000000 ] - [ -0.165323970000000, 0.000000000000000, -2.914806310000000 ]- # 8 (Te) - [ -2.357595970000000, 0.000000000000000, -0.162934720000000 ] - [ 0.000000000000000, -3.334676470000000, 0.000000000000000 ] - [ -0.165323970000000, 0.000000000000000, -2.914806310000000 ]- # 9 (Te) - [ -3.588829050000000, 0.000000000000000, -0.237909990000000 ] - [ 0.000000000000000, -3.414684810000000, 0.000000000000000 ] - [ -0.198074110000000, 0.000000000000000, -2.264543060000000 ]- # 10 (Te) - [ -3.588829050000000, 0.000000000000000, -0.237909990000000 ] - [ 0.000000000000000, -3.414684810000000, 0.000000000000000 ] - [ -0.198074110000000, 0.000000000000000, -2.264543060000000 ]- # 11 (Te) - [ -3.588829050000000, 0.000000000000000, 0.237909990000000 ] - [ 0.000000000000000, -3.414684810000000, 0.000000000000000 ] - [ 0.198074110000000, 0.000000000000000, -2.264543060000000 ]- # 12 (Te) - [ -3.588829050000000, 0.000000000000000, 0.237909990000000 ] - [ 0.000000000000000, -3.414684810000000, 0.000000000000000 ] - [ 0.198074110000000, 0.000000000000000, -2.264543060000000 ]- # 13 (Te) - [ -2.723419470000000, 0.000000000000000, -0.045516010000000 ] - [ 0.000000000000000, -3.118763710000000, 0.000000000000000 ] - [ -0.220860280000000, 0.000000000000000, -2.656174700000000 ]- # 14 (Te) - [ -2.723419470000000, 0.000000000000000, -0.045516010000000 ] - [ 0.000000000000000, -3.118763710000000, 0.000000000000000 ] - [ -0.220860280000000, 0.000000000000000, -2.656174700000000 ]- # 15 (Te) - [ -2.723419470000000, 0.000000000000000, 0.045516010000000 ] - [ 0.000000000000000, -3.118763710000000, 0.000000000000000 ] - [ 0.220860280000000, 0.000000000000000, -2.656174700000000 ]- # 16 (Te) - [ -2.723419470000000, 0.000000000000000, 0.045516010000000 ] - [ 0.000000000000000, -3.118763710000000, 0.000000000000000 ] - [ 0.220860280000000, 0.000000000000000, -2.656174700000000 ]- # 17 (Ba) - [ 3.129379830000000, 0.000000000000000, 0.035791470000000 ] - [ 0.000000000000000, 2.600360180000000, 0.000000000000000 ] - [ -0.202980400000000, 0.000000000000000, 3.008584150000000 ]- # 18 (Ba) - [ 3.129379830000000, 0.000000000000000, 0.035791470000000 ] - [ 0.000000000000000, 2.600360180000000, 0.000000000000000 ] - [ -0.202980400000000, 0.000000000000000, 3.008584150000000 ]- # 19 (Ba) - [ 3.129379830000000, 0.000000000000000, -0.035791470000000 ] - [ 0.000000000000000, 2.600360180000000, 0.000000000000000 ] - [ 0.202980400000000, 0.000000000000000, 3.008584150000000 ]- # 20 (Ba) - [ 3.129379830000000, 0.000000000000000, -0.035791470000000 ] - [ 0.000000000000000, 2.600360180000000, 0.000000000000000 ] - [ 0.202980400000000, 0.000000000000000, 3.008584150000000 ]- # 21 (Er) - [ 3.852688410000000, 0.000000000000000, -0.415816040000000 ] - [ 0.000000000000000, 5.163259940000000, 0.000000000000000 ] - [ -0.255134710000000, 0.000000000000000, 3.835543690000000 ]- # 22 (Er) - [ 3.852688410000000, 0.000000000000000, -0.415816040000000 ] - [ 0.000000000000000, 5.163259940000000, 0.000000000000000 ] - [ -0.255134710000000, 0.000000000000000, 3.835543690000000 ]- # 23 (Er) - [ 3.852688410000000, 0.000000000000000, 0.415816040000000 ] - [ 0.000000000000000, 5.163259940000000, 0.000000000000000 ] - [ 0.255134710000000, 0.000000000000000, 3.835543690000000 ]- # 24 (Er) - [ 3.852688410000000, 0.000000000000000, 0.415816040000000 ] - [ 0.000000000000000, 5.163259940000000, 0.000000000000000 ] - [ 0.255134710000000, 0.000000000000000, 3.835543690000000 ]- # 25 (Er) - [ 3.657058440000000, 0.000000000000000, -0.250129610000000 ] - [ 0.000000000000000, 4.909397350000000, 0.000000000000000 ] - [ -0.158600310000000, 0.000000000000000, 4.690307650000000 ]- # 26 (Er) - [ 3.657058440000000, 0.000000000000000, -0.250129610000000 ] - [ 0.000000000000000, 4.909397350000000, 0.000000000000000 ] - [ -0.158600310000000, 0.000000000000000, 4.690307650000000 ]- # 27 (Er) - [ 3.657058440000000, 0.000000000000000, 0.250129610000000 ] - [ 0.000000000000000, 4.909397350000000, 0.000000000000000 ] - [ 0.158600310000000, 0.000000000000000, 4.690307650000000 ]- # 28 (Er) - [ 3.657058440000000, 0.000000000000000, 0.250129610000000 ] - [ 0.000000000000000, 4.909397350000000, 0.000000000000000 ] - [ 0.158600310000000, 0.000000000000000, 4.690307650000000 ]dielectric_constant: - [ 9.604802220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.668380730000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.804912659999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0262558200000000, 0.0000000000000000, 0.0198104700000000 ] - [ 0.0011602100000000, -0.0001684000000000, 0.0021096800000000 ] - [ 0.0016308400000000, 0.0000000000000000, 0.0018587500000000 ] - [ 0.0011602100000000, 0.0001684000000000, 0.0021096800000000 ] - [ -0.0019445000000000, -0.0000007900000000, -0.0019299000000000 ] - [ -0.0016892600000000, 0.0000815700000000, -0.0016807200000000 ] - [ -0.0016892600000000, -0.0000815700000000, -0.0016807200000000 ] - [ -0.0019445000000000, 0.0000007900000000, -0.0019299000000000 ] - [ 0.0026039000000000, 0.0000000000000000, -0.0018561300000000 ] - [ 0.0019880500000000, 0.0000478800000000, -0.0014960700000000 ] - [ 0.0017040900000000, 0.0000000000000000, -0.0017043400000000 ] - [ 0.0019880500000000, -0.0000478800000000, -0.0014960700000000 ] - [ -0.0015753100000000, -0.0000062200000000, 0.0017327800000000 ] - [ -0.0016015200000000, 0.0000169600000000, 0.0017161500000000 ] - [ -0.0016015200000000, -0.0000169600000000, 0.0017161500000000 ] - [ -0.0015753100000000, 0.0000062200000000, 0.0017327800000000 ] - [ 0.0033628300000000, 0.0000000000000000, 0.0023476700000000 ] - [ 0.0037128100000000, -0.0008178600000000, 0.0038933500000000 ] - [ 0.0032847400000000, 0.0000000000000000, 0.0049093500000000 ] - [ 0.0037128100000000, 0.0008178600000000, 0.0038933500000000 ] - [ -0.0032867200000000, 0.0011442700000000, -0.0032039400000000 ] - [ -0.0034433200000000, 0.0000638700000000, -0.0048913500000000 ] - [ -0.0034433200000000, -0.0000638700000000, -0.0048913500000000 ] - [ -0.0032867200000000, -0.0011442700000000, -0.0032039400000000 ] - [ 0.0034845400000000, 0.0000000000000000, -0.0048905400000000 ] - [ 0.0035761200000000, 0.0001705200000000, -0.0050375300000000 ] - [ 0.0033987200000000, 0.0000000000000000, -0.0048540300000000 ] - [ 0.0035761200000000, -0.0001705200000000, -0.0050375300000000 ] - [ -0.0030553900000000, -0.0001666400000000, 0.0050411200000000 ] - [ -0.0033329000000000, -0.0000075600000000, 0.0049191700000000 ] - [ -0.0033329000000000, 0.0000075600000000, 0.0049191700000000 ] - [ -0.0030553900000000, 0.0001666400000000, 0.0050411200000000 ] - [ -0.0066644200000000, 0.0000000000000000, -0.0043355500000000 ] - [ -0.0065592200000000, -0.0000004100000000, -0.0042884200000000 ] - [ -0.0065811600000000, 0.0000000000000000, -0.0042209700000000 ] - [ -0.0065592200000000, 0.0000004100000000, -0.0042884200000000 ] - [ 0.0083802900000000, 0.0019330600000000, 0.0028137800000000 ] - [ 0.0064703900000000, 0.0001013800000000, 0.0041878600000000 ] - [ 0.0064703900000000, -0.0001013800000000, 0.0041878600000000 ] - [ 0.0083802900000000, -0.0019330600000000, 0.0028137800000000 ] - [ -0.0064773300000000, 0.0000000000000000, 0.0040193400000000 ] - [ -0.0063823800000000, 0.0001521100000000, 0.0041605200000000 ] - [ -0.0064775200000000, 0.0000000000000000, 0.0040871600000000 ] - [ -0.0063823800000000, -0.0001521100000000, 0.0041605200000000 ] - [ 0.0088476700000000, -0.0016775800000000, -0.0049138900000000 ] - [ 0.0065023400000000, -0.0000749800000000, -0.0040890500000000 ] - [ 0.0065023400000000, 0.0000749800000000, -0.0040890500000000 ] - [ 0.0088476700000000, 0.0016775800000000, -0.0049138900000000 ] - [ -0.0022623600000000, -0.0002354000000000, 0.0019854500000000 ] - [ -0.0013901800000000, 0.0000686300000000, 0.0012798700000000 ] - [ -0.0013901800000000, -0.0000686300000000, 0.0012798700000000 ] - [ -0.0022623600000000, 0.0002354000000000, 0.0019854500000000 ] - [ 0.0014060700000000, 0.0000000000000000, -0.0033671800000000 ] - [ 0.0011104500000000, 0.0000046000000000, -0.0012680300000000 ] - [ 0.0012887000000000, 0.0000000000000000, -0.0012536200000000 ] - [ 0.0011104500000000, -0.0000046000000000, -0.0012680300000000 ] - [ -0.0005747200000000, 0.0002940100000000, -0.0011098100000000 ] - [ -0.0010859100000000, -0.0002047500000000, -0.0012447100000000 ] - [ -0.0010859100000000, 0.0002047500000000, -0.0012447100000000 ] - [ -0.0005747200000000, -0.0002940100000000, -0.0011098100000000 ] - [ 0.0015313300000000, 0.0000000000000000, 0.0011708200000000 ] - [ 0.0014873000000000, 0.0000089800000000, 0.0011896500000000 ] - [ 0.0013280200000000, 0.0000000000000000, 0.0012251900000000 ] - [ 0.0014873000000000, -0.0000089800000000, 0.0011896500000000 ] - [ -0.0010606700000000, 0.0001577100000000, 0.0009084700000000 ] - [ -0.0009485500000000, 0.0000898200000000, 0.0006617800000000 ] - [ -0.0009485500000000, -0.0000898200000000, 0.0006617800000000 ] - [ -0.0010606700000000, -0.0001577100000000, 0.0009084700000000 ] - [ 0.0042299200000000, 0.0000000000000000, -0.0002512700000000 ] - [ 0.0007748200000000, -0.0004243800000000, -0.0007100000000000 ] - [ 0.0008010000000000, 0.0000000000000000, -0.0005760400000000 ] - [ 0.0007748200000000, 0.0004243800000000, -0.0007100000000000 ] - [ -0.0010163700000000, -0.0001527700000000, -0.0003059200000000 ] - [ -0.0008657900000000, -0.0000642000000000, -0.0004552900000000 ] - [ -0.0008657900000000, 0.0000642000000000, -0.0004552900000000 ] - [ -0.0010163700000000, 0.0001527700000000, -0.0003059200000000 ] - [ 0.0049829700000000, 0.0000000000000000, 0.0016007800000000 ] - [ 0.0010011400000000, 0.0002903500000000, 0.0001147100000000 ] - [ 0.0009162200000000, 0.0000000000000000, 0.0003977900000000 ] - [ 0.0010011400000000, -0.0002903500000000, 0.0001147100000000 ] - [ 0.0022091000000000, 0.0000000000000000, -0.0071855200000000 ] - [ 0.0021653400000000, 0.0000313400000000, -0.0071629900000000 ] - [ 0.0023266600000000, 0.0000000000000000, -0.0072012900000000 ] - [ 0.0021653400000000, -0.0000313400000000, -0.0071629900000000 ] - [ -0.0034333500000000, -0.0000141000000000, 0.0073887000000000 ] - [ -0.0023950600000000, -0.0000557000000000, 0.0070547200000000 ] - [ -0.0023950600000000, 0.0000557000000000, 0.0070547200000000 ] - [ -0.0034333500000000, 0.0000141000000000, 0.0073887000000000 ] - [ 0.0032721600000000, 0.0000000000000000, 0.0069714800000000 ] - [ 0.0027003500000000, -0.0005589200000000, 0.0068748200000000 ] - [ 0.0023546500000000, 0.0000000000000000, 0.0072425700000000 ] - [ 0.0027003500000000, 0.0005589200000000, 0.0068748200000000 ] - [ 0.0009772800000000, -0.0041619700000000, -0.0112609700000000 ] - [ -0.0021755900000000, 0.0002351100000000, -0.0074046100000000 ] - [ -0.0021755900000000, -0.0002351100000000, -0.0074046100000000 ] - [ 0.0009772800000000, 0.0041619700000000, -0.0112609700000000 ] - [ 0.0005006800000000, 0.0000324900000000, -0.0065529500000000 ] - [ 0.0006067800000000, 0.0000080600000000, -0.0063691800000000 ] - [ 0.0006067800000000, -0.0000080600000000, -0.0063691800000000 ] - [ 0.0005006800000000, -0.0000324900000000, -0.0065529500000000 ] - [ -0.0021264500000000, 0.0000000000000000, 0.0069954000000000 ] - [ -0.0014131900000000, 0.0007121200000000, 0.0066289900000000 ] - [ -0.0007245500000000, 0.0000000000000000, 0.0065351400000000 ] - [ -0.0014131900000000, -0.0007121200000000, 0.0066289900000000 ] - [ 0.0012020900000000, -0.0003587900000000, 0.0066953200000000 ] - [ 0.0007891600000000, -0.0000395600000000, 0.0065820200000000 ] - [ 0.0007891600000000, 0.0000395600000000, 0.0065820200000000 ] - [ 0.0012020900000000, 0.0003587900000000, 0.0066953200000000 ] - [ 0.0046320500000000, 0.0000000000000000, -0.0131132300000000 ] - [ 0.0001499500000000, -0.0004521700000000, -0.0064517900000000 ] - [ -0.0006631300000000, 0.0000000000000000, -0.0065858000000000 ] - [ 0.0001499500000000, 0.0004521700000000, -0.0064517900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0294373800000000, 0.0000000000000000, -0.0160995900000000 ] - [ 0.0021725000000000, 0.0001610700000000, 0.0014254300000000 ] - [ 0.0017022600000000, 0.0000000000000000, 0.0016719600000000 ] - [ 0.0021725000000000, -0.0001610700000000, 0.0014254300000000 ] - [ -0.0013894000000000, 0.0000036400000000, -0.0016010600000000 ] - [ -0.0016483400000000, -0.0000851000000000, -0.0018533600000000 ] - [ -0.0016483400000000, 0.0000851000000000, -0.0018533600000000 ] - [ -0.0013894000000000, -0.0000036400000000, -0.0016010600000000 ] - [ 0.0007292200000000, 0.0000000000000000, -0.0016776600000000 ] - [ 0.0013463000000000, -0.0000447700000000, -0.0020343300000000 ] - [ 0.0016308800000000, 0.0000000000000000, -0.0018319000000000 ] - [ 0.0013463000000000, 0.0000447700000000, -0.0020343300000000 ] - [ -0.0017584200000000, 0.0000067600000000, 0.0018037000000000 ] - [ -0.0017274900000000, -0.0000165600000000, 0.0018181400000000 ] - [ -0.0017274900000000, 0.0000165600000000, 0.0018181400000000 ] - [ -0.0017584200000000, -0.0000067600000000, 0.0018037000000000 ] - [ 0.0033887200000000, 0.0000000000000000, 0.0074335600000000 ] - [ 0.0030323100000000, 0.0008069200000000, 0.0058776000000000 ] - [ 0.0034598300000000, 0.0000000000000000, 0.0048728400000000 ] - [ 0.0030323100000000, -0.0008069200000000, 0.0058776000000000 ] - [ -0.0034633800000000, -0.0011428400000000, -0.0065712400000000 ] - [ -0.0033048200000000, -0.0000673000000000, -0.0048893300000000 ] - [ -0.0033048200000000, 0.0000673000000000, -0.0048893300000000 ] - [ -0.0034633800000000, 0.0011428400000000, -0.0065712400000000 ] - [ 0.0032603800000000, 0.0000000000000000, -0.0048946700000000 ] - [ 0.0031708800000000, -0.0001667500000000, -0.0047445400000000 ] - [ 0.0033518000000000, 0.0000000000000000, -0.0049239300000000 ] - [ 0.0031708800000000, 0.0001667500000000, -0.0047445400000000 ] - [ -0.0036922400000000, 0.0001717000000000, 0.0047363800000000 ] - [ -0.0034143900000000, 0.0000077100000000, 0.0048644300000000 ] - [ -0.0034143900000000, -0.0000077100000000, 0.0048644300000000 ] - [ -0.0036922400000000, -0.0001717000000000, 0.0047363800000000 ] - [ -0.0063876100000000, 0.0000000000000000, -0.0040022900000000 ] - [ -0.0064944000000000, 0.0000016200000000, -0.0040474900000000 ] - [ -0.0064763700000000, 0.0000000000000000, -0.0041184400000000 ] - [ -0.0064944000000000, -0.0000016200000000, -0.0040474900000000 ] - [ 0.0046877100000000, -0.0019161000000000, 0.0055094100000000 ] - [ 0.0065847800000000, -0.0001010900000000, 0.0041490700000000 ] - [ 0.0065847800000000, 0.0001010900000000, 0.0041490700000000 ] - [ 0.0046877100000000, 0.0019161000000000, 0.0055094100000000 ] - [ -0.0065780100000000, 0.0000000000000000, 0.0043184000000000 ] - [ -0.0066752500000000, -0.0001533100000000, 0.0041745900000000 ] - [ -0.0065797600000000, 0.0000000000000000, 0.0042495000000000 ] - [ -0.0066752500000000, 0.0001533100000000, 0.0041745900000000 ] - [ 0.0041904100000000, 0.0016962700000000, -0.0034118500000000 ] - [ 0.0065563600000000, 0.0000728200000000, -0.0042443900000000 ] - [ 0.0065563600000000, -0.0000728200000000, -0.0042443900000000 ] - [ 0.0041904100000000, -0.0016962700000000, -0.0034118500000000 ] - [ -0.0003056200000000, 0.0002296800000000, 0.0005477000000000 ] - [ -0.0011829800000000, -0.0000682900000000, 0.0012504000000000 ] - [ -0.0011829800000000, 0.0000682900000000, 0.0012504000000000 ] - [ -0.0003056200000000, -0.0002296800000000, 0.0005477000000000 ] - [ 0.0011686300000000, 0.0000000000000000, 0.0008365000000000 ] - [ 0.0014585100000000, -0.0000061500000000, -0.0012597900000000 ] - [ 0.0012806300000000, 0.0000000000000000, -0.0012732900000000 ] - [ 0.0014585100000000, 0.0000061500000000, -0.0012597900000000 ] - [ -0.0019938600000000, -0.0002861400000000, -0.0014156300000000 ] - [ -0.0014859200000000, 0.0002019300000000, -0.0012830400000000 ] - [ -0.0014859200000000, -0.0002019300000000, -0.0012830400000000 ] - [ -0.0019938600000000, 0.0002861400000000, -0.0014156300000000 ] - [ 0.0010448500000000, 0.0000000000000000, 0.0013596900000000 ] - [ 0.0010879500000000, -0.0000054400000000, 0.0013401000000000 ] - [ 0.0012487100000000, 0.0000000000000000, 0.0013077500000000 ] - [ 0.0010879500000000, 0.0000054400000000, 0.0013401000000000 ] - [ -0.0007218600000000, -0.0001562200000000, 0.0000682300000000 ] - [ -0.0008386300000000, -0.0000886600000000, 0.0003168200000000 ] - [ -0.0008386300000000, 0.0000886600000000, 0.0003168200000000 ] - [ -0.0007218600000000, 0.0001562200000000, 0.0000682300000000 ] - [ -0.0021890500000000, 0.0000000000000000, -0.0006931000000000 ] - [ 0.0010069000000000, 0.0004235700000000, -0.0002730800000000 ] - [ 0.0009808900000000, 0.0000000000000000, -0.0004150700000000 ] - [ 0.0010069000000000, -0.0004235700000000, -0.0002730800000000 ] - [ -0.0007617300000000, 0.0001509000000000, -0.0006791200000000 ] - [ -0.0009155900000000, 0.0000659300000000, -0.0005385300000000 ] - [ -0.0009155900000000, -0.0000659300000000, -0.0005385300000000 ] - [ -0.0007617300000000, -0.0001509000000000, -0.0006791200000000 ] - [ -0.0034038200000000, 0.0000000000000000, -0.0007236200000000 ] - [ 0.0007733900000000, -0.0002952000000000, 0.0008729300000000 ] - [ 0.0008653300000000, 0.0000000000000000, 0.0005987600000000 ] - [ 0.0007733900000000, 0.0002952000000000, 0.0008729300000000 ] - [ 0.0024097800000000, 0.0000000000000000, -0.0071803400000000 ] - [ 0.0024649600000000, -0.0000295000000000, -0.0072014300000000 ] - [ 0.0023000300000000, 0.0000000000000000, -0.0071717500000000 ] - [ 0.0024649600000000, 0.0000295000000000, -0.0072014300000000 ] - [ -0.0011980100000000, 0.0000118600000000, 0.0069751900000000 ] - [ -0.0022240200000000, 0.0000550600000000, 0.0073038800000000 ] - [ -0.0022240200000000, -0.0000550600000000, 0.0073038800000000 ] - [ -0.0011980100000000, -0.0000118600000000, 0.0069751900000000 ] - [ 0.0013498200000000, 0.0000000000000000, 0.0073934800000000 ] - [ 0.0019199800000000, 0.0005598200000000, 0.0074945500000000 ] - [ 0.0022674900000000, 0.0000000000000000, 0.0071178700000000 ] - [ 0.0019199800000000, -0.0005598200000000, 0.0074945500000000 ] - [ -0.0055352900000000, 0.0041760100000000, -0.0030875700000000 ] - [ -0.0024418200000000, -0.0002324600000000, -0.0069527500000000 ] - [ -0.0024418200000000, 0.0002324600000000, -0.0069527500000000 ] - [ -0.0055352900000000, -0.0041760100000000, -0.0030875700000000 ] - [ 0.0009553700000000, -0.0000261700000000, -0.0065165900000000 ] - [ 0.0008481300000000, -0.0000097500000000, -0.0067105600000000 ] - [ 0.0008481300000000, 0.0000097500000000, -0.0067105600000000 ] - [ 0.0009553700000000, 0.0000261700000000, -0.0065165900000000 ] - [ 0.0006659700000000, 0.0000000000000000, 0.0060738400000000 ] - [ -0.0000485700000000, -0.0007166900000000, 0.0064590400000000 ] - [ -0.0007313800000000, 0.0000000000000000, 0.0065427300000000 ] - [ -0.0000485700000000, 0.0007166900000000, 0.0064590400000000 ] - [ 0.0002628700000000, 0.0003617200000000, 0.0063745700000000 ] - [ 0.0006654700000000, 0.0000362000000000, 0.0064947300000000 ] - [ 0.0006654700000000, -0.0000362000000000, 0.0064947300000000 ] - [ 0.0002628700000000, -0.0003617200000000, 0.0063745700000000 ] - [ -0.0061080800000000, 0.0000000000000000, -0.0000905000000000 ] - [ -0.0016038700000000, 0.0004497900000000, -0.0066347200000000 ] - [ -0.0008062100000000, 0.0000000000000000, -0.0064936500000000 ] - [ -0.0016038700000000, -0.0004497900000000, -0.0066347200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018795000000000, -0.0437090900000000, 0.0012305400000000 ] - [ 0.0018309700000000, 0.0031836000000000, 0.0013292900000000 ] - [ 0.0016670200000000, 0.0013583700000000, 0.0017680100000000 ] - [ 0.0015018800000000, 0.0031384800000000, 0.0022053600000000 ] - [ -0.0016684500000000, -0.0003247800000000, -0.0020062400000000 ] - [ -0.0015779000000000, 0.0002714100000000, -0.0014621500000000 ] - [ -0.0017483800000000, 0.0002711100000000, -0.0020733500000000 ] - [ -0.0016574200000000, -0.0003273000000000, -0.0015270800000000 ] - [ 0.0016641200000000, -0.0002727000000000, -0.0017692200000000 ] - [ 0.0016207600000000, 0.0001294000000000, -0.0019225600000000 ] - [ 0.0016653600000000, 0.0002139200000000, -0.0017678800000000 ] - [ 0.0017086200000000, 0.0001286900000000, -0.0016164000000000 ] - [ -0.0016701100000000, -0.0001390300000000, 0.0018050900000000 ] - [ -0.0016485100000000, 0.0001119500000000, 0.0018333200000000 ] - [ -0.0016860200000000, 0.0001150100000000, 0.0017137500000000 ] - [ -0.0016602400000000, -0.0001399800000000, 0.0017454100000000 ] - [ 0.0033713200000000, -0.0017898300000000, 0.0048885900000000 ] - [ 0.0029827600000000, 0.0034625200000000, 0.0067037300000000 ] - [ 0.0033730700000000, 0.0015742400000000, 0.0048762600000000 ] - [ 0.0037713300000000, 0.0034492000000000, 0.0030485700000000 ] - [ -0.0020120000000000, 0.0003214200000000, -0.0029121600000000 ] - [ -0.0032930000000000, 0.0002596300000000, -0.0047870900000000 ] - [ -0.0034585400000000, 0.0002679100000000, -0.0049636600000000 ] - [ -0.0047289400000000, 0.0003212900000000, -0.0068369900000000 ] - [ 0.0033752100000000, -0.0002395900000000, -0.0048754100000000 ] - [ 0.0034499400000000, 0.0000858100000000, -0.0049582800000000 ] - [ 0.0033727800000000, 0.0002468400000000, -0.0048743400000000 ] - [ 0.0033016000000000, 0.0000846000000000, -0.0047935000000000 ] - [ -0.0032627400000000, -0.0002152600000000, 0.0047348400000000 ] - [ -0.0033903500000000, 0.0001373800000000, 0.0048063800000000 ] - [ -0.0033622900000000, 0.0001434700000000, 0.0049454600000000 ] - [ -0.0034879100000000, -0.0002160000000000, 0.0050165200000000 ] - [ -0.0065262300000000, -0.0003214100000000, -0.0041538100000000 ] - [ -0.0066007600000000, 0.0002394600000000, -0.0041738400000000 ] - [ -0.0065260200000000, 0.0003865800000000, -0.0041559700000000 ] - [ -0.0064512500000000, 0.0002409700000000, -0.0041334100000000 ] - [ 0.0078144100000000, 0.0001904400000000, 0.0032649300000000 ] - [ 0.0066567800000000, 0.0002319500000000, 0.0040835600000000 ] - [ 0.0063943400000000, 0.0002338600000000, 0.0042301300000000 ] - [ 0.0052364200000000, 0.0001998600000000, 0.0050496200000000 ] - [ -0.0065290600000000, -0.0003594200000000, 0.0041598900000000 ] - [ -0.0062586500000000, 0.0002028700000000, 0.0043923800000000 ] - [ -0.0065254000000000, 0.0003230000000000, 0.0041591500000000 ] - [ -0.0067960100000000, 0.0002005400000000, 0.0039257100000000 ] - [ 0.0042517500000000, 0.0001326400000000, -0.0037772500000000 ] - [ 0.0063196800000000, 0.0002478200000000, -0.0041791800000000 ] - [ 0.0067266800000000, 0.0002485200000000, -0.0041367900000000 ] - [ 0.0087934500000000, 0.0001376300000000, -0.0045392600000000 ] - [ -0.0014506500000000, 0.0009231700000000, -0.0011594500000000 ] - [ -0.0012528300000000, 0.0001573300000000, 0.0011317800000000 ] - [ -0.0012914700000000, 0.0001618700000000, 0.0013813000000000 ] - [ -0.0011017500000000, 0.0009252800000000, 0.0036664200000000 ] - [ 0.0012751100000000, 0.0002503900000000, -0.0012438800000000 ] - [ 0.0013353800000000, 0.0001254400000000, -0.0015324000000000 ] - [ 0.0012748500000000, 0.0004558100000000, -0.0012555000000000 ] - [ 0.0012112600000000, 0.0001275800000000, -0.0009779500000000 ] - [ -0.0014416600000000, -0.0002734300000000, -0.0012458300000000 ] - [ -0.0013362900000000, 0.0002291700000000, -0.0012237100000000 ] - [ -0.0012105800000000, 0.0002277800000000, -0.0012934900000000 ] - [ -0.0011096500000000, -0.0002695200000000, -0.0012726800000000 ] - [ 0.0012733500000000, -0.0001949500000000, 0.0012550800000000 ] - [ 0.0011000100000000, 0.0000358300000000, 0.0013519400000000 ] - [ 0.0012736300000000, 0.0002741500000000, 0.0012545600000000 ] - [ 0.0014480200000000, 0.0000330100000000, 0.0011595200000000 ] - [ -0.0007905800000000, 0.0003922900000000, 0.0003161400000000 ] - [ -0.0006327200000000, -0.0003796100000000, 0.0002530400000000 ] - [ -0.0011562300000000, -0.0003756300000000, 0.0007476700000000 ] - [ -0.0009816300000000, 0.0003952700000000, 0.0006741500000000 ] - [ 0.0008901800000000, 0.0015086800000000, -0.0004992200000000 ] - [ 0.0004855600000000, -0.0002311900000000, -0.0005085700000000 ] - [ 0.0008935800000000, -0.0003417500000000, -0.0005015600000000 ] - [ 0.0013006300000000, -0.0002230100000000, -0.0004961700000000 ] - [ -0.0009618200000000, 0.0002638600000000, -0.0005357100000000 ] - [ -0.0009523300000000, -0.0001390600000000, -0.0005346200000000 ] - [ -0.0008394700000000, -0.0001352900000000, -0.0004710700000000 ] - [ -0.0008320800000000, 0.0002531000000000, -0.0004743500000000 ] - [ 0.0008884300000000, 0.0015224500000000, 0.0005127700000000 ] - [ 0.0012227200000000, -0.0002453000000000, 0.0007771100000000 ] - [ 0.0008801300000000, -0.0003197200000000, 0.0005078400000000 ] - [ 0.0005586700000000, -0.0002534800000000, 0.0002204500000000 ] - [ 0.0023032100000000, 0.0003518500000000, -0.0071712600000000 ] - [ 0.0023441300000000, 0.0000090400000000, -0.0071603200000000 ] - [ 0.0023062800000000, -0.0003268000000000, -0.0071711100000000 ] - [ 0.0022694600000000, 0.0000075800000000, -0.0071843500000000 ] - [ -0.0027728400000000, 0.0003173900000000, 0.0073807900000000 ] - [ -0.0023819500000000, -0.0002979900000000, 0.0072510800000000 ] - [ -0.0022254400000000, -0.0002950200000000, 0.0070941400000000 ] - [ -0.0018304500000000, 0.0003134900000000, 0.0069600500000000 ] - [ 0.0022965700000000, 0.0017591500000000, 0.0071647500000000 ] - [ 0.0016969800000000, -0.0005979400000000, 0.0062497000000000 ] - [ 0.0023053300000000, -0.0006281300000000, 0.0071726900000000 ] - [ 0.0029160300000000, -0.0005916600000000, 0.0080918800000000 ] - [ -0.0067975700000000, 0.0134603600000000, 0.0041636600000000 ] - [ -0.0022588500000000, -0.0026526000000000, -0.0072255900000000 ] - [ -0.0023425500000000, -0.0026396100000000, -0.0071084000000000 ] - [ 0.0020076000000000, 0.0131257300000000, -0.0180221900000000 ] - [ 0.0006214000000000, 0.0003426400000000, -0.0066956800000000 ] - [ 0.0006921300000000, -0.0004067000000000, -0.0065978900000000 ] - [ 0.0007563200000000, -0.0004020200000000, -0.0065213300000000 ] - [ 0.0008253500000000, 0.0003420700000000, -0.0064192000000000 ] - [ -0.0007240600000000, 0.0016890300000000, 0.0065555500000000 ] - [ -0.0002234200000000, -0.0004873100000000, 0.0064663200000000 ] - [ -0.0007248700000000, -0.0005228200000000, 0.0065525200000000 ] - [ -0.0012192100000000, -0.0004905500000000, 0.0066401800000000 ] - [ 0.0005976200000000, 0.0001560100000000, 0.0071288100000000 ] - [ 0.0007643800000000, -0.0003326100000000, 0.0064735600000000 ] - [ 0.0006759200000000, -0.0003331900000000, 0.0066325300000000 ] - [ 0.0008627400000000, 0.0001491400000000, 0.0059719900000000 ] - [ -0.0007458900000000, 0.0005822400000000, -0.0065167800000000 ] - [ -0.0010965000000000, -0.0002006900000000, -0.0058144300000000 ] - [ -0.0007266700000000, -0.0004947300000000, -0.0065548100000000 ] - [ -0.0003445000000000, -0.0002238500000000, -0.0072911700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0195743700000000, 0.0000000000000000, -0.0676321000000000 ] - [ 0.0020112100000000, 0.0004323900000000, 0.0005541000000000 ] - [ 0.0017634500000000, 0.0000000000000000, 0.0015945400000000 ] - [ 0.0020112100000000, -0.0004323900000000, 0.0005541000000000 ] - [ -0.0018301400000000, -0.0002402000000000, -0.0005864700000000 ] - [ -0.0015809800000000, 0.0003097100000000, -0.0012969900000000 ] - [ -0.0015809800000000, -0.0003097100000000, -0.0012969900000000 ] - [ -0.0018301400000000, 0.0002402000000000, -0.0005864700000000 ] - [ 0.0017535800000000, 0.0000000000000000, -0.0021960100000000 ] - [ 0.0013971600000000, -0.0001523500000000, -0.0021894000000000 ] - [ 0.0016015100000000, 0.0000000000000000, -0.0019504800000000 ] - [ 0.0013971600000000, 0.0001523500000000, -0.0021894000000000 ] - [ -0.0016264800000000, -0.0000315200000000, 0.0021585300000000 ] - [ -0.0016100700000000, -0.0000598800000000, 0.0020455100000000 ] - [ -0.0016100700000000, 0.0000598800000000, 0.0020455100000000 ] - [ -0.0016264800000000, 0.0000315200000000, 0.0021585300000000 ] - [ 0.0017057900000000, 0.0000000000000000, 0.0106810800000000 ] - [ 0.0029647800000000, 0.0022876000000000, 0.0073723100000000 ] - [ 0.0033040800000000, 0.0000000000000000, 0.0049223800000000 ] - [ 0.0029647800000000, -0.0022876000000000, 0.0073723100000000 ] - [ -0.0019175500000000, 0.0017786000000000, -0.0030596000000000 ] - [ -0.0032674300000000, 0.0001169500000000, -0.0050604500000000 ] - [ -0.0032674300000000, -0.0001169500000000, -0.0050604500000000 ] - [ -0.0019175500000000, -0.0017786000000000, -0.0030596000000000 ] - [ 0.0033229600000000, 0.0000000000000000, -0.0048333500000000 ] - [ 0.0032518700000000, -0.0002838700000000, -0.0046945100000000 ] - [ 0.0033696900000000, 0.0000000000000000, -0.0048483600000000 ] - [ 0.0032518700000000, 0.0002838700000000, -0.0046945100000000 ] - [ -0.0034553800000000, -0.0001736700000000, 0.0052169300000000 ] - [ -0.0033623200000000, -0.0001083200000000, 0.0049228600000000 ] - [ -0.0033623200000000, 0.0001083200000000, 0.0049228600000000 ] - [ -0.0034553800000000, 0.0001736700000000, 0.0052169300000000 ] - [ -0.0061084400000000, 0.0000000000000000, -0.0034986600000000 ] - [ -0.0062927000000000, -0.0002897800000000, -0.0034791000000000 ] - [ -0.0064561300000000, 0.0000000000000000, -0.0039361100000000 ] - [ -0.0062927000000000, 0.0002897800000000, -0.0034791000000000 ] - [ 0.0042595700000000, -0.0016791100000000, 0.0043849100000000 ] - [ 0.0064798700000000, -0.0002339300000000, 0.0039588900000000 ] - [ 0.0064798700000000, 0.0002339300000000, 0.0039588900000000 ] - [ 0.0042595700000000, 0.0016791100000000, 0.0043849100000000 ] - [ -0.0064478500000000, 0.0000000000000000, 0.0045776900000000 ] - [ -0.0062837500000000, 0.0002018900000000, 0.0045989000000000 ] - [ -0.0065111300000000, 0.0000000000000000, 0.0043266100000000 ] - [ -0.0062837500000000, -0.0002018900000000, 0.0045989000000000 ] - [ 0.0054473600000000, 0.0004497200000000, -0.0048468000000000 ] - [ 0.0064881000000000, 0.0000218300000000, -0.0044205500000000 ] - [ 0.0064881000000000, -0.0000218300000000, -0.0044205500000000 ] - [ 0.0054473600000000, -0.0004497200000000, -0.0048468000000000 ] - [ -0.0001372200000000, -0.0037577300000000, 0.0050991400000000 ] - [ -0.0012023600000000, -0.0002619000000000, 0.0011330400000000 ] - [ -0.0012023600000000, 0.0002619000000000, 0.0011330400000000 ] - [ -0.0001372200000000, 0.0037577300000000, 0.0050991400000000 ] - [ 0.0017332300000000, 0.0000000000000000, 0.0030411300000000 ] - [ 0.0009491400000000, -0.0004013600000000, -0.0008879300000000 ] - [ 0.0012705500000000, 0.0000000000000000, -0.0009916000000000 ] - [ 0.0009491400000000, 0.0004013600000000, -0.0008879300000000 ] - [ -0.0013473600000000, 0.0000822400000000, -0.0013413000000000 ] - [ -0.0012987500000000, 0.0000600200000000, -0.0013539100000000 ] - [ -0.0012987500000000, -0.0000600200000000, -0.0013539100000000 ] - [ -0.0013473600000000, -0.0000822400000000, -0.0013413000000000 ] - [ 0.0009235800000000, 0.0000000000000000, 0.0011673700000000 ] - [ 0.0010625700000000, 0.0000985200000000, 0.0012303800000000 ] - [ 0.0012213600000000, 0.0000000000000000, 0.0012599000000000 ] - [ 0.0010625700000000, -0.0000985200000000, 0.0012303800000000 ] - [ -0.0002982900000000, -0.0004476100000000, -0.0006172700000000 ] - [ -0.0006070400000000, -0.0001887400000000, -0.0000316900000000 ] - [ -0.0006070400000000, 0.0001887400000000, -0.0000316900000000 ] - [ -0.0002982900000000, 0.0004476100000000, -0.0006172700000000 ] - [ 0.0022029600000000, 0.0000000000000000, 0.0016502500000000 ] - [ 0.0007089400000000, 0.0000175600000000, 0.0003333500000000 ] - [ 0.0008196500000000, 0.0000000000000000, -0.0002015000000000 ] - [ 0.0007089400000000, -0.0000175600000000, 0.0003333500000000 ] - [ -0.0005411600000000, 0.0002332300000000, -0.0010660000000000 ] - [ -0.0008765400000000, 0.0001144000000000, -0.0008407000000000 ] - [ -0.0008765400000000, -0.0001144000000000, -0.0008407000000000 ] - [ -0.0005411600000000, -0.0002332300000000, -0.0010660000000000 ] - [ 0.0018171400000000, 0.0000000000000000, 0.0030284900000000 ] - [ 0.0004940400000000, 0.0003692300000000, 0.0011250800000000 ] - [ 0.0008085500000000, 0.0000000000000000, 0.0006957800000000 ] - [ 0.0004940400000000, -0.0003692300000000, 0.0011250800000000 ] - [ 0.0022488400000000, 0.0000000000000000, -0.0076244600000000 ] - [ 0.0023317200000000, 0.0002407000000000, -0.0075371900000000 ] - [ 0.0023331200000000, 0.0000000000000000, -0.0073599000000000 ] - [ 0.0023317200000000, -0.0002407000000000, -0.0075371900000000 ] - [ -0.0014416400000000, 0.0001738600000000, 0.0069906800000000 ] - [ -0.0022554100000000, 0.0001606700000000, 0.0073250100000000 ] - [ -0.0022554100000000, -0.0001606700000000, 0.0073250100000000 ] - [ -0.0014416400000000, -0.0001738600000000, 0.0069906800000000 ] - [ 0.0015359900000000, 0.0000000000000000, 0.0062116900000000 ] - [ 0.0017852300000000, -0.0007487400000000, 0.0060028300000000 ] - [ 0.0022119700000000, 0.0000000000000000, 0.0072185200000000 ] - [ 0.0017852300000000, 0.0007487400000000, 0.0060028300000000 ] - [ -0.0067871700000000, 0.0111274800000000, 0.0057018700000000 ] - [ -0.0024333000000000, -0.0005256600000000, -0.0065681000000000 ] - [ -0.0024333000000000, 0.0005256600000000, -0.0065681000000000 ] - [ -0.0067871700000000, -0.0111274800000000, 0.0057018700000000 ] - [ 0.0006921800000000, -0.0000525800000000, -0.0068738600000000 ] - [ 0.0006819100000000, -0.0002012500000000, -0.0066493800000000 ] - [ 0.0006819100000000, 0.0002012500000000, -0.0066493800000000 ] - [ 0.0006921800000000, 0.0000525800000000, -0.0068738600000000 ] - [ -0.0002342300000000, 0.0000000000000000, 0.0069221600000000 ] - [ -0.0005020500000000, -0.0003440600000000, 0.0068841300000000 ] - [ -0.0007080200000000, 0.0000000000000000, 0.0067137900000000 ] - [ -0.0005020500000000, 0.0003440600000000, 0.0068841300000000 ] - [ 0.0002579600000000, 0.0008296900000000, 0.0044047600000000 ] - [ 0.0006732600000000, 0.0003344400000000, 0.0061247800000000 ] - [ 0.0006732600000000, -0.0003344400000000, 0.0061247800000000 ] - [ 0.0002579600000000, -0.0008296900000000, 0.0044047600000000 ] - [ -0.0095084100000000, 0.0000000000000000, 0.0107279400000000 ] - [ -0.0003952900000000, 0.0014932900000000, -0.0057512800000000 ] - [ -0.0007211500000000, 0.0000000000000000, -0.0064977900000000 ] - [ -0.0003952900000000, -0.0014932900000000, -0.0057512800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0163455600000000, 0.0000000000000000, 0.0716453700000000 ] - [ 0.0013180900000000, -0.0004408000000000, 0.0029758400000000 ] - [ 0.0015668500000000, 0.0000000000000000, 0.0019323200000000 ] - [ 0.0013180900000000, 0.0004408000000000, 0.0029758400000000 ] - [ -0.0014884400000000, 0.0002442700000000, -0.0029489500000000 ] - [ -0.0017442700000000, -0.0003122000000000, -0.0022345600000000 ] - [ -0.0017442700000000, 0.0003122000000000, -0.0022345600000000 ] - [ -0.0014884400000000, -0.0002442700000000, -0.0029489500000000 ] - [ 0.0015722800000000, 0.0000000000000000, -0.0013327800000000 ] - [ 0.0019327500000000, 0.0001562000000000, -0.0013395300000000 ] - [ 0.0017277200000000, 0.0000000000000000, -0.0015831600000000 ] - [ 0.0019327500000000, -0.0001562000000000, -0.0013395300000000 ] - [ -0.0016996800000000, 0.0000319400000000, 0.0013832000000000 ] - [ -0.0017198900000000, 0.0000603200000000, 0.0014967300000000 ] - [ -0.0017198900000000, -0.0000603200000000, 0.0014967300000000 ] - [ -0.0016996800000000, -0.0000319400000000, 0.0013832000000000 ] - [ 0.0049884600000000, 0.0000000000000000, -0.0008618100000000 ] - [ 0.0037682700000000, -0.0022942400000000, 0.0023863800000000 ] - [ 0.0034178700000000, 0.0000000000000000, 0.0048325300000000 ] - [ 0.0037682700000000, 0.0022942400000000, 0.0023863800000000 ] - [ -0.0047989600000000, -0.0017723800000000, -0.0067050700000000 ] - [ -0.0034597600000000, -0.0001253400000000, -0.0047005000000000 ] - [ -0.0034597600000000, 0.0001253400000000, -0.0047005000000000 ] - [ -0.0047989600000000, 0.0017723800000000, -0.0067050700000000 ] - [ 0.0034068300000000, 0.0000000000000000, -0.0049241100000000 ] - [ 0.0034772100000000, 0.0002880400000000, -0.0050647000000000 ] - [ 0.0033560200000000, 0.0000000000000000, -0.0049066100000000 ] - [ 0.0034772100000000, -0.0002880400000000, -0.0050647000000000 ] - [ -0.0032678700000000, 0.0001752000000000, 0.0045399900000000 ] - [ -0.0033647100000000, 0.0001061700000000, 0.0048361300000000 ] - [ -0.0033647100000000, -0.0001061700000000, 0.0048361300000000 ] - [ -0.0032678700000000, -0.0001752000000000, 0.0045399900000000 ] - [ -0.0069526400000000, 0.0000000000000000, -0.0047990400000000 ] - [ -0.0067641000000000, 0.0002892200000000, -0.0048201300000000 ] - [ -0.0066017900000000, 0.0000000000000000, -0.0043631400000000 ] - [ -0.0067641000000000, -0.0002892200000000, -0.0048201300000000 ] - [ 0.0088114000000000, 0.0016852000000000, 0.0039166300000000 ] - [ 0.0065767200000000, 0.0002351200000000, 0.0043433400000000 ] - [ 0.0065767200000000, -0.0002351200000000, 0.0043433400000000 ] - [ 0.0088114000000000, -0.0016852000000000, 0.0039166300000000 ] - [ -0.0066146800000000, 0.0000000000000000, 0.0037235200000000 ] - [ -0.0067727600000000, -0.0002024200000000, 0.0037023800000000 ] - [ -0.0065480100000000, 0.0000000000000000, 0.0039802300000000 ] - [ -0.0067727600000000, 0.0002024200000000, 0.0037023800000000 ] - [ 0.0076275600000000, -0.0004588200000000, -0.0034594600000000 ] - [ 0.0065654900000000, -0.0000240200000000, -0.0038792800000000 ] - [ 0.0065654900000000, 0.0000240200000000, -0.0038792800000000 ] - [ 0.0076275600000000, 0.0004588200000000, -0.0034594600000000 ] - [ -0.0024416900000000, 0.0038003000000000, -0.0026422100000000 ] - [ -0.0013622800000000, 0.0002633600000000, 0.0013742700000000 ] - [ -0.0013622800000000, -0.0002633600000000, 0.0013742700000000 ] - [ -0.0024416900000000, -0.0038003000000000, -0.0026422100000000 ] - [ 0.0008269400000000, 0.0000000000000000, -0.0055703900000000 ] - [ 0.0016185100000000, 0.0004036000000000, -0.0016199500000000 ] - [ 0.0012992900000000, 0.0000000000000000, -0.0015123000000000 ] - [ 0.0016185100000000, -0.0004036000000000, -0.0016199500000000 ] - [ -0.0012218600000000, -0.0000829200000000, -0.0011688400000000 ] - [ -0.0012661300000000, -0.0000662100000000, -0.0011590800000000 ] - [ -0.0012661300000000, 0.0000662100000000, -0.0011590800000000 ] - [ -0.0012218600000000, 0.0000829200000000, -0.0011688400000000 ] - [ 0.0016469400000000, 0.0000000000000000, 0.0013334800000000 ] - [ 0.0015038400000000, -0.0000951900000000, 0.0012715000000000 ] - [ 0.0013502800000000, 0.0000000000000000, 0.0012429400000000 ] - [ 0.0015038400000000, 0.0000951900000000, 0.0012715000000000 ] - [ -0.0014782600000000, 0.0004409500000000, 0.0015886200000000 ] - [ -0.0011676100000000, 0.0001918600000000, 0.0010025200000000 ] - [ -0.0011676100000000, -0.0001918600000000, 0.0010025200000000 ] - [ -0.0014782600000000, -0.0004409500000000, 0.0015886200000000 ] - [ -0.0004152600000000, 0.0000000000000000, -0.0026588800000000 ] - [ 0.0010615900000000, -0.0000181700000000, -0.0013111000000000 ] - [ 0.0009570800000000, 0.0000000000000000, -0.0007895000000000 ] - [ 0.0010615900000000, 0.0000181700000000, -0.0013111000000000 ] - [ -0.0012312100000000, -0.0002346900000000, 0.0000881200000000 ] - [ -0.0009010300000000, -0.0001080100000000, -0.0001499100000000 ] - [ -0.0009010300000000, 0.0001080100000000, -0.0001499100000000 ] - [ -0.0012312100000000, 0.0002346900000000, 0.0000881200000000 ] - [ -0.0000953400000000, 0.0000000000000000, -0.0020717300000000 ] - [ 0.0012714300000000, -0.0003772700000000, -0.0001422100000000 ] - [ 0.0009672300000000, 0.0000000000000000, 0.0002908800000000 ] - [ 0.0012714300000000, 0.0003772700000000, -0.0001422100000000 ] - [ 0.0024047000000000, 0.0000000000000000, -0.0067358700000000 ] - [ 0.0023116300000000, -0.0002399700000000, -0.0068204000000000 ] - [ 0.0023152100000000, 0.0000000000000000, -0.0070006100000000 ] - [ 0.0023116300000000, 0.0002399700000000, -0.0068204000000000 ] - [ -0.0032208800000000, -0.0001717000000000, 0.0073684300000000 ] - [ -0.0023950800000000, -0.0001619800000000, 0.0070315700000000 ] - [ -0.0023950800000000, 0.0001619800000000, 0.0070315700000000 ] - [ -0.0032208800000000, 0.0001717000000000, 0.0073684300000000 ] - [ 0.0031297200000000, 0.0000000000000000, 0.0081721000000000 ] - [ 0.0028603000000000, 0.0007535300000000, 0.0083640100000000 ] - [ 0.0024512600000000, 0.0000000000000000, 0.0071506900000000 ] - [ 0.0028603000000000, -0.0007535300000000, 0.0083640100000000 ] - [ 0.0019922600000000, -0.0106766000000000, -0.0198035400000000 ] - [ -0.0022068200000000, 0.0005273900000000, -0.0077865600000000 ] - [ -0.0022068200000000, -0.0005273900000000, -0.0077865600000000 ] - [ 0.0019922600000000, 0.0106766000000000, -0.0198035400000000 ] - [ 0.0007515200000000, 0.0000518700000000, -0.0062321700000000 ] - [ 0.0007578200000000, 0.0001991800000000, -0.0064570400000000 ] - [ 0.0007578200000000, -0.0001991800000000, -0.0064570400000000 ] - [ 0.0007515200000000, -0.0000518700000000, -0.0062321700000000 ] - [ -0.0012186300000000, 0.0000000000000000, 0.0061963200000000 ] - [ -0.0009519800000000, 0.0003509400000000, 0.0062277000000000 ] - [ -0.0007439500000000, 0.0000000000000000, 0.0063998300000000 ] - [ -0.0009519800000000, -0.0003509400000000, 0.0062277000000000 ] - [ 0.0011840300000000, -0.0008304700000000, 0.0087114900000000 ] - [ 0.0007679700000000, -0.0003369100000000, 0.0069828100000000 ] - [ 0.0007679700000000, 0.0003369100000000, 0.0069828100000000 ] - [ 0.0011840300000000, 0.0008304700000000, 0.0087114900000000 ] - [ 0.0085189800000000, 0.0000000000000000, -0.0247365600000000 ] - [ -0.0010497800000000, -0.0014946300000000, -0.0073667200000000 ] - [ -0.0007344800000000, 0.0000000000000000, -0.0066132400000000 ] - [ -0.0010497800000000, 0.0014946300000000, -0.0073667200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016555100000000, 0.0000000000000000, 0.0001202200000000 ] - [ 0.0020078400000000, 0.0003873100000000, 0.0013573000000000 ] - [ 0.0015863600000000, 0.0000000000000000, 0.0016892800000000 ] - [ 0.0020078400000000, -0.0003873100000000, 0.0013573000000000 ] - [ -0.0015800100000000, 0.0013630600000000, -0.0003007600000000 ] - [ -0.0017405700000000, 0.0000807800000000, -0.0016537400000000 ] - [ -0.0017405700000000, -0.0000807800000000, -0.0016537400000000 ] - [ -0.0015800100000000, -0.0013630600000000, -0.0003007600000000 ] - [ 0.0017806500000000, 0.0000000000000000, -0.0017129900000000 ] - [ 0.0018713000000000, -0.0000706700000000, -0.0016409000000000 ] - [ 0.0016970600000000, 0.0000000000000000, -0.0017606800000000 ] - [ 0.0018713000000000, 0.0000706700000000, -0.0016409000000000 ] - [ -0.0013522200000000, 0.0001146600000000, 0.0018526300000000 ] - [ -0.0016307200000000, -0.0000138800000000, 0.0017593700000000 ] - [ -0.0016307200000000, 0.0000138800000000, 0.0017593700000000 ] - [ -0.0013522200000000, -0.0001146600000000, 0.0018526300000000 ] - [ -0.0476919300000000, 0.0000000000000000, 0.0116758500000000 ] - [ 0.0028039000000000, -0.0003218100000000, 0.0050233300000000 ] - [ 0.0032193100000000, 0.0000000000000000, 0.0049010000000000 ] - [ 0.0028039000000000, 0.0003218100000000, 0.0050233300000000 ] - [ -0.0009142100000000, 0.0031817200000000, -0.0061936500000000 ] - [ -0.0034554500000000, 0.0001868200000000, -0.0048728800000000 ] - [ -0.0034554500000000, -0.0001868200000000, -0.0048728800000000 ] - [ -0.0009142100000000, -0.0031817200000000, -0.0061936500000000 ] - [ 0.0034367500000000, 0.0000000000000000, -0.0048345800000000 ] - [ 0.0033949700000000, -0.0000022100000000, -0.0048583200000000 ] - [ 0.0034035100000000, 0.0000000000000000, -0.0048446200000000 ] - [ 0.0033949700000000, 0.0000022100000000, -0.0048583200000000 ] - [ -0.0032699400000000, -0.0000363600000000, 0.0048859600000000 ] - [ -0.0033028200000000, -0.0000510500000000, 0.0048769300000000 ] - [ -0.0033028200000000, 0.0000510500000000, 0.0048769300000000 ] - [ -0.0032699400000000, 0.0000363600000000, 0.0048859600000000 ] - [ -0.0068510200000000, 0.0000000000000000, -0.0045844900000000 ] - [ -0.0068472100000000, -0.0003136600000000, -0.0045942200000000 ] - [ -0.0065932500000000, 0.0000000000000000, -0.0041561900000000 ] - [ -0.0068472100000000, 0.0003136600000000, -0.0045942200000000 ] - [ 0.0065714300000000, 0.0000072300000000, 0.0040704100000000 ] - [ 0.0066191800000000, 0.0001150900000000, 0.0040664200000000 ] - [ 0.0066191800000000, -0.0001150900000000, 0.0040664200000000 ] - [ 0.0065714300000000, -0.0000072300000000, 0.0040704100000000 ] - [ -0.0019334600000000, 0.0000000000000000, 0.0043452200000000 ] - [ -0.0062233900000000, 0.0000056500000000, 0.0041785200000000 ] - [ -0.0064183900000000, 0.0000000000000000, 0.0041248400000000 ] - [ -0.0062233900000000, -0.0000056500000000, 0.0041785200000000 ] - [ 0.0072203400000000, -0.0011841300000000, -0.0027066000000000 ] - [ 0.0064793300000000, -0.0000750000000000, -0.0041358300000000 ] - [ 0.0064793300000000, 0.0000750000000000, -0.0041358300000000 ] - [ 0.0072203400000000, 0.0011841300000000, -0.0027066000000000 ] - [ -0.0013665600000000, 0.0000898300000000, 0.0012938800000000 ] - [ -0.0014589300000000, -0.0000313200000000, 0.0013008100000000 ] - [ -0.0014589300000000, 0.0000313200000000, 0.0013008100000000 ] - [ -0.0013665600000000, -0.0000898300000000, 0.0012938800000000 ] - [ 0.0011695900000000, 0.0000000000000000, -0.0014192100000000 ] - [ 0.0012967300000000, 0.0001977400000000, -0.0011084700000000 ] - [ 0.0011755400000000, 0.0000000000000000, -0.0013007100000000 ] - [ 0.0012967300000000, -0.0001977400000000, -0.0011084700000000 ] - [ -0.0008411700000000, -0.0002341800000000, -0.0011692800000000 ] - [ -0.0011902500000000, -0.0000250600000000, -0.0012220200000000 ] - [ -0.0011902500000000, 0.0000250600000000, -0.0012220200000000 ] - [ -0.0008411700000000, 0.0002341800000000, -0.0011692800000000 ] - [ 0.0074877600000000, 0.0000000000000000, 0.0000754300000000 ] - [ 0.0015811800000000, -0.0002009700000000, 0.0013421600000000 ] - [ 0.0013385400000000, 0.0000000000000000, 0.0012461100000000 ] - [ 0.0015811800000000, 0.0002009700000000, 0.0013421600000000 ] - [ 0.0010861000000000, -0.0022185700000000, -0.0017246600000000 ] - [ -0.0008626900000000, 0.0001652400000000, 0.0005082300000000 ] - [ -0.0008626900000000, -0.0001652400000000, 0.0005082300000000 ] - [ 0.0010861000000000, 0.0022185700000000, -0.0017246600000000 ] - [ 0.0004593000000000, 0.0000000000000000, -0.0000492800000000 ] - [ 0.0005698800000000, -0.0002851000000000, -0.0000976000000000 ] - [ 0.0008056200000000, 0.0000000000000000, -0.0004988400000000 ] - [ 0.0005698800000000, 0.0002851000000000, -0.0000976000000000 ] - [ -0.0010591300000000, -0.0000478300000000, -0.0006359200000000 ] - [ -0.0009488600000000, -0.0000403900000000, -0.0004900300000000 ] - [ -0.0009488600000000, 0.0000403900000000, -0.0004900300000000 ] - [ -0.0010591300000000, 0.0000478300000000, -0.0006359200000000 ] - [ 0.0011846400000000, 0.0000000000000000, 0.0002413800000000 ] - [ 0.0011444700000000, 0.0001783500000000, 0.0003404200000000 ] - [ 0.0009572700000000, 0.0000000000000000, 0.0004351500000000 ] - [ 0.0011444700000000, -0.0001783500000000, 0.0003404200000000 ] - [ 0.0021538000000000, 0.0000000000000000, -0.0071275500000000 ] - [ 0.0022399900000000, 0.0000569900000000, -0.0071707900000000 ] - [ 0.0023283400000000, 0.0000000000000000, -0.0071970000000000 ] - [ 0.0022399900000000, -0.0000569900000000, -0.0071707900000000 ] - [ -0.0024704200000000, -0.0000207700000000, 0.0071363500000000 ] - [ -0.0024455900000000, 0.0000554200000000, 0.0071446500000000 ] - [ -0.0024455900000000, -0.0000554200000000, 0.0071446500000000 ] - [ -0.0024704200000000, 0.0000207700000000, 0.0071363500000000 ] - [ 0.0262451600000000, 0.0000000000000000, 0.0157606900000000 ] - [ 0.0027899500000000, -0.0009180500000000, 0.0067372500000000 ] - [ 0.0023496600000000, 0.0000000000000000, 0.0070799300000000 ] - [ 0.0027899500000000, 0.0009180500000000, 0.0067372500000000 ] - [ 0.0012753700000000, 0.0055059100000000, -0.0124260400000000 ] - [ -0.0021108100000000, 0.0000236300000000, -0.0073574400000000 ] - [ -0.0021108100000000, -0.0000236300000000, -0.0073574400000000 ] - [ 0.0012753700000000, -0.0055059100000000, -0.0124260400000000 ] - [ -0.0005097000000000, 0.0002315900000000, -0.0061727000000000 ] - [ 0.0004658900000000, 0.0000590600000000, -0.0064739400000000 ] - [ 0.0004658900000000, -0.0000590600000000, -0.0064739400000000 ] - [ -0.0005097000000000, -0.0002315900000000, -0.0061727000000000 ] - [ -0.0014025800000000, 0.0000000000000000, 0.0061018200000000 ] - [ -0.0010440200000000, 0.0002961900000000, 0.0067917800000000 ] - [ -0.0007326200000000, 0.0000000000000000, 0.0065597000000000 ] - [ -0.0010440200000000, -0.0002961900000000, 0.0067917800000000 ] - [ 0.0012069800000000, 0.0000162900000000, 0.0061989500000000 ] - [ 0.0009928200000000, 0.0000580500000000, 0.0065752800000000 ] - [ 0.0009928200000000, -0.0000580500000000, 0.0065752800000000 ] - [ 0.0012069800000000, -0.0000162900000000, 0.0061989500000000 ] - [ -0.0007525200000000, 0.0000000000000000, -0.0062628000000000 ] - [ -0.0007270400000000, -0.0000649800000000, -0.0064927400000000 ] - [ -0.0005905100000000, 0.0000000000000000, -0.0064918500000000 ] - [ -0.0007270400000000, 0.0000649800000000, -0.0064927400000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016715500000000, 0.0000000000000000, 0.0034185500000000 ] - [ 0.0013251000000000, -0.0004009000000000, 0.0021827400000000 ] - [ 0.0017465300000000, 0.0000000000000000, 0.0018359000000000 ] - [ 0.0013251000000000, 0.0004009000000000, 0.0021827400000000 ] - [ -0.0017508900000000, -0.0013562900000000, -0.0032083000000000 ] - [ -0.0015987000000000, -0.0000799700000000, -0.0018724300000000 ] - [ -0.0015987000000000, 0.0000799700000000, -0.0018724300000000 ] - [ -0.0017508900000000, 0.0013562900000000, -0.0032083000000000 ] - [ 0.0015551000000000, 0.0000000000000000, -0.0018100700000000 ] - [ 0.0014617700000000, 0.0000725400000000, -0.0018859900000000 ] - [ 0.0016381200000000, 0.0000000000000000, -0.0017671700000000 ] - [ 0.0014617700000000, -0.0000725400000000, -0.0018859900000000 ] - [ -0.0019795600000000, -0.0001166800000000, 0.0016812800000000 ] - [ -0.0017013500000000, 0.0000147400000000, 0.0017683000000000 ] - [ -0.0017013500000000, -0.0000147400000000, 0.0017683000000000 ] - [ -0.0019795600000000, 0.0001166800000000, 0.0016812800000000 ] - [ 0.0535633000000000, 0.0000000000000000, -0.0025082600000000 ] - [ 0.0039064900000000, 0.0003134800000000, 0.0047584800000000 ] - [ 0.0034820900000000, 0.0000000000000000, 0.0048876000000000 ] - [ 0.0039064900000000, -0.0003134800000000, 0.0047584800000000 ] - [ -0.0057647500000000, -0.0031517100000000, -0.0036008600000000 ] - [ -0.0032545500000000, -0.0001905300000000, -0.0049117400000000 ] - [ -0.0032545500000000, 0.0001905300000000, -0.0049117400000000 ] - [ -0.0057647500000000, 0.0031517100000000, -0.0036008600000000 ] - [ 0.0032728100000000, 0.0000000000000000, -0.0049466500000000 ] - [ 0.0033139700000000, 0.0000008500000000, -0.0049220900000000 ] - [ 0.0033059100000000, 0.0000000000000000, -0.0049332300000000 ] - [ 0.0033139700000000, -0.0000008500000000, -0.0049220900000000 ] - [ -0.0034379500000000, 0.0000395400000000, 0.0048975400000000 ] - [ -0.0034027800000000, 0.0000491600000000, 0.0049083600000000 ] - [ -0.0034027800000000, -0.0000491600000000, 0.0049083600000000 ] - [ -0.0034379500000000, -0.0000395400000000, 0.0048975400000000 ] - [ -0.0062119500000000, 0.0000000000000000, -0.0037395500000000 ] - [ -0.0062141600000000, 0.0003115500000000, -0.0037247700000000 ] - [ -0.0064733500000000, 0.0000000000000000, -0.0041693200000000 ] - [ -0.0062141600000000, -0.0003115500000000, -0.0037247700000000 ] - [ 0.0064886400000000, -0.0000122000000000, 0.0042482700000000 ] - [ 0.0064455400000000, -0.0001149500000000, 0.0042590200000000 ] - [ 0.0064455400000000, 0.0001149500000000, 0.0042590200000000 ] - [ 0.0064886400000000, 0.0000122000000000, 0.0042482700000000 ] - [ -0.0111131200000000, 0.0000000000000000, 0.0039921600000000 ] - [ -0.0068380300000000, -0.0000039300000000, 0.0041447600000000 ] - [ -0.0066451500000000, 0.0000000000000000, 0.0041985300000000 ] - [ -0.0068380300000000, 0.0000039300000000, 0.0041447600000000 ] - [ 0.0058428900000000, 0.0011938000000000, -0.0056288100000000 ] - [ 0.0065885000000000, 0.0000745400000000, -0.0041832600000000 ] - [ 0.0065885000000000, -0.0000745400000000, -0.0041832600000000 ] - [ 0.0058428900000000, -0.0011938000000000, -0.0056288100000000 ] - [ -0.0012243500000000, -0.0000892000000000, 0.0012314300000000 ] - [ -0.0011408400000000, 0.0000299000000000, 0.0012315700000000 ] - [ -0.0011408400000000, -0.0000299000000000, 0.0012315700000000 ] - [ -0.0012243500000000, 0.0000892000000000, 0.0012314300000000 ] - [ 0.0014268100000000, 0.0000000000000000, -0.0011005100000000 ] - [ 0.0012994100000000, -0.0002017600000000, -0.0014182700000000 ] - [ 0.0014241900000000, 0.0000000000000000, -0.0012233400000000 ] - [ 0.0012994100000000, 0.0002017600000000, -0.0014182700000000 ] - [ -0.0017546500000000, 0.0002362600000000, -0.0013570400000000 ] - [ -0.0014088800000000, 0.0000197200000000, -0.0013046100000000 ] - [ -0.0014088800000000, -0.0000197200000000, -0.0013046100000000 ] - [ -0.0017546500000000, -0.0002362600000000, -0.0013570400000000 ] - [ -0.0049910700000000, 0.0000000000000000, 0.0024808000000000 ] - [ 0.0010223100000000, 0.0002083100000000, 0.0011889900000000 ] - [ 0.0012654400000000, 0.0000000000000000, 0.0012860000000000 ] - [ 0.0010223100000000, -0.0002083100000000, 0.0011889900000000 ] - [ -0.0028841700000000, 0.0022736800000000, 0.0027542000000000 ] - [ -0.0009306200000000, -0.0001700900000000, 0.0004707300000000 ] - [ -0.0009306200000000, 0.0001700900000000, 0.0004707300000000 ] - [ -0.0028841700000000, -0.0022736800000000, 0.0027542000000000 ] - [ 0.0013320300000000, 0.0000000000000000, -0.0009525800000000 ] - [ 0.0012200000000000, 0.0002853000000000, -0.0008865100000000 ] - [ 0.0009866000000000, 0.0000000000000000, -0.0004961100000000 ] - [ 0.0012200000000000, -0.0002853000000000, -0.0008865100000000 ] - [ -0.0007402400000000, 0.0000464100000000, -0.0003573200000000 ] - [ -0.0008488700000000, 0.0000376900000000, -0.0004938200000000 ] - [ -0.0008488700000000, -0.0000376900000000, -0.0004938200000000 ] - [ -0.0007402400000000, -0.0000464100000000, -0.0003573200000000 ] - [ 0.0005994600000000, 0.0000000000000000, 0.0007490200000000 ] - [ 0.0006380300000000, -0.0001693200000000, 0.0006428500000000 ] - [ 0.0008279100000000, 0.0000000000000000, 0.0005401500000000 ] - [ 0.0006380300000000, 0.0001693200000000, 0.0006428500000000 ] - [ 0.0024783500000000, 0.0000000000000000, -0.0072404900000000 ] - [ 0.0023919900000000, -0.0000575000000000, -0.0071933300000000 ] - [ 0.0023062900000000, 0.0000000000000000, -0.0071657400000000 ] - [ 0.0023919900000000, 0.0000575000000000, -0.0071933300000000 ] - [ -0.0021645400000000, 0.0000237100000000, 0.0072305200000000 ] - [ -0.0021851300000000, -0.0000571600000000, 0.0072235300000000 ] - [ -0.0021851300000000, 0.0000571600000000, 0.0072235300000000 ] - [ -0.0021645400000000, -0.0000237100000000, 0.0072305200000000 ] - [ -0.0206102000000000, 0.0000000000000000, -0.0009254200000000 ] - [ 0.0018414200000000, 0.0009170300000000, 0.0076327100000000 ] - [ 0.0022926500000000, 0.0000000000000000, 0.0072935300000000 ] - [ 0.0018414200000000, -0.0009170300000000, 0.0076327100000000 ] - [ -0.0059588700000000, -0.0054991100000000, -0.0019435000000000 ] - [ -0.0025161800000000, -0.0000169100000000, -0.0070095600000000 ] - [ -0.0025161800000000, 0.0000169100000000, -0.0070095600000000 ] - [ -0.0059588700000000, 0.0054991100000000, -0.0019435000000000 ] - [ 0.0019223200000000, -0.0002353800000000, -0.0069242700000000 ] - [ 0.0009572500000000, -0.0000622600000000, -0.0066290600000000 ] - [ 0.0009572500000000, 0.0000622600000000, -0.0066290600000000 ] - [ 0.0019223200000000, 0.0002353800000000, -0.0069242700000000 ] - [ -0.0000075700000000, 0.0000000000000000, 0.0069946900000000 ] - [ -0.0003830400000000, -0.0002964000000000, 0.0063136300000000 ] - [ -0.0006807700000000, 0.0000000000000000, 0.0065389400000000 ] - [ -0.0003830400000000, 0.0002964000000000, 0.0063136300000000 ] - [ 0.0002156500000000, -0.0000082100000000, 0.0068960600000000 ] - [ 0.0004297000000000, -0.0000647400000000, 0.0065241600000000 ] - [ 0.0004297000000000, 0.0000647400000000, 0.0065241600000000 ] - [ 0.0002156500000000, 0.0000082100000000, 0.0068960600000000 ] - [ -0.0006610700000000, 0.0000000000000000, -0.0068487300000000 ] - [ -0.0006978100000000, 0.0000661400000000, -0.0066240400000000 ] - [ -0.0008410200000000, 0.0000000000000000, -0.0066079100000000 ] - [ -0.0006978100000000, -0.0000661400000000, -0.0066240400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016667100000000, -0.0017890000000000, 0.0017730400000000 ] - [ 0.0024813400000000, 0.0034666100000000, -0.0005232300000000 ] - [ 0.0016673900000000, 0.0015745200000000, 0.0017700700000000 ] - [ 0.0008539500000000, 0.0034483500000000, 0.0040624000000000 ] - [ -0.0005229600000000, 0.0003174100000000, 0.0000099200000000 ] - [ -0.0015986100000000, 0.0002623700000000, -0.0016558400000000 ] - [ -0.0017406200000000, 0.0002631800000000, -0.0018876800000000 ] - [ -0.0028100200000000, 0.0003257700000000, -0.0035463000000000 ] - [ 0.0016672600000000, -0.0002392300000000, -0.0017725900000000 ] - [ 0.0015012200000000, 0.0000872000000000, -0.0020545400000000 ] - [ 0.0016666500000000, 0.0002425000000000, -0.0017718900000000 ] - [ 0.0018340500000000, 0.0000878900000000, -0.0014895900000000 ] - [ -0.0018400800000000, -0.0002161600000000, 0.0019450000000000 ] - [ -0.0016722600000000, 0.0001416200000000, 0.0018800200000000 ] - [ -0.0016590100000000, 0.0001399000000000, 0.0016593000000000 ] - [ -0.0014952400000000, -0.0002120900000000, 0.0015942100000000 ] - [ 0.0033300100000000, -0.0510968700000000, 0.0052450900000000 ] - [ 0.0036951400000000, 0.0036792600000000, 0.0052605100000000 ] - [ 0.0033728300000000, 0.0015960000000000, 0.0048962700000000 ] - [ 0.0030539300000000, 0.0036383600000000, 0.0045300300000000 ] - [ -0.0002005700000000, 0.0011331600000000, -0.0055498900000000 ] - [ -0.0031798000000000, 0.0004015400000000, -0.0048991700000000 ] - [ -0.0035660700000000, 0.0004022100000000, -0.0048895400000000 ] - [ -0.0065349700000000, 0.0011402500000000, -0.0042383500000000 ] - [ 0.0033730600000000, -0.0002664800000000, -0.0048935800000000 ] - [ 0.0033768900000000, 0.0000217300000000, -0.0048264100000000 ] - [ 0.0033747600000000, 0.0002837800000000, -0.0048940100000000 ] - [ 0.0033696100000000, 0.0000252400000000, -0.0049595500000000 ] - [ -0.0034145400000000, -0.0002142600000000, 0.0048247300000000 ] - [ -0.0034224500000000, 0.0001890900000000, 0.0048411400000000 ] - [ -0.0033223900000000, 0.0001844100000000, 0.0049453300000000 ] - [ -0.0033345100000000, -0.0002135000000000, 0.0049619400000000 ] - [ -0.0065304200000000, -0.0005886200000000, -0.0041679800000000 ] - [ -0.0064721400000000, 0.0004594200000000, -0.0036528000000000 ] - [ -0.0065316500000000, 0.0004977600000000, -0.0041665800000000 ] - [ -0.0065885600000000, 0.0004607900000000, -0.0046783100000000 ] - [ 0.0066166000000000, -0.0003735900000000, 0.0040781600000000 ] - [ 0.0066436200000000, 0.0003033200000000, 0.0040310900000000 ] - [ 0.0064174600000000, 0.0003021900000000, 0.0042992800000000 ] - [ 0.0064447200000000, -0.0003751800000000, 0.0042437200000000 ] - [ -0.0065436900000000, 0.0005189600000000, 0.0041551500000000 ] - [ -0.0063018800000000, 0.0002186000000000, 0.0042941600000000 ] - [ -0.0065284600000000, 0.0004167300000000, 0.0041632300000000 ] - [ -0.0067539600000000, 0.0002227900000000, 0.0040323000000000 ] - [ 0.0050502300000000, 0.0003176700000000, -0.0055680000000000 ] - [ 0.0063732000000000, 0.0002775000000000, -0.0042504100000000 ] - [ 0.0066861300000000, 0.0002804500000000, -0.0040745800000000 ] - [ 0.0080040900000000, 0.0003104000000000, -0.0027635100000000 ] - [ -0.0011859000000000, -0.0004283500000000, 0.0013137400000000 ] - [ -0.0012959200000000, 0.0003350200000000, 0.0010718900000000 ] - [ -0.0012803700000000, 0.0003311900000000, 0.0014451600000000 ] - [ -0.0013878400000000, -0.0004280500000000, 0.0011991000000000 ] - [ 0.0012875200000000, -0.0005888000000000, -0.0012578500000000 ] - [ 0.0012581400000000, 0.0003690700000000, -0.0012091100000000 ] - [ 0.0012860500000000, 0.0005101900000000, -0.0012578800000000 ] - [ 0.0013132200000000, 0.0003736300000000, -0.0013108500000000 ] - [ -0.0009063500000000, -0.0004214900000000, -0.0012673200000000 ] - [ -0.0012566500000000, 0.0002848100000000, -0.0012699100000000 ] - [ -0.0013189600000000, 0.0002861500000000, -0.0012448200000000 ] - [ -0.0016642100000000, -0.0004246900000000, -0.0012421800000000 ] - [ 0.0012981900000000, -0.0011009300000000, 0.0012595100000000 ] - [ 0.0008834900000000, 0.0002327300000000, 0.0011819400000000 ] - [ 0.0012873300000000, 0.0004055600000000, 0.0012608500000000 ] - [ 0.0016920400000000, 0.0002352400000000, 0.0013390000000000 ] - [ -0.0033878900000000, 0.0055320300000000, 0.0045503800000000 ] - [ -0.0005763500000000, -0.0005999000000000, 0.0000999700000000 ] - [ -0.0011862400000000, -0.0005974300000000, 0.0007962700000000 ] - [ 0.0015222800000000, 0.0054368300000000, -0.0034960000000000 ] - [ 0.0008874400000000, 0.0008436500000000, -0.0004568800000000 ] - [ 0.0004545500000000, -0.0003089100000000, -0.0000812000000000 ] - [ 0.0008922100000000, -0.0004419800000000, -0.0004576600000000 ] - [ 0.0013162600000000, -0.0002923000000000, -0.0008386400000000 ] - [ -0.0012264400000000, 0.0002522500000000, -0.0007122900000000 ] - [ -0.0009505200000000, -0.0001648500000000, -0.0005135600000000 ] - [ -0.0008186100000000, -0.0001639100000000, -0.0003985900000000 ] - [ -0.0005465400000000, 0.0002426200000000, -0.0001826400000000 ] - [ 0.0008982100000000, 0.0005309800000000, 0.0004595200000000 ] - [ 0.0010521600000000, -0.0001807600000000, 0.0008634900000000 ] - [ 0.0008706900000000, -0.0003739200000000, 0.0004732000000000 ] - [ 0.0007127800000000, -0.0001755500000000, 0.0000446300000000 ] - [ 0.0023086000000000, 0.0005214900000000, -0.0071727900000000 ] - [ 0.0024961600000000, -0.0000401000000000, -0.0073082000000000 ] - [ 0.0023138700000000, -0.0003846300000000, -0.0071740100000000 ] - [ 0.0021246100000000, -0.0000420800000000, -0.0070410500000000 ] - [ -0.0023374300000000, 0.0003055500000000, 0.0072540800000000 ] - [ -0.0023661800000000, -0.0003184000000000, 0.0072795400000000 ] - [ -0.0022520200000000, -0.0003171600000000, 0.0070678800000000 ] - [ -0.0022861300000000, 0.0003063100000000, 0.0070964300000000 ] - [ 0.0022747100000000, 0.0031131300000000, 0.0071533500000000 ] - [ 0.0018292200000000, -0.0004332700000000, 0.0065833200000000 ] - [ 0.0023101800000000, -0.0007560200000000, 0.0071699500000000 ] - [ 0.0027835300000000, -0.0004489600000000, 0.0077633400000000 ] - [ 0.0014946300000000, 0.0117784000000000, -0.0158553900000000 ] - [ -0.0023010000000000, -0.0027318900000000, -0.0069434800000000 ] - [ -0.0023223200000000, -0.0027240100000000, -0.0074028300000000 ] - [ -0.0059629000000000, 0.0114194000000000, 0.0010473500000000 ] - [ 0.0006929600000000, 0.0003737700000000, -0.0066515500000000 ] - [ 0.0007478100000000, -0.0006104200000000, -0.0066469400000000 ] - [ 0.0006897800000000, -0.0006098200000000, -0.0064660600000000 ] - [ 0.0007493500000000, 0.0003570600000000, -0.0064621000000000 ] - [ -0.0007149900000000, 0.0015120900000000, 0.0065513200000000 ] - [ -0.0002908900000000, -0.0005232100000000, 0.0065510100000000 ] - [ -0.0007183700000000, -0.0006197400000000, 0.0065548900000000 ] - [ -0.0011452000000000, -0.0005221700000000, 0.0065593700000000 ] - [ 0.0009338600000000, 0.0004422200000000, 0.0056625800000000 ] - [ 0.0007055900000000, -0.0005799400000000, 0.0065976700000000 ] - [ 0.0007330500000000, -0.0005778800000000, 0.0065132000000000 ] - [ 0.0005022400000000, 0.0004361900000000, 0.0074588900000000 ] - [ -0.0007160500000000, 0.0005604900000000, -0.0065574400000000 ] - [ -0.0010047100000000, 0.0000646200000000, -0.0055676000000000 ] - [ -0.0007202800000000, -0.0005850300000000, -0.0065550500000000 ] - [ -0.0004314600000000, 0.0000699000000000, -0.0075426600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008427100000000, 0.0000000000000000, 0.0074925000000000 ] - [ 0.0006914900000000, -0.0018268700000000, 0.0042400500000000 ] - [ 0.0017022900000000, 0.0000000000000000, 0.0017927700000000 ] - [ 0.0006914900000000, 0.0018268700000000, 0.0042400500000000 ] - [ 0.0000186200000000, 0.0019718900000000, 0.0000803000000000 ] - [ -0.0016769400000000, 0.0000856500000000, -0.0019286300000000 ] - [ -0.0016769400000000, -0.0000856500000000, -0.0019286300000000 ] - [ 0.0000186200000000, -0.0019718900000000, 0.0000803000000000 ] - [ 0.0016752100000000, 0.0000000000000000, -0.0017098800000000 ] - [ 0.0018233600000000, -0.0000838000000000, -0.0015662600000000 ] - [ 0.0016467900000000, 0.0000000000000000, -0.0017190200000000 ] - [ 0.0018233600000000, 0.0000838000000000, -0.0015662600000000 ] - [ -0.0018346200000000, 0.0001411900000000, 0.0020958000000000 ] - [ -0.0017073500000000, 0.0000686000000000, 0.0018012800000000 ] - [ -0.0017073500000000, -0.0000686000000000, 0.0018012800000000 ] - [ -0.0018346200000000, -0.0001411900000000, 0.0020958000000000 ] - [ 0.0103585600000000, 0.0000000000000000, -0.0441916700000000 ] - [ 0.0034921700000000, -0.0003649100000000, 0.0039171600000000 ] - [ 0.0033614300000000, 0.0000000000000000, 0.0047606900000000 ] - [ 0.0034921700000000, 0.0003649100000000, 0.0039171600000000 ] - [ -0.0046600600000000, -0.0006637300000000, -0.0061454000000000 ] - [ -0.0033363400000000, -0.0000098500000000, -0.0051235700000000 ] - [ -0.0033363400000000, 0.0000098500000000, -0.0051235700000000 ] - [ -0.0046600600000000, 0.0006637300000000, -0.0061454000000000 ] - [ 0.0033029700000000, 0.0000000000000000, -0.0044903800000000 ] - [ 0.0033247400000000, 0.0000683100000000, -0.0046270200000000 ] - [ 0.0033137500000000, 0.0000000000000000, -0.0047144800000000 ] - [ 0.0033247400000000, -0.0000683100000000, -0.0046270200000000 ] - [ -0.0033552700000000, 0.0000719600000000, 0.0051870300000000 ] - [ -0.0033399900000000, 0.0000490700000000, 0.0050570000000000 ] - [ -0.0033399900000000, -0.0000490700000000, 0.0050570000000000 ] - [ -0.0033552700000000, -0.0000719600000000, 0.0051870300000000 ] - [ -0.0064417600000000, 0.0000000000000000, -0.0032040800000000 ] - [ -0.0063581000000000, 0.0004656700000000, -0.0035026800000000 ] - [ -0.0065460700000000, 0.0000000000000000, -0.0040442600000000 ] - [ -0.0063581000000000, -0.0004656700000000, -0.0035026800000000 ] - [ 0.0062269900000000, -0.0001479800000000, 0.0042982100000000 ] - [ 0.0064003000000000, -0.0001544600000000, 0.0042825800000000 ] - [ 0.0064003000000000, 0.0001544600000000, 0.0042825800000000 ] - [ 0.0062269900000000, 0.0001479800000000, 0.0042982100000000 ] - [ -0.0047846900000000, 0.0000000000000000, 0.0056028600000000 ] - [ -0.0066187100000000, 0.0002265300000000, 0.0039706700000000 ] - [ -0.0066110900000000, 0.0000000000000000, 0.0041321100000000 ] - [ -0.0066187100000000, -0.0002265300000000, 0.0039706700000000 ] - [ 0.0081956900000000, -0.0013429500000000, -0.0033181300000000 ] - [ 0.0066372700000000, -0.0000962900000000, -0.0042536500000000 ] - [ 0.0066372700000000, 0.0000962900000000, -0.0042536500000000 ] - [ 0.0081956900000000, 0.0013429500000000, -0.0033181300000000 ] - [ -0.0010636900000000, -0.0001955100000000, 0.0018016300000000 ] - [ -0.0012799700000000, -0.0001340400000000, 0.0015533400000000 ] - [ -0.0012799700000000, 0.0001340400000000, 0.0015533400000000 ] - [ -0.0010636900000000, 0.0001955100000000, 0.0018016300000000 ] - [ 0.0013310400000000, 0.0000000000000000, -0.0003535300000000 ] - [ 0.0012884200000000, 0.0003383100000000, -0.0004458300000000 ] - [ 0.0012841400000000, 0.0000000000000000, -0.0010878500000000 ] - [ 0.0012884200000000, -0.0003383100000000, -0.0004458300000000 ] - [ -0.0012101100000000, 0.0002244400000000, -0.0017455400000000 ] - [ -0.0012778800000000, 0.0000015100000000, -0.0014039000000000 ] - [ -0.0012778800000000, -0.0000015100000000, -0.0014039000000000 ] - [ -0.0012101100000000, -0.0002244400000000, -0.0017455400000000 ] - [ -0.0007428900000000, 0.0000000000000000, -0.0000571900000000 ] - [ 0.0010383500000000, 0.0004161700000000, 0.0008475000000000 ] - [ 0.0013446700000000, 0.0000000000000000, 0.0011679900000000 ] - [ 0.0010383500000000, -0.0004161700000000, 0.0008475000000000 ] - [ -0.0035207700000000, 0.0037022200000000, 0.0048754300000000 ] - [ -0.0010020100000000, -0.0002101000000000, 0.0006009200000000 ] - [ -0.0010020100000000, 0.0002101000000000, 0.0006009200000000 ] - [ -0.0035207700000000, -0.0037022200000000, 0.0048754300000000 ] - [ 0.0015288700000000, 0.0000000000000000, -0.0003231200000000 ] - [ 0.0012892100000000, 0.0000578500000000, -0.0003937300000000 ] - [ 0.0010099100000000, 0.0000000000000000, -0.0004166500000000 ] - [ 0.0012892100000000, -0.0000578500000000, -0.0003937300000000 ] - [ -0.0012220600000000, -0.0001226100000000, -0.0010758100000000 ] - [ -0.0009302300000000, -0.0000937300000000, -0.0005525000000000 ] - [ -0.0009302300000000, 0.0000937300000000, -0.0005525000000000 ] - [ -0.0012220600000000, 0.0001226100000000, -0.0010758100000000 ] - [ 0.0004273800000000, 0.0000000000000000, -0.0000578000000000 ] - [ 0.0007008600000000, 0.0002392800000000, 0.0000906300000000 ] - [ 0.0007815800000000, 0.0000000000000000, 0.0003945600000000 ] - [ 0.0007008600000000, -0.0002392800000000, 0.0000906300000000 ] - [ 0.0027435800000000, 0.0000000000000000, -0.0077857300000000 ] - [ 0.0025093900000000, -0.0002317000000000, -0.0075259600000000 ] - [ 0.0023738000000000, 0.0000000000000000, -0.0072949100000000 ] - [ 0.0025093900000000, 0.0002317000000000, -0.0075259600000000 ] - [ -0.0021128700000000, -0.0001082400000000, 0.0068132700000000 ] - [ -0.0021953100000000, 0.0000223400000000, 0.0069526200000000 ] - [ -0.0021953100000000, -0.0000223400000000, 0.0069526200000000 ] - [ -0.0021128700000000, 0.0001082400000000, 0.0068132700000000 ] - [ 0.0092714200000000, 0.0000000000000000, 0.0124343300000000 ] - [ 0.0022084500000000, -0.0002966200000000, 0.0085364300000000 ] - [ 0.0023708900000000, 0.0000000000000000, 0.0074306600000000 ] - [ 0.0022084500000000, 0.0002966200000000, 0.0085364300000000 ] - [ -0.0060979000000000, -0.0089570200000000, 0.0038323400000000 ] - [ -0.0024328100000000, 0.0004884700000000, -0.0066536400000000 ] - [ -0.0024328100000000, -0.0004884700000000, -0.0066536400000000 ] - [ -0.0060979000000000, 0.0089570200000000, 0.0038323400000000 ] - [ 0.0008567500000000, -0.0009992700000000, -0.0061722000000000 ] - [ 0.0007970000000000, -0.0002332900000000, -0.0064987200000000 ] - [ 0.0007970000000000, 0.0002332900000000, -0.0064987200000000 ] - [ 0.0008567500000000, 0.0009992700000000, -0.0061722000000000 ] - [ -0.0013972000000000, 0.0000000000000000, 0.0079023000000000 ] - [ -0.0013173500000000, 0.0005011700000000, 0.0072141500000000 ] - [ -0.0008563100000000, 0.0000000000000000, 0.0066679500000000 ] - [ -0.0013173500000000, -0.0005011700000000, 0.0072141500000000 ] - [ 0.0005587700000000, -0.0000999500000000, 0.0048230400000000 ] - [ 0.0005218600000000, -0.0003611200000000, 0.0062964900000000 ] - [ 0.0005218600000000, 0.0003611200000000, 0.0062964900000000 ] - [ 0.0005587700000000, 0.0000999500000000, 0.0048230400000000 ] - [ -0.0002953800000000, 0.0000000000000000, -0.0085452800000000 ] - [ -0.0003570400000000, 0.0000175000000000, -0.0077688800000000 ] - [ -0.0006548400000000, 0.0000000000000000, -0.0067145200000000 ] - [ -0.0003570400000000, -0.0000175000000000, -0.0077688800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0042008700000000, 0.0000000000000000, -0.0040252400000000 ] - [ 0.0026379500000000, 0.0018223900000000, -0.0007257600000000 ] - [ 0.0016275400000000, 0.0000000000000000, 0.0017231300000000 ] - [ 0.0026379500000000, -0.0018223900000000, -0.0007257600000000 ] - [ -0.0033201600000000, -0.0019501900000000, -0.0035860100000000 ] - [ -0.0016445200000000, -0.0000901300000000, -0.0015913700000000 ] - [ -0.0016445200000000, 0.0000901300000000, -0.0015913700000000 ] - [ -0.0033201600000000, 0.0019501900000000, -0.0035860100000000 ] - [ 0.0016473700000000, 0.0000000000000000, -0.0018177000000000 ] - [ 0.0015029000000000, 0.0000888800000000, -0.0019548700000000 ] - [ 0.0016809900000000, 0.0000000000000000, -0.0018074200000000 ] - [ 0.0015029000000000, -0.0000888800000000, -0.0019548700000000 ] - [ -0.0014894100000000, -0.0001406500000000, 0.0014493000000000 ] - [ -0.0016193700000000, -0.0000685800000000, 0.0017403100000000 ] - [ -0.0016193700000000, 0.0000685800000000, 0.0017403100000000 ] - [ -0.0014894100000000, 0.0001406500000000, 0.0014493000000000 ] - [ -0.0038584600000000, 0.0000000000000000, 0.0542810200000000 ] - [ 0.0032126800000000, 0.0003700300000000, 0.0058297800000000 ] - [ 0.0033298600000000, 0.0000000000000000, 0.0049870900000000 ] - [ 0.0032126800000000, -0.0003700300000000, 0.0058297800000000 ] - [ -0.0020536900000000, 0.0006478400000000, -0.0035932800000000 ] - [ -0.0033645700000000, -0.0000055300000000, -0.0046240000000000 ] - [ -0.0033645700000000, 0.0000055300000000, -0.0046240000000000 ] - [ -0.0020536900000000, -0.0006478400000000, -0.0035932800000000 ] - [ 0.0034021500000000, 0.0000000000000000, -0.0052541500000000 ] - [ 0.0033794000000000, -0.0000628300000000, -0.0051200700000000 ] - [ 0.0033874100000000, 0.0000000000000000, -0.0050256100000000 ] - [ 0.0033794000000000, 0.0000628300000000, -0.0051200700000000 ] - [ -0.0033456600000000, -0.0000665600000000, 0.0045539300000000 ] - [ -0.0033601000000000, -0.0000552100000000, 0.0046898800000000 ] - [ -0.0033601000000000, 0.0000552100000000, 0.0046898800000000 ] - [ -0.0033456600000000, 0.0000665600000000, 0.0045539300000000 ] - [ -0.0066189400000000, 0.0000000000000000, -0.0050821900000000 ] - [ -0.0066987400000000, -0.0004698900000000, -0.0047823900000000 ] - [ -0.0065148000000000, 0.0000000000000000, -0.0042453900000000 ] - [ -0.0066987400000000, 0.0004698900000000, -0.0047823900000000 ] - [ 0.0068313400000000, 0.0001455000000000, 0.0039959600000000 ] - [ 0.0066562700000000, 0.0001571400000000, 0.0040116800000000 ] - [ 0.0066562700000000, -0.0001571400000000, 0.0040116800000000 ] - [ 0.0068313400000000, -0.0001455000000000, 0.0039959600000000 ] - [ -0.0082968600000000, 0.0000000000000000, 0.0026949000000000 ] - [ -0.0064401800000000, -0.0002271500000000, 0.0043222000000000 ] - [ -0.0064526400000000, 0.0000000000000000, 0.0041691600000000 ] - [ -0.0064401800000000, 0.0002271500000000, 0.0043222000000000 ] - [ 0.0048626400000000, 0.0013509100000000, -0.0049787600000000 ] - [ 0.0064196800000000, 0.0000932500000000, -0.0040355900000000 ] - [ 0.0064196800000000, -0.0000932500000000, -0.0040355900000000 ] - [ 0.0048626400000000, -0.0013509100000000, -0.0049787600000000 ] - [ -0.0015104600000000, 0.0002012400000000, 0.0006989200000000 ] - [ -0.0012931300000000, 0.0001361500000000, 0.0009520100000000 ] - [ -0.0012931300000000, -0.0001361500000000, 0.0009520100000000 ] - [ -0.0015104600000000, -0.0002012400000000, 0.0006989200000000 ] - [ 0.0012479200000000, 0.0000000000000000, -0.0021504300000000 ] - [ 0.0012886700000000, -0.0003367200000000, -0.0020578600000000 ] - [ 0.0012983800000000, 0.0000000000000000, -0.0014068100000000 ] - [ 0.0012886700000000, 0.0003367200000000, -0.0020578600000000 ] - [ -0.0013761100000000, -0.0002166400000000, -0.0007566200000000 ] - [ -0.0012977200000000, -0.0000098800000000, -0.0011068700000000 ] - [ -0.0012977200000000, 0.0000098800000000, -0.0011068700000000 ] - [ -0.0013761100000000, 0.0002166400000000, -0.0007566200000000 ] - [ 0.0033401200000000, 0.0000000000000000, 0.0025419100000000 ] - [ 0.0015413000000000, -0.0004127600000000, 0.0016493000000000 ] - [ 0.0012424200000000, 0.0000000000000000, 0.0013308100000000 ] - [ 0.0015413000000000, 0.0004127600000000, 0.0016493000000000 ] - [ 0.0016240100000000, -0.0035559000000000, -0.0037997400000000 ] - [ -0.0008131900000000, 0.0002114200000000, 0.0003801100000000 ] - [ -0.0008131900000000, -0.0002114200000000, 0.0003801100000000 ] - [ 0.0016240100000000, 0.0035559000000000, -0.0037997400000000 ] - [ 0.0002723400000000, 0.0000000000000000, -0.0006879700000000 ] - [ 0.0005194900000000, -0.0000490500000000, -0.0006027300000000 ] - [ 0.0007939000000000, 0.0000000000000000, -0.0005935700000000 ] - [ 0.0005194900000000, 0.0000490500000000, -0.0006027300000000 ] - [ -0.0006110300000000, 0.0001305100000000, 0.0000740100000000 ] - [ -0.0008879400000000, 0.0000862100000000, -0.0004287800000000 ] - [ -0.0008879400000000, -0.0000862100000000, -0.0004287800000000 ] - [ -0.0006110300000000, -0.0001305100000000, 0.0000740100000000 ] - [ 0.0013681800000000, 0.0000000000000000, 0.0010539900000000 ] - [ 0.0011037500000000, -0.0002283100000000, 0.0008904200000000 ] - [ 0.0010285200000000, 0.0000000000000000, 0.0005835800000000 ] - [ 0.0011037500000000, 0.0002283100000000, 0.0008904200000000 ] - [ 0.0019271700000000, 0.0000000000000000, -0.0065781200000000 ] - [ 0.0021525500000000, 0.0002308700000000, -0.0068326300000000 ] - [ 0.0022865800000000, 0.0000000000000000, -0.0070650600000000 ] - [ 0.0021525500000000, -0.0002308700000000, -0.0068326300000000 ] - [ -0.0025616900000000, 0.0001094900000000, 0.0075400700000000 ] - [ -0.0024740400000000, -0.0000204700000000, 0.0074055400000000 ] - [ -0.0024740400000000, 0.0000204700000000, 0.0074055400000000 ] - [ -0.0025616900000000, -0.0001094900000000, 0.0075400700000000 ] - [ -0.0044524900000000, 0.0000000000000000, 0.0018963800000000 ] - [ 0.0024582700000000, 0.0003014200000000, 0.0058331900000000 ] - [ 0.0023007600000000, 0.0000000000000000, 0.0069416600000000 ] - [ 0.0024582700000000, -0.0003014200000000, 0.0058331900000000 ] - [ 0.0015651800000000, 0.0093661800000000, -0.0184346000000000 ] - [ -0.0022337600000000, -0.0004941800000000, -0.0077026200000000 ] - [ -0.0022337600000000, 0.0004941800000000, -0.0077026200000000 ] - [ 0.0015651800000000, -0.0093661800000000, -0.0184346000000000 ] - [ 0.0005675200000000, 0.0010102900000000, -0.0069188400000000 ] - [ 0.0006346200000000, 0.0002299700000000, -0.0065956100000000 ] - [ 0.0006346200000000, -0.0002299700000000, -0.0065956100000000 ] - [ 0.0005675200000000, -0.0010102900000000, -0.0069188400000000 ] - [ -0.0000380100000000, 0.0000000000000000, 0.0051997800000000 ] - [ -0.0001121900000000, -0.0004998700000000, 0.0058785300000000 ] - [ -0.0005841900000000, 0.0000000000000000, 0.0064338900000000 ] - [ -0.0001121900000000, 0.0004998700000000, 0.0058785300000000 ] - [ 0.0008834600000000, 0.0001048000000000, 0.0082713400000000 ] - [ 0.0009053600000000, 0.0003589800000000, 0.0068055900000000 ] - [ 0.0009053600000000, -0.0003589800000000, 0.0068055900000000 ] - [ 0.0008834600000000, -0.0001048000000000, 0.0082713400000000 ] - [ -0.0011336500000000, 0.0000000000000000, -0.0045486200000000 ] - [ -0.0010670100000000, -0.0000160500000000, -0.0053235300000000 ] - [ -0.0007772100000000, 0.0000000000000000, -0.0063880500000000 ] - [ -0.0010670100000000, 0.0000160500000000, -0.0053235300000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015299600000000, 0.0000000000000000, 0.0021956900000000 ] - [ 0.0016331200000000, 0.0000774900000000, 0.0020083000000000 ] - [ 0.0016112600000000, 0.0000000000000000, 0.0018467700000000 ] - [ 0.0016331200000000, -0.0000774900000000, 0.0020083000000000 ] - [ 0.0001816500000000, 0.0012901600000000, -0.0040560200000000 ] - [ -0.0017285400000000, 0.0001307900000000, -0.0018214500000000 ] - [ -0.0017285400000000, -0.0001307900000000, -0.0018214500000000 ] - [ 0.0001816500000000, -0.0012901600000000, -0.0040560200000000 ] - [ 0.0017196100000000, 0.0000000000000000, -0.0018559200000000 ] - [ 0.0018158600000000, -0.0002678300000000, -0.0020136500000000 ] - [ 0.0017176400000000, 0.0000000000000000, -0.0017908000000000 ] - [ 0.0018158600000000, 0.0002678300000000, -0.0020136500000000 ] - [ 0.0006474600000000, -0.0022601600000000, 0.0028534900000000 ] - [ -0.0016873800000000, -0.0002008300000000, 0.0018085100000000 ] - [ -0.0016873800000000, 0.0002008300000000, 0.0018085100000000 ] - [ 0.0006474600000000, 0.0022601600000000, 0.0028534900000000 ] - [ 0.0030689900000000, 0.0000000000000000, 0.0049973200000000 ] - [ 0.0030672000000000, -0.0000601600000000, 0.0050744700000000 ] - [ 0.0033227300000000, 0.0000000000000000, 0.0048890500000000 ] - [ 0.0030672000000000, 0.0000601600000000, 0.0050744700000000 ] - [ -0.0033467900000000, 0.0000882400000000, -0.0052038500000000 ] - [ -0.0032980200000000, 0.0001129100000000, -0.0050327000000000 ] - [ -0.0032980200000000, -0.0001129100000000, -0.0050327000000000 ] - [ -0.0033467900000000, -0.0000882400000000, -0.0052038500000000 ] - [ 0.0079649800000000, 0.0000000000000000, -0.0066546800000000 ] - [ 0.0036942100000000, -0.0002252600000000, -0.0048106100000000 ] - [ 0.0035027700000000, 0.0000000000000000, -0.0048249300000000 ] - [ 0.0036942100000000, 0.0002252600000000, -0.0048106100000000 ] - [ -0.0027021600000000, -0.0014744900000000, 0.0032420800000000 ] - [ -0.0034374100000000, -0.0001552800000000, 0.0047958400000000 ] - [ -0.0034374100000000, 0.0001552800000000, 0.0047958400000000 ] - [ -0.0027021600000000, 0.0014744900000000, 0.0032420800000000 ] - [ -0.0638124500000000, 0.0000000000000000, -0.0080140700000000 ] - [ -0.0075566700000000, 0.0001183500000000, -0.0044844500000000 ] - [ -0.0066537200000000, 0.0000000000000000, -0.0041740200000000 ] - [ -0.0075566700000000, -0.0001183500000000, -0.0044844500000000 ] - [ 0.0071343800000000, -0.0001703600000000, 0.0041260700000000 ] - [ 0.0067076000000000, 0.0000946400000000, 0.0042615000000000 ] - [ 0.0067076000000000, -0.0000946400000000, 0.0042615000000000 ] - [ 0.0071343800000000, 0.0001703600000000, 0.0041260700000000 ] - [ -0.0059467600000000, 0.0000000000000000, 0.0041727800000000 ] - [ -0.0057033400000000, -0.0000684000000000, 0.0041752800000000 ] - [ -0.0064033800000000, 0.0000000000000000, 0.0040942500000000 ] - [ -0.0057033400000000, 0.0000684000000000, 0.0041752800000000 ] - [ 0.0063297900000000, 0.0000012400000000, -0.0041845300000000 ] - [ 0.0064376600000000, -0.0000443900000000, -0.0041933800000000 ] - [ 0.0064376600000000, 0.0000443900000000, -0.0041933800000000 ] - [ 0.0063297900000000, -0.0000012400000000, -0.0041845300000000 ] - [ -0.0012696900000000, 0.0004516000000000, 0.0024718000000000 ] - [ -0.0013967300000000, 0.0000955600000000, 0.0013452000000000 ] - [ -0.0013967300000000, -0.0000955600000000, 0.0013452000000000 ] - [ -0.0012696900000000, -0.0004516000000000, 0.0024718000000000 ] - [ 0.0060251900000000, 0.0000000000000000, 0.0011221400000000 ] - [ 0.0030581400000000, 0.0019199400000000, -0.0010672400000000 ] - [ 0.0012394300000000, 0.0000000000000000, -0.0012592600000000 ] - [ 0.0030581400000000, -0.0019199400000000, -0.0010672400000000 ] - [ -0.0011021800000000, -0.0001133600000000, -0.0010254500000000 ] - [ -0.0012143800000000, -0.0000908800000000, -0.0012984600000000 ] - [ -0.0012143800000000, 0.0000908800000000, -0.0012984600000000 ] - [ -0.0011021800000000, 0.0001133600000000, -0.0010254500000000 ] - [ 0.0015835500000000, 0.0000000000000000, 0.0016953600000000 ] - [ 0.0013548100000000, -0.0002607500000000, 0.0013813900000000 ] - [ 0.0012640200000000, 0.0000000000000000, 0.0012941000000000 ] - [ 0.0013548100000000, 0.0002607500000000, 0.0013813900000000 ] - [ 0.0009798900000000, -0.0004478400000000, 0.0011393400000000 ] - [ -0.0006977300000000, 0.0000562200000000, 0.0004521600000000 ] - [ -0.0006977300000000, -0.0000562200000000, 0.0004521600000000 ] - [ 0.0009798900000000, 0.0004478400000000, 0.0011393400000000 ] - [ 0.0005742900000000, 0.0000000000000000, -0.0004412700000000 ] - [ 0.0006278000000000, 0.0000077300000000, -0.0004473500000000 ] - [ 0.0007545100000000, 0.0000000000000000, -0.0004591000000000 ] - [ 0.0006278000000000, -0.0000077300000000, -0.0004473500000000 ] - [ -0.0024914400000000, -0.0000944700000000, -0.0003463600000000 ] - [ -0.0012458800000000, -0.0000945100000000, -0.0003042500000000 ] - [ -0.0012458800000000, 0.0000945100000000, -0.0003042500000000 ] - [ -0.0024914400000000, 0.0000944700000000, -0.0003463600000000 ] - [ 0.0015623700000000, 0.0000000000000000, 0.0006711600000000 ] - [ 0.0013807000000000, 0.0000640500000000, 0.0006077000000000 ] - [ 0.0009987300000000, 0.0000000000000000, 0.0005237700000000 ] - [ 0.0013807000000000, -0.0000640500000000, 0.0006077000000000 ] - [ 0.0172424300000000, 0.0000000000000000, -0.0109725600000000 ] - [ 0.0027380500000000, 0.0011065600000000, -0.0069631500000000 ] - [ 0.0023720200000000, 0.0000000000000000, -0.0071565400000000 ] - [ 0.0027380500000000, -0.0011065600000000, -0.0069631500000000 ] - [ -0.0029283600000000, 0.0007167700000000, 0.0079202700000000 ] - [ -0.0024635500000000, 0.0001724000000000, 0.0071738500000000 ] - [ -0.0024635500000000, -0.0001724000000000, 0.0071738500000000 ] - [ -0.0029283600000000, -0.0007167700000000, 0.0079202700000000 ] - [ 0.0018538700000000, 0.0000000000000000, 0.0080925700000000 ] - [ 0.0020066200000000, -0.0008964600000000, 0.0079266600000000 ] - [ 0.0022247400000000, 0.0000000000000000, 0.0072334900000000 ] - [ 0.0020066200000000, 0.0008964600000000, 0.0079266600000000 ] - [ -0.0019942900000000, -0.0001157500000000, -0.0072776100000000 ] - [ -0.0021675700000000, -0.0000176600000000, -0.0072188900000000 ] - [ -0.0021675700000000, 0.0000176600000000, -0.0072188900000000 ] - [ -0.0019942900000000, 0.0001157500000000, -0.0072776100000000 ] - [ -0.0001712600000000, 0.0002601200000000, -0.0076733700000000 ] - [ 0.0005371500000000, 0.0000816600000000, -0.0065303800000000 ] - [ 0.0005371500000000, -0.0000816600000000, -0.0065303800000000 ] - [ -0.0001712600000000, -0.0002601200000000, -0.0076733700000000 ] - [ -0.0006235800000000, 0.0000000000000000, 0.0062184600000000 ] - [ -0.0006053500000000, 0.0000672300000000, 0.0065658300000000 ] - [ -0.0006651200000000, 0.0000000000000000, 0.0065230400000000 ] - [ -0.0006053500000000, -0.0000672300000000, 0.0065658300000000 ] - [ 0.0105566400000000, 0.0077365600000000, 0.0106897500000000 ] - [ 0.0012705300000000, -0.0004261400000000, 0.0066634400000000 ] - [ 0.0012705300000000, 0.0004261400000000, 0.0066634400000000 ] - [ 0.0105566400000000, -0.0077365600000000, 0.0106897500000000 ] - [ -0.0010882300000000, 0.0000000000000000, -0.0081240500000000 ] - [ -0.0010399300000000, -0.0002876300000000, -0.0073235900000000 ] - [ -0.0007610600000000, 0.0000000000000000, -0.0066551200000000 ] - [ -0.0010399300000000, 0.0002876300000000, -0.0073235900000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018044500000000, 0.0000000000000000, 0.0013500400000000 ] - [ 0.0017005300000000, -0.0000761200000000, 0.0015293100000000 ] - [ 0.0017222500000000, 0.0000000000000000, 0.0016903400000000 ] - [ 0.0017005300000000, 0.0000761200000000, 0.0015293100000000 ] - [ -0.0035087000000000, -0.0012829500000000, 0.0005099300000000 ] - [ -0.0016103700000000, -0.0001313200000000, -0.0017139400000000 ] - [ -0.0016103700000000, 0.0001313200000000, -0.0017139400000000 ] - [ -0.0035087000000000, 0.0012829500000000, 0.0005099300000000 ] - [ 0.0016144000000000, 0.0000000000000000, -0.0016835500000000 ] - [ 0.0015186300000000, 0.0002716100000000, -0.0015214000000000 ] - [ 0.0016157900000000, 0.0000000000000000, -0.0017466800000000 ] - [ 0.0015186300000000, -0.0002716100000000, -0.0015214000000000 ] - [ -0.0040074600000000, 0.0022828500000000, 0.0006725300000000 ] - [ -0.0016439000000000, 0.0002037600000000, 0.0017288000000000 ] - [ -0.0016439000000000, -0.0002037600000000, 0.0017288000000000 ] - [ -0.0040074600000000, -0.0022828500000000, 0.0006725300000000 ] - [ 0.0036757100000000, 0.0000000000000000, 0.0047961400000000 ] - [ 0.0036802100000000, 0.0000599500000000, 0.0047148000000000 ] - [ 0.0034218000000000, 0.0000000000000000, 0.0049002200000000 ] - [ 0.0036802100000000, -0.0000599500000000, 0.0047148000000000 ] - [ -0.0034061500000000, -0.0000880600000000, -0.0045788200000000 ] - [ -0.0034524500000000, -0.0001151800000000, -0.0047563100000000 ] - [ -0.0034524500000000, 0.0001151800000000, -0.0047563100000000 ] - [ -0.0034061500000000, 0.0000880600000000, -0.0045788200000000 ] - [ -0.0012384700000000, 0.0000000000000000, -0.0031210000000000 ] - [ 0.0030572200000000, 0.0002252300000000, -0.0049739500000000 ] - [ 0.0032501400000000, 0.0000000000000000, -0.0049609900000000 ] - [ 0.0030572200000000, -0.0002252300000000, -0.0049739500000000 ] - [ -0.0040512400000000, 0.0014820300000000, 0.0065541900000000 ] - [ -0.0033092700000000, 0.0001581300000000, 0.0049908100000000 ] - [ -0.0033092700000000, -0.0001581300000000, 0.0049908100000000 ] - [ -0.0040512400000000, -0.0014820300000000, 0.0065541900000000 ] - [ 0.0511895100000000, 0.0000000000000000, -0.0009923200000000 ] - [ -0.0054978800000000, -0.0001282800000000, -0.0038491700000000 ] - [ -0.0064024800000000, 0.0000000000000000, -0.0041565700000000 ] - [ -0.0054978800000000, 0.0001282800000000, -0.0038491700000000 ] - [ 0.0059186200000000, 0.0001749200000000, 0.0042015500000000 ] - [ 0.0063457100000000, -0.0000955100000000, 0.0040704000000000 ] - [ 0.0063457100000000, 0.0000955100000000, 0.0040704000000000 ] - [ 0.0059186200000000, -0.0001749200000000, 0.0042015500000000 ] - [ -0.0071094300000000, 0.0000000000000000, 0.0041599900000000 ] - [ -0.0073518000000000, 0.0000674700000000, 0.0041522500000000 ] - [ -0.0066535300000000, 0.0000000000000000, 0.0042369400000000 ] - [ -0.0073518000000000, -0.0000674700000000, 0.0041522500000000 ] - [ 0.0067279300000000, 0.0000019600000000, -0.0041416500000000 ] - [ 0.0066191900000000, 0.0000425800000000, -0.0041310300000000 ] - [ 0.0066191900000000, -0.0000425800000000, -0.0041310300000000 ] - [ 0.0067279300000000, -0.0000019600000000, -0.0041416500000000 ] - [ -0.0013002300000000, -0.0004488800000000, 0.0000545300000000 ] - [ -0.0011729700000000, -0.0000933200000000, 0.0011851300000000 ] - [ -0.0011729700000000, 0.0000933200000000, 0.0011851300000000 ] - [ -0.0013002300000000, 0.0004488800000000, 0.0000545300000000 ] - [ -0.0033949000000000, 0.0000000000000000, -0.0036154400000000 ] - [ -0.0004872700000000, -0.0019289300000000, -0.0014635100000000 ] - [ 0.0013237800000000, 0.0000000000000000, -0.0012695600000000 ] - [ -0.0004872700000000, 0.0019289300000000, -0.0014635100000000 ] - [ -0.0014662200000000, 0.0001209300000000, -0.0014998300000000 ] - [ -0.0013555500000000, 0.0000869300000000, -0.0012318700000000 ] - [ -0.0013555500000000, -0.0000869300000000, -0.0012318700000000 ] - [ -0.0014662200000000, -0.0001209300000000, -0.0014998300000000 ] - [ 0.0009922100000000, 0.0000000000000000, 0.0008388400000000 ] - [ 0.0012219200000000, 0.0002600200000000, 0.0011510800000000 ] - [ 0.0013122700000000, 0.0000000000000000, 0.0012381300000000 ] - [ 0.0012219200000000, -0.0002600200000000, 0.0011510800000000 ] - [ -0.0027597800000000, 0.0004454100000000, -0.0001788800000000 ] - [ -0.0010697400000000, -0.0000513900000000, 0.0004921800000000 ] - [ -0.0010697400000000, 0.0000513900000000, 0.0004921800000000 ] - [ -0.0027597800000000, -0.0004454100000000, -0.0001788800000000 ] - [ 0.0011974200000000, 0.0000000000000000, -0.0005228100000000 ] - [ 0.0011450800000000, -0.0000187900000000, -0.0005141400000000 ] - [ 0.0010242200000000, 0.0000000000000000, -0.0004977900000000 ] - [ 0.0011450800000000, 0.0000187900000000, -0.0005141400000000 ] - [ 0.0007235500000000, 0.0000927900000000, -0.0005970400000000 ] - [ -0.0005221700000000, 0.0000988600000000, -0.0006574300000000 ] - [ -0.0005221700000000, -0.0000988600000000, -0.0006574300000000 ] - [ 0.0007235500000000, -0.0000927900000000, -0.0005970400000000 ] - [ 0.0002221300000000, 0.0000000000000000, 0.0002908800000000 ] - [ 0.0003877500000000, -0.0000676100000000, 0.0003576000000000 ] - [ 0.0007596800000000, 0.0000000000000000, 0.0004444900000000 ] - [ 0.0003877500000000, 0.0000676100000000, 0.0003576000000000 ] - [ -0.0134916600000000, 0.0000000000000000, -0.0030466400000000 ] - [ 0.0018621300000000, -0.0011093900000000, -0.0073910900000000 ] - [ 0.0022324100000000, 0.0000000000000000, -0.0072030000000000 ] - [ 0.0018621300000000, 0.0011093900000000, -0.0073910900000000 ] - [ -0.0016701300000000, -0.0007226500000000, 0.0064342800000000 ] - [ -0.0021356000000000, -0.0001739200000000, 0.0071839700000000 ] - [ -0.0021356000000000, 0.0001739200000000, 0.0071839700000000 ] - [ -0.0016701300000000, 0.0007226500000000, 0.0064342800000000 ] - [ 0.0027517500000000, 0.0000000000000000, 0.0062595600000000 ] - [ 0.0026055700000000, 0.0008996300000000, 0.0064300100000000 ] - [ 0.0023835700000000, 0.0000000000000000, 0.0071277100000000 ] - [ 0.0026055700000000, -0.0008996300000000, 0.0064300100000000 ] - [ -0.0026112200000000, 0.0001174400000000, -0.0070890300000000 ] - [ -0.0024385400000000, 0.0000197600000000, -0.0071462700000000 ] - [ -0.0024385400000000, -0.0000197600000000, -0.0071462700000000 ] - [ -0.0026112200000000, -0.0001174400000000, -0.0070890300000000 ] - [ 0.0016175500000000, -0.0002589000000000, -0.0054176900000000 ] - [ 0.0008956000000000, -0.0000858700000000, -0.0065682300000000 ] - [ 0.0008956000000000, 0.0000858700000000, -0.0065682300000000 ] - [ 0.0016175500000000, 0.0002589000000000, -0.0054176900000000 ] - [ -0.0008129300000000, 0.0000000000000000, 0.0068798800000000 ] - [ -0.0008357400000000, -0.0000678800000000, 0.0065300200000000 ] - [ -0.0007830700000000, 0.0000000000000000, 0.0065810100000000 ] - [ -0.0008357400000000, 0.0000678800000000, 0.0065300200000000 ] - [ -0.0089080600000000, -0.0073842400000000, 0.0025517100000000 ] - [ 0.0001744700000000, 0.0004309600000000, 0.0064331400000000 ] - [ 0.0001744700000000, -0.0004309600000000, 0.0064331400000000 ] - [ -0.0089080600000000, 0.0073842400000000, 0.0025517100000000 ] - [ -0.0003553800000000, 0.0000000000000000, -0.0049953400000000 ] - [ -0.0004098100000000, 0.0002870700000000, -0.0057759400000000 ] - [ -0.0006905100000000, 0.0000000000000000, -0.0064444500000000 ] - [ -0.0004098100000000, -0.0002870700000000, -0.0057759400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016667700000000, -0.0003196500000000, 0.0017687100000000 ] - [ 0.0016652500000000, 0.0002394100000000, 0.0020566200000000 ] - [ 0.0016666000000000, 0.0003855600000000, 0.0017689900000000 ] - [ 0.0016682400000000, 0.0002414900000000, 0.0014770300000000 ] - [ 0.0002618700000000, 0.0001937300000000, -0.0034499600000000 ] - [ -0.0015668300000000, 0.0002354000000000, -0.0019984800000000 ] - [ -0.0017632300000000, 0.0002323200000000, -0.0015364300000000 ] - [ -0.0035902300000000, 0.0001978300000000, -0.0000848700000000 ] - [ 0.0016656600000000, -0.0003588700000000, -0.0017689400000000 ] - [ 0.0015130500000000, 0.0002023800000000, -0.0015681000000000 ] - [ 0.0016664200000000, 0.0003218800000000, -0.0017675700000000 ] - [ 0.0018188100000000, 0.0002055800000000, -0.0019713700000000 ] - [ -0.0033554400000000, 0.0001328500000000, 0.0013102300000000 ] - [ -0.0017398800000000, 0.0002482200000000, 0.0017463400000000 ] - [ -0.0015947800000000, 0.0002479200000000, 0.0017902800000000 ] - [ 0.0000188900000000, 0.0001406900000000, 0.0022223100000000 ] - [ 0.0033720000000000, -0.0005899500000000, 0.0048893600000000 ] - [ 0.0036826100000000, 0.0004630200000000, 0.0044203100000000 ] - [ 0.0033722800000000, 0.0004941800000000, 0.0048886900000000 ] - [ 0.0030615900000000, 0.0004625800000000, 0.0053568000000000 ] - [ -0.0033617800000000, -0.0003796700000000, -0.0050371600000000 ] - [ -0.0032571800000000, 0.0003053000000000, -0.0050443000000000 ] - [ -0.0034860800000000, 0.0003037400000000, -0.0047334800000000 ] - [ -0.0033822200000000, -0.0003754900000000, -0.0047409700000000 ] - [ 0.0033803900000000, 0.0005131900000000, -0.0048990400000000 ] - [ 0.0033682100000000, 0.0002205700000000, -0.0046591400000000 ] - [ 0.0033719500000000, 0.0004175900000000, -0.0048876300000000 ] - [ 0.0033762100000000, 0.0002237100000000, -0.0051134600000000 ] - [ -0.0045635800000000, 0.0003105400000000, 0.0062353100000000 ] - [ -0.0034464800000000, 0.0002789000000000, 0.0049827200000000 ] - [ -0.0032962300000000, 0.0002786400000000, 0.0047933000000000 ] - [ -0.0021867700000000, 0.0003168100000000, 0.0035463200000000 ] - [ -0.0069304200000000, -0.0436446700000000, -0.0041503800000000 ] - [ -0.0066478100000000, 0.0041595300000000, -0.0040853200000000 ] - [ -0.0065274700000000, 0.0016374300000000, -0.0041628500000000 ] - [ -0.0064031200000000, 0.0041142500000000, -0.0042402900000000 ] - [ 0.0063510000000000, -0.0003009700000000, 0.0043173200000000 ] - [ 0.0066242700000000, 0.0002822600000000, 0.0043139000000000 ] - [ 0.0064336200000000, 0.0002858700000000, 0.0040151500000000 ] - [ 0.0067066500000000, -0.0002973100000000, 0.0040064600000000 ] - [ -0.0065269600000000, -0.0004913600000000, 0.0041632300000000 ] - [ -0.0064552400000000, 0.0002701200000000, 0.0039125600000000 ] - [ -0.0065275300000000, 0.0004478600000000, 0.0041629200000000 ] - [ -0.0065930200000000, 0.0002694600000000, 0.0044134400000000 ] - [ 0.0065255100000000, -0.0002463300000000, -0.0041254000000000 ] - [ 0.0064862900000000, 0.0001694000000000, -0.0041597800000000 ] - [ 0.0065696700000000, 0.0001688600000000, -0.0041673100000000 ] - [ 0.0065306600000000, -0.0002425000000000, -0.0042013900000000 ] - [ -0.0008111200000000, -0.0002180100000000, 0.0024831300000000 ] - [ -0.0012898100000000, 0.0002730600000000, 0.0014803400000000 ] - [ -0.0012756900000000, 0.0002748700000000, 0.0010441000000000 ] - [ -0.0017522800000000, -0.0002157400000000, 0.0000428700000000 ] - [ 0.0012887900000000, -0.0020955300000000, -0.0012580800000000 ] - [ 0.0028336900000000, 0.0028968100000000, -0.0008924100000000 ] - [ 0.0012832200000000, 0.0014216200000000, -0.0012626400000000 ] - [ -0.0002664700000000, 0.0028902500000000, -0.0016297100000000 ] - [ -0.0012710200000000, -0.0001901300000000, -0.0013864200000000 ] - [ -0.0012966100000000, 0.0002110600000000, -0.0012550200000000 ] - [ -0.0012676300000000, 0.0002126600000000, -0.0012676000000000 ] - [ -0.0012923300000000, -0.0001884500000000, -0.0011340500000000 ] - [ 0.0012841900000000, -0.0005504000000000, 0.0012634200000000 ] - [ 0.0008702500000000, 0.0002788500000000, 0.0010614200000000 ] - [ 0.0012812600000000, 0.0004431900000000, 0.0012626000000000 ] - [ 0.0016934300000000, 0.0002800900000000, 0.0014664800000000 ] - [ -0.0015516900000000, 0.0046727000000000, -0.0038285300000000 ] - [ -0.0007553100000000, -0.0006811100000000, 0.0009968000000000 ] - [ -0.0010029200000000, -0.0006844400000000, -0.0000153100000000 ] - [ -0.0002450300000000, 0.0045808400000000, 0.0046514800000000 ] - [ 0.0008856900000000, 0.0002153400000000, -0.0004950800000000 ] - [ 0.0008512600000000, -0.0000527800000000, -0.0005460100000000 ] - [ 0.0008827400000000, -0.0003367200000000, -0.0004972800000000 ] - [ 0.0009087400000000, -0.0000527200000000, -0.0004330200000000 ] - [ -0.0011853800000000, 0.0005494900000000, -0.0007091000000000 ] - [ -0.0010545800000000, -0.0003772400000000, -0.0003686000000000 ] - [ -0.0007205200000000, -0.0003848400000000, -0.0006177800000000 ] - [ -0.0006018600000000, 0.0005466200000000, -0.0002687500000000 ] - [ 0.0008969600000000, 0.0007018700000000, 0.0005006200000000 ] - [ 0.0008919000000000, -0.0002908200000000, 0.0001771000000000 ] - [ 0.0008793400000000, -0.0003485600000000, 0.0004962900000000 ] - [ 0.0008583600000000, -0.0002865700000000, 0.0008125700000000 ] - [ 0.0023542000000000, 0.0011002800000000, -0.0071870900000000 ] - [ 0.0030726700000000, -0.0002332500000000, -0.0074874200000000 ] - [ 0.0023197400000000, -0.0005996200000000, -0.0071749100000000 ] - [ 0.0015691300000000, -0.0002454900000000, -0.0068615300000000 ] - [ -0.0015515100000000, 0.0002053900000000, 0.0066256500000000 ] - [ -0.0023105900000000, -0.0005010600000000, 0.0070915200000000 ] - [ -0.0023261700000000, -0.0005015300000000, 0.0072557500000000 ] - [ -0.0030848000000000, 0.0001937500000000, 0.0077291600000000 ] - [ 0.0023235700000000, 0.0019077100000000, 0.0071755400000000 ] - [ 0.0020982000000000, -0.0005552800000000, 0.0079229400000000 ] - [ 0.0023175300000000, -0.0006607000000000, 0.0071785500000000 ] - [ 0.0025411600000000, -0.0005563000000000, 0.0064332300000000 ] - [ -0.0023290200000000, 0.0004289500000000, -0.0071515900000000 ] - [ -0.0022900900000000, -0.0006335300000000, -0.0070556300000000 ] - [ -0.0023501000000000, -0.0006317800000000, -0.0072967900000000 ] - [ -0.0023051900000000, 0.0004332500000000, -0.0072078700000000 ] - [ 0.0009328600000000, 0.0004935100000000, -0.0058290900000000 ] - [ 0.0007544800000000, -0.0005375400000000, -0.0065022700000000 ] - [ 0.0006685600000000, -0.0005351400000000, -0.0066095700000000 ] - [ 0.0004844800000000, 0.0004885500000000, -0.0072907700000000 ] - [ -0.0007114700000000, 0.0003363900000000, 0.0065560200000000 ] - [ -0.0007054300000000, 0.0000110500000000, 0.0066321400000000 ] - [ -0.0007121000000000, -0.0003798500000000, 0.0065551300000000 ] - [ -0.0007195000000000, 0.0000083200000000, 0.0064775100000000 ] - [ 0.0083106600000000, 0.0102694600000000, 0.0095050700000000 ] - [ 0.0002975900000000, -0.0025020600000000, 0.0063349900000000 ] - [ 0.0011251800000000, -0.0024925800000000, 0.0067785400000000 ] - [ -0.0064941900000000, 0.0099666800000000, 0.0037598600000000 ] - [ -0.0007119500000000, 0.0013872900000000, -0.0065601300000000 ] - [ -0.0009543800000000, -0.0004653100000000, -0.0074360900000000 ] - [ -0.0007112900000000, -0.0006000000000000, -0.0065571500000000 ] - [ -0.0004740300000000, -0.0004671000000000, -0.0056822200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014789000000000, 0.0000000000000000, 0.0024262400000000 ] - [ 0.0015258700000000, 0.0000199500000000, 0.0024515000000000 ] - [ 0.0015933800000000, 0.0000000000000000, 0.0019943800000000 ] - [ 0.0015258700000000, -0.0000199500000000, 0.0024515000000000 ] - [ -0.0029933700000000, -0.0008923600000000, -0.0015435700000000 ] - [ -0.0016256400000000, -0.0000700200000000, -0.0019720900000000 ] - [ -0.0016256400000000, 0.0000700200000000, -0.0019720900000000 ] - [ -0.0029933700000000, 0.0008923600000000, -0.0015435700000000 ] - [ 0.0017967600000000, 0.0000000000000000, -0.0013529100000000 ] - [ 0.0016547300000000, 0.0002326800000000, -0.0013339000000000 ] - [ 0.0017333300000000, 0.0000000000000000, -0.0016052700000000 ] - [ 0.0016547300000000, -0.0002326800000000, -0.0013339000000000 ] - [ -0.0008984900000000, -0.0003822800000000, 0.0010849700000000 ] - [ -0.0017260000000000, 0.0000208800000000, 0.0015083600000000 ] - [ -0.0017260000000000, -0.0000208800000000, 0.0015083600000000 ] - [ -0.0008984900000000, 0.0003822800000000, 0.0010849700000000 ] - [ 0.0029352200000000, 0.0000000000000000, 0.0058478100000000 ] - [ 0.0029196700000000, -0.0005122400000000, 0.0055458400000000 ] - [ 0.0033623600000000, 0.0000000000000000, 0.0050079100000000 ] - [ 0.0029196700000000, 0.0005122400000000, 0.0055458400000000 ] - [ -0.0034450800000000, -0.0000844300000000, -0.0047507800000000 ] - [ -0.0034513300000000, -0.0001311500000000, -0.0047692100000000 ] - [ -0.0034513300000000, 0.0001311500000000, -0.0047692100000000 ] - [ -0.0034450800000000, 0.0000844300000000, -0.0047507800000000 ] - [ 0.0031835600000000, 0.0000000000000000, -0.0034490600000000 ] - [ 0.0033399900000000, 0.0001309100000000, -0.0050794600000000 ] - [ 0.0034002000000000, 0.0000000000000000, -0.0049208500000000 ] - [ 0.0033399900000000, -0.0001309100000000, -0.0050794600000000 ] - [ -0.0048251500000000, 0.0014072700000000, 0.0057410100000000 ] - [ -0.0033807900000000, 0.0000884100000000, 0.0047958300000000 ] - [ -0.0033807900000000, -0.0000884100000000, 0.0047958300000000 ] - [ -0.0048251500000000, -0.0014072700000000, 0.0057410100000000 ] - [ -0.0099661000000000, 0.0000000000000000, -0.0295549500000000 ] - [ -0.0068340000000000, -0.0000820900000000, -0.0049332700000000 ] - [ -0.0065264600000000, 0.0000000000000000, -0.0042239800000000 ] - [ -0.0068340000000000, 0.0000820900000000, -0.0049332700000000 ] - [ 0.0064838800000000, 0.0001546900000000, 0.0043943000000000 ] - [ 0.0066167300000000, 0.0001493000000000, 0.0043445700000000 ] - [ 0.0066167300000000, -0.0001493000000000, 0.0043445700000000 ] - [ 0.0064838800000000, -0.0001546900000000, 0.0043943000000000 ] - [ -0.0065266100000000, 0.0000000000000000, 0.0040881700000000 ] - [ -0.0065313000000000, -0.0002486100000000, 0.0042445800000000 ] - [ -0.0064508000000000, 0.0000000000000000, 0.0040944200000000 ] - [ -0.0065313000000000, 0.0002486100000000, 0.0042445800000000 ] - [ 0.0065410400000000, -0.0000407100000000, -0.0039252900000000 ] - [ 0.0065545600000000, -0.0000013400000000, -0.0040662800000000 ] - [ 0.0065545600000000, 0.0000013400000000, -0.0040662800000000 ] - [ 0.0065410400000000, 0.0000407100000000, -0.0039252900000000 ] - [ -0.0005908200000000, 0.0004614100000000, 0.0019733900000000 ] - [ -0.0013449700000000, 0.0001047900000000, 0.0012448500000000 ] - [ -0.0013449700000000, -0.0001047900000000, 0.0012448500000000 ] - [ -0.0005908200000000, -0.0004614100000000, 0.0019733900000000 ] - [ 0.0028546500000000, 0.0000000000000000, -0.0020048800000000 ] - [ 0.0020736500000000, 0.0010894900000000, -0.0007229200000000 ] - [ 0.0012399200000000, 0.0000000000000000, -0.0013423800000000 ] - [ 0.0020736500000000, -0.0010894900000000, -0.0007229200000000 ] - [ -0.0011906400000000, -0.0001040200000000, -0.0010544300000000 ] - [ -0.0012230200000000, -0.0000477800000000, -0.0011332800000000 ] - [ -0.0012230200000000, 0.0000477800000000, -0.0011332800000000 ] - [ -0.0011906400000000, 0.0001040200000000, -0.0010544300000000 ] - [ 0.0019381300000000, 0.0000000000000000, 0.0018458600000000 ] - [ 0.0018913600000000, -0.0004096000000000, 0.0015912900000000 ] - [ 0.0012698600000000, 0.0000000000000000, 0.0013096700000000 ] - [ 0.0018913600000000, 0.0004096000000000, 0.0015912900000000 ] - [ -0.0001366200000000, -0.0038512600000000, 0.0062495200000000 ] - [ -0.0009013300000000, 0.0002002300000000, 0.0006114800000000 ] - [ -0.0009013300000000, -0.0002002300000000, 0.0006114800000000 ] - [ -0.0001366200000000, 0.0038512600000000, 0.0062495200000000 ] - [ 0.0008995900000000, 0.0000000000000000, -0.0008046400000000 ] - [ 0.0008956500000000, 0.0000097200000000, -0.0007765200000000 ] - [ 0.0009257700000000, 0.0000000000000000, -0.0006551200000000 ] - [ 0.0008956500000000, -0.0000097200000000, -0.0007765200000000 ] - [ -0.0010840300000000, -0.0001234900000000, 0.0000587200000000 ] - [ -0.0009923600000000, -0.0000341200000000, -0.0002081900000000 ] - [ -0.0009923600000000, 0.0000341200000000, -0.0002081900000000 ] - [ -0.0010840300000000, 0.0001234900000000, 0.0000587200000000 ] - [ 0.0010072000000000, 0.0000000000000000, -0.0003291800000000 ] - [ 0.0008533500000000, -0.0002887600000000, 0.0001641700000000 ] - [ 0.0009006400000000, 0.0000000000000000, 0.0004122900000000 ] - [ 0.0008533500000000, 0.0002887600000000, 0.0001641700000000 ] - [ -0.0038868600000000, 0.0000000000000000, -0.0040179800000000 ] - [ 0.0024150400000000, -0.0002243800000000, -0.0062652500000000 ] - [ 0.0023121500000000, 0.0000000000000000, -0.0070084500000000 ] - [ 0.0024150400000000, 0.0002243800000000, -0.0062652500000000 ] - [ -0.0017764700000000, -0.0004938200000000, 0.0065161100000000 ] - [ -0.0023724400000000, -0.0001352100000000, 0.0071743300000000 ] - [ -0.0023724400000000, 0.0001352100000000, 0.0071743300000000 ] - [ -0.0017764700000000, 0.0004938200000000, 0.0065161100000000 ] - [ 0.0026683900000000, 0.0000000000000000, 0.0069218700000000 ] - [ 0.0023843700000000, 0.0004767700000000, 0.0069209800000000 ] - [ 0.0022231400000000, 0.0000000000000000, 0.0072333600000000 ] - [ 0.0023843700000000, -0.0004767700000000, 0.0069209800000000 ] - [ -0.0021039900000000, 0.0003295500000000, -0.0080194900000000 ] - [ -0.0022387000000000, 0.0001638900000000, -0.0075693200000000 ] - [ -0.0022387000000000, -0.0001638900000000, -0.0075693200000000 ] - [ -0.0021039900000000, -0.0003295500000000, -0.0080194900000000 ] - [ 0.0003418800000000, 0.0002096000000000, -0.0065990900000000 ] - [ 0.0006822400000000, 0.0003000500000000, -0.0064051100000000 ] - [ 0.0006822400000000, -0.0003000500000000, -0.0064051100000000 ] - [ 0.0003418800000000, -0.0002096000000000, -0.0065990900000000 ] - [ -0.0008430100000000, 0.0000000000000000, 0.0056962800000000 ] - [ -0.0008209200000000, 0.0000538100000000, 0.0060089100000000 ] - [ -0.0007287500000000, 0.0000000000000000, 0.0064111900000000 ] - [ -0.0008209200000000, -0.0000538100000000, 0.0060089100000000 ] - [ 0.0046598000000000, 0.0031610200000000, 0.0097674600000000 ] - [ 0.0009822700000000, -0.0002313400000000, 0.0067471700000000 ] - [ 0.0009822700000000, 0.0002313400000000, 0.0067471700000000 ] - [ 0.0046598000000000, -0.0031610200000000, 0.0097674600000000 ] - [ -0.0009582900000000, 0.0000000000000000, -0.0070015300000000 ] - [ -0.0009176200000000, -0.0006546000000000, -0.0072176600000000 ] - [ -0.0006582700000000, 0.0000000000000000, -0.0066067600000000 ] - [ -0.0009176200000000, 0.0006546000000000, -0.0072176600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0018591400000000, 0.0000000000000000, 0.0011244100000000 ] - [ 0.0018089900000000, -0.0000129800000000, 0.0010995500000000 ] - [ 0.0017393800000000, 0.0000000000000000, 0.0015608300000000 ] - [ 0.0018089900000000, 0.0000129800000000, 0.0010995500000000 ] - [ -0.0003369500000000, 0.0008940400000000, -0.0020123300000000 ] - [ -0.0017231300000000, 0.0000661500000000, -0.0015859400000000 ] - [ -0.0017231300000000, -0.0000661500000000, -0.0015859400000000 ] - [ -0.0003369500000000, -0.0008940400000000, -0.0020123300000000 ] - [ 0.0015407200000000, 0.0000000000000000, -0.0022061000000000 ] - [ 0.0016868400000000, -0.0002302800000000, -0.0022286500000000 ] - [ 0.0016045300000000, 0.0000000000000000, -0.0019550400000000 ] - [ 0.0016868400000000, 0.0002302800000000, -0.0022286500000000 ] - [ -0.0024313200000000, 0.0003753300000000, 0.0024725500000000 ] - [ -0.0015989500000000, -0.0000179800000000, 0.0020498100000000 ] - [ -0.0015989500000000, 0.0000179800000000, 0.0020498100000000 ] - [ -0.0024313200000000, -0.0003753300000000, 0.0024725500000000 ] - [ 0.0038412000000000, 0.0000000000000000, 0.0039345400000000 ] - [ 0.0038655900000000, 0.0005169800000000, 0.0042406900000000 ] - [ 0.0034136600000000, 0.0000000000000000, 0.0047797500000000 ] - [ 0.0038655900000000, -0.0005169800000000, 0.0042406900000000 ] - [ -0.0033378600000000, 0.0000917400000000, -0.0050229100000000 ] - [ -0.0033302300000000, 0.0001331700000000, -0.0050162900000000 ] - [ -0.0033302300000000, -0.0001331700000000, -0.0050162900000000 ] - [ -0.0033378600000000, -0.0000917400000000, -0.0050229100000000 ] - [ 0.0036079300000000, 0.0000000000000000, -0.0063363100000000 ] - [ 0.0034486100000000, -0.0001362400000000, -0.0047067000000000 ] - [ 0.0033918400000000, 0.0000000000000000, -0.0048586200000000 ] - [ 0.0034486100000000, 0.0001362400000000, -0.0047067000000000 ] - [ -0.0019671200000000, -0.0013972700000000, 0.0040491800000000 ] - [ -0.0033980100000000, -0.0000811300000000, 0.0049898400000000 ] - [ -0.0033980100000000, 0.0000811300000000, 0.0049898400000000 ] - [ -0.0019671200000000, 0.0013972700000000, 0.0040491800000000 ] - [ -0.0029747400000000, 0.0000000000000000, 0.0216835000000000 ] - [ -0.0062232300000000, 0.0000756800000000, -0.0034221700000000 ] - [ -0.0065305400000000, 0.0000000000000000, -0.0041369200000000 ] - [ -0.0062232300000000, -0.0000756800000000, -0.0034221700000000 ] - [ 0.0065660700000000, -0.0001455500000000, 0.0039459900000000 ] - [ 0.0064389300000000, -0.0001503000000000, 0.0040099300000000 ] - [ 0.0064389300000000, 0.0001503000000000, 0.0040099300000000 ] - [ 0.0065660700000000, 0.0001455500000000, 0.0039459900000000 ] - [ -0.0065242600000000, 0.0000000000000000, 0.0042669100000000 ] - [ -0.0065202800000000, 0.0002474100000000, 0.0041022900000000 ] - [ -0.0066058100000000, 0.0000000000000000, 0.0042563500000000 ] - [ -0.0065202800000000, -0.0002474100000000, 0.0041022900000000 ] - [ 0.0065085200000000, 0.0000478900000000, -0.0044197000000000 ] - [ 0.0065021900000000, -0.0000049800000000, -0.0042791500000000 ] - [ 0.0065021900000000, 0.0000049800000000, -0.0042791500000000 ] - [ 0.0065085200000000, -0.0000478900000000, -0.0044197000000000 ] - [ -0.0019416600000000, -0.0004502400000000, 0.0005403800000000 ] - [ -0.0012027200000000, -0.0001029100000000, 0.0012660700000000 ] - [ -0.0012027200000000, 0.0001029100000000, 0.0012660700000000 ] - [ -0.0019416600000000, 0.0004502400000000, 0.0005403800000000 ] - [ -0.0003172400000000, 0.0000000000000000, -0.0005249800000000 ] - [ 0.0004607800000000, -0.0011034300000000, -0.0017821500000000 ] - [ 0.0012984100000000, 0.0000000000000000, -0.0011649300000000 ] - [ 0.0004607800000000, 0.0011034300000000, -0.0017821500000000 ] - [ -0.0013480700000000, 0.0001075400000000, -0.0014511600000000 ] - [ -0.0013275800000000, 0.0000515200000000, -0.0013794100000000 ] - [ -0.0013275800000000, -0.0000515200000000, -0.0013794100000000 ] - [ -0.0013480700000000, -0.0001075400000000, -0.0014511600000000 ] - [ 0.0006090200000000, 0.0000000000000000, 0.0006648100000000 ] - [ 0.0006617900000000, 0.0004115500000000, 0.0009238800000000 ] - [ 0.0012891400000000, 0.0000000000000000, 0.0012034700000000 ] - [ 0.0006617900000000, -0.0004115500000000, 0.0009238800000000 ] - [ -0.0016611600000000, 0.0040512500000000, -0.0054268100000000 ] - [ -0.0008314800000000, -0.0001995000000000, 0.0003993900000000 ] - [ -0.0008314800000000, 0.0001995000000000, 0.0003993900000000 ] - [ -0.0016611600000000, -0.0040512500000000, -0.0054268100000000 ] - [ 0.0008650000000000, 0.0000000000000000, -0.0002121900000000 ] - [ 0.0008455800000000, -0.0000014300000000, -0.0002312800000000 ] - [ 0.0008374300000000, 0.0000000000000000, -0.0003290600000000 ] - [ 0.0008455800000000, 0.0000014300000000, -0.0002312800000000 ] - [ -0.0006779400000000, 0.0001193800000000, -0.0010625200000000 ] - [ -0.0007519100000000, 0.0000288200000000, -0.0007846500000000 ] - [ -0.0007519100000000, -0.0000288200000000, -0.0007846500000000 ] - [ -0.0006779400000000, -0.0001193800000000, -0.0010625200000000 ] - [ 0.0007322700000000, 0.0000000000000000, 0.0013229700000000 ] - [ 0.0008754100000000, 0.0003088200000000, 0.0008578400000000 ] - [ 0.0008235200000000, 0.0000000000000000, 0.0005584500000000 ] - [ 0.0008754100000000, -0.0003088200000000, 0.0008578400000000 ] - [ 0.0084215200000000, 0.0000000000000000, -0.0103868600000000 ] - [ 0.0021748200000000, 0.0002234000000000, -0.0080926300000000 ] - [ 0.0022815900000000, 0.0000000000000000, -0.0073500200000000 ] - [ 0.0021748200000000, -0.0002234000000000, -0.0080926300000000 ] - [ -0.0028069700000000, 0.0004983200000000, 0.0078342400000000 ] - [ -0.0022083100000000, 0.0001324200000000, 0.0071819900000000 ] - [ -0.0022083100000000, -0.0001324200000000, 0.0071819900000000 ] - [ -0.0028069700000000, -0.0004983200000000, 0.0078342400000000 ] - [ 0.0019127000000000, 0.0000000000000000, 0.0074197100000000 ] - [ 0.0021911600000000, -0.0004794000000000, 0.0074315100000000 ] - [ 0.0023601700000000, 0.0000000000000000, 0.0071118500000000 ] - [ 0.0021911600000000, 0.0004794000000000, 0.0074315100000000 ] - [ -0.0024895200000000, -0.0003295100000000, -0.0063202400000000 ] - [ -0.0023557200000000, -0.0001627900000000, -0.0067838300000000 ] - [ -0.0023557200000000, 0.0001627900000000, -0.0067838300000000 ] - [ -0.0024895200000000, 0.0003295100000000, -0.0063202400000000 ] - [ 0.0011122300000000, -0.0002098800000000, -0.0064970200000000 ] - [ 0.0007688100000000, -0.0003063400000000, -0.0066947400000000 ] - [ 0.0007688100000000, 0.0003063400000000, -0.0066947400000000 ] - [ 0.0011122300000000, 0.0002098800000000, -0.0064970200000000 ] - [ -0.0006067300000000, 0.0000000000000000, 0.0074027800000000 ] - [ -0.0006193100000000, -0.0000584100000000, 0.0070866900000000 ] - [ -0.0007233200000000, 0.0000000000000000, 0.0066913500000000 ] - [ -0.0006193100000000, 0.0000584100000000, 0.0070866900000000 ] - [ -0.0031890100000000, -0.0031394400000000, 0.0032746500000000 ] - [ 0.0004708600000000, 0.0002359300000000, 0.0063422100000000 ] - [ 0.0004708600000000, -0.0002359300000000, 0.0063422100000000 ] - [ -0.0031890100000000, 0.0031394400000000, 0.0032746500000000 ] - [ -0.0004959900000000, 0.0000000000000000, -0.0060799400000000 ] - [ -0.0005331600000000, 0.0006503600000000, -0.0058765000000000 ] - [ -0.0008017300000000, 0.0000000000000000, -0.0064845100000000 ] - [ -0.0005331600000000, -0.0006503600000000, -0.0058765000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006779200000000, -0.0001664600000000, 0.0029143000000000 ] - [ 0.0006779200000000, 0.0001664600000000, 0.0029143000000000 ] - [ 0.0015549800000000, -0.0000233500000000, 0.0018405500000000 ] - [ 0.0015549800000000, 0.0000233500000000, 0.0018405500000000 ] - [ -0.0015487900000000, 0.0000000000000000, -0.0012945000000000 ] - [ -0.0018301600000000, 0.0000616700000000, -0.0021030100000000 ] - [ -0.0016538900000000, 0.0000000000000000, -0.0017775300000000 ] - [ -0.0018301600000000, -0.0000616700000000, -0.0021030100000000 ] - [ 0.0023714400000000, -0.0001630200000000, -0.0016988800000000 ] - [ 0.0023714400000000, 0.0001630200000000, -0.0016988800000000 ] - [ 0.0018560700000000, 0.0000691700000000, -0.0017527300000000 ] - [ 0.0018560700000000, -0.0000691700000000, -0.0017527300000000 ] - [ -0.0014108900000000, 0.0000000000000000, 0.0021346800000000 ] - [ -0.0014557600000000, -0.0001766300000000, 0.0019910300000000 ] - [ -0.0016199800000000, 0.0000000000000000, 0.0018351500000000 ] - [ -0.0014557600000000, 0.0001766300000000, 0.0019910300000000 ] - [ 0.0033064600000000, 0.0001004900000000, 0.0051057400000000 ] - [ 0.0033064600000000, -0.0001004900000000, 0.0051057400000000 ] - [ 0.0032156700000000, 0.0000042400000000, 0.0048941900000000 ] - [ 0.0032156700000000, -0.0000042400000000, 0.0048941900000000 ] - [ -0.0035093300000000, 0.0000000000000000, -0.0048458300000000 ] - [ -0.0033777400000000, -0.0000286900000000, -0.0048875000000000 ] - [ -0.0034986200000000, 0.0000000000000000, -0.0048922900000000 ] - [ -0.0033777400000000, 0.0000286900000000, -0.0048875000000000 ] - [ 0.0038367000000000, 0.0003783800000000, -0.0049711400000000 ] - [ 0.0038367000000000, -0.0003783800000000, -0.0049711400000000 ] - [ 0.0034833500000000, -0.0000259700000000, -0.0049000000000000 ] - [ 0.0034833500000000, 0.0000259700000000, -0.0049000000000000 ] - [ 0.0028126400000000, 0.0000000000000000, 0.0069131900000000 ] - [ -0.0030937100000000, -0.0004027200000000, 0.0051361700000000 ] - [ -0.0033433200000000, 0.0000000000000000, 0.0048365600000000 ] - [ -0.0030937100000000, 0.0004027200000000, 0.0051361700000000 ] - [ -0.0065096700000000, 0.0004746200000000, -0.0034551600000000 ] - [ -0.0065096700000000, -0.0004746200000000, -0.0034551600000000 ] - [ -0.0066374600000000, 0.0000083000000000, -0.0042036900000000 ] - [ -0.0066374600000000, -0.0000083000000000, -0.0042036900000000 ] - [ 0.0112619500000000, 0.0000000000000000, 0.0057393900000000 ] - [ 0.0082985500000000, 0.0015529500000000, 0.0049429500000000 ] - [ 0.0064839300000000, 0.0000000000000000, 0.0041016500000000 ] - [ 0.0082985500000000, -0.0015529500000000, 0.0049429500000000 ] - [ -0.0063505500000000, 0.0000088000000000, 0.0040551600000000 ] - [ -0.0063505500000000, -0.0000088000000000, 0.0040551600000000 ] - [ -0.0064590900000000, 0.0000134200000000, 0.0040891400000000 ] - [ -0.0064590900000000, -0.0000134200000000, 0.0040891400000000 ] - [ 0.0068242000000000, 0.0000000000000000, -0.0048008900000000 ] - [ 0.0065924100000000, -0.0004114600000000, -0.0047529000000000 ] - [ 0.0065001900000000, 0.0000000000000000, -0.0041377200000000 ] - [ 0.0065924100000000, 0.0004114600000000, -0.0047529000000000 ] - [ -0.0528773600000000, 0.0000000000000000, 0.0066537500000000 ] - [ -0.0023479800000000, 0.0001119500000000, 0.0011994000000000 ] - [ -0.0013431800000000, 0.0000000000000000, 0.0012872500000000 ] - [ -0.0023479800000000, -0.0001119500000000, 0.0011994000000000 ] - [ 0.0028078600000000, -0.0022397300000000, -0.0034493400000000 ] - [ 0.0028078600000000, 0.0022397300000000, -0.0034493400000000 ] - [ 0.0011927000000000, 0.0000471200000000, -0.0012299900000000 ] - [ 0.0011927000000000, -0.0000471200000000, -0.0012299900000000 ] - [ -0.0010472200000000, 0.0000000000000000, -0.0011817200000000 ] - [ -0.0010655700000000, -0.0000532900000000, -0.0011967500000000 ] - [ -0.0011692200000000, 0.0000000000000000, -0.0012319700000000 ] - [ -0.0010655700000000, 0.0000532900000000, -0.0011967500000000 ] - [ 0.0013403200000000, 0.0000484700000000, 0.0012199900000000 ] - [ 0.0013403200000000, -0.0000484700000000, 0.0012199900000000 ] - [ 0.0013091000000000, -0.0000240200000000, 0.0012470300000000 ] - [ 0.0013091000000000, 0.0000240200000000, 0.0012470300000000 ] - [ -0.0007524800000000, 0.0000000000000000, 0.0002348900000000 ] - [ -0.0007509000000000, 0.0001649700000000, 0.0003857300000000 ] - [ -0.0008511600000000, 0.0000000000000000, 0.0004779600000000 ] - [ -0.0007509000000000, -0.0001649700000000, 0.0003857300000000 ] - [ 0.0008439600000000, 0.0002551400000000, -0.0012328100000000 ] - [ 0.0008439600000000, -0.0002551400000000, -0.0012328100000000 ] - [ 0.0008459800000000, -0.0001478800000000, -0.0007916200000000 ] - [ 0.0008459800000000, 0.0001478800000000, -0.0007916200000000 ] - [ -0.0016077000000000, 0.0000000000000000, -0.0001944400000000 ] - [ -0.0011917400000000, -0.0001908800000000, -0.0004313000000000 ] - [ -0.0009278300000000, 0.0000000000000000, -0.0004580900000000 ] - [ -0.0011917400000000, 0.0001908800000000, -0.0004313000000000 ] - [ 0.0052496200000000, 0.0033799300000000, -0.0016690000000000 ] - [ 0.0052496200000000, -0.0033799300000000, -0.0016690000000000 ] - [ 0.0009422300000000, 0.0001820600000000, 0.0004834400000000 ] - [ 0.0009422300000000, -0.0001820600000000, 0.0004834400000000 ] - [ 0.0018338100000000, -0.0010686500000000, -0.0081213400000000 ] - [ 0.0018338100000000, 0.0010686500000000, -0.0081213400000000 ] - [ 0.0022609200000000, 0.0002453600000000, -0.0072794000000000 ] - [ 0.0022609200000000, -0.0002453600000000, -0.0072794000000000 ] - [ -0.0046915000000000, 0.0000000000000000, 0.0083851400000000 ] - [ -0.0030171100000000, 0.0001380600000000, 0.0076530500000000 ] - [ -0.0024100600000000, 0.0000000000000000, 0.0072796000000000 ] - [ -0.0030171100000000, -0.0001380600000000, 0.0076530500000000 ] - [ 0.0022541100000000, -0.0001148900000000, 0.0073128100000000 ] - [ 0.0022541100000000, 0.0001148900000000, 0.0073128100000000 ] - [ 0.0022833600000000, -0.0000964300000000, 0.0072670800000000 ] - [ 0.0022833600000000, 0.0000964300000000, 0.0072670800000000 ] - [ -0.0018455300000000, 0.0000000000000000, -0.0072694800000000 ] - [ -0.0020023100000000, 0.0000578600000000, -0.0071774500000000 ] - [ -0.0021954700000000, 0.0000000000000000, -0.0071923000000000 ] - [ -0.0020023100000000, -0.0000578600000000, -0.0071774500000000 ] - [ 0.0005331700000000, 0.0000000000000000, -0.0066830600000000 ] - [ 0.0006065100000000, 0.0000061200000000, -0.0066591000000000 ] - [ 0.0006901300000000, 0.0000000000000000, -0.0065619100000000 ] - [ 0.0006065100000000, -0.0000061200000000, -0.0066591000000000 ] - [ -0.0012282400000000, -0.0001886200000000, 0.0065760100000000 ] - [ -0.0012282400000000, 0.0001886200000000, 0.0065760100000000 ] - [ -0.0009520600000000, 0.0002044600000000, 0.0065175700000000 ] - [ -0.0009520600000000, -0.0002044600000000, 0.0065175700000000 ] - [ 0.0028778300000000, 0.0000000000000000, 0.0003033000000000 ] - [ 0.0016914500000000, -0.0002322800000000, 0.0066930000000000 ] - [ 0.0008369200000000, 0.0000000000000000, 0.0065744300000000 ] - [ 0.0016914500000000, 0.0002322800000000, 0.0066930000000000 ] - [ 0.0126836200000000, -0.0111339300000000, -0.0052640300000000 ] - [ 0.0126836200000000, 0.0111339300000000, -0.0052640300000000 ] - [ -0.0003277900000000, -0.0003671400000000, -0.0064147700000000 ] - [ -0.0003277900000000, 0.0003671400000000, -0.0064147700000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0026519200000000, 0.0001804600000000, 0.0006027900000000 ] - [ 0.0026519200000000, -0.0001804600000000, 0.0006027900000000 ] - [ 0.0017853800000000, 0.0000185400000000, 0.0016796000000000 ] - [ 0.0017853800000000, -0.0000185400000000, 0.0016796000000000 ] - [ -0.0018035200000000, 0.0000000000000000, -0.0021959800000000 ] - [ -0.0014964200000000, -0.0000618200000000, -0.0014284900000000 ] - [ -0.0016706700000000, 0.0000000000000000, -0.0017499600000000 ] - [ -0.0014964200000000, 0.0000618200000000, -0.0014284900000000 ] - [ 0.0009628200000000, 0.0001655300000000, -0.0018299600000000 ] - [ 0.0009628200000000, -0.0001655300000000, -0.0018299600000000 ] - [ 0.0014754000000000, -0.0000680200000000, -0.0017793600000000 ] - [ 0.0014754000000000, 0.0000680200000000, -0.0017793600000000 ] - [ -0.0019151500000000, 0.0000000000000000, 0.0014047900000000 ] - [ -0.0018759000000000, 0.0001756900000000, 0.0015416500000000 ] - [ -0.0017191000000000, 0.0000000000000000, 0.0017042100000000 ] - [ -0.0018759000000000, -0.0001756900000000, 0.0015416500000000 ] - [ 0.0034299300000000, -0.0001011600000000, 0.0046467000000000 ] - [ 0.0034299300000000, 0.0001011600000000, 0.0046467000000000 ] - [ 0.0035235500000000, -0.0000103800000000, 0.0048634700000000 ] - [ 0.0035235500000000, 0.0000103800000000, 0.0048634700000000 ] - [ -0.0032228000000000, 0.0000000000000000, -0.0049122500000000 ] - [ -0.0033545200000000, 0.0000286800000000, -0.0048729300000000 ] - [ -0.0032298200000000, 0.0000000000000000, -0.0048667200000000 ] - [ -0.0033545200000000, -0.0000286800000000, -0.0048729300000000 ] - [ 0.0028979900000000, -0.0003857700000000, -0.0047882600000000 ] - [ 0.0028979900000000, 0.0003857700000000, -0.0047882600000000 ] - [ 0.0032465200000000, 0.0000358300000000, -0.0048640600000000 ] - [ 0.0032465200000000, -0.0000358300000000, -0.0048640600000000 ] - [ -0.0096417800000000, 0.0000000000000000, 0.0028132400000000 ] - [ -0.0036332800000000, 0.0004045100000000, 0.0046178100000000 ] - [ -0.0033910300000000, 0.0000000000000000, 0.0049185300000000 ] - [ -0.0036332800000000, -0.0004045100000000, 0.0046178100000000 ] - [ -0.0065390500000000, -0.0004620500000000, -0.0048471300000000 ] - [ -0.0065390500000000, 0.0004620500000000, -0.0048471300000000 ] - [ -0.0064151800000000, -0.0000094700000000, -0.0040951700000000 ] - [ -0.0064151800000000, 0.0000094700000000, -0.0040951700000000 ] - [ 0.0018425000000000, 0.0000000000000000, 0.0025923700000000 ] - [ 0.0047598400000000, -0.0015475100000000, 0.0033600800000000 ] - [ 0.0065660200000000, 0.0000000000000000, 0.0041998400000000 ] - [ 0.0047598400000000, 0.0015475100000000, 0.0033600800000000 ] - [ -0.0067085000000000, -0.0000177100000000, 0.0042460700000000 ] - [ -0.0067085000000000, 0.0000177100000000, 0.0042460700000000 ] - [ -0.0065961400000000, -0.0000156200000000, 0.0042212600000000 ] - [ -0.0065961400000000, 0.0000156200000000, 0.0042212600000000 ] - [ 0.0062353800000000, 0.0000000000000000, -0.0035064400000000 ] - [ 0.0064635200000000, 0.0004136500000000, -0.0035490900000000 ] - [ 0.0065492100000000, 0.0000000000000000, -0.0041740900000000 ] - [ 0.0064635200000000, -0.0004136500000000, -0.0035490900000000 ] - [ 0.0500755500000000, 0.0000000000000000, -0.0046005200000000 ] - [ -0.0002178000000000, -0.0001146500000000, 0.0013117600000000 ] - [ -0.0012231600000000, 0.0000000000000000, 0.0012226800000000 ] - [ -0.0002178000000000, 0.0001146500000000, 0.0013117600000000 ] - [ -0.0002445200000000, 0.0022297700000000, 0.0009223600000000 ] - [ -0.0002445200000000, -0.0022297700000000, 0.0009223600000000 ] - [ 0.0013823500000000, -0.0000444800000000, -0.0012783000000000 ] - [ 0.0013823500000000, 0.0000444800000000, -0.0012783000000000 ] - [ -0.0015232900000000, 0.0000000000000000, -0.0013346800000000 ] - [ -0.0015039500000000, 0.0000535200000000, -0.0013149200000000 ] - [ -0.0013999000000000, 0.0000000000000000, -0.0012802000000000 ] - [ -0.0015039500000000, -0.0000535200000000, -0.0013149200000000 ] - [ 0.0012263300000000, -0.0000564800000000, 0.0012868800000000 ] - [ 0.0012263300000000, 0.0000564800000000, 0.0012868800000000 ] - [ 0.0012527900000000, 0.0000203400000000, 0.0012631900000000 ] - [ 0.0012527900000000, -0.0000203400000000, 0.0012631900000000 ] - [ -0.0011690400000000, 0.0000000000000000, 0.0006973000000000 ] - [ -0.0011643000000000, -0.0002111900000000, 0.0005209000000000 ] - [ -0.0010262400000000, 0.0000000000000000, 0.0003949100000000 ] - [ -0.0011643000000000, 0.0002111900000000, 0.0005209000000000 ] - [ 0.0010451200000000, -0.0002523500000000, 0.0003816100000000 ] - [ 0.0010451200000000, 0.0002523500000000, 0.0003816100000000 ] - [ 0.0010181400000000, 0.0001499400000000, -0.0000807100000000 ] - [ 0.0010181400000000, -0.0001499400000000, -0.0000807100000000 ] - [ -0.0002611400000000, 0.0000000000000000, -0.0006754200000000 ] - [ -0.0006880300000000, 0.0001991000000000, -0.0004561000000000 ] - [ -0.0009025100000000, 0.0000000000000000, -0.0004084300000000 ] - [ -0.0006880300000000, -0.0001991000000000, -0.0004561000000000 ] - [ -0.0034577700000000, -0.0034949400000000, 0.0026504200000000 ] - [ -0.0034577700000000, 0.0034949400000000, 0.0026504200000000 ] - [ 0.0009568400000000, -0.0001950100000000, 0.0003592700000000 ] - [ 0.0009568400000000, 0.0001950100000000, 0.0003592700000000 ] - [ 0.0027803300000000, 0.0010717800000000, -0.0062395300000000 ] - [ 0.0027803300000000, -0.0010717800000000, -0.0062395300000000 ] - [ 0.0023643300000000, -0.0002442800000000, -0.0070807600000000 ] - [ 0.0023643300000000, 0.0002442800000000, -0.0070807600000000 ] - [ 0.0000535600000000, 0.0000000000000000, 0.0059574900000000 ] - [ -0.0016164100000000, -0.0001402700000000, 0.0066991000000000 ] - [ -0.0022335600000000, 0.0000000000000000, 0.0070664800000000 ] - [ -0.0016164100000000, 0.0001402700000000, 0.0066991000000000 ] - [ 0.0023710200000000, 0.0001079500000000, 0.0070420900000000 ] - [ 0.0023710200000000, -0.0001079500000000, 0.0070420900000000 ] - [ 0.0023400800000000, 0.0000998900000000, 0.0070958100000000 ] - [ 0.0023400800000000, -0.0000998900000000, 0.0070958100000000 ] - [ -0.0027845100000000, 0.0000000000000000, -0.0070856700000000 ] - [ -0.0026270700000000, -0.0000550900000000, -0.0071788400000000 ] - [ -0.0024520200000000, 0.0000000000000000, -0.0071624600000000 ] - [ -0.0026270700000000, 0.0000550900000000, -0.0071788400000000 ] - [ 0.0009259500000000, 0.0000000000000000, -0.0064375300000000 ] - [ 0.0008500400000000, -0.0000066200000000, -0.0064653600000000 ] - [ 0.0007589600000000, 0.0000000000000000, -0.0065597900000000 ] - [ 0.0008500400000000, 0.0000066200000000, -0.0064653600000000 ] - [ -0.0002210700000000, 0.0001892400000000, 0.0065375100000000 ] - [ -0.0002210700000000, -0.0001892400000000, 0.0065375100000000 ] - [ -0.0004926000000000, -0.0002024100000000, 0.0066017100000000 ] - [ -0.0004926000000000, 0.0002024100000000, 0.0066017100000000 ] - [ -0.0014410900000000, 0.0000000000000000, 0.0128956600000000 ] - [ -0.0002233400000000, 0.0002310100000000, 0.0064243900000000 ] - [ 0.0006369000000000, 0.0000000000000000, 0.0065365600000000 ] - [ -0.0002233400000000, -0.0002310100000000, 0.0064243900000000 ] - [ -0.0138864200000000, 0.0107099700000000, -0.0077530800000000 ] - [ -0.0138864200000000, -0.0107099700000000, -0.0077530800000000 ] - [ -0.0011388400000000, 0.0003661600000000, -0.0067013400000000 ] - [ -0.0011388400000000, -0.0003661600000000, -0.0067013400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014360200000000, 0.0009259200000000, -0.0020043100000000 ] - [ 0.0019018700000000, 0.0009280400000000, 0.0055507200000000 ] - [ 0.0015982600000000, 0.0001574500000000, 0.0020291300000000 ] - [ 0.0017340500000000, 0.0001614400000000, 0.0015057600000000 ] - [ -0.0016698600000000, 0.0002505300000000, -0.0017513500000000 ] - [ -0.0016625000000000, 0.0001282000000000, -0.0021664800000000 ] - [ -0.0016646300000000, 0.0004533800000000, -0.0017671100000000 ] - [ -0.0016676700000000, 0.0001281000000000, -0.0013626100000000 ] - [ 0.0019519400000000, -0.0002715000000000, -0.0018527100000000 ] - [ 0.0013748300000000, -0.0002690400000000, -0.0016811500000000 ] - [ 0.0018697200000000, 0.0002273000000000, -0.0017059700000000 ] - [ 0.0014634400000000, 0.0002304500000000, -0.0018283300000000 ] - [ -0.0016651400000000, -0.0001960900000000, 0.0017682600000000 ] - [ -0.0016581000000000, 0.0000346200000000, 0.0016697500000000 ] - [ -0.0016680300000000, 0.0002728400000000, 0.0017686900000000 ] - [ -0.0016742300000000, 0.0000358700000000, 0.0018644200000000 ] - [ 0.0034570600000000, -0.0004277600000000, 0.0046882800000000 ] - [ 0.0032828800000000, -0.0004275700000000, 0.0050874600000000 ] - [ 0.0033998100000000, 0.0003320800000000, 0.0050243600000000 ] - [ 0.0033405300000000, 0.0003349300000000, 0.0047539800000000 ] - [ -0.0033685400000000, -0.0005933300000000, -0.0048882000000000 ] - [ -0.0031736000000000, 0.0003725800000000, -0.0045511600000000 ] - [ -0.0033699900000000, 0.0005104600000000, -0.0048873400000000 ] - [ -0.0035683600000000, 0.0003753000000000, -0.0052244500000000 ] - [ 0.0031325100000000, -0.0004269800000000, -0.0051093000000000 ] - [ 0.0036102500000000, -0.0004235500000000, -0.0046654000000000 ] - [ 0.0033902600000000, 0.0002877500000000, -0.0048825700000000 ] - [ 0.0033472400000000, 0.0002858900000000, -0.0048937300000000 ] - [ -0.0033616000000000, -0.0011002000000000, 0.0048937300000000 ] - [ -0.0035740800000000, 0.0002347400000000, 0.0044719200000000 ] - [ -0.0033686300000000, 0.0004050300000000, 0.0048881700000000 ] - [ -0.0031662300000000, 0.0002344100000000, 0.0053012300000000 ] - [ -0.0060770200000000, -0.0002145900000000, -0.0037018300000000 ] - [ -0.0069775100000000, -0.0002182000000000, -0.0046215600000000 ] - [ -0.0066227200000000, 0.0002721600000000, -0.0042648500000000 ] - [ -0.0064320200000000, 0.0002771800000000, -0.0040558600000000 ] - [ 0.0065131500000000, -0.0020943000000000, 0.0041551500000000 ] - [ 0.0084538500000000, 0.0028988800000000, 0.0052584100000000 ] - [ 0.0065285900000000, 0.0014215700000000, 0.0041622600000000 ] - [ 0.0046053000000000, 0.0028893300000000, 0.0030650900000000 ] - [ -0.0066478100000000, -0.0001891200000000, 0.0042640900000000 ] - [ -0.0064077400000000, -0.0001895700000000, 0.0040598000000000 ] - [ -0.0064389300000000, 0.0002098700000000, 0.0041126600000000 ] - [ -0.0066166200000000, 0.0002120700000000, 0.0042114200000000 ] - [ 0.0065300500000000, -0.0005532000000000, -0.0041622900000000 ] - [ 0.0062701900000000, 0.0002788300000000, -0.0037486800000000 ] - [ 0.0065270700000000, 0.0004441900000000, -0.0041614600000000 ] - [ 0.0067886000000000, 0.0002794200000000, -0.0045711200000000 ] - [ -0.0016403600000000, -0.0500608200000000, 0.0010009100000000 ] - [ -0.0013939300000000, 0.0037973800000000, 0.0011367600000000 ] - [ -0.0012832300000000, 0.0013737400000000, 0.0012603000000000 ] - [ -0.0011694300000000, 0.0037528800000000, 0.0013846700000000 ] - [ -0.0009450900000000, 0.0010905100000000, 0.0016913000000000 ] - [ 0.0035263800000000, 0.0010832400000000, -0.0042268500000000 ] - [ 0.0013274600000000, 0.0003285100000000, -0.0015185200000000 ] - [ 0.0012389700000000, 0.0003294200000000, -0.0010067000000000 ] - [ -0.0012845400000000, -0.0001789000000000, -0.0012613500000000 ] - [ -0.0012318400000000, 0.0000629400000000, -0.0011959700000000 ] - [ -0.0012827400000000, 0.0003140300000000, -0.0012621600000000 ] - [ -0.0013344200000000, 0.0000644300000000, -0.0013257800000000 ] - [ 0.0013360200000000, -0.0001432100000000, 0.0012405400000000 ] - [ 0.0012315600000000, -0.0001413800000000, 0.0012842500000000 ] - [ 0.0012615500000000, 0.0001083600000000, 0.0013055200000000 ] - [ 0.0013040000000000, 0.0001108700000000, 0.0012199100000000 ] - [ -0.0008901900000000, 0.0005988700000000, 0.0004867300000000 ] - [ -0.0007814900000000, -0.0000063000000000, 0.0005759000000000 ] - [ -0.0008796000000000, -0.0001484100000000, 0.0004832600000000 ] - [ -0.0009778500000000, -0.0000002200000000, 0.0004042100000000 ] - [ 0.0012725800000000, 0.0002924800000000, -0.0001796400000000 ] - [ 0.0004899100000000, 0.0002706600000000, -0.0008081300000000 ] - [ 0.0008500400000000, -0.0006281700000000, -0.0007904000000000 ] - [ 0.0009142500000000, -0.0006279200000000, -0.0001966400000000 ] - [ -0.0009024700000000, 0.0010729100000000, -0.0004928100000000 ] - [ -0.0012332300000000, -0.0001758500000000, -0.0002765300000000 ] - [ -0.0008861900000000, -0.0002303700000000, -0.0004939500000000 ] - [ -0.0005209500000000, -0.0001807300000000, -0.0007116300000000 ] - [ 0.0043662600000000, 0.0051813100000000, -0.0020291300000000 ] - [ -0.0027162000000000, 0.0052747100000000, 0.0031128000000000 ] - [ 0.0012509900000000, -0.0007037800000000, 0.0002870200000000 ] - [ 0.0005057800000000, -0.0006883800000000, 0.0006949900000000 ] - [ 0.0021542600000000, 0.0005122400000000, -0.0071191700000000 ] - [ 0.0024821200000000, 0.0005147900000000, -0.0072320400000000 ] - [ 0.0023656400000000, -0.0004852300000000, -0.0070031200000000 ] - [ 0.0022713400000000, -0.0004913100000000, -0.0073453800000000 ] - [ -0.0023152300000000, 0.0009488900000000, 0.0071763900000000 ] - [ -0.0030229500000000, -0.0000327500000000, 0.0074533700000000 ] - [ -0.0023199000000000, -0.0005494100000000, 0.0071726000000000 ] - [ -0.0016157600000000, -0.0000313500000000, 0.0068995600000000 ] - [ 0.0024316600000000, 0.0004119500000000, 0.0071755300000000 ] - [ 0.0022126800000000, 0.0004158900000000, 0.0071785500000000 ] - [ 0.0022544900000000, -0.0006774800000000, 0.0071314400000000 ] - [ 0.0023854500000000, -0.0006759100000000, 0.0072241300000000 ] - [ -0.0023194100000000, 0.0021703500000000, -0.0071815300000000 ] - [ -0.0020737900000000, -0.0006351400000000, -0.0078972200000000 ] - [ -0.0023216900000000, -0.0006189700000000, -0.0071814800000000 ] - [ -0.0025689400000000, -0.0006335600000000, -0.0064593900000000 ] - [ 0.0007096200000000, 0.0003681700000000, -0.0065635600000000 ] - [ 0.0006582500000000, -0.0000144500000000, -0.0065665000000000 ] - [ 0.0007093400000000, -0.0003218600000000, -0.0065595200000000 ] - [ 0.0007655000000000, -0.0000195500000000, -0.0065530000000000 ] - [ -0.0007493600000000, 0.0002882100000000, 0.0067072600000000 ] - [ -0.0006711100000000, 0.0002945700000000, 0.0064061200000000 ] - [ -0.0006449400000000, -0.0004385100000000, 0.0063985300000000 ] - [ -0.0007766800000000, -0.0004354200000000, 0.0067181400000000 ] - [ 0.0007042900000000, 0.0020638400000000, 0.0066079900000000 ] - [ 0.0010109600000000, -0.0003857500000000, 0.0075695000000000 ] - [ 0.0007141800000000, -0.0006202800000000, 0.0065694700000000 ] - [ 0.0004068000000000, -0.0004005400000000, 0.0055594000000000 ] - [ -0.0104135100000000, 0.0117426800000000, -0.0073690700000000 ] - [ 0.0094726700000000, 0.0121323800000000, -0.0056330700000000 ] - [ -0.0009624200000000, -0.0022427200000000, -0.0066238000000000 ] - [ -0.0004615400000000, -0.0022424300000000, -0.0064979400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0024110600000000, -0.0024299100000000, 0.0056446600000000 ] - [ 0.0024110600000000, 0.0024299100000000, 0.0056446600000000 ] - [ 0.0017003900000000, 0.0001247000000000, 0.0016314600000000 ] - [ 0.0017003900000000, -0.0001247000000000, 0.0016314600000000 ] - [ -0.0037759400000000, 0.0000000000000000, 0.0025332300000000 ] - [ -0.0016880400000000, -0.0002765000000000, -0.0013897700000000 ] - [ -0.0016761500000000, 0.0000000000000000, -0.0014902500000000 ] - [ -0.0016880400000000, 0.0002765000000000, -0.0013897700000000 ] - [ 0.0015274700000000, -0.0000122800000000, -0.0018432200000000 ] - [ 0.0015274700000000, 0.0000122800000000, -0.0018432200000000 ] - [ 0.0016578800000000, 0.0000357900000000, -0.0018579200000000 ] - [ 0.0016578800000000, -0.0000357900000000, -0.0018579200000000 ] - [ -0.0015893600000000, 0.0000000000000000, 0.0016773400000000 ] - [ -0.0016111000000000, -0.0000933300000000, 0.0017354000000000 ] - [ -0.0016486000000000, 0.0000000000000000, 0.0017670600000000 ] - [ -0.0016111000000000, 0.0000933300000000, 0.0017354000000000 ] - [ 0.0034018300000000, 0.0000569400000000, 0.0054230100000000 ] - [ 0.0034018300000000, -0.0000569400000000, 0.0054230100000000 ] - [ 0.0034049100000000, 0.0001873000000000, 0.0051771600000000 ] - [ 0.0034049100000000, -0.0001873000000000, 0.0051771600000000 ] - [ -0.0035281400000000, 0.0000000000000000, -0.0039845500000000 ] - [ -0.0032145000000000, 0.0000492100000000, -0.0040728300000000 ] - [ -0.0034105600000000, 0.0000000000000000, -0.0047208200000000 ] - [ -0.0032145000000000, -0.0000492100000000, -0.0040728300000000 ] - [ 0.0032784400000000, 0.0000126800000000, -0.0053711000000000 ] - [ 0.0032784400000000, -0.0000126800000000, -0.0053711000000000 ] - [ 0.0033226900000000, -0.0000091000000000, -0.0050293100000000 ] - [ 0.0033226900000000, 0.0000091000000000, -0.0050293100000000 ] - [ -0.0021573600000000, 0.0000000000000000, 0.0035872700000000 ] - [ -0.0034460800000000, 0.0000778200000000, 0.0044744000000000 ] - [ -0.0033519400000000, 0.0000000000000000, 0.0047965000000000 ] - [ -0.0034460800000000, -0.0000778200000000, 0.0044744000000000 ] - [ -0.0053308400000000, 0.0012135900000000, -0.0034550400000000 ] - [ -0.0053308400000000, -0.0012135900000000, -0.0034550400000000 ] - [ -0.0064515000000000, -0.0002198900000000, -0.0041746100000000 ] - [ -0.0064515000000000, 0.0002198900000000, -0.0041746100000000 ] - [ 0.0088877600000000, 0.0000000000000000, 0.0034130800000000 ] - [ 0.0067180200000000, 0.0003579500000000, 0.0046927300000000 ] - [ 0.0065361900000000, 0.0000000000000000, 0.0040785700000000 ] - [ 0.0067180200000000, -0.0003579500000000, 0.0046927300000000 ] - [ -0.0067664100000000, 0.0001263800000000, 0.0043657200000000 ] - [ -0.0067664100000000, -0.0001263800000000, 0.0043657200000000 ] - [ -0.0064960900000000, 0.0000049700000000, 0.0042863800000000 ] - [ -0.0064960900000000, -0.0000049700000000, 0.0042863800000000 ] - [ 0.0061049300000000, 0.0000000000000000, -0.0035730900000000 ] - [ 0.0064171400000000, 0.0002008200000000, -0.0038314500000000 ] - [ 0.0065039000000000, 0.0000000000000000, -0.0041143000000000 ] - [ 0.0064171400000000, -0.0002008200000000, -0.0038314500000000 ] - [ 0.0042926100000000, 0.0000000000000000, -0.0493859400000000 ] - [ -0.0013441200000000, 0.0001224000000000, 0.0008077500000000 ] - [ -0.0012555200000000, 0.0000000000000000, 0.0011670800000000 ] - [ -0.0013441200000000, -0.0001224000000000, 0.0008077500000000 ] - [ -0.0008877800000000, 0.0029469700000000, -0.0001803500000000 ] - [ -0.0008877800000000, -0.0029469700000000, -0.0001803500000000 ] - [ 0.0013104400000000, -0.0002537300000000, -0.0014113100000000 ] - [ 0.0013104400000000, 0.0002537300000000, -0.0014113100000000 ] - [ -0.0013666300000000, 0.0000000000000000, -0.0010301500000000 ] - [ -0.0013488200000000, 0.0000642800000000, -0.0011247000000000 ] - [ -0.0013158600000000, 0.0000000000000000, -0.0011916200000000 ] - [ -0.0013488200000000, -0.0000642800000000, -0.0011247000000000 ] - [ 0.0013197900000000, 0.0000192400000000, 0.0015209300000000 ] - [ 0.0013197900000000, -0.0000192400000000, 0.0015209300000000 ] - [ 0.0012950500000000, -0.0000433600000000, 0.0013457900000000 ] - [ 0.0012950500000000, 0.0000433600000000, 0.0013457900000000 ] - [ -0.0013462000000000, 0.0000000000000000, -0.0003010000000000 ] - [ -0.0009245300000000, 0.0002302400000000, 0.0000817400000000 ] - [ -0.0008618900000000, 0.0000000000000000, 0.0003319900000000 ] - [ -0.0009245300000000, -0.0002302400000000, 0.0000817400000000 ] - [ 0.0004793700000000, -0.0000201000000000, -0.0009538300000000 ] - [ 0.0004793700000000, 0.0000201000000000, -0.0009538300000000 ] - [ 0.0008796500000000, -0.0001085000000000, -0.0005870800000000 ] - [ 0.0008796500000000, 0.0001085000000000, -0.0005870800000000 ] - [ -0.0001846200000000, 0.0000000000000000, -0.0003891900000000 ] - [ -0.0004531100000000, 0.0003597900000000, -0.0006586200000000 ] - [ -0.0008215000000000, 0.0000000000000000, -0.0004914900000000 ] - [ -0.0004531100000000, -0.0003597900000000, -0.0006586200000000 ] - [ -0.0013672800000000, -0.0023763500000000, 0.0024112400000000 ] - [ -0.0013672800000000, 0.0023763500000000, 0.0024112400000000 ] - [ 0.0009205500000000, -0.0001475300000000, 0.0005757200000000 ] - [ 0.0009205500000000, 0.0001475300000000, 0.0005757200000000 ] - [ 0.0017116600000000, 0.0001594800000000, -0.0064449900000000 ] - [ 0.0017116600000000, -0.0001594800000000, -0.0064449900000000 ] - [ 0.0022576100000000, 0.0000075800000000, -0.0070086600000000 ] - [ 0.0022576100000000, -0.0000075800000000, -0.0070086600000000 ] - [ -0.0025479500000000, 0.0000000000000000, 0.0084083500000000 ] - [ -0.0023523000000000, -0.0000033000000000, 0.0075052600000000 ] - [ -0.0023352700000000, 0.0000000000000000, 0.0073238300000000 ] - [ -0.0023523000000000, 0.0000033000000000, 0.0075052600000000 ] - [ 0.0025561800000000, -0.0011388800000000, 0.0059851100000000 ] - [ 0.0025561800000000, 0.0011388800000000, 0.0059851100000000 ] - [ 0.0023071800000000, 0.0000294400000000, 0.0067216700000000 ] - [ 0.0023071800000000, -0.0000294400000000, 0.0067216700000000 ] - [ -0.0023865100000000, 0.0000000000000000, -0.0081483400000000 ] - [ -0.0021430000000000, -0.0008015500000000, -0.0079435000000000 ] - [ -0.0023875800000000, 0.0000000000000000, -0.0071697800000000 ] - [ -0.0021430000000000, 0.0008015500000000, -0.0079435000000000 ] - [ 0.0008369300000000, 0.0000000000000000, -0.0068654900000000 ] - [ 0.0007562100000000, 0.0001461900000000, -0.0067839400000000 ] - [ 0.0007112500000000, 0.0000000000000000, -0.0066207100000000 ] - [ 0.0007562100000000, -0.0001461900000000, -0.0067839400000000 ] - [ -0.0003661800000000, 0.0002740800000000, 0.0061842400000000 ] - [ -0.0003661800000000, -0.0002740800000000, 0.0061842400000000 ] - [ -0.0005711300000000, -0.0001372700000000, 0.0064673200000000 ] - [ -0.0005711300000000, 0.0001372700000000, 0.0064673200000000 ] - [ -0.0032893500000000, 0.0000000000000000, 0.0348027000000000 ] - [ 0.0004248700000000, 0.0010942400000000, 0.0069794100000000 ] - [ 0.0007389100000000, 0.0000000000000000, 0.0065866500000000 ] - [ 0.0004248700000000, -0.0010942400000000, 0.0069794100000000 ] - [ 0.0006913700000000, -0.0013169300000000, -0.0040316400000000 ] - [ 0.0006913700000000, 0.0013169300000000, -0.0040316400000000 ] - [ -0.0006746900000000, -0.0002039300000000, -0.0063616800000000 ] - [ -0.0006746900000000, 0.0002039300000000, -0.0063616800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0009416900000000, 0.0023931500000000, -0.0020690800000000 ] - [ 0.0009416900000000, -0.0023931500000000, -0.0020690800000000 ] - [ 0.0016348600000000, -0.0001275500000000, 0.0019041600000000 ] - [ 0.0016348600000000, 0.0001275500000000, 0.0019041600000000 ] - [ 0.0004572100000000, 0.0000000000000000, -0.0061005700000000 ] - [ -0.0016584100000000, 0.0002781100000000, -0.0021485500000000 ] - [ -0.0016718600000000, 0.0000000000000000, -0.0020527000000000 ] - [ -0.0016584100000000, -0.0002781100000000, -0.0021485500000000 ] - [ 0.0018089700000000, 0.0000081200000000, -0.0016935500000000 ] - [ 0.0018089700000000, -0.0000081200000000, -0.0016935500000000 ] - [ 0.0016790000000000, -0.0000450900000000, -0.0016830400000000 ] - [ 0.0016790000000000, 0.0000450900000000, -0.0016830400000000 ] - [ -0.0017594200000000, 0.0000000000000000, 0.0018567700000000 ] - [ -0.0017223100000000, 0.0000908500000000, 0.0017938400000000 ] - [ -0.0016811300000000, 0.0000000000000000, 0.0017603300000000 ] - [ -0.0017223100000000, -0.0000908500000000, 0.0017938400000000 ] - [ 0.0033389100000000, -0.0000556800000000, 0.0043802800000000 ] - [ 0.0033389100000000, 0.0000556800000000, 0.0043802800000000 ] - [ 0.0033337600000000, -0.0001840800000000, 0.0046387000000000 ] - [ 0.0033337600000000, 0.0001840800000000, 0.0046387000000000 ] - [ -0.0032159700000000, 0.0000000000000000, -0.0058324700000000 ] - [ -0.0035262200000000, -0.0000469700000000, -0.0057368000000000 ] - [ -0.0033314000000000, 0.0000000000000000, -0.0050834500000000 ] - [ -0.0035262200000000, 0.0000469700000000, -0.0057368000000000 ] - [ 0.0034606700000000, -0.0000119300000000, -0.0044356800000000 ] - [ 0.0034606700000000, 0.0000119300000000, -0.0044356800000000 ] - [ 0.0034188800000000, 0.0000028300000000, -0.0047730400000000 ] - [ 0.0034188800000000, -0.0000028300000000, -0.0047730400000000 ] - [ -0.0045617600000000, 0.0000000000000000, 0.0062458000000000 ] - [ -0.0032977400000000, -0.0000804900000000, 0.0053406800000000 ] - [ -0.0033828800000000, 0.0000000000000000, 0.0050135600000000 ] - [ -0.0032977400000000, 0.0000804900000000, 0.0053406800000000 ] - [ -0.0077405700000000, -0.0012251300000000, -0.0049124900000000 ] - [ -0.0077405700000000, 0.0012251300000000, -0.0049124900000000 ] - [ -0.0066115700000000, 0.0002219400000000, -0.0041883300000000 ] - [ -0.0066115700000000, -0.0002219400000000, -0.0041883300000000 ] - [ 0.0041480500000000, 0.0000000000000000, 0.0049128700000000 ] - [ 0.0063290700000000, -0.0003798100000000, 0.0036534300000000 ] - [ 0.0065250200000000, 0.0000000000000000, 0.0042750100000000 ] - [ 0.0063290700000000, 0.0003798100000000, 0.0036534300000000 ] - [ -0.0062859700000000, -0.0001210800000000, 0.0039881400000000 ] - [ -0.0062859700000000, 0.0001210800000000, 0.0039881400000000 ] - [ -0.0065666600000000, -0.0000077800000000, 0.0040637600000000 ] - [ -0.0065666600000000, 0.0000077800000000, 0.0040637600000000 ] - [ 0.0069544000000000, 0.0000000000000000, -0.0047766400000000 ] - [ 0.0066481700000000, -0.0002051800000000, -0.0045243100000000 ] - [ 0.0065639200000000, 0.0000000000000000, -0.0042380200000000 ] - [ 0.0066481700000000, 0.0002051800000000, -0.0045243100000000 ] - [ -0.0069897000000000, 0.0000000000000000, 0.0533250700000000 ] - [ -0.0012568400000000, -0.0001347800000000, 0.0017409100000000 ] - [ -0.0013510200000000, 0.0000000000000000, 0.0013784300000000 ] - [ -0.0012568400000000, 0.0001347800000000, 0.0017409100000000 ] - [ 0.0035087800000000, -0.0029624900000000, -0.0023753200000000 ] - [ 0.0035087800000000, 0.0029624900000000, -0.0023753200000000 ] - [ 0.0012853800000000, 0.0002510300000000, -0.0011315200000000 ] - [ 0.0012853800000000, -0.0002510300000000, -0.0011315200000000 ] - [ -0.0012252100000000, 0.0000000000000000, -0.0015116900000000 ] - [ -0.0012484900000000, -0.0000690400000000, -0.0014152000000000 ] - [ -0.0012844500000000, 0.0000000000000000, -0.0013518600000000 ] - [ -0.0012484900000000, 0.0000690400000000, -0.0014152000000000 ] - [ 0.0012778400000000, -0.0000219200000000, 0.0010223400000000 ] - [ 0.0012778400000000, 0.0000219200000000, 0.0010223400000000 ] - [ 0.0013108900000000, 0.0000404700000000, 0.0012076400000000 ] - [ 0.0013108900000000, -0.0000404700000000, 0.0012076400000000 ] - [ -0.0004288500000000, 0.0000000000000000, 0.0012617600000000 ] - [ -0.0008494600000000, -0.0002392400000000, 0.0008869100000000 ] - [ -0.0009158700000000, 0.0000000000000000, 0.0006273800000000 ] - [ -0.0008494600000000, 0.0002392400000000, 0.0008869100000000 ] - [ 0.0012893700000000, 0.0000321400000000, -0.0000157500000000 ] - [ 0.0012893700000000, -0.0000321400000000, -0.0000157500000000 ] - [ 0.0008991100000000, 0.0001112300000000, -0.0003770400000000 ] - [ 0.0008991100000000, -0.0001112300000000, -0.0003770400000000 ] - [ -0.0016168200000000, 0.0000000000000000, -0.0005882300000000 ] - [ -0.0013121700000000, -0.0003676400000000, -0.0003196500000000 ] - [ -0.0009601000000000, 0.0000000000000000, -0.0004936900000000 ] - [ -0.0013121700000000, 0.0003676400000000, -0.0003196500000000 ] - [ 0.0031108800000000, 0.0023282700000000, -0.0014224200000000 ] - [ 0.0031108800000000, -0.0023282700000000, -0.0014224200000000 ] - [ 0.0008528700000000, 0.0001369200000000, 0.0003992300000000 ] - [ 0.0008528700000000, -0.0001369200000000, 0.0003992300000000 ] - [ 0.0029190600000000, -0.0001631100000000, -0.0079187700000000 ] - [ 0.0029190600000000, 0.0001631100000000, -0.0079187700000000 ] - [ 0.0023686100000000, -0.0000069900000000, -0.0073440400000000 ] - [ 0.0023686100000000, 0.0000069900000000, -0.0073440400000000 ] - [ -0.0020688500000000, 0.0000000000000000, 0.0059428500000000 ] - [ -0.0022693000000000, 0.0000017400000000, 0.0068369300000000 ] - [ -0.0022877200000000, 0.0000000000000000, 0.0070194600000000 ] - [ -0.0022693000000000, -0.0000017400000000, 0.0068369300000000 ] - [ 0.0020616500000000, 0.0011513200000000, 0.0083732700000000 ] - [ 0.0020616500000000, -0.0011513200000000, 0.0083732700000000 ] - [ 0.0023108500000000, -0.0000340700000000, 0.0076258700000000 ] - [ 0.0023108500000000, 0.0000340700000000, 0.0076258700000000 ] - [ -0.0022332700000000, 0.0000000000000000, -0.0061799600000000 ] - [ -0.0024717600000000, 0.0008022800000000, -0.0063950800000000 ] - [ -0.0022307200000000, 0.0000000000000000, -0.0071768600000000 ] - [ -0.0024717600000000, -0.0008022800000000, -0.0063950800000000 ] - [ 0.0006067600000000, 0.0000000000000000, -0.0062405100000000 ] - [ 0.0006789100000000, -0.0001476900000000, -0.0063217500000000 ] - [ 0.0007232700000000, 0.0000000000000000, -0.0064802000000000 ] - [ 0.0006789100000000, 0.0001476900000000, -0.0063217500000000 ] - [ -0.0010727500000000, -0.0002719900000000, 0.0069253700000000 ] - [ -0.0010727500000000, 0.0002719900000000, 0.0069253700000000 ] - [ -0.0008712200000000, 0.0001342700000000, 0.0066435000000000 ] - [ -0.0008712200000000, -0.0001342700000000, 0.0066435000000000 ] - [ 0.0049376300000000, 0.0000000000000000, -0.0230147300000000 ] - [ 0.0010153000000000, -0.0011057200000000, 0.0061262700000000 ] - [ 0.0007074900000000, 0.0000000000000000, 0.0065252300000000 ] - [ 0.0010153000000000, 0.0011057200000000, 0.0061262700000000 ] - [ -0.0021665100000000, 0.0013387100000000, -0.0091182300000000 ] - [ -0.0021665100000000, -0.0013387100000000, -0.0091182300000000 ] - [ -0.0007688600000000, 0.0002068700000000, -0.0067431100000000 ] - [ -0.0007688600000000, -0.0002068700000000, -0.0067431100000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014942000000000, 0.0001033100000000, 0.0023532900000000 ] - [ 0.0014942000000000, -0.0001033100000000, 0.0023532900000000 ] - [ 0.0016047000000000, -0.0002594200000000, 0.0020395800000000 ] - [ 0.0016047000000000, 0.0002594200000000, 0.0020395800000000 ] - [ 0.0016836700000000, 0.0000000000000000, -0.0004232700000000 ] - [ -0.0017693700000000, -0.0004125800000000, -0.0019369100000000 ] - [ -0.0017436800000000, 0.0000000000000000, -0.0018292000000000 ] - [ -0.0017693700000000, 0.0004125800000000, -0.0019369100000000 ] - [ 0.0015223700000000, -0.0000638000000000, -0.0021046800000000 ] - [ 0.0015223700000000, 0.0000638000000000, -0.0021046800000000 ] - [ 0.0016815100000000, 0.0000611000000000, -0.0017758700000000 ] - [ 0.0016815100000000, -0.0000611000000000, -0.0017758700000000 ] - [ 0.0024302400000000, 0.0000000000000000, 0.0008669900000000 ] - [ -0.0015434400000000, 0.0003374800000000, 0.0021546800000000 ] - [ -0.0016371300000000, 0.0000000000000000, 0.0018525200000000 ] - [ -0.0015434400000000, -0.0003374800000000, 0.0021546800000000 ] - [ 0.0053582700000000, -0.0024771200000000, 0.0022984100000000 ] - [ 0.0053582700000000, 0.0024771200000000, 0.0022984100000000 ] - [ 0.0033917700000000, -0.0003075000000000, 0.0048114400000000 ] - [ 0.0033917700000000, 0.0003075000000000, 0.0048114400000000 ] - [ -0.0037908000000000, 0.0000000000000000, -0.0042728500000000 ] - [ -0.0036906800000000, -0.0004374500000000, -0.0045156100000000 ] - [ -0.0034546900000000, 0.0000000000000000, -0.0047927000000000 ] - [ -0.0036906800000000, 0.0004374500000000, -0.0045156100000000 ] - [ 0.0032021400000000, -0.0003352400000000, -0.0046141800000000 ] - [ 0.0032021400000000, 0.0003352400000000, -0.0046141800000000 ] - [ 0.0033102600000000, 0.0000790800000000, -0.0048866400000000 ] - [ 0.0033102600000000, -0.0000790800000000, -0.0048866400000000 ] - [ -0.0030798900000000, 0.0000000000000000, 0.0053550100000000 ] - [ -0.0031057400000000, 0.0001678300000000, 0.0050989300000000 ] - [ -0.0033003700000000, 0.0000000000000000, 0.0050249300000000 ] - [ -0.0031057400000000, -0.0001678300000000, 0.0050989300000000 ] - [ -0.0046880400000000, -0.0006461900000000, -0.0033832300000000 ] - [ -0.0046880400000000, 0.0006461900000000, -0.0033832300000000 ] - [ -0.0063717200000000, -0.0001250400000000, -0.0041597100000000 ] - [ -0.0063717200000000, 0.0001250400000000, -0.0041597100000000 ] - [ 0.0062337200000000, 0.0000000000000000, 0.0041701800000000 ] - [ 0.0062900900000000, -0.0000306500000000, 0.0041582500000000 ] - [ 0.0064161700000000, 0.0000000000000000, 0.0041933500000000 ] - [ 0.0062900900000000, 0.0000306500000000, 0.0041582500000000 ] - [ -0.0081719400000000, -0.0002756300000000, 0.0043491500000000 ] - [ -0.0081719400000000, 0.0002756300000000, 0.0043491500000000 ] - [ -0.0069199300000000, 0.0001649200000000, 0.0042582100000000 ] - [ -0.0069199300000000, -0.0001649200000000, 0.0042582100000000 ] - [ 0.0072114200000000, 0.0000000000000000, -0.0042768300000000 ] - [ 0.0070493600000000, 0.0000066600000000, -0.0041152500000000 ] - [ 0.0066800500000000, 0.0000000000000000, -0.0041649300000000 ] - [ 0.0070493600000000, -0.0000066600000000, -0.0041152500000000 ] - [ -0.0011542400000000, 0.0000000000000000, 0.0008123000000000 ] - [ -0.0011567300000000, -0.0000939000000000, 0.0012240000000000 ] - [ -0.0012629600000000, 0.0000000000000000, 0.0012847300000000 ] - [ -0.0011567300000000, 0.0000939000000000, 0.0012240000000000 ] - [ 0.0012615900000000, 0.0003944100000000, -0.0016709800000000 ] - [ 0.0012615900000000, -0.0003944100000000, -0.0016709800000000 ] - [ 0.0012640500000000, -0.0000306900000000, -0.0012711000000000 ] - [ 0.0012640500000000, 0.0000306900000000, -0.0012711000000000 ] - [ -0.0020154600000000, 0.0000000000000000, -0.0019815900000000 ] - [ -0.0016262800000000, 0.0003483400000000, -0.0016944700000000 ] - [ -0.0013433700000000, 0.0000000000000000, -0.0013384400000000 ] - [ -0.0016262800000000, -0.0003483400000000, -0.0016944700000000 ] - [ 0.0056576500000000, 0.0034739900000000, 0.0034615100000000 ] - [ 0.0056576500000000, -0.0034739900000000, 0.0034615100000000 ] - [ 0.0013596000000000, 0.0003630500000000, 0.0012273400000000 ] - [ 0.0013596000000000, -0.0003630500000000, 0.0012273400000000 ] - [ -0.0305339900000000, 0.0000000000000000, -0.0016460000000000 ] - [ -0.0025993200000000, 0.0000766000000000, 0.0004372000000000 ] - [ -0.0011734100000000, 0.0000000000000000, 0.0004778200000000 ] - [ -0.0025993200000000, -0.0000766000000000, 0.0004372000000000 ] - [ 0.0013986200000000, -0.0000003500000000, -0.0005472500000000 ] - [ 0.0013986200000000, 0.0000003500000000, -0.0005472500000000 ] - [ 0.0011601800000000, -0.0000379100000000, -0.0005061900000000 ] - [ 0.0011601800000000, 0.0000379100000000, -0.0005061900000000 ] - [ 0.0009149000000000, 0.0000000000000000, 0.0000539900000000 ] - [ -0.0004565900000000, -0.0000173600000000, -0.0005438500000000 ] - [ -0.0007411000000000, 0.0000000000000000, -0.0005414700000000 ] - [ -0.0004565900000000, 0.0000173600000000, -0.0005438500000000 ] - [ 0.0005472800000000, 0.0000542400000000, 0.0004948700000000 ] - [ 0.0005472800000000, -0.0000542400000000, 0.0004948700000000 ] - [ 0.0007092700000000, 0.0000118400000000, 0.0004516000000000 ] - [ 0.0007092700000000, -0.0000118400000000, 0.0004516000000000 ] - [ 0.0007448900000000, 0.0019342200000000, -0.0088406300000000 ] - [ 0.0007448900000000, -0.0019342200000000, -0.0088406300000000 ] - [ 0.0021004000000000, -0.0002366500000000, -0.0073755000000000 ] - [ 0.0021004000000000, 0.0002366500000000, -0.0073755000000000 ] - [ -0.0020793200000000, 0.0000000000000000, 0.0071319400000000 ] - [ -0.0022164100000000, -0.0003136100000000, 0.0070810000000000 ] - [ -0.0022113400000000, 0.0000000000000000, 0.0071278500000000 ] - [ -0.0022164100000000, 0.0003136100000000, 0.0070810000000000 ] - [ 0.0044173200000000, -0.0021160700000000, 0.0058772800000000 ] - [ 0.0044173200000000, 0.0021160700000000, 0.0058772800000000 ] - [ 0.0026311200000000, 0.0002873900000000, 0.0071953900000000 ] - [ 0.0026311200000000, -0.0002873900000000, 0.0071953900000000 ] - [ -0.0018374700000000, 0.0000000000000000, -0.0094977900000000 ] - [ -0.0021110500000000, 0.0010876700000000, -0.0080374600000000 ] - [ -0.0023982300000000, 0.0000000000000000, -0.0073169100000000 ] - [ -0.0021110500000000, -0.0010876700000000, -0.0080374600000000 ] - [ 0.0062200700000000, 0.0000000000000000, -0.0053190000000000 ] - [ 0.0021089700000000, -0.0012808900000000, -0.0069283700000000 ] - [ 0.0009238000000000, 0.0000000000000000, -0.0065555900000000 ] - [ 0.0021089700000000, 0.0012808900000000, -0.0069283700000000 ] - [ -0.0008447400000000, 0.0000803100000000, 0.0084247800000000 ] - [ -0.0008447400000000, -0.0000803100000000, 0.0084247800000000 ] - [ -0.0009424100000000, -0.0000860600000000, 0.0067495800000000 ] - [ -0.0009424100000000, 0.0000860600000000, 0.0067495800000000 ] - [ 0.0011101800000000, 0.0000000000000000, 0.0111138200000000 ] - [ 0.0006612200000000, 0.0003532000000000, 0.0068639000000000 ] - [ 0.0006848400000000, 0.0000000000000000, 0.0065845500000000 ] - [ 0.0006612200000000, -0.0003532000000000, 0.0068639000000000 ] - [ -0.0005207000000000, -0.0000723100000000, -0.0065050400000000 ] - [ -0.0005207000000000, 0.0000723100000000, -0.0065050400000000 ] - [ -0.0005675500000000, 0.0000418700000000, -0.0066441900000000 ] - [ -0.0005675500000000, -0.0000418700000000, -0.0066441900000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018356900000000, -0.0000982000000000, 0.0011824700000000 ] - [ 0.0018356900000000, 0.0000982000000000, 0.0011824700000000 ] - [ 0.0017292000000000, 0.0002580800000000, 0.0014819200000000 ] - [ 0.0017292000000000, -0.0002580800000000, 0.0014819200000000 ] - [ -0.0047534100000000, 0.0000000000000000, -0.0030498000000000 ] - [ -0.0015504800000000, 0.0004102000000000, -0.0015964100000000 ] - [ -0.0015794400000000, 0.0000000000000000, -0.0016980100000000 ] - [ -0.0015504800000000, -0.0004102000000000, -0.0015964100000000 ] - [ 0.0018051600000000, 0.0000662700000000, -0.0014219000000000 ] - [ 0.0018051600000000, -0.0000662700000000, -0.0014219000000000 ] - [ 0.0016469000000000, -0.0000534300000000, -0.0017577300000000 ] - [ 0.0016469000000000, 0.0000534300000000, -0.0017577300000000 ] - [ -0.0059577600000000, 0.0000000000000000, 0.0027859100000000 ] - [ -0.0017849200000000, -0.0003388500000000, 0.0013884300000000 ] - [ -0.0016966900000000, 0.0000000000000000, 0.0016983300000000 ] - [ -0.0017849200000000, 0.0003388500000000, 0.0013884300000000 ] - [ 0.0013932000000000, 0.0024280800000000, 0.0074114600000000 ] - [ 0.0013932000000000, -0.0024280800000000, 0.0074114600000000 ] - [ 0.0033413600000000, 0.0003018600000000, 0.0049583700000000 ] - [ 0.0033413600000000, -0.0003018600000000, 0.0049583700000000 ] - [ -0.0029416600000000, 0.0000000000000000, -0.0054965400000000 ] - [ -0.0030472200000000, 0.0004315800000000, -0.0052470300000000 ] - [ -0.0032783400000000, 0.0000000000000000, -0.0049760900000000 ] - [ -0.0030472200000000, -0.0004315800000000, -0.0052470300000000 ] - [ 0.0035380300000000, 0.0003344800000000, -0.0051555900000000 ] - [ 0.0035380300000000, -0.0003344800000000, -0.0051555900000000 ] - [ 0.0034221800000000, -0.0000648800000000, -0.0048843800000000 ] - [ 0.0034221800000000, 0.0000648800000000, -0.0048843800000000 ] - [ -0.0036619100000000, 0.0000000000000000, 0.0044029700000000 ] - [ -0.0036262200000000, -0.0001669500000000, 0.0046602100000000 ] - [ -0.0034371700000000, 0.0000000000000000, 0.0047433700000000 ] - [ -0.0036262200000000, 0.0001669500000000, 0.0046602100000000 ] - [ -0.0083752200000000, 0.0006508800000000, -0.0049189300000000 ] - [ -0.0083752200000000, -0.0006508800000000, -0.0049189300000000 ] - [ -0.0066899100000000, 0.0001232900000000, -0.0041429000000000 ] - [ -0.0066899100000000, -0.0001232900000000, -0.0041429000000000 ] - [ 0.0068264200000000, 0.0000000000000000, 0.0041457000000000 ] - [ 0.0067637600000000, 0.0000300300000000, 0.0041499700000000 ] - [ 0.0066424000000000, 0.0000000000000000, 0.0041133200000000 ] - [ 0.0067637600000000, -0.0000300300000000, 0.0041499700000000 ] - [ -0.0048922600000000, 0.0002754900000000, 0.0039655700000000 ] - [ -0.0048922600000000, -0.0002754900000000, 0.0039655700000000 ] - [ -0.0061451300000000, -0.0001673600000000, 0.0040587200000000 ] - [ -0.0061451300000000, 0.0001673600000000, 0.0040587200000000 ] - [ 0.0058493600000000, 0.0000000000000000, -0.0040340900000000 ] - [ 0.0060103700000000, -0.0000104800000000, -0.0041875400000000 ] - [ 0.0063756100000000, 0.0000000000000000, -0.0041470800000000 ] - [ 0.0060103700000000, 0.0000104800000000, -0.0041875400000000 ] - [ -0.0014079800000000, 0.0000000000000000, 0.0017040000000000 ] - [ -0.0014031200000000, 0.0001032200000000, 0.0012950900000000 ] - [ -0.0012946900000000, 0.0000000000000000, 0.0012309800000000 ] - [ -0.0014031200000000, -0.0001032200000000, 0.0012950900000000 ] - [ 0.0013077600000000, -0.0003893700000000, -0.0008535500000000 ] - [ 0.0013077600000000, 0.0003893700000000, -0.0008535500000000 ] - [ 0.0013053100000000, 0.0000405500000000, -0.0012399100000000 ] - [ 0.0013053100000000, -0.0000405500000000, -0.0012399100000000 ] - [ -0.0005492200000000, 0.0000000000000000, -0.0005356300000000 ] - [ -0.0009396900000000, -0.0003480900000000, -0.0008295200000000 ] - [ -0.0012218700000000, 0.0000000000000000, -0.0011865500000000 ] - [ -0.0009396900000000, 0.0003480900000000, -0.0008295200000000 ] - [ -0.0032009600000000, -0.0036013900000000, -0.0010345500000000 ] - [ -0.0032009600000000, 0.0036013900000000, -0.0010345500000000 ] - [ 0.0012082200000000, -0.0003697300000000, 0.0012880600000000 ] - [ 0.0012082200000000, 0.0003697300000000, 0.0012880600000000 ] - [ 0.0290003700000000, 0.0000000000000000, 0.0027126400000000 ] - [ 0.0008457800000000, -0.0001084900000000, 0.0005461400000000 ] - [ -0.0005806200000000, 0.0000000000000000, 0.0004756900000000 ] - [ 0.0008457800000000, 0.0001084900000000, 0.0005461400000000 ] - [ 0.0003490400000000, 0.0000307600000000, -0.0004466600000000 ] - [ 0.0003490400000000, -0.0000307600000000, -0.0004466600000000 ] - [ 0.0005949300000000, 0.0000426500000000, -0.0004738400000000 ] - [ 0.0005949300000000, -0.0000426500000000, -0.0004738400000000 ] - [ -0.0027090500000000, 0.0000000000000000, -0.0010323100000000 ] - [ -0.0012765200000000, 0.0000078600000000, -0.0004538400000000 ] - [ -0.0010209400000000, 0.0000000000000000, -0.0004497700000000 ] - [ -0.0012765200000000, -0.0000078600000000, -0.0004538400000000 ] - [ 0.0012296000000000, -0.0000570700000000, 0.0005124100000000 ] - [ 0.0012296000000000, 0.0000570700000000, 0.0005124100000000 ] - [ 0.0010346100000000, -0.0000321500000000, 0.0005415200000000 ] - [ 0.0010346100000000, 0.0000321500000000, 0.0005415200000000 ] - [ 0.0038899900000000, -0.0019465100000000, -0.0055053900000000 ] - [ 0.0038899900000000, 0.0019465100000000, -0.0055053900000000 ] - [ 0.0025280600000000, 0.0002359800000000, -0.0069839100000000 ] - [ 0.0025280600000000, -0.0002359800000000, -0.0069839100000000 ] - [ -0.0025430300000000, 0.0000000000000000, 0.0072190000000000 ] - [ -0.0024166700000000, 0.0003120800000000, 0.0072765600000000 ] - [ -0.0024188500000000, 0.0000000000000000, 0.0072263200000000 ] - [ -0.0024166700000000, -0.0003120800000000, 0.0072765600000000 ] - [ 0.0002264600000000, 0.0020958600000000, 0.0084609400000000 ] - [ 0.0002264600000000, -0.0020958600000000, 0.0084609400000000 ] - [ 0.0019961800000000, -0.0002879700000000, 0.0071596000000000 ] - [ 0.0019961800000000, 0.0002879700000000, 0.0071596000000000 ] - [ -0.0027840400000000, 0.0000000000000000, -0.0048637600000000 ] - [ -0.0025168900000000, -0.0010911200000000, -0.0063144000000000 ] - [ -0.0022293400000000, 0.0000000000000000, -0.0070408500000000 ] - [ -0.0025168900000000, 0.0010911200000000, -0.0063144000000000 ] - [ -0.0048592200000000, 0.0000000000000000, -0.0078016200000000 ] - [ -0.0006681900000000, 0.0012826300000000, -0.0061770800000000 ] - [ 0.0005206800000000, 0.0000000000000000, -0.0065435500000000 ] - [ -0.0006681900000000, -0.0012826300000000, -0.0061770800000000 ] - [ -0.0006088800000000, -0.0000803100000000, 0.0046774900000000 ] - [ -0.0006088800000000, 0.0000803100000000, 0.0046774900000000 ] - [ -0.0005069600000000, 0.0000890600000000, 0.0063555800000000 ] - [ -0.0005069600000000, -0.0000890600000000, 0.0063555800000000 ] - [ 0.0003311500000000, 0.0000000000000000, 0.0020279500000000 ] - [ 0.0007747800000000, -0.0003623300000000, 0.0062396400000000 ] - [ 0.0007671000000000, 0.0000000000000000, 0.0065178800000000 ] - [ 0.0007747800000000, 0.0003623300000000, 0.0062396400000000 ] - [ -0.0009314500000000, 0.0000747400000000, -0.0066010000000000 ] - [ -0.0009314500000000, -0.0000747400000000, -0.0066010000000000 ] - [ -0.0008898200000000, -0.0000411900000000, -0.0064583100000000 ] - [ -0.0008898200000000, 0.0000411900000000, -0.0064583100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018311000000000, 0.0003147900000000, 0.0013208000000000 ] - [ 0.0015207000000000, 0.0003125100000000, 0.0022094700000000 ] - [ 0.0015833600000000, -0.0004588700000000, 0.0019550100000000 ] - [ 0.0017633200000000, -0.0004600300000000, 0.0015711300000000 ] - [ -0.0016723300000000, 0.0015842100000000, -0.0017617100000000 ] - [ -0.0021012200000000, -0.0001439400000000, -0.0017454800000000 ] - [ -0.0016790900000000, -0.0002701500000000, -0.0017676300000000 ] - [ -0.0012552500000000, -0.0001480100000000, -0.0017843300000000 ] - [ 0.0015248300000000, 0.0001763900000000, -0.0019994200000000 ] - [ 0.0018227200000000, 0.0001821000000000, -0.0015297100000000 ] - [ 0.0017443900000000, -0.0002182300000000, -0.0016565000000000 ] - [ 0.0016083500000000, -0.0002155500000000, -0.0018764400000000 ] - [ -0.0016768700000000, 0.0016037500000000, 0.0017627500000000 ] - [ -0.0013699800000000, -0.0001713300000000, 0.0013894500000000 ] - [ -0.0016695100000000, -0.0002413100000000, 0.0017606000000000 ] - [ -0.0019728800000000, -0.0001699700000000, 0.0021364600000000 ] - [ 0.0011717500000000, 0.0053577600000000, 0.0084713900000000 ] - [ 0.0056544200000000, 0.0054603900000000, 0.0012152800000000 ] - [ 0.0032042300000000, -0.0006723500000000, 0.0051302900000000 ] - [ 0.0035339100000000, -0.0006735400000000, 0.0047067500000000 ] - [ -0.0033762900000000, 0.0009180800000000, -0.0049113200000000 ] - [ -0.0036582800000000, -0.0002185800000000, -0.0048623900000000 ] - [ -0.0033718700000000, -0.0003643100000000, -0.0049083300000000 ] - [ -0.0030877700000000, -0.0002190200000000, -0.0049598400000000 ] - [ 0.0033270500000000, 0.0001649300000000, -0.0047816600000000 ] - [ 0.0034147300000000, 0.0001685000000000, -0.0050410500000000 ] - [ 0.0034144400000000, -0.0002401500000000, -0.0049947500000000 ] - [ 0.0033304200000000, -0.0002361800000000, -0.0048226800000000 ] - [ -0.0033710000000000, 0.0006126700000000, 0.0049120400000000 ] - [ -0.0031976500000000, -0.0001042000000000, 0.0046907600000000 ] - [ -0.0033685800000000, -0.0002934100000000, 0.0049119800000000 ] - [ -0.0035525400000000, -0.0001062400000000, 0.0051363200000000 ] - [ -0.0069619400000000, 0.0044960500000000, -0.0080568400000000 ] - [ -0.0060693600000000, 0.0045895700000000, -0.0001639300000000 ] - [ -0.0065894400000000, -0.0007624700000000, -0.0043862700000000 ] - [ -0.0064733200000000, -0.0007614500000000, -0.0039868800000000 ] - [ 0.0065319600000000, 0.0002747600000000, 0.0041826200000000 ] - [ 0.0065527000000000, 0.0000297400000000, 0.0041951700000000 ] - [ 0.0065306300000000, -0.0002544800000000, 0.0041832700000000 ] - [ 0.0065122200000000, 0.0000314000000000, 0.0041715300000000 ] - [ -0.0066238600000000, 0.0004686300000000, 0.0043124900000000 ] - [ -0.0064357300000000, 0.0004698100000000, 0.0040552800000000 ] - [ -0.0064334200000000, -0.0004581600000000, 0.0041510100000000 ] - [ -0.0066287100000000, -0.0004595800000000, 0.0042146300000000 ] - [ 0.0065331800000000, 0.0007841500000000, -0.0041808000000000 ] - [ 0.0066072200000000, -0.0002123400000000, -0.0038889800000000 ] - [ 0.0065311900000000, -0.0002670800000000, -0.0041809200000000 ] - [ 0.0064564200000000, -0.0002129100000000, -0.0044737100000000 ] - [ -0.0012931400000000, 0.0005165400000000, 0.0012820800000000 ] - [ -0.0014692000000000, -0.0000861900000000, 0.0010447500000000 ] - [ -0.0012976600000000, -0.0002267100000000, 0.0012836200000000 ] - [ -0.0011206800000000, -0.0000864500000000, 0.0015184300000000 ] - [ 0.0015324000000000, 0.0003577600000000, -0.0013085900000000 ] - [ 0.0010558100000000, 0.0003512400000000, -0.0012549300000000 ] - [ 0.0011418400000000, -0.0005480800000000, -0.0013902300000000 ] - [ 0.0014481700000000, -0.0005470400000000, -0.0011725900000000 ] - [ -0.0012926900000000, 0.0009966800000000, -0.0012795400000000 ] - [ -0.0011163900000000, -0.0002583000000000, -0.0009183100000000 ] - [ -0.0012927200000000, -0.0003052300000000, -0.0012803700000000 ] - [ -0.0014748200000000, -0.0002576800000000, -0.0016436400000000 ] - [ 0.0046871900000000, 0.0052619700000000, 0.0035865800000000 ] - [ -0.0022225000000000, 0.0053574400000000, -0.0011180700000000 ] - [ 0.0014940500000000, -0.0006172800000000, 0.0014250500000000 ] - [ 0.0011036000000000, -0.0006160600000000, 0.0011468700000000 ] - [ -0.0008723800000000, -0.0406048900000000, 0.0005801900000000 ] - [ -0.0009809600000000, 0.0063442700000000, 0.0003669000000000 ] - [ -0.0008945000000000, 0.0005648300000000, 0.0005008300000000 ] - [ -0.0007928400000000, 0.0062570100000000, 0.0006265700000000 ] - [ 0.0008723200000000, -0.0002824600000000, -0.0004809900000000 ] - [ 0.0009058600000000, -0.0002890500000000, -0.0005298100000000 ] - [ 0.0008480100000000, 0.0001402900000000, -0.0005941500000000 ] - [ 0.0009261700000000, 0.0001411600000000, -0.0004126400000000 ] - [ -0.0008996700000000, 0.0000830400000000, -0.0005067300000000 ] - [ -0.0008788200000000, 0.0001061000000000, -0.0003556800000000 ] - [ -0.0008976900000000, 0.0004015900000000, -0.0005032000000000 ] - [ -0.0009087500000000, 0.0001089500000000, -0.0006479400000000 ] - [ 0.0009457800000000, -0.0003287200000000, 0.0004565400000000 ] - [ 0.0008309800000000, -0.0003223400000000, 0.0005474800000000 ] - [ 0.0009031200000000, 0.0001322900000000, 0.0004831600000000 ] - [ 0.0008696000000000, 0.0001247300000000, 0.0005221800000000 ] - [ 0.0041387400000000, -0.0005896000000000, -0.0080354200000000 ] - [ 0.0004530200000000, -0.0005853800000000, -0.0063372700000000 ] - [ 0.0022414300000000, 0.0005110400000000, -0.0070117000000000 ] - [ 0.0023662200000000, 0.0005108300000000, -0.0073545300000000 ] - [ -0.0023007000000000, -0.0004407500000000, 0.0071821600000000 ] - [ -0.0024508800000000, 0.0000521700000000, 0.0072291900000000 ] - [ -0.0022943100000000, 0.0004516700000000, 0.0071839900000000 ] - [ -0.0021299800000000, 0.0000508100000000, 0.0071397600000000 ] - [ 0.0007281000000000, -0.0007821500000000, 0.0066101500000000 ] - [ 0.0038763800000000, -0.0007952100000000, 0.0077587400000000 ] - [ 0.0023407300000000, 0.0005312000000000, 0.0070896200000000 ] - [ 0.0022566600000000, 0.0005340900000000, 0.0072804300000000 ] - [ -0.0023027300000000, -0.0036184300000000, -0.0071796800000000 ] - [ -0.0018920100000000, 0.0013529200000000, -0.0082920800000000 ] - [ -0.0023069500000000, 0.0008122400000000, -0.0071863000000000 ] - [ -0.0027071500000000, 0.0013589800000000, -0.0060748200000000 ] - [ 0.0007284400000000, -0.0034592200000000, -0.0065097600000000 ] - [ -0.0002666300000000, 0.0011530300000000, -0.0063197100000000 ] - [ 0.0007297900000000, 0.0007516200000000, -0.0065226900000000 ] - [ 0.0017158100000000, 0.0011509200000000, -0.0067308200000000 ] - [ -0.0003795100000000, -0.0005200800000000, 0.0082455600000000 ] - [ -0.0010631800000000, -0.0005127100000000, 0.0048019800000000 ] - [ -0.0007526000000000, 0.0004834900000000, 0.0063826200000000 ] - [ -0.0006979800000000, 0.0004758200000000, 0.0066650200000000 ] - [ 0.0007376800000000, -0.0036543900000000, 0.0065123300000000 ] - [ 0.0019428200000000, 0.0015100600000000, 0.0072541100000000 ] - [ 0.0007286900000000, 0.0008167400000000, 0.0065233400000000 ] - [ -0.0004849000000000, 0.0015121900000000, 0.0057978000000000 ] - [ -0.0007848900000000, -0.0002770200000000, -0.0064776600000000 ] - [ -0.0006682500000000, -0.0002824100000000, -0.0065769400000000 ] - [ -0.0006352600000000, 0.0003185900000000, -0.0064866200000000 ] - [ -0.0008344900000000, 0.0003232000000000, -0.0065595000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0020872400000000, -0.0001770400000000, 0.0006625600000000 ] - [ 0.0020872400000000, 0.0001770400000000, 0.0006625600000000 ] - [ 0.0018448600000000, 0.0002451900000000, 0.0012451800000000 ] - [ 0.0018448600000000, -0.0002451900000000, 0.0012451800000000 ] - [ -0.0014376400000000, 0.0000000000000000, 0.0003921100000000 ] - [ -0.0018879300000000, -0.0000092900000000, -0.0009427400000000 ] - [ -0.0017429400000000, 0.0000000000000000, -0.0014739800000000 ] - [ -0.0018879300000000, 0.0000092900000000, -0.0009427400000000 ] - [ 0.0014797400000000, 0.0000309500000000, -0.0023472400000000 ] - [ 0.0014797400000000, -0.0000309500000000, -0.0023472400000000 ] - [ 0.0016199800000000, -0.0000360500000000, -0.0021121600000000 ] - [ 0.0016199800000000, 0.0000360500000000, -0.0021121600000000 ] - [ -0.0028521400000000, 0.0000000000000000, 0.0043395700000000 ] - [ -0.0012846000000000, -0.0002793000000000, 0.0024034300000000 ] - [ -0.0015603400000000, 0.0000000000000000, 0.0019789200000000 ] - [ -0.0012846000000000, 0.0002793000000000, 0.0024034300000000 ] - [ 0.0011743200000000, 0.0039622100000000, 0.0091663100000000 ] - [ 0.0011743200000000, -0.0039622100000000, 0.0091663100000000 ] - [ 0.0033939600000000, 0.0003447200000000, 0.0049921000000000 ] - [ 0.0033939600000000, -0.0003447200000000, 0.0049921000000000 ] - [ -0.0029162000000000, 0.0000000000000000, -0.0047013800000000 ] - [ -0.0029806200000000, 0.0003803400000000, -0.0047748900000000 ] - [ -0.0033673500000000, 0.0000000000000000, -0.0047930100000000 ] - [ -0.0029806200000000, -0.0003803400000000, -0.0047748900000000 ] - [ 0.0035139500000000, 0.0002611900000000, -0.0054540000000000 ] - [ 0.0035139500000000, -0.0002611900000000, -0.0054540000000000 ] - [ 0.0033682600000000, -0.0000599600000000, -0.0049571600000000 ] - [ 0.0033682600000000, 0.0000599600000000, -0.0049571600000000 ] - [ -0.0031166700000000, 0.0000000000000000, 0.0043332900000000 ] - [ -0.0032210400000000, -0.0004050200000000, 0.0044886500000000 ] - [ -0.0033209100000000, 0.0000000000000000, 0.0048019800000000 ] - [ -0.0032210400000000, 0.0004050200000000, 0.0044886500000000 ] - [ -0.0058493100000000, -0.0043236200000000, 0.0017761900000000 ] - [ -0.0058493100000000, 0.0043236200000000, 0.0017761900000000 ] - [ -0.0065472600000000, -0.0005102700000000, -0.0040399700000000 ] - [ -0.0065472600000000, 0.0005102700000000, -0.0040399700000000 ] - [ 0.0065584400000000, 0.0000000000000000, 0.0038562200000000 ] - [ 0.0065602600000000, -0.0000551700000000, 0.0038793600000000 ] - [ 0.0065363800000000, 0.0000000000000000, 0.0039972200000000 ] - [ 0.0065602600000000, 0.0000551700000000, 0.0038793600000000 ] - [ -0.0066441500000000, 0.0002157300000000, 0.0047158400000000 ] - [ -0.0066441500000000, -0.0002157300000000, 0.0047158400000000 ] - [ -0.0067088300000000, 0.0001237600000000, 0.0044541000000000 ] - [ -0.0067088300000000, -0.0001237600000000, 0.0044541000000000 ] - [ 0.0063375600000000, 0.0000000000000000, -0.0049838800000000 ] - [ 0.0064068200000000, 0.0003222100000000, -0.0044959800000000 ] - [ 0.0065057700000000, 0.0000000000000000, -0.0042416900000000 ] - [ 0.0064068200000000, -0.0003222100000000, -0.0044959800000000 ] - [ -0.0015293900000000, 0.0000000000000000, 0.0004830200000000 ] - [ -0.0013879800000000, -0.0000879100000000, 0.0008608300000000 ] - [ -0.0012807500000000, 0.0000000000000000, 0.0011184500000000 ] - [ -0.0013879800000000, 0.0000879100000000, 0.0008608300000000 ] - [ 0.0005444300000000, 0.0003187000000000, -0.0017340200000000 ] - [ 0.0005444300000000, -0.0003187000000000, -0.0017340200000000 ] - [ 0.0009765400000000, -0.0002886200000000, -0.0013689300000000 ] - [ 0.0009765400000000, 0.0002886200000000, -0.0013689300000000 ] - [ -0.0015770500000000, 0.0000000000000000, -0.0011654400000000 ] - [ -0.0013476500000000, 0.0002226700000000, -0.0014358300000000 ] - [ -0.0013295000000000, 0.0000000000000000, -0.0012661600000000 ] - [ -0.0013476500000000, -0.0002226700000000, -0.0014358300000000 ] - [ 0.0034774200000000, 0.0025531000000000, 0.0031687000000000 ] - [ 0.0034774200000000, -0.0025531000000000, 0.0031687000000000 ] - [ 0.0013036500000000, 0.0002047400000000, 0.0013524000000000 ] - [ 0.0013036500000000, -0.0002047400000000, 0.0013524000000000 ] - [ -0.0031514800000000, 0.0000000000000000, -0.0322516400000000 ] - [ -0.0009382700000000, 0.0001180700000000, -0.0017545900000000 ] - [ -0.0008836000000000, 0.0000000000000000, 0.0000435900000000 ] - [ -0.0009382700000000, -0.0001180700000000, -0.0017545900000000 ] - [ 0.0008369200000000, 0.0000403200000000, -0.0002113900000000 ] - [ 0.0008369200000000, -0.0000403200000000, -0.0002113900000000 ] - [ 0.0008742400000000, -0.0000884300000000, -0.0002509200000000 ] - [ 0.0008742400000000, 0.0000884300000000, -0.0002509200000000 ] - [ -0.0014559800000000, 0.0000000000000000, 0.0000501800000000 ] - [ -0.0008394600000000, 0.0001426400000000, -0.0007516400000000 ] - [ -0.0008401800000000, 0.0000000000000000, -0.0007024100000000 ] - [ -0.0008394600000000, -0.0001426400000000, -0.0007516400000000 ] - [ 0.0009042400000000, 0.0000471800000000, 0.0012287200000000 ] - [ 0.0009042400000000, -0.0000471800000000, 0.0012287200000000 ] - [ 0.0009198200000000, 0.0000129300000000, 0.0007997000000000 ] - [ 0.0009198200000000, -0.0000129300000000, 0.0007997000000000 ] - [ 0.0005127200000000, -0.0011034900000000, -0.0057328700000000 ] - [ 0.0005127200000000, 0.0011034900000000, -0.0057328700000000 ] - [ 0.0020805600000000, 0.0002028500000000, -0.0072330300000000 ] - [ 0.0020805600000000, -0.0002028500000000, -0.0072330300000000 ] - [ -0.0024828200000000, 0.0000000000000000, 0.0078712800000000 ] - [ -0.0024115900000000, 0.0001913000000000, 0.0076869200000000 ] - [ -0.0023314800000000, 0.0000000000000000, 0.0073791900000000 ] - [ -0.0024115900000000, -0.0001913000000000, 0.0076869200000000 ] - [ 0.0008275000000000, -0.0005285100000000, 0.0055108900000000 ] - [ 0.0008275000000000, 0.0005285100000000, 0.0055108900000000 ] - [ 0.0023725700000000, -0.0000384800000000, 0.0067399200000000 ] - [ 0.0023725700000000, 0.0000384800000000, 0.0067399200000000 ] - [ -0.0041469000000000, 0.0000000000000000, -0.0038023300000000 ] - [ -0.0027365500000000, -0.0013896400000000, -0.0058063400000000 ] - [ -0.0023922600000000, 0.0000000000000000, -0.0069887400000000 ] - [ -0.0027365500000000, 0.0013896400000000, -0.0058063400000000 ] - [ 0.0022423100000000, 0.0000000000000000, -0.0091284600000000 ] - [ 0.0012921900000000, -0.0007644500000000, -0.0073204400000000 ] - [ 0.0007451400000000, 0.0000000000000000, -0.0067428300000000 ] - [ 0.0012921900000000, 0.0007644500000000, -0.0073204400000000 ] - [ -0.0000199400000000, 0.0003701900000000, 0.0077310500000000 ] - [ -0.0000199400000000, -0.0003701900000000, 0.0077310500000000 ] - [ -0.0005858800000000, -0.0002736700000000, 0.0066578400000000 ] - [ -0.0005858800000000, 0.0002736700000000, 0.0066578400000000 ] - [ 0.0059864500000000, 0.0000000000000000, 0.0107195600000000 ] - [ 0.0023988900000000, 0.0017764100000000, 0.0070441600000000 ] - [ 0.0010501300000000, 0.0000000000000000, 0.0066286400000000 ] - [ 0.0023988900000000, -0.0017764100000000, 0.0070441600000000 ] - [ -0.0007755900000000, -0.0001685700000000, -0.0055936100000000 ] - [ -0.0007755900000000, 0.0001685700000000, -0.0055936100000000 ] - [ -0.0007277300000000, 0.0001580600000000, -0.0061227800000000 ] - [ -0.0007277300000000, -0.0001580600000000, -0.0061227800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0012452600000000, 0.0001817900000000, 0.0028702500000000 ] - [ 0.0012452600000000, -0.0001817900000000, 0.0028702500000000 ] - [ 0.0014904600000000, -0.0002453800000000, 0.0022845800000000 ] - [ 0.0014904600000000, 0.0002453800000000, 0.0022845800000000 ] - [ -0.0018891900000000, 0.0000000000000000, -0.0039185500000000 ] - [ -0.0014422800000000, 0.0000093700000000, -0.0025892500000000 ] - [ -0.0015843400000000, 0.0000000000000000, -0.0020577700000000 ] - [ -0.0014422800000000, -0.0000093700000000, -0.0025892500000000 ] - [ 0.0018508300000000, -0.0000309100000000, -0.0011916600000000 ] - [ 0.0018508300000000, 0.0000309100000000, -0.0011916600000000 ] - [ 0.0017129400000000, 0.0000351300000000, -0.0014231600000000 ] - [ 0.0017129400000000, -0.0000351300000000, -0.0014231600000000 ] - [ -0.0005354400000000, 0.0000000000000000, -0.0007601100000000 ] - [ -0.0020446100000000, 0.0002781500000000, 0.0011382500000000 ] - [ -0.0017755100000000, 0.0000000000000000, 0.0015652000000000 ] - [ -0.0020446100000000, -0.0002781500000000, 0.0011382500000000 ] - [ 0.0056447100000000, -0.0040932000000000, 0.0004955700000000 ] - [ 0.0056447100000000, 0.0040932000000000, 0.0004955700000000 ] - [ 0.0033378500000000, -0.0003498900000000, 0.0047813000000000 ] - [ 0.0033378500000000, 0.0003498900000000, 0.0047813000000000 ] - [ -0.0038137600000000, 0.0000000000000000, -0.0050738500000000 ] - [ -0.0037497800000000, -0.0003790900000000, -0.0049987400000000 ] - [ -0.0033625500000000, 0.0000000000000000, -0.0049799700000000 ] - [ -0.0037497800000000, 0.0003790900000000, -0.0049987400000000 ] - [ 0.0032195100000000, -0.0002638600000000, -0.0043199400000000 ] - [ 0.0032195100000000, 0.0002638600000000, -0.0043199400000000 ] - [ 0.0033586100000000, 0.0000611800000000, -0.0048194900000000 ] - [ 0.0033586100000000, -0.0000611800000000, -0.0048194900000000 ] - [ -0.0036132100000000, 0.0000000000000000, 0.0054418500000000 ] - [ -0.0035075400000000, 0.0004038300000000, 0.0052831000000000 ] - [ -0.0034070200000000, 0.0000000000000000, 0.0049723400000000 ] - [ -0.0035075400000000, -0.0004038300000000, 0.0052831000000000 ] - [ -0.0071634400000000, 0.0041534400000000, -0.0099148000000000 ] - [ -0.0071634400000000, -0.0041534400000000, -0.0099148000000000 ] - [ -0.0065088700000000, 0.0005050500000000, -0.0042728600000000 ] - [ -0.0065088700000000, -0.0005050500000000, -0.0042728600000000 ] - [ 0.0064950400000000, 0.0000000000000000, 0.0044626100000000 ] - [ 0.0064942000000000, 0.0000522500000000, 0.0044348200000000 ] - [ 0.0065176400000000, 0.0000000000000000, 0.0043199700000000 ] - [ 0.0064942000000000, -0.0000522500000000, 0.0044348200000000 ] - [ -0.0064138200000000, -0.0002233100000000, 0.0036002800000000 ] - [ -0.0064138200000000, 0.0002233100000000, 0.0036002800000000 ] - [ -0.0063477700000000, -0.0001248900000000, 0.0038658800000000 ] - [ -0.0063477700000000, 0.0001248900000000, 0.0038658800000000 ] - [ 0.0067223600000000, 0.0000000000000000, -0.0033253100000000 ] - [ 0.0066506600000000, -0.0003242100000000, -0.0038199200000000 ] - [ 0.0065486000000000, 0.0000000000000000, -0.0040771100000000 ] - [ 0.0066506600000000, 0.0003242100000000, -0.0038199200000000 ] - [ -0.0010487300000000, 0.0000000000000000, 0.0020346200000000 ] - [ -0.0011893200000000, 0.0000894000000000, 0.0016595800000000 ] - [ -0.0012960100000000, 0.0000000000000000, 0.0013989100000000 ] - [ -0.0011893200000000, -0.0000894000000000, 0.0016595800000000 ] - [ 0.0020272600000000, -0.0003172000000000, -0.0007891100000000 ] - [ 0.0020272600000000, 0.0003172000000000, -0.0007891100000000 ] - [ 0.0016038300000000, 0.0002912900000000, -0.0011504600000000 ] - [ 0.0016038300000000, -0.0002912900000000, -0.0011504600000000 ] - [ -0.0010075400000000, 0.0000000000000000, -0.0013587800000000 ] - [ -0.0012329500000000, -0.0002191100000000, -0.0010886500000000 ] - [ -0.0012487900000000, 0.0000000000000000, -0.0012555800000000 ] - [ -0.0012329500000000, 0.0002191100000000, -0.0010886500000000 ] - [ -0.0009511100000000, -0.0025985600000000, -0.0006658200000000 ] - [ -0.0009511100000000, 0.0025985600000000, -0.0006658200000000 ] - [ 0.0012734900000000, -0.0002054700000000, 0.0011644400000000 ] - [ 0.0012734900000000, 0.0002054700000000, 0.0011644400000000 ] - [ 0.0011919600000000, 0.0000000000000000, 0.0329412800000000 ] - [ -0.0008626300000000, -0.0001432200000000, 0.0026820000000000 ] - [ -0.0009368900000000, 0.0000000000000000, 0.0008718000000000 ] - [ -0.0008626300000000, 0.0001432200000000, 0.0026820000000000 ] - [ 0.0009733400000000, -0.0000099200000000, -0.0007286100000000 ] - [ 0.0009733400000000, 0.0000099200000000, -0.0007286100000000 ] - [ 0.0009252200000000, 0.0000826300000000, -0.0006932000000000 ] - [ 0.0009252200000000, -0.0000826300000000, -0.0006932000000000 ] - [ -0.0003936200000000, 0.0000000000000000, -0.0009664300000000 ] - [ -0.0009494000000000, -0.0001481900000000, -0.0001784400000000 ] - [ -0.0009678700000000, 0.0000000000000000, -0.0002293100000000 ] - [ -0.0009494000000000, 0.0001481900000000, -0.0001784400000000 ] - [ 0.0009092700000000, -0.0000540200000000, -0.0002861000000000 ] - [ 0.0009092700000000, 0.0000540200000000, -0.0002861000000000 ] - [ 0.0008773000000000, -0.0000165400000000, 0.0001478600000000 ] - [ 0.0008773000000000, 0.0000165400000000, 0.0001478600000000 ] - [ 0.0040938800000000, 0.0010991100000000, -0.0085991000000000 ] - [ 0.0040938800000000, -0.0010991100000000, -0.0085991000000000 ] - [ 0.0025401400000000, -0.0001962400000000, -0.0071105100000000 ] - [ 0.0025401400000000, 0.0001962400000000, -0.0071105100000000 ] - [ -0.0021409400000000, 0.0000000000000000, 0.0064721500000000 ] - [ -0.0022128600000000, -0.0001905400000000, 0.0066572300000000 ] - [ -0.0022854000000000, 0.0000000000000000, 0.0069606200000000 ] - [ -0.0022128600000000, 0.0001905400000000, 0.0066572300000000 ] - [ 0.0038220200000000, 0.0005353600000000, 0.0088422500000000 ] - [ 0.0038220200000000, -0.0005353600000000, 0.0088422500000000 ] - [ 0.0022590400000000, 0.0000347900000000, 0.0076043200000000 ] - [ 0.0022590400000000, -0.0000347900000000, 0.0076043200000000 ] - [ -0.0004592700000000, 0.0000000000000000, -0.0105757800000000 ] - [ -0.0018889100000000, 0.0013870900000000, -0.0085363500000000 ] - [ -0.0022289900000000, 0.0000000000000000, -0.0073654000000000 ] - [ -0.0018889100000000, -0.0013870900000000, -0.0085363500000000 ] - [ -0.0008057400000000, 0.0000000000000000, -0.0039996800000000 ] - [ 0.0001324200000000, 0.0007618000000000, -0.0058078000000000 ] - [ 0.0006787500000000, 0.0000000000000000, -0.0063731200000000 ] - [ 0.0001324200000000, -0.0007618000000000, -0.0058078000000000 ] - [ -0.0014149100000000, -0.0003763800000000, 0.0054000000000000 ] - [ -0.0014149100000000, 0.0003763800000000, 0.0054000000000000 ] - [ -0.0008502200000000, 0.0002706400000000, 0.0064613500000000 ] - [ -0.0008502200000000, -0.0002706400000000, 0.0064613500000000 ] - [ -0.0044989100000000, 0.0000000000000000, 0.0024540500000000 ] - [ -0.0009726900000000, -0.0017675500000000, 0.0060825300000000 ] - [ 0.0003765300000000, 0.0000000000000000, 0.0064977600000000 ] - [ -0.0009726900000000, 0.0017675500000000, 0.0060825300000000 ] - [ -0.0006497400000000, 0.0001633600000000, -0.0075197600000000 ] - [ -0.0006497400000000, -0.0001633600000000, -0.0075197600000000 ] - [ -0.0007049800000000, -0.0001574900000000, -0.0069900900000000 ] - [ -0.0007049800000000, 0.0001574900000000, -0.0069900900000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015476300000000, 0.0000000000000000, 0.0017077300000000 ] - [ 0.0015065700000000, -0.0000344900000000, 0.0017919400000000 ] - [ 0.0016654100000000, 0.0000000000000000, 0.0017923500000000 ] - [ 0.0015065700000000, 0.0000344900000000, 0.0017919400000000 ] - [ -0.0027557900000000, -0.0004653200000000, -0.0008998900000000 ] - [ -0.0017313600000000, -0.0000802700000000, -0.0017177500000000 ] - [ -0.0017313600000000, 0.0000802700000000, -0.0017177500000000 ] - [ -0.0027557900000000, 0.0004653200000000, -0.0008998900000000 ] - [ 0.0025988300000000, 0.0000000000000000, -0.0010062200000000 ] - [ 0.0020524900000000, 0.0006123000000000, -0.0012490700000000 ] - [ 0.0016863100000000, 0.0000000000000000, -0.0016742000000000 ] - [ 0.0020524900000000, -0.0006123000000000, -0.0012490700000000 ] - [ 0.0016298500000000, -0.0044147000000000, 0.0061848900000000 ] - [ -0.0015162800000000, 0.0000434200000000, 0.0018991000000000 ] - [ -0.0015162800000000, -0.0000434200000000, 0.0018991000000000 ] - [ 0.0016298500000000, 0.0044147000000000, 0.0061848900000000 ] - [ 0.0032230600000000, 0.0000000000000000, 0.0052963800000000 ] - [ 0.0033184100000000, -0.0001857900000000, 0.0050641900000000 ] - [ 0.0033971400000000, 0.0000000000000000, 0.0049269300000000 ] - [ 0.0033184100000000, 0.0001857900000000, 0.0050641900000000 ] - [ -0.0035362900000000, -0.0000248700000000, -0.0046693100000000 ] - [ -0.0035158100000000, -0.0000613400000000, -0.0047509000000000 ] - [ -0.0035158100000000, 0.0000613400000000, -0.0047509000000000 ] - [ -0.0035362900000000, 0.0000248700000000, -0.0046693100000000 ] - [ 0.0263159900000000, 0.0000000000000000, -0.0115356600000000 ] - [ 0.0038637900000000, 0.0004699000000000, -0.0047637200000000 ] - [ 0.0034191900000000, 0.0000000000000000, -0.0049295000000000 ] - [ 0.0038637900000000, -0.0004699000000000, -0.0047637200000000 ] - [ 0.0002070600000000, 0.0037035100000000, 0.0087000100000000 ] - [ -0.0031795500000000, 0.0000140700000000, 0.0049868800000000 ] - [ -0.0031795500000000, -0.0000140700000000, 0.0049868800000000 ] - [ 0.0002070600000000, -0.0037035100000000, 0.0087000100000000 ] - [ 0.0092813100000000, 0.0000000000000000, -0.0104691700000000 ] - [ -0.0060769900000000, -0.0007564700000000, -0.0040361800000000 ] - [ -0.0064494800000000, 0.0000000000000000, -0.0041406200000000 ] - [ -0.0060769900000000, 0.0007564700000000, -0.0040361800000000 ] - [ 0.0058888000000000, 0.0007667500000000, 0.0046655300000000 ] - [ 0.0063537200000000, 0.0000108900000000, 0.0040737100000000 ] - [ 0.0063537200000000, -0.0000108900000000, 0.0040737100000000 ] - [ 0.0058888000000000, -0.0007667500000000, 0.0046655300000000 ] - [ -0.0069574900000000, 0.0000000000000000, 0.0037810900000000 ] - [ -0.0068146000000000, 0.0002170400000000, 0.0040621000000000 ] - [ -0.0065940300000000, 0.0000000000000000, 0.0042287500000000 ] - [ -0.0068146000000000, -0.0002170400000000, 0.0040621000000000 ] - [ 0.0068282300000000, -0.0000060800000000, -0.0043426200000000 ] - [ 0.0066542400000000, 0.0000249700000000, -0.0042083300000000 ] - [ 0.0066542400000000, -0.0000249700000000, -0.0042083300000000 ] - [ 0.0068282300000000, 0.0000060800000000, -0.0043426200000000 ] - [ -0.0017150600000000, -0.0001638100000000, 0.0006243100000000 ] - [ -0.0012998000000000, -0.0000469200000000, 0.0011755100000000 ] - [ -0.0012998000000000, 0.0000469200000000, 0.0011755100000000 ] - [ -0.0017150600000000, 0.0001638100000000, 0.0006243100000000 ] - [ -0.0011160700000000, 0.0000000000000000, -0.0014638800000000 ] - [ 0.0005558400000000, -0.0007105600000000, -0.0012639900000000 ] - [ 0.0011644800000000, 0.0000000000000000, -0.0012418700000000 ] - [ 0.0005558400000000, 0.0007105600000000, -0.0012639900000000 ] - [ -0.0012988900000000, 0.0001129500000000, -0.0014723700000000 ] - [ -0.0012762600000000, 0.0000614000000000, -0.0012306100000000 ] - [ -0.0012762600000000, -0.0000614000000000, -0.0012306100000000 ] - [ -0.0012988900000000, -0.0001129500000000, -0.0014723700000000 ] - [ 0.0017278800000000, 0.0000000000000000, 0.0013097900000000 ] - [ 0.0015761400000000, 0.0002459300000000, 0.0010630500000000 ] - [ 0.0013847500000000, 0.0000000000000000, 0.0013062700000000 ] - [ 0.0015761400000000, -0.0002459300000000, 0.0010630500000000 ] - [ -0.0025109900000000, 0.0018752800000000, -0.0013074900000000 ] - [ -0.0010813800000000, 0.0000536100000000, 0.0002780700000000 ] - [ -0.0010813800000000, -0.0000536100000000, 0.0002780700000000 ] - [ -0.0025109900000000, -0.0018752800000000, -0.0013074900000000 ] - [ 0.0011034800000000, 0.0000000000000000, -0.0006846400000000 ] - [ 0.0009679500000000, -0.0001383000000000, -0.0005911600000000 ] - [ 0.0010155400000000, 0.0000000000000000, -0.0005621000000000 ] - [ 0.0009679500000000, 0.0001383000000000, -0.0005911600000000 ] - [ 0.0011506500000000, -0.0015615500000000, 0.0009520200000000 ] - [ -0.0005593400000000, -0.0000422000000000, -0.0005092500000000 ] - [ -0.0005593400000000, 0.0000422000000000, -0.0005092500000000 ] - [ 0.0011506500000000, 0.0015615500000000, 0.0009520200000000 ] - [ 0.0013504500000000, 0.0000000000000000, 0.0023299600000000 ] - [ 0.0010780100000000, 0.0004287200000000, 0.0009410400000000 ] - [ 0.0007828200000000, 0.0000000000000000, 0.0004890300000000 ] - [ 0.0010780100000000, -0.0004287200000000, 0.0009410400000000 ] - [ -0.0525923900000000, 0.0000000000000000, -0.0073613100000000 ] - [ 0.0011667200000000, -0.0000099800000000, -0.0094773100000000 ] - [ 0.0020969400000000, 0.0000000000000000, -0.0072341800000000 ] - [ 0.0011667200000000, 0.0000099800000000, -0.0094773100000000 ] - [ -0.0053332900000000, -0.0057309300000000, 0.0029374500000000 ] - [ -0.0022583300000000, -0.0003374500000000, 0.0070800700000000 ] - [ -0.0022583300000000, 0.0003374500000000, 0.0070800700000000 ] - [ -0.0053332900000000, 0.0057309300000000, 0.0029374500000000 ] - [ 0.0030615600000000, 0.0000000000000000, 0.0066106900000000 ] - [ 0.0026072800000000, 0.0004585900000000, 0.0067031200000000 ] - [ 0.0023755500000000, 0.0000000000000000, 0.0070497900000000 ] - [ 0.0026072800000000, -0.0004585900000000, 0.0067031200000000 ] - [ -0.0023453700000000, 0.0002062300000000, -0.0073348000000000 ] - [ -0.0023630900000000, 0.0000899600000000, -0.0072580500000000 ] - [ -0.0023630900000000, -0.0000899600000000, -0.0072580500000000 ] - [ -0.0023453700000000, -0.0002062300000000, -0.0073348000000000 ] - [ 0.0014889000000000, -0.0003137500000000, -0.0050700500000000 ] - [ 0.0007992500000000, -0.0001297300000000, -0.0066284500000000 ] - [ 0.0007992500000000, 0.0001297300000000, -0.0066284500000000 ] - [ 0.0014889000000000, 0.0003137500000000, -0.0050700500000000 ] - [ -0.0010119100000000, 0.0000000000000000, 0.0064319400000000 ] - [ -0.0009167300000000, -0.0000010400000000, 0.0065679900000000 ] - [ -0.0008420100000000, 0.0000000000000000, 0.0065155600000000 ] - [ -0.0009167300000000, 0.0000010400000000, 0.0065679900000000 ] - [ 0.0048660100000000, 0.0042086300000000, 0.0080452900000000 ] - [ 0.0008368000000000, 0.0003681500000000, 0.0066638300000000 ] - [ 0.0008368000000000, -0.0003681500000000, 0.0066638300000000 ] - [ 0.0048660100000000, -0.0042086300000000, 0.0080452900000000 ] - [ 0.0005291300000000, 0.0000000000000000, -0.0063683000000000 ] - [ -0.0000983100000000, -0.0000364900000000, -0.0060155200000000 ] - [ -0.0005904700000000, 0.0000000000000000, -0.0064311800000000 ] - [ -0.0000983100000000, 0.0000364900000000, -0.0060155200000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017985300000000, 0.0000000000000000, 0.0018277200000000 ] - [ 0.0018282400000000, 0.0000344600000000, 0.0017546700000000 ] - [ 0.0016695400000000, 0.0000000000000000, 0.0017523400000000 ] - [ 0.0018282400000000, -0.0000344600000000, 0.0017546700000000 ] - [ -0.0005832800000000, 0.0004618100000000, -0.0026340700000000 ] - [ -0.0016203900000000, 0.0000790900000000, -0.0018281200000000 ] - [ -0.0016203900000000, -0.0000790900000000, -0.0018281200000000 ] - [ -0.0005832800000000, -0.0004618100000000, -0.0026340700000000 ] - [ 0.0007311300000000, 0.0000000000000000, -0.0025540000000000 ] - [ 0.0012901000000000, -0.0006222900000000, -0.0022993500000000 ] - [ 0.0016498200000000, 0.0000000000000000, -0.0018673300000000 ] - [ 0.0012901000000000, 0.0006222900000000, -0.0022993500000000 ] - [ -0.0049263500000000, 0.0043857800000000, -0.0026191100000000 ] - [ -0.0018036400000000, -0.0000388700000000, 0.0016279900000000 ] - [ -0.0018036400000000, 0.0000388700000000, 0.0016279900000000 ] - [ -0.0049263500000000, -0.0043857800000000, -0.0026191100000000 ] - [ 0.0035480500000000, 0.0000000000000000, 0.0045251000000000 ] - [ 0.0034551000000000, 0.0001851100000000, 0.0047538300000000 ] - [ 0.0033744000000000, 0.0000000000000000, 0.0048932300000000 ] - [ 0.0034551000000000, -0.0001851100000000, 0.0047538300000000 ] - [ -0.0032387900000000, 0.0000299400000000, -0.0051352300000000 ] - [ -0.0032532300000000, 0.0000645300000000, -0.0050564100000000 ] - [ -0.0032532300000000, -0.0000645300000000, -0.0050564100000000 ] - [ -0.0032387900000000, -0.0000299400000000, -0.0051352300000000 ] - [ -0.0205518500000000, 0.0000000000000000, 0.0021615400000000 ] - [ 0.0029082100000000, -0.0004892100000000, -0.0050435500000000 ] - [ 0.0033682600000000, 0.0000000000000000, -0.0048753000000000 ] - [ 0.0029082100000000, 0.0004892100000000, -0.0050435500000000 ] - [ -0.0070336400000000, -0.0037495300000000, 0.0010782300000000 ] - [ -0.0035835700000000, -0.0000084800000000, 0.0048231300000000 ] - [ -0.0035835700000000, 0.0000084800000000, 0.0048231300000000 ] - [ -0.0070336400000000, 0.0037495300000000, 0.0010782300000000 ] - [ -0.0214784400000000, 0.0000000000000000, 0.0017721100000000 ] - [ -0.0069824900000000, 0.0007529900000000, -0.0043436100000000 ] - [ -0.0066161400000000, 0.0000000000000000, -0.0042449000000000 ] - [ -0.0069824900000000, -0.0007529900000000, -0.0043436100000000 ] - [ 0.0071779600000000, -0.0007691600000000, 0.0036999800000000 ] - [ 0.0067161900000000, -0.0000074900000000, 0.0043024200000000 ] - [ 0.0067161900000000, 0.0000074900000000, 0.0043024200000000 ] - [ 0.0071779600000000, 0.0007691600000000, 0.0036999800000000 ] - [ -0.0061008500000000, 0.0000000000000000, 0.0045979100000000 ] - [ -0.0062430600000000, -0.0002237900000000, 0.0043063200000000 ] - [ -0.0064602900000000, 0.0000000000000000, 0.0041337400000000 ] - [ -0.0062430600000000, 0.0002237900000000, 0.0043063200000000 ] - [ 0.0062352400000000, 0.0000115000000000, -0.0040213600000000 ] - [ 0.0064218400000000, -0.0000323800000000, -0.0041548400000000 ] - [ 0.0064218400000000, 0.0000323800000000, -0.0041548400000000 ] - [ 0.0062352400000000, -0.0000115000000000, -0.0040213600000000 ] - [ -0.0008462600000000, 0.0001597600000000, 0.0019099500000000 ] - [ -0.0012767700000000, 0.0000476100000000, 0.0013633000000000 ] - [ -0.0012767700000000, -0.0000476100000000, 0.0013633000000000 ] - [ -0.0008462600000000, -0.0001597600000000, 0.0019099500000000 ] - [ 0.0036942300000000, 0.0000000000000000, -0.0010723500000000 ] - [ 0.0020131700000000, 0.0006909100000000, -0.0012755300000000 ] - [ 0.0014043900000000, 0.0000000000000000, -0.0012889300000000 ] - [ 0.0020131700000000, -0.0006909100000000, -0.0012755300000000 ] - [ -0.0012596500000000, -0.0001108200000000, -0.0010591000000000 ] - [ -0.0012945700000000, -0.0000672100000000, -0.0012987700000000 ] - [ -0.0012945700000000, 0.0000672100000000, -0.0012987700000000 ] - [ -0.0012596500000000, 0.0001108200000000, -0.0010591000000000 ] - [ 0.0008538000000000, 0.0000000000000000, 0.0012297900000000 ] - [ 0.0010073900000000, -0.0002419000000000, 0.0014811600000000 ] - [ 0.0011996800000000, 0.0000000000000000, 0.0012452800000000 ] - [ 0.0010073900000000, 0.0002419000000000, 0.0014811600000000 ] - [ 0.0006787500000000, -0.0018341100000000, 0.0022589500000000 ] - [ -0.0006927800000000, -0.0000591000000000, 0.0007149700000000 ] - [ -0.0006927800000000, 0.0000591000000000, 0.0007149700000000 ] - [ 0.0006787500000000, 0.0018341100000000, 0.0022589500000000 ] - [ 0.0006600500000000, 0.0000000000000000, -0.0003182300000000 ] - [ 0.0008008700000000, 0.0001577400000000, -0.0003834900000000 ] - [ 0.0007882700000000, 0.0000000000000000, -0.0004561900000000 ] - [ 0.0008008700000000, -0.0001577400000000, -0.0003834900000000 ] - [ -0.0030051600000000, 0.0015819300000000, -0.0019870400000000 ] - [ -0.0012220500000000, 0.0000307200000000, -0.0004301400000000 ] - [ -0.0012220500000000, -0.0000307200000000, -0.0004301400000000 ] - [ -0.0030051600000000, -0.0015819300000000, -0.0019870400000000 ] - [ 0.0004175200000000, 0.0000000000000000, -0.0013555800000000 ] - [ 0.0006964100000000, -0.0003968500000000, 0.0000601400000000 ] - [ 0.0009873100000000, 0.0000000000000000, 0.0004019000000000 ] - [ 0.0006964100000000, 0.0003968500000000, 0.0000601400000000 ] - [ 0.0573293800000000, 0.0000000000000000, -0.0070872100000000 ] - [ 0.0034413500000000, -0.0000054900000000, -0.0048749600000000 ] - [ 0.0025231500000000, 0.0000000000000000, -0.0071078400000000 ] - [ 0.0034413500000000, 0.0000054900000000, -0.0048749600000000 ] - [ 0.0007262100000000, 0.0057654700000000, 0.0114434600000000 ] - [ -0.0023419000000000, 0.0003417300000000, 0.0072578000000000 ] - [ -0.0023419000000000, -0.0003417300000000, 0.0072578000000000 ] - [ 0.0007262100000000, -0.0057654700000000, 0.0114434600000000 ] - [ 0.0015507600000000, 0.0000000000000000, 0.0077296800000000 ] - [ 0.0019893500000000, -0.0004593600000000, 0.0076347500000000 ] - [ 0.0022382800000000, 0.0000000000000000, 0.0072820900000000 ] - [ 0.0019893500000000, 0.0004593600000000, 0.0076347500000000 ] - [ -0.0022640500000000, -0.0001995800000000, -0.0070029200000000 ] - [ -0.0022524000000000, -0.0000871600000000, -0.0070792100000000 ] - [ -0.0022524000000000, 0.0000871600000000, -0.0070792100000000 ] - [ -0.0022640500000000, 0.0001995800000000, -0.0070029200000000 ] - [ -0.0000218500000000, 0.0003194900000000, -0.0080050500000000 ] - [ 0.0006558200000000, 0.0001277300000000, -0.0064572200000000 ] - [ 0.0006558200000000, -0.0001277300000000, -0.0064572200000000 ] - [ -0.0000218500000000, -0.0003194900000000, -0.0080050500000000 ] - [ -0.0004304800000000, 0.0000000000000000, 0.0066639000000000 ] - [ -0.0005311000000000, 0.0000012000000000, 0.0065248800000000 ] - [ -0.0006155500000000, 0.0000000000000000, 0.0065754200000000 ] - [ -0.0005311000000000, -0.0000012000000000, 0.0065248800000000 ] - [ -0.0033793800000000, -0.0041861100000000, 0.0050436500000000 ] - [ 0.0006187000000000, -0.0003633000000000, 0.0064239200000000 ] - [ 0.0006187000000000, 0.0003633000000000, 0.0064239200000000 ] - [ -0.0033793800000000, 0.0041861100000000, 0.0050436500000000 ] - [ -0.0019717300000000, 0.0000000000000000, -0.0067156600000000 ] - [ -0.0013575700000000, 0.0000316100000000, -0.0070733300000000 ] - [ -0.0008551700000000, 0.0000000000000000, -0.0066504000000000 ] - [ -0.0013575700000000, -0.0000316100000000, -0.0070733300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016644700000000, 0.0003657300000000, 0.0017732900000000 ] - [ 0.0016338100000000, 0.0000097800000000, 0.0015197900000000 ] - [ 0.0016657100000000, -0.0003208900000000, 0.0017609100000000 ] - [ 0.0016958300000000, 0.0000136400000000, 0.0020036400000000 ] - [ -0.0016729800000000, 0.0003166900000000, -0.0015914900000000 ] - [ -0.0017183200000000, -0.0003003000000000, -0.0016029500000000 ] - [ -0.0016040100000000, -0.0003021900000000, -0.0019194100000000 ] - [ -0.0016387600000000, 0.0003108600000000, -0.0019367500000000 ] - [ 0.0016689400000000, 0.0017622500000000, -0.0017656800000000 ] - [ 0.0022306700000000, -0.0005862900000000, -0.0025149500000000 ] - [ 0.0016652000000000, -0.0006216100000000, -0.0017657000000000 ] - [ 0.0010998800000000, -0.0005931800000000, -0.0010091300000000 ] - [ -0.0059174300000000, 0.0134808000000000, -0.0093582700000000 ] - [ -0.0014285500000000, -0.0026542700000000, 0.0022966200000000 ] - [ -0.0019036900000000, -0.0026439800000000, 0.0012516300000000 ] - [ 0.0024136900000000, 0.0130948600000000, 0.0124530000000000 ] - [ 0.0033456600000000, 0.0005258300000000, 0.0048579300000000 ] - [ 0.0032931500000000, -0.0000272300000000, 0.0050965600000000 ] - [ 0.0033441900000000, -0.0003881000000000, 0.0048670800000000 ] - [ 0.0034110500000000, -0.0000337300000000, 0.0046310600000000 ] - [ -0.0033721200000000, 0.0002972100000000, -0.0049796800000000 ] - [ -0.0032963100000000, -0.0003274100000000, -0.0048442000000000 ] - [ -0.0034049600000000, -0.0003138700000000, -0.0048897800000000 ] - [ -0.0033269400000000, 0.0003003200000000, -0.0047562200000000 ] - [ 0.0034270200000000, 0.0031111700000000, -0.0048991400000000 ] - [ 0.0042747500000000, -0.0004323000000000, -0.0051559700000000 ] - [ 0.0033530400000000, -0.0007434000000000, -0.0048604100000000 ] - [ 0.0024314400000000, -0.0004442900000000, -0.0045738600000000 ] - [ 0.0022205500000000, 0.0117806700000000, 0.0142293200000000 ] - [ -0.0033287900000000, -0.0027381000000000, 0.0043720300000000 ] - [ -0.0033707300000000, -0.0027242100000000, 0.0053543800000000 ] - [ -0.0087777300000000, 0.0114050300000000, -0.0041011800000000 ] - [ -0.0065857900000000, 0.0011038500000000, -0.0041151600000000 ] - [ -0.0076351700000000, -0.0002288700000000, -0.0039151300000000 ] - [ -0.0065259900000000, -0.0006024900000000, -0.0041338900000000 ] - [ -0.0054162200000000, -0.0002298700000000, -0.0043511000000000 ] - [ 0.0072465300000000, 0.0001932000000000, 0.0036464800000000 ] - [ 0.0066984500000000, -0.0005062500000000, 0.0040030500000000 ] - [ 0.0063528800000000, -0.0005054300000000, 0.0042735000000000 ] - [ 0.0058049600000000, 0.0001986200000000, 0.0046254000000000 ] - [ -0.0065214600000000, 0.0019063600000000, 0.0041443500000000 ] - [ -0.0056267000000000, -0.0005515700000000, 0.0046166000000000 ] - [ -0.0065273700000000, -0.0006597200000000, 0.0041422500000000 ] - [ -0.0074210400000000, -0.0005511500000000, 0.0036590900000000 ] - [ 0.0064102400000000, 0.0004249800000000, -0.0044688700000000 ] - [ 0.0065050400000000, -0.0006426200000000, -0.0042975700000000 ] - [ 0.0065418700000000, -0.0006383400000000, -0.0039754600000000 ] - [ 0.0066443600000000, 0.0004301400000000, -0.0038048200000000 ] - [ -0.0023488500000000, 0.0005201000000000, 0.0014124900000000 ] - [ -0.0015279400000000, -0.0004839400000000, 0.0012439900000000 ] - [ -0.0010295900000000, -0.0004832100000000, 0.0012510300000000 ] - [ -0.0002070600000000, 0.0005105400000000, 0.0010813200000000 ] - [ 0.0012840300000000, 0.0009388300000000, -0.0012443800000000 ] - [ 0.0014252600000000, -0.0000352400000000, -0.0012490300000000 ] - [ 0.0012819700000000, -0.0005474100000000, -0.0012443700000000 ] - [ 0.0011378500000000, -0.0000414000000000, -0.0012437600000000 ] - [ -0.0013956700000000, 0.0004216400000000, -0.0001034100000000 ] - [ -0.0011786300000000, -0.0006770700000000, -0.0012202000000000 ] - [ -0.0013819100000000, -0.0006659200000000, -0.0012859000000000 ] - [ -0.0011726800000000, 0.0004118300000000, -0.0023909400000000 ] - [ 0.0012865700000000, 0.0021696900000000, 0.0012577200000000 ] - [ 0.0013454300000000, -0.0006334500000000, 0.0020470300000000 ] - [ 0.0012874300000000, -0.0006271600000000, 0.0012456100000000 ] - [ 0.0012223200000000, -0.0006373700000000, 0.0004444400000000 ] - [ 0.0010382900000000, -0.0004989100000000, -0.0006122000000000 ] - [ -0.0006642900000000, 0.0006023200000000, 0.0002796500000000 ] - [ -0.0011432500000000, 0.0005990200000000, 0.0006894500000000 ] - [ -0.0028372500000000, -0.0004926100000000, 0.0015880700000000 ] - [ 0.0008953200000000, -0.0005209500000000, -0.0005085500000000 ] - [ 0.0005918300000000, -0.0000368700000000, -0.0003075500000000 ] - [ 0.0009061400000000, 0.0003771500000000, -0.0005146100000000 ] - [ 0.0012145900000000, -0.0000369300000000, -0.0006834200000000 ] - [ -0.0030274300000000, -0.0007085100000000, 0.0000333400000000 ] - [ -0.0011955300000000, 0.0006211300000000, -0.0005290200000000 ] - [ -0.0006230100000000, 0.0006307600000000, -0.0004480200000000 ] - [ 0.0011808200000000, -0.0007112800000000, -0.0010329200000000 ] - [ 0.0008925900000000, -0.0036882900000000, 0.0004957400000000 ] - [ 0.0019815400000000, 0.0012803800000000, 0.0018872100000000 ] - [ 0.0009039100000000, 0.0007240400000000, 0.0004853900000000 ] - [ -0.0001852600000000, 0.0012557300000000, -0.0008988000000000 ] - [ 0.0023796700000000, -0.0626964100000000, -0.0071234800000000 ] - [ 0.0023316800000000, 0.0094422400000000, -0.0070365500000000 ] - [ 0.0023205700000000, 0.0032046000000000, -0.0071674200000000 ] - [ 0.0023134300000000, 0.0093398100000000, -0.0072934000000000 ] - [ -0.0080773800000000, -0.0010471200000000, 0.0096237900000000 ] - [ -0.0026711600000000, 0.0012634900000000, 0.0075097700000000 ] - [ -0.0019811400000000, 0.0012652200000000, 0.0068450400000000 ] - [ 0.0034012000000000, -0.0010607200000000, 0.0047317800000000 ] - [ 0.0023349300000000, -0.0005435600000000, 0.0071777400000000 ] - [ 0.0018621600000000, -0.0000258300000000, 0.0068818700000000 ] - [ 0.0023301400000000, 0.0006383400000000, 0.0071779200000000 ] - [ 0.0027880100000000, -0.0000309900000000, 0.0074690300000000 ] - [ -0.0021221200000000, -0.0004664000000000, -0.0070915600000000 ] - [ -0.0022411300000000, 0.0004652300000000, -0.0071508700000000 ] - [ -0.0024046600000000, 0.0004625300000000, -0.0071931600000000 ] - [ -0.0025236900000000, -0.0004649600000000, -0.0072631300000000 ] - [ -0.0010417500000000, -0.0009100300000000, -0.0120467000000000 ] - [ 0.0004177100000000, 0.0010199700000000, -0.0070003200000000 ] - [ 0.0010000700000000, 0.0010264500000000, -0.0061429700000000 ] - [ 0.0024603000000000, -0.0009249600000000, -0.0011026600000000 ] - [ -0.0007124700000000, -0.0009724100000000, 0.0065734200000000 ] - [ -0.0005492900000000, 0.0001728500000000, 0.0065834700000000 ] - [ -0.0007111300000000, 0.0009180300000000, 0.0065656000000000 ] - [ -0.0008738500000000, 0.0001630800000000, 0.0065542000000000 ] - [ 0.0013381600000000, -0.0008842100000000, 0.0059690200000000 ] - [ 0.0010906200000000, 0.0010059400000000, 0.0066053100000000 ] - [ 0.0003407800000000, 0.0010131000000000, 0.0065391100000000 ] - [ 0.0000736700000000, -0.0008692500000000, 0.0071793000000000 ] - [ -0.0007086700000000, -0.0017129800000000, -0.0065744400000000 ] - [ -0.0006461300000000, 0.0005158000000000, -0.0063260600000000 ] - [ -0.0007117200000000, 0.0009189000000000, -0.0065688900000000 ] - [ -0.0007867200000000, 0.0005172800000000, -0.0068214100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016504700000000, 0.0000000000000000, 0.0013220700000000 ] - [ 0.0016788500000000, -0.0000137800000000, 0.0014065200000000 ] - [ 0.0016457200000000, 0.0000000000000000, 0.0015829400000000 ] - [ 0.0016788500000000, 0.0000137800000000, 0.0014065200000000 ] - [ -0.0014535400000000, 0.0002127100000000, -0.0019536900000000 ] - [ -0.0017814400000000, 0.0000784000000000, -0.0016183100000000 ] - [ -0.0017814400000000, -0.0000784000000000, -0.0016183100000000 ] - [ -0.0014535400000000, -0.0002127100000000, -0.0019536900000000 ] - [ 0.0018758300000000, 0.0000000000000000, -0.0027369400000000 ] - [ 0.0019675900000000, -0.0009224700000000, -0.0029463400000000 ] - [ 0.0015975400000000, 0.0000000000000000, -0.0017296400000000 ] - [ 0.0019675900000000, 0.0009224700000000, -0.0029463400000000 ] - [ 0.0023579800000000, -0.0108849600000000, 0.0144042000000000 ] - [ -0.0014297300000000, 0.0000610700000000, 0.0023889200000000 ] - [ -0.0014297300000000, -0.0000610700000000, 0.0023889200000000 ] - [ 0.0023579800000000, 0.0108849600000000, 0.0144042000000000 ] - [ 0.0034217500000000, 0.0000000000000000, 0.0042661500000000 ] - [ 0.0033767800000000, 0.0001356500000000, 0.0045229000000000 ] - [ 0.0033515600000000, 0.0000000000000000, 0.0047541100000000 ] - [ 0.0033767800000000, -0.0001356500000000, 0.0045229000000000 ] - [ -0.0034049300000000, 0.0000804100000000, -0.0052362100000000 ] - [ -0.0034015900000000, 0.0001030300000000, -0.0050997200000000 ] - [ -0.0034015900000000, -0.0001030300000000, -0.0050997200000000 ] - [ -0.0034049300000000, -0.0000804100000000, -0.0052362100000000 ] - [ -0.0049929900000000, 0.0000000000000000, 0.0003824000000000 ] - [ 0.0038162400000000, -0.0005936900000000, -0.0035224900000000 ] - [ 0.0034720700000000, 0.0000000000000000, -0.0046229100000000 ] - [ 0.0038162400000000, 0.0005936900000000, -0.0035224900000000 ] - [ 0.0019412700000000, 0.0086279200000000, 0.0161251200000000 ] - [ -0.0031910400000000, -0.0002302300000000, 0.0053960300000000 ] - [ -0.0031910400000000, 0.0002302300000000, 0.0053960300000000 ] - [ 0.0019412700000000, -0.0086279200000000, 0.0161251200000000 ] - [ -0.0104839900000000, 0.0000000000000000, -0.0009297900000000 ] - [ -0.0063118100000000, 0.0003089700000000, -0.0032164900000000 ] - [ -0.0065004500000000, 0.0000000000000000, -0.0039593900000000 ] - [ -0.0063118100000000, -0.0003089700000000, -0.0032164900000000 ] - [ 0.0072665800000000, -0.0005567100000000, 0.0034783600000000 ] - [ 0.0065218600000000, -0.0000837400000000, 0.0041341400000000 ] - [ 0.0065218600000000, 0.0000837400000000, 0.0041341400000000 ] - [ 0.0072665800000000, 0.0005567100000000, 0.0034783600000000 ] - [ -0.0074440500000000, 0.0000000000000000, 0.0038894900000000 ] - [ -0.0072799000000000, 0.0007442600000000, 0.0038816500000000 ] - [ -0.0065780300000000, 0.0000000000000000, 0.0041972200000000 ] - [ -0.0072799000000000, -0.0007442600000000, 0.0038816500000000 ] - [ 0.0066203900000000, -0.0000304200000000, -0.0049864500000000 ] - [ 0.0065605100000000, -0.0001174900000000, -0.0045275700000000 ] - [ 0.0065605100000000, 0.0001174900000000, -0.0045275700000000 ] - [ 0.0066203900000000, 0.0000304200000000, -0.0049864500000000 ] - [ -0.0022243100000000, 0.0000596100000000, 0.0019844900000000 ] - [ -0.0013702000000000, -0.0001729900000000, 0.0014165000000000 ] - [ -0.0013702000000000, 0.0001729900000000, 0.0014165000000000 ] - [ -0.0022243100000000, -0.0000596100000000, 0.0019844900000000 ] - [ 0.0024946600000000, 0.0000000000000000, -0.0000076500000000 ] - [ 0.0017515600000000, 0.0002751900000000, -0.0009091500000000 ] - [ 0.0013817800000000, 0.0000000000000000, -0.0010936200000000 ] - [ 0.0017515600000000, -0.0002751900000000, -0.0009091500000000 ] - [ -0.0014174100000000, 0.0000007600000000, -0.0024394000000000 ] - [ -0.0013649200000000, -0.0000499700000000, -0.0016978200000000 ] - [ -0.0013649200000000, 0.0000499700000000, -0.0016978200000000 ] - [ -0.0014174100000000, -0.0000007600000000, -0.0024394000000000 ] - [ 0.0013735000000000, 0.0000000000000000, 0.0002577400000000 ] - [ 0.0012760000000000, 0.0007194200000000, 0.0004651300000000 ] - [ 0.0012928500000000, 0.0000000000000000, 0.0012453500000000 ] - [ 0.0012760000000000, -0.0007194200000000, 0.0004651300000000 ] - [ -0.0025594000000000, -0.0008434700000000, 0.0019268400000000 ] - [ -0.0011184000000000, -0.0001819700000000, 0.0004583000000000 ] - [ -0.0011184000000000, 0.0001819700000000, 0.0004583000000000 ] - [ -0.0025594000000000, 0.0008434700000000, 0.0019268400000000 ] - [ 0.0008612900000000, 0.0000000000000000, 0.0001576800000000 ] - [ 0.0008067500000000, 0.0000270100000000, -0.0000216500000000 ] - [ 0.0008580300000000, 0.0000000000000000, -0.0003087700000000 ] - [ 0.0008067500000000, -0.0000270100000000, -0.0000216500000000 ] - [ 0.0003645600000000, 0.0005811600000000, -0.0022062400000000 ] - [ -0.0009248300000000, -0.0001072300000000, -0.0009301100000000 ] - [ -0.0009248300000000, 0.0001072300000000, -0.0009301100000000 ] - [ 0.0003645600000000, -0.0005811600000000, -0.0022062400000000 ] - [ 0.0031860100000000, 0.0000000000000000, 0.0039222800000000 ] - [ 0.0017831100000000, 0.0011480200000000, 0.0018834900000000 ] - [ 0.0010319800000000, 0.0000000000000000, 0.0006712500000000 ] - [ 0.0017831100000000, -0.0011480200000000, 0.0018834900000000 ] - [ 0.0022020100000000, 0.0000000000000000, -0.0674327100000000 ] - [ 0.0000015300000000, -0.0001292900000000, -0.0147688000000000 ] - [ 0.0022427000000000, 0.0000000000000000, -0.0078843500000000 ] - [ 0.0000015300000000, 0.0001292900000000, -0.0147688000000000 ] - [ -0.0065724300000000, 0.0024584600000000, 0.0106725700000000 ] - [ -0.0023858500000000, 0.0003274000000000, 0.0069356000000000 ] - [ -0.0023858500000000, -0.0003274000000000, 0.0069356000000000 ] - [ -0.0065724300000000, -0.0024584600000000, 0.0106725700000000 ] - [ 0.0028540800000000, 0.0000000000000000, 0.0077245900000000 ] - [ 0.0027627000000000, -0.0002936000000000, 0.0075478900000000 ] - [ 0.0024123600000000, 0.0000000000000000, 0.0071982900000000 ] - [ 0.0027627000000000, 0.0002936000000000, 0.0075478900000000 ] - [ -0.0021363700000000, -0.0000864400000000, -0.0065657100000000 ] - [ -0.0022075900000000, -0.0000223700000000, -0.0068374500000000 ] - [ -0.0022075900000000, 0.0000223700000000, -0.0068374500000000 ] - [ -0.0021363700000000, 0.0000864400000000, -0.0065657100000000 ] - [ 0.0023279800000000, -0.0006372000000000, -0.0020607200000000 ] - [ 0.0007542400000000, -0.0006127000000000, -0.0064472300000000 ] - [ 0.0007542400000000, 0.0006127000000000, -0.0064472300000000 ] - [ 0.0023279800000000, 0.0006372000000000, -0.0020607200000000 ] - [ -0.0008267500000000, 0.0000000000000000, 0.0086086500000000 ] - [ -0.0006760100000000, -0.0000228600000000, 0.0079467800000000 ] - [ -0.0008178400000000, 0.0000000000000000, 0.0067416400000000 ] - [ -0.0006760100000000, 0.0000228600000000, 0.0079467800000000 ] - [ -0.0007003500000000, -0.0017682800000000, 0.0049858600000000 ] - [ 0.0005980100000000, -0.0001121500000000, 0.0063101300000000 ] - [ 0.0005980100000000, 0.0001121500000000, 0.0063101300000000 ] - [ -0.0007003500000000, 0.0017682800000000, 0.0049858600000000 ] - [ -0.0006418200000000, 0.0000000000000000, -0.0068221800000000 ] - [ -0.0007388500000000, 0.0007117600000000, -0.0067135600000000 ] - [ -0.0006874700000000, 0.0000000000000000, -0.0065265700000000 ] - [ -0.0007388500000000, -0.0007117600000000, -0.0067135600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0016802400000000, 0.0000000000000000, 0.0022094900000000 ] - [ 0.0016553200000000, 0.0000124000000000, 0.0021277600000000 ] - [ 0.0016858200000000, 0.0000000000000000, 0.0019501300000000 ] - [ 0.0016553200000000, -0.0000124000000000, 0.0021277600000000 ] - [ -0.0018709500000000, -0.0002079100000000, -0.0015805700000000 ] - [ -0.0015450300000000, -0.0000802500000000, -0.0019131700000000 ] - [ -0.0015450300000000, 0.0000802500000000, -0.0019131700000000 ] - [ -0.0018709500000000, 0.0002079100000000, -0.0015805700000000 ] - [ 0.0014566300000000, 0.0000000000000000, -0.0007870400000000 ] - [ 0.0013638500000000, 0.0009195900000000, -0.0005885300000000 ] - [ 0.0017325000000000, 0.0000000000000000, -0.0018026800000000 ] - [ 0.0013638500000000, -0.0009195900000000, -0.0005885300000000 ] - [ -0.0058221600000000, 0.0113051600000000, -0.0111153400000000 ] - [ -0.0018969200000000, -0.0000614000000000, 0.0011568300000000 ] - [ -0.0018969200000000, 0.0000614000000000, 0.0011568300000000 ] - [ -0.0058221600000000, -0.0113051600000000, -0.0111153400000000 ] - [ 0.0033213100000000, 0.0000000000000000, 0.0054976200000000 ] - [ 0.0033661600000000, -0.0001334800000000, 0.0052439000000000 ] - [ 0.0033909600000000, 0.0000000000000000, 0.0050138100000000 ] - [ 0.0033661600000000, 0.0001334800000000, 0.0052439000000000 ] - [ -0.0033314700000000, -0.0000794100000000, -0.0045347900000000 ] - [ -0.0033374900000000, -0.0001042200000000, -0.0046686300000000 ] - [ -0.0033374900000000, 0.0001042200000000, -0.0046686300000000 ] - [ -0.0033314700000000, 0.0000794100000000, -0.0045347900000000 ] - [ 0.0116946100000000, 0.0000000000000000, -0.0101858000000000 ] - [ 0.0029314200000000, 0.0005850400000000, -0.0062462000000000 ] - [ 0.0032678400000000, 0.0000000000000000, -0.0051435800000000 ] - [ 0.0029314200000000, -0.0005850400000000, -0.0062462000000000 ] - [ -0.0085620100000000, -0.0082735400000000, -0.0061161400000000 ] - [ -0.0035544900000000, 0.0002309100000000, 0.0043679100000000 ] - [ -0.0035544900000000, -0.0002309100000000, 0.0043679100000000 ] - [ -0.0085620100000000, 0.0082735400000000, -0.0061161400000000 ] - [ -0.0025660200000000, 0.0000000000000000, -0.0073565800000000 ] - [ -0.0067464700000000, -0.0003140400000000, -0.0050906100000000 ] - [ -0.0065535600000000, 0.0000000000000000, -0.0043505600000000 ] - [ -0.0067464700000000, 0.0003140400000000, -0.0050906100000000 ] - [ 0.0057917500000000, 0.0005542400000000, 0.0048370200000000 ] - [ 0.0065346400000000, 0.0000834000000000, 0.0041826800000000 ] - [ 0.0065346400000000, -0.0000834000000000, 0.0041826800000000 ] - [ 0.0057917500000000, -0.0005542400000000, 0.0048370200000000 ] - [ -0.0056140100000000, 0.0000000000000000, 0.0044287000000000 ] - [ -0.0057794800000000, -0.0007418200000000, 0.0044348100000000 ] - [ -0.0064780100000000, 0.0000000000000000, 0.0041196200000000 ] - [ -0.0057794800000000, 0.0007418200000000, 0.0044348100000000 ] - [ 0.0064349700000000, 0.0000290700000000, -0.0033309600000000 ] - [ 0.0064937400000000, 0.0001200700000000, -0.0037857600000000 ] - [ 0.0064937400000000, -0.0001200700000000, -0.0037857600000000 ] - [ 0.0064349700000000, -0.0000290700000000, -0.0033309600000000 ] - [ -0.0003482400000000, -0.0000590200000000, 0.0005316600000000 ] - [ -0.0011925100000000, 0.0001707400000000, 0.0010977000000000 ] - [ -0.0011925100000000, -0.0001707400000000, 0.0010977000000000 ] - [ -0.0003482400000000, 0.0000590200000000, 0.0005316600000000 ] - [ 0.0000699000000000, 0.0000000000000000, -0.0025008200000000 ] - [ 0.0008172500000000, -0.0002738600000000, -0.0016006100000000 ] - [ 0.0011883700000000, 0.0000000000000000, -0.0014174800000000 ] - [ 0.0008172500000000, 0.0002738600000000, -0.0016006100000000 ] - [ -0.0011519000000000, -0.0000015100000000, -0.0000739700000000 ] - [ -0.0012011500000000, 0.0000488100000000, -0.0008158300000000 ] - [ -0.0012011500000000, -0.0000488100000000, -0.0008158300000000 ] - [ -0.0011519000000000, 0.0000015100000000, -0.0000739700000000 ] - [ 0.0012022100000000, 0.0000000000000000, 0.0022464700000000 ] - [ 0.0012909100000000, -0.0007202400000000, 0.0020465900000000 ] - [ 0.0012710100000000, 0.0000000000000000, 0.0012671000000000 ] - [ 0.0012909100000000, 0.0007202400000000, 0.0020465900000000 ] - [ 0.0007761800000000, 0.0008528200000000, -0.0009499500000000 ] - [ -0.0006948700000000, 0.0001758900000000, 0.0005503400000000 ] - [ -0.0006948700000000, -0.0001758900000000, 0.0005503400000000 ] - [ 0.0007761800000000, -0.0008528200000000, -0.0009499500000000 ] - [ 0.0009373500000000, 0.0000000000000000, -0.0012023100000000 ] - [ 0.0009866300000000, -0.0000427000000000, -0.0010045700000000 ] - [ 0.0009394400000000, 0.0000000000000000, -0.0007160200000000 ] - [ 0.0009866300000000, 0.0000427000000000, -0.0010045700000000 ] - [ -0.0021978600000000, -0.0005709900000000, 0.0011628900000000 ] - [ -0.0008804100000000, 0.0000901800000000, -0.0000601400000000 ] - [ -0.0008804100000000, -0.0000901800000000, -0.0000601400000000 ] - [ -0.0021978600000000, 0.0005709900000000, 0.0011628900000000 ] - [ -0.0014061300000000, 0.0000000000000000, -0.0028721700000000 ] - [ 0.0000274000000000, -0.0010986900000000, -0.0008725800000000 ] - [ 0.0007589800000000, 0.0000000000000000, 0.0003012600000000 ] - [ 0.0000274000000000, 0.0010986900000000, -0.0008725800000000 ] - [ 0.0025285900000000, 0.0000000000000000, 0.0530607900000000 ] - [ 0.0046335900000000, 0.0001279200000000, 0.0003971200000000 ] - [ 0.0023918400000000, 0.0000000000000000, -0.0064830300000000 ] - [ 0.0046335900000000, -0.0001279200000000, 0.0003971200000000 ] - [ 0.0019154100000000, -0.0024355200000000, 0.0037203200000000 ] - [ -0.0022376200000000, -0.0003242200000000, 0.0074321800000000 ] - [ -0.0022376200000000, 0.0003242200000000, 0.0074321800000000 ] - [ 0.0019154100000000, 0.0024355200000000, 0.0037203200000000 ] - [ 0.0017676800000000, 0.0000000000000000, 0.0066450400000000 ] - [ 0.0018674600000000, 0.0002938700000000, 0.0068257200000000 ] - [ 0.0022091300000000, 0.0000000000000000, 0.0071714600000000 ] - [ 0.0018674600000000, -0.0002938700000000, 0.0068257200000000 ] - [ -0.0024930400000000, 0.0000864300000000, -0.0077945900000000 ] - [ -0.0024181200000000, 0.0000199800000000, -0.0075234000000000 ] - [ -0.0024181200000000, -0.0000199800000000, -0.0075234000000000 ] - [ -0.0024930400000000, -0.0000864300000000, -0.0077945900000000 ] - [ -0.0008972900000000, 0.0006450500000000, -0.0110332400000000 ] - [ 0.0006825500000000, 0.0006057700000000, -0.0066533100000000 ] - [ 0.0006825500000000, -0.0006057700000000, -0.0066533100000000 ] - [ -0.0008972900000000, -0.0006450500000000, -0.0110332400000000 ] - [ -0.0005974700000000, 0.0000000000000000, 0.0044997800000000 ] - [ -0.0007472100000000, 0.0000330500000000, 0.0051604800000000 ] - [ -0.0006134900000000, 0.0000000000000000, 0.0063627200000000 ] - [ -0.0007472100000000, -0.0000330500000000, 0.0051604800000000 ] - [ 0.0021267200000000, 0.0017639500000000, 0.0081074300000000 ] - [ 0.0008376300000000, 0.0001141800000000, 0.0067942200000000 ] - [ 0.0008376300000000, -0.0001141800000000, 0.0067942200000000 ] - [ 0.0021267200000000, -0.0017639500000000, 0.0081074300000000 ] - [ -0.0007763900000000, 0.0000000000000000, -0.0062714800000000 ] - [ -0.0007027300000000, -0.0007112900000000, -0.0063820500000000 ] - [ -0.0007377000000000, 0.0000000000000000, -0.0065696500000000 ] - [ -0.0007027300000000, 0.0007112900000000, -0.0063820500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014342600000000, -0.0001020400000000, 0.0017454100000000 ] - [ 0.0014342600000000, 0.0001020400000000, 0.0017454100000000 ] - [ 0.0015430600000000, 0.0000384000000000, 0.0017343900000000 ] - [ 0.0015430600000000, -0.0000384000000000, 0.0017343900000000 ] - [ -0.0030587200000000, 0.0000000000000000, -0.0012837800000000 ] - [ -0.0023410800000000, 0.0005004100000000, -0.0015509900000000 ] - [ -0.0016516500000000, 0.0000000000000000, -0.0017606400000000 ] - [ -0.0023410800000000, -0.0005004100000000, -0.0015509900000000 ] - [ 0.0021350900000000, -0.0001335800000000, -0.0013117200000000 ] - [ 0.0021350900000000, 0.0001335800000000, -0.0013117200000000 ] - [ 0.0017238800000000, -0.0000440300000000, -0.0017252600000000 ] - [ 0.0017238800000000, 0.0000440300000000, -0.0017252600000000 ] - [ 0.0036966700000000, 0.0000000000000000, 0.0108298600000000 ] - [ -0.0007879800000000, -0.0003821400000000, 0.0014427200000000 ] - [ -0.0015945400000000, 0.0000000000000000, 0.0017732900000000 ] - [ -0.0007879800000000, 0.0003821400000000, 0.0014427200000000 ] - [ 0.0021626800000000, -0.0000281900000000, 0.0050514800000000 ] - [ 0.0021626800000000, 0.0000281900000000, 0.0050514800000000 ] - [ 0.0031367900000000, -0.0000327000000000, 0.0049793300000000 ] - [ 0.0031367900000000, 0.0000327000000000, 0.0049793300000000 ] - [ -0.0040652200000000, 0.0000000000000000, -0.0055772800000000 ] - [ -0.0037068800000000, 0.0004291900000000, -0.0055067500000000 ] - [ -0.0033996600000000, 0.0000000000000000, -0.0050415900000000 ] - [ -0.0037068800000000, -0.0004291900000000, -0.0055067500000000 ] - [ 0.0038701500000000, 0.0002152100000000, -0.0047375300000000 ] - [ 0.0038701500000000, -0.0002152100000000, -0.0047375300000000 ] - [ 0.0036557700000000, 0.0000104200000000, -0.0047059300000000 ] - [ 0.0036557700000000, -0.0000104200000000, -0.0047059300000000 ] - [ -0.0034203600000000, 0.0000000000000000, 0.0044877700000000 ] - [ -0.0033940100000000, -0.0002882000000000, 0.0045419100000000 ] - [ -0.0032540700000000, 0.0000000000000000, 0.0048392800000000 ] - [ -0.0033940100000000, 0.0002882000000000, 0.0045419100000000 ] - [ -0.0074240100000000, 0.0002256000000000, -0.0045434000000000 ] - [ -0.0074240100000000, -0.0002256000000000, -0.0045434000000000 ] - [ -0.0067034100000000, -0.0000426000000000, -0.0042059700000000 ] - [ -0.0067034100000000, 0.0000426000000000, -0.0042059700000000 ] - [ 0.0066170100000000, 0.0000000000000000, 0.0040420100000000 ] - [ 0.0066453500000000, 0.0000091200000000, 0.0040612600000000 ] - [ 0.0065869200000000, 0.0000000000000000, 0.0041597500000000 ] - [ 0.0066453500000000, -0.0000091200000000, 0.0040612600000000 ] - [ 0.0031018500000000, 0.0072328200000000, 0.0002999200000000 ] - [ 0.0031018500000000, -0.0072328200000000, 0.0002999200000000 ] - [ -0.0059733300000000, 0.0004122700000000, 0.0039066800000000 ] - [ -0.0059733300000000, -0.0004122700000000, 0.0039066800000000 ] - [ 0.0061702200000000, 0.0000000000000000, -0.0039355300000000 ] - [ 0.0062155700000000, -0.0002406200000000, -0.0039700100000000 ] - [ 0.0064907400000000, 0.0000000000000000, -0.0042364800000000 ] - [ 0.0062155700000000, 0.0002406200000000, -0.0039700100000000 ] - [ -0.0014920200000000, 0.0000000000000000, 0.0013923700000000 ] - [ -0.0014141300000000, 0.0000537800000000, 0.0013118800000000 ] - [ -0.0013299600000000, 0.0000000000000000, 0.0012685800000000 ] - [ -0.0014141300000000, -0.0000537800000000, 0.0013118800000000 ] - [ 0.0007883900000000, -0.0000422300000000, -0.0009233900000000 ] - [ 0.0007883900000000, 0.0000422300000000, -0.0009233900000000 ] - [ 0.0010629900000000, 0.0000651800000000, -0.0011267100000000 ] - [ 0.0010629900000000, -0.0000651800000000, -0.0011267100000000 ] - [ 0.0008755600000000, 0.0000000000000000, 0.0028794300000000 ] - [ -0.0003343700000000, -0.0003037100000000, -0.0009797800000000 ] - [ -0.0011898900000000, 0.0000000000000000, -0.0012927700000000 ] - [ -0.0003343700000000, 0.0003037100000000, -0.0009797800000000 ] - [ 0.0147269000000000, -0.0101344700000000, -0.0001971300000000 ] - [ 0.0147269000000000, 0.0101344700000000, -0.0001971300000000 ] - [ 0.0017023400000000, -0.0002526200000000, 0.0012252700000000 ] - [ 0.0017023400000000, 0.0002526200000000, 0.0012252700000000 ] - [ 0.0046912900000000, 0.0000000000000000, 0.0019848600000000 ] - [ 0.0005004700000000, 0.0009940900000000, 0.0010334300000000 ] - [ -0.0006822000000000, 0.0000000000000000, 0.0004748900000000 ] - [ 0.0005004700000000, -0.0009940900000000, 0.0010334300000000 ] - [ 0.0007742300000000, 0.0003522400000000, 0.0002362300000000 ] - [ 0.0007742300000000, -0.0003522400000000, 0.0002362300000000 ] - [ 0.0006598100000000, -0.0000348200000000, -0.0003302800000000 ] - [ 0.0006598100000000, 0.0000348200000000, -0.0003302800000000 ] - [ -0.0005007600000000, 0.0000000000000000, -0.0056392400000000 ] - [ -0.0009446800000000, -0.0011947100000000, -0.0021219700000000 ] - [ -0.0009292000000000, 0.0000000000000000, -0.0007670900000000 ] - [ -0.0009446800000000, 0.0011947100000000, -0.0021219700000000 ] - [ 0.0010840400000000, -0.0000542700000000, 0.0005105000000000 ] - [ 0.0010840400000000, 0.0000542700000000, 0.0005105000000000 ] - [ 0.0010362100000000, 0.0001095900000000, 0.0004608300000000 ] - [ 0.0010362100000000, -0.0001095900000000, 0.0004608300000000 ] - [ 0.0030669400000000, -0.0017450900000000, -0.0055743500000000 ] - [ 0.0030669400000000, 0.0017450900000000, -0.0055743500000000 ] - [ 0.0023842000000000, 0.0002968400000000, -0.0071511300000000 ] - [ 0.0023842000000000, -0.0002968400000000, -0.0071511300000000 ] - [ -0.0025958400000000, 0.0000000000000000, 0.0070723400000000 ] - [ -0.0024998000000000, 0.0001582600000000, 0.0072246300000000 ] - [ -0.0024136700000000, 0.0000000000000000, 0.0070820500000000 ] - [ -0.0024998000000000, -0.0001582600000000, 0.0072246300000000 ] - [ 0.0064310400000000, 0.0006299300000000, 0.0086027300000000 ] - [ 0.0064310400000000, -0.0006299300000000, 0.0086027300000000 ] - [ 0.0024181200000000, -0.0003789200000000, 0.0072999900000000 ] - [ 0.0024181200000000, 0.0003789200000000, 0.0072999900000000 ] - [ -0.0010629600000000, 0.0000000000000000, -0.0072596100000000 ] - [ -0.0016786300000000, 0.0000718900000000, -0.0071693800000000 ] - [ -0.0021737400000000, 0.0000000000000000, -0.0072129000000000 ] - [ -0.0016786300000000, -0.0000718900000000, -0.0071693800000000 ] - [ -0.0540108900000000, 0.0000000000000000, -0.0055977400000000 ] - [ -0.0060466700000000, -0.0001871400000000, -0.0042016500000000 ] - [ 0.0000045700000000, 0.0000000000000000, -0.0062966300000000 ] - [ -0.0060466700000000, 0.0001871400000000, -0.0042016500000000 ] - [ -0.0024275500000000, 0.0010267500000000, 0.0024068800000000 ] - [ -0.0024275500000000, -0.0010267500000000, 0.0024068800000000 ] - [ -0.0007287200000000, 0.0001057000000000, 0.0065066100000000 ] - [ -0.0007287200000000, -0.0001057000000000, 0.0065066100000000 ] - [ 0.0017213100000000, 0.0000000000000000, 0.0061108300000000 ] - [ 0.0012882100000000, 0.0002079600000000, 0.0062802000000000 ] - [ 0.0009093300000000, 0.0000000000000000, 0.0066059400000000 ] - [ 0.0012882100000000, -0.0002079600000000, 0.0062802000000000 ] - [ -0.0008023200000000, 0.0000294700000000, -0.0067204000000000 ] - [ -0.0008023200000000, -0.0000294700000000, -0.0067204000000000 ] - [ -0.0008099000000000, 0.0000134000000000, -0.0066595400000000 ] - [ -0.0008099000000000, -0.0000134000000000, -0.0066595400000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019003000000000, 0.0001058100000000, 0.0017906700000000 ] - [ 0.0019003000000000, -0.0001058100000000, 0.0017906700000000 ] - [ 0.0017912400000000, -0.0000384000000000, 0.0017965400000000 ] - [ 0.0017912400000000, 0.0000384000000000, 0.0017965400000000 ] - [ -0.0002690300000000, 0.0000000000000000, -0.0022432600000000 ] - [ -0.0009879500000000, -0.0005019000000000, -0.0019789100000000 ] - [ -0.0016745500000000, 0.0000000000000000, -0.0017668700000000 ] - [ -0.0009879500000000, 0.0005019000000000, -0.0019789100000000 ] - [ 0.0011998700000000, 0.0001325100000000, -0.0022231300000000 ] - [ 0.0011998700000000, -0.0001325100000000, -0.0022231300000000 ] - [ 0.0016090800000000, 0.0000448300000000, -0.0018048500000000 ] - [ 0.0016090800000000, -0.0000448300000000, -0.0018048500000000 ] - [ -0.0070540700000000, 0.0000000000000000, -0.0072086400000000 ] - [ -0.0025469700000000, 0.0003780200000000, 0.0020861200000000 ] - [ -0.0017394500000000, 0.0000000000000000, 0.0017674800000000 ] - [ -0.0025469700000000, -0.0003780200000000, 0.0020861200000000 ] - [ 0.0045663800000000, 0.0000242800000000, 0.0047193600000000 ] - [ 0.0045663800000000, -0.0000242800000000, 0.0047193600000000 ] - [ 0.0035936800000000, 0.0000293600000000, 0.0047863900000000 ] - [ 0.0035936800000000, -0.0000293600000000, 0.0047863900000000 ] - [ -0.0026397000000000, 0.0000000000000000, -0.0041794200000000 ] - [ -0.0030238800000000, -0.0004319100000000, -0.0042585800000000 ] - [ -0.0033297200000000, 0.0000000000000000, -0.0047261900000000 ] - [ -0.0030238800000000, 0.0004319100000000, -0.0042585800000000 ] - [ 0.0028598600000000, -0.0002188000000000, -0.0050282000000000 ] - [ 0.0028598600000000, 0.0002188000000000, -0.0050282000000000 ] - [ 0.0030741900000000, -0.0000086700000000, -0.0050624900000000 ] - [ 0.0030741900000000, 0.0000086700000000, -0.0050624900000000 ] - [ -0.0033102800000000, 0.0000000000000000, 0.0052772300000000 ] - [ -0.0033380200000000, 0.0002896100000000, 0.0052210700000000 ] - [ -0.0034741300000000, 0.0000000000000000, 0.0049268700000000 ] - [ -0.0033380200000000, -0.0002896100000000, 0.0052210700000000 ] - [ -0.0056287100000000, -0.0002247500000000, -0.0037660800000000 ] - [ -0.0056287100000000, 0.0002247500000000, -0.0037660800000000 ] - [ -0.0063474100000000, 0.0000400900000000, -0.0041001600000000 ] - [ -0.0063474100000000, -0.0000400900000000, -0.0041001600000000 ] - [ 0.0064313300000000, 0.0000000000000000, 0.0042685100000000 ] - [ 0.0064041700000000, -0.0000087300000000, 0.0042458200000000 ] - [ 0.0064614400000000, 0.0000000000000000, 0.0041493800000000 ] - [ 0.0064041700000000, 0.0000087300000000, 0.0042458200000000 ] - [ -0.0163680300000000, -0.0075729000000000, 0.0081367400000000 ] - [ -0.0163680300000000, 0.0075729000000000, 0.0081367400000000 ] - [ -0.0070695300000000, -0.0004144800000000, 0.0044036100000000 ] - [ -0.0070695300000000, 0.0004144800000000, 0.0044036100000000 ] - [ 0.0068936400000000, 0.0000000000000000, -0.0043795500000000 ] - [ 0.0068378500000000, 0.0002425100000000, -0.0043403500000000 ] - [ 0.0065587400000000, 0.0000000000000000, -0.0040735000000000 ] - [ 0.0068378500000000, -0.0002425100000000, -0.0043403500000000 ] - [ -0.0010710300000000, 0.0000000000000000, 0.0011264300000000 ] - [ -0.0011491000000000, -0.0000501700000000, 0.0012064900000000 ] - [ -0.0012324000000000, 0.0000000000000000, 0.0012494700000000 ] - [ -0.0011491000000000, 0.0000501700000000, 0.0012064900000000 ] - [ 0.0017820300000000, 0.0000427000000000, -0.0015983500000000 ] - [ 0.0017820300000000, -0.0000427000000000, -0.0015983500000000 ] - [ 0.0015073800000000, -0.0000621400000000, -0.0013887200000000 ] - [ 0.0015073800000000, 0.0000621400000000, -0.0013887200000000 ] - [ -0.0034152100000000, 0.0000000000000000, -0.0053240500000000 ] - [ -0.0022275100000000, 0.0002995300000000, -0.0015331100000000 ] - [ -0.0013785900000000, 0.0000000000000000, -0.0012288200000000 ] - [ -0.0022275100000000, -0.0002995300000000, -0.0015331100000000 ] - [ -0.0118670100000000, 0.0097523200000000, 0.0026281300000000 ] - [ -0.0118670100000000, -0.0097523200000000, 0.0026281300000000 ] - [ 0.0008645500000000, 0.0002505200000000, 0.0012917200000000 ] - [ 0.0008645500000000, -0.0002505200000000, 0.0012917200000000 ] - [ -0.0064136400000000, 0.0000000000000000, -0.0010268900000000 ] - [ -0.0022975200000000, -0.0009886100000000, -0.0000927500000000 ] - [ -0.0011166100000000, 0.0000000000000000, 0.0004633400000000 ] - [ -0.0022975200000000, 0.0009886100000000, -0.0000927500000000 ] - [ 0.0010340900000000, -0.0003322400000000, -0.0011980200000000 ] - [ 0.0010340900000000, 0.0003322400000000, -0.0011980200000000 ] - [ 0.0011288000000000, 0.0000277200000000, -0.0006312600000000 ] - [ 0.0011288000000000, -0.0000277200000000, -0.0006312600000000 ] - [ -0.0013213800000000, 0.0000000000000000, 0.0047573900000000 ] - [ -0.0008670700000000, 0.0012175400000000, 0.0011882400000000 ] - [ -0.0008761900000000, 0.0000000000000000, -0.0001529300000000 ] - [ -0.0008670700000000, -0.0012175400000000, 0.0011882400000000 ] - [ 0.0007007800000000, 0.0000638800000000, 0.0004442000000000 ] - [ 0.0007007800000000, -0.0000638800000000, 0.0004442000000000 ] - [ 0.0007504200000000, -0.0000976800000000, 0.0004789700000000 ] - [ 0.0007504200000000, 0.0000976800000000, 0.0004789700000000 ] - [ 0.0016069300000000, 0.0017580600000000, -0.0087884600000000 ] - [ 0.0016069300000000, -0.0017580600000000, -0.0087884600000000 ] - [ 0.0022781500000000, -0.0002845400000000, -0.0072169900000000 ] - [ 0.0022781500000000, 0.0002845400000000, -0.0072169900000000 ] - [ -0.0020523500000000, 0.0000000000000000, 0.0072965000000000 ] - [ -0.0021715900000000, -0.0001657500000000, 0.0071387200000000 ] - [ -0.0022426000000000, 0.0000000000000000, 0.0072748900000000 ] - [ -0.0021715900000000, 0.0001657500000000, 0.0071387200000000 ] - [ -0.0017785400000000, -0.0006411200000000, 0.0057663000000000 ] - [ -0.0017785400000000, 0.0006411200000000, 0.0057663000000000 ] - [ 0.0022263400000000, 0.0003773200000000, 0.0070592700000000 ] - [ 0.0022263400000000, -0.0003773200000000, 0.0070592700000000 ] - [ -0.0035930000000000, 0.0000000000000000, -0.0071151200000000 ] - [ -0.0029715800000000, -0.0000727600000000, -0.0071954800000000 ] - [ -0.0024672300000000, 0.0000000000000000, -0.0071458500000000 ] - [ -0.0029715800000000, 0.0000727600000000, -0.0071954800000000 ] - [ 0.0552272400000000, 0.0000000000000000, -0.0078464000000000 ] - [ 0.0074831300000000, 0.0001921300000000, -0.0089253900000000 ] - [ 0.0014270800000000, 0.0000000000000000, -0.0068380800000000 ] - [ 0.0074831300000000, -0.0001921300000000, -0.0089253900000000 ] - [ 0.0009688300000000, -0.0010061600000000, 0.0107173600000000 ] - [ 0.0009688300000000, 0.0010061600000000, 0.0107173600000000 ] - [ -0.0007035100000000, -0.0001121500000000, 0.0066234500000000 ] - [ -0.0007035100000000, 0.0001121500000000, 0.0066234500000000 ] - [ -0.0002822200000000, 0.0000000000000000, 0.0070358600000000 ] - [ 0.0001573400000000, -0.0002066300000000, 0.0068536300000000 ] - [ 0.0005351800000000, 0.0000000000000000, 0.0065285000000000 ] - [ 0.0001573400000000, 0.0002066300000000, 0.0068536300000000 ] - [ -0.0006400400000000, -0.0000292500000000, -0.0064115600000000 ] - [ -0.0006400400000000, 0.0000292500000000, -0.0064115600000000 ] - [ -0.0006320300000000, -0.0000148100000000, -0.0064731200000000 ] - [ -0.0006320300000000, 0.0000148100000000, -0.0064731200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017082400000000, 0.0003373000000000, 0.0017077800000000 ] - [ 0.0016377900000000, 0.0003357300000000, 0.0018124200000000 ] - [ 0.0016623300000000, -0.0004118300000000, 0.0019624500000000 ] - [ 0.0016802000000000, -0.0004170700000000, 0.0015722000000000 ] - [ -0.0016644300000000, 0.0016870900000000, -0.0017651100000000 ] - [ -0.0009528400000000, -0.0004813400000000, -0.0021167300000000 ] - [ -0.0016661700000000, -0.0005238200000000, -0.0017603700000000 ] - [ -0.0023777000000000, -0.0004801200000000, -0.0014143100000000 ] - [ 0.0013111300000000, 0.0001518500000000, -0.0025957800000000 ] - [ 0.0020337900000000, 0.0001495500000000, -0.0009385200000000 ] - [ 0.0017135700000000, -0.0003447900000000, -0.0014299400000000 ] - [ 0.0016255800000000, -0.0003358900000000, -0.0021137000000000 ] - [ -0.0016907800000000, 0.0005791600000000, 0.0017080000000000 ] - [ -0.0021237800000000, -0.0002008500000000, 0.0002729200000000 ] - [ -0.0016745000000000, -0.0004932700000000, 0.0017710200000000 ] - [ -0.0012095500000000, -0.0002028900000000, 0.0032637600000000 ] - [ 0.0035953400000000, 0.0003518900000000, 0.0038670100000000 ] - [ 0.0031283300000000, 0.0003608200000000, 0.0058966000000000 ] - [ 0.0033023500000000, -0.0006180900000000, 0.0051031500000000 ] - [ 0.0034317500000000, -0.0006112700000000, 0.0046455800000000 ] - [ -0.0033569800000000, 0.0015106200000000, -0.0048773600000000 ] - [ -0.0030661900000000, -0.0005170000000000, -0.0043789300000000 ] - [ -0.0033588400000000, -0.0006154000000000, -0.0048840200000000 ] - [ -0.0036479200000000, -0.0005162200000000, -0.0053747700000000 ] - [ 0.0033784100000000, 0.0004340300000000, -0.0047719200000000 ] - [ 0.0033478000000000, 0.0004316800000000, -0.0049817700000000 ] - [ 0.0033006500000000, -0.0005863300000000, -0.0052427800000000 ] - [ 0.0034135000000000, -0.0005820600000000, -0.0045331500000000 ] - [ -0.0033538800000000, 0.0005553700000000, 0.0048853700000000 ] - [ -0.0034201500000000, 0.0000805600000000, 0.0048683800000000 ] - [ -0.0033562400000000, -0.0005798500000000, 0.0048826500000000 ] - [ -0.0032930400000000, 0.0000774100000000, 0.0048967100000000 ] - [ -0.0062644100000000, 0.0004901500000000, -0.0039507700000000 ] - [ -0.0067743300000000, 0.0004839600000000, -0.0043694800000000 ] - [ -0.0065974500000000, -0.0005421600000000, -0.0044585000000000 ] - [ -0.0064277600000000, -0.0005442700000000, -0.0038525000000000 ] - [ 0.0065166900000000, 0.0003300600000000, 0.0041609600000000 ] - [ 0.0065929700000000, 0.0000185400000000, 0.0042180400000000 ] - [ 0.0065195200000000, -0.0003758500000000, 0.0041639200000000 ] - [ 0.0064552300000000, 0.0000209300000000, 0.0041075000000000 ] - [ 0.0008655200000000, 0.0099447100000000, 0.0010811400000000 ] - [ -0.0142460000000000, 0.0102888200000000, 0.0073756700000000 ] - [ -0.0060857200000000, -0.0025100900000000, 0.0039276000000000 ] - [ -0.0069477200000000, -0.0025061900000000, 0.0043967500000000 ] - [ 0.0065184400000000, 0.0013914400000000, -0.0041652900000000 ] - [ 0.0062281700000000, -0.0004630700000000, -0.0035140900000000 ] - [ 0.0065281400000000, -0.0005997700000000, -0.0041655900000000 ] - [ 0.0068113000000000, -0.0004557800000000, -0.0048126800000000 ] - [ -0.0012903400000000, 0.0003527300000000, 0.0012410600000000 ] - [ -0.0013033900000000, -0.0000189700000000, 0.0010954000000000 ] - [ -0.0012915300000000, -0.0003357400000000, 0.0012354100000000 ] - [ -0.0012756100000000, -0.0000195100000000, 0.0013831200000000 ] - [ 0.0010961500000000, 0.0002901700000000, -0.0009644300000000 ] - [ 0.0014813000000000, 0.0002970700000000, -0.0015226800000000 ] - [ 0.0014932300000000, -0.0004286800000000, -0.0013841800000000 ] - [ 0.0010921100000000, -0.0004298100000000, -0.0011167600000000 ] - [ -0.0012809900000000, 0.0020529200000000, -0.0011725300000000 ] - [ -0.0010534000000000, -0.0003908400000000, -0.0001397900000000 ] - [ -0.0012959800000000, -0.0006302000000000, -0.0012361700000000 ] - [ -0.0015293400000000, -0.0003861600000000, -0.0023401800000000 ] - [ -0.0094321100000000, 0.0117554800000000, 0.0025241000000000 ] - [ 0.0124218100000000, 0.0121286200000000, -0.0001261700000000 ] - [ 0.0009094800000000, -0.0022368700000000, 0.0014488700000000 ] - [ 0.0016561500000000, -0.0022375400000000, 0.0010431900000000 ] - [ -0.0009121600000000, -0.0033687200000000, 0.0004984000000000 ] - [ 0.0004124700000000, 0.0012477600000000, 0.0012374400000000 ] - [ -0.0008640800000000, 0.0008281900000000, 0.0004862400000000 ] - [ -0.0021838400000000, 0.0012222600000000, -0.0002887500000000 ] - [ 0.0009646800000000, -0.0005979700000000, -0.0001065700000000 ] - [ 0.0007888600000000, -0.0005911400000000, -0.0008621000000000 ] - [ 0.0008069000000000, 0.0004081400000000, -0.0007623700000000 ] - [ 0.0009602400000000, 0.0003881600000000, -0.0001930900000000 ] - [ -0.0008614000000000, -0.0035842500000000, -0.0004971600000000 ] - [ -0.0012406200000000, 0.0016073200000000, 0.0013049000000000 ] - [ -0.0008822100000000, 0.0009155700000000, -0.0004685300000000 ] - [ -0.0005705500000000, 0.0015828600000000, -0.0022695400000000 ] - [ 0.0007998900000000, -0.0003392700000000, 0.0006418000000000 ] - [ 0.0009348700000000, -0.0003470200000000, 0.0003269000000000 ] - [ 0.0009084400000000, 0.0002343900000000, 0.0002933500000000 ] - [ 0.0008251800000000, 0.0002187600000000, 0.0006383200000000 ] - [ 0.0019905800000000, -0.0009221200000000, -0.0078223200000000 ] - [ 0.0026197900000000, -0.0009256600000000, -0.0065449600000000 ] - [ 0.0024396600000000, 0.0010083400000000, -0.0065721500000000 ] - [ 0.0021832000000000, 0.0010181500000000, -0.0077879600000000 ] - [ -0.0023064100000000, -0.0009707400000000, 0.0071739900000000 ] - [ -0.0023082400000000, 0.0001722100000000, 0.0071489600000000 ] - [ -0.0023052900000000, 0.0009360400000000, 0.0071788800000000 ] - [ -0.0022898700000000, 0.0001780300000000, 0.0072029700000000 ] - [ 0.0065042700000000, -0.0008837300000000, 0.0089412600000000 ] - [ -0.0018942300000000, -0.0008757100000000, 0.0053999000000000 ] - [ 0.0019322700000000, 0.0010002300000000, 0.0070568600000000 ] - [ 0.0026642900000000, 0.0009855300000000, 0.0072819900000000 ] - [ -0.0023014700000000, -0.0016994000000000, -0.0071681600000000 ] - [ -0.0023351900000000, 0.0005328100000000, -0.0078744500000000 ] - [ -0.0023087300000000, 0.0009266900000000, -0.0071635400000000 ] - [ -0.0022848500000000, 0.0005201500000000, -0.0064523700000000 ] - [ 0.0006765500000000, -0.0546875000000000, -0.0065767500000000 ] - [ 0.0009070800000000, 0.0088025700000000, -0.0066141400000000 ] - [ 0.0007225700000000, 0.0026255600000000, -0.0065581300000000 ] - [ 0.0005225500000000, 0.0087082100000000, -0.0064823600000000 ] - [ 0.0002958100000000, -0.0009988300000000, 0.0121179300000000 ] - [ -0.0017308300000000, -0.0009955900000000, 0.0009572100000000 ] - [ -0.0006064700000000, 0.0011229300000000, 0.0059952300000000 ] - [ -0.0008195200000000, 0.0011103900000000, 0.0071090300000000 ] - [ 0.0007157200000000, -0.0008031700000000, 0.0065475500000000 ] - [ 0.0005079000000000, 0.0001028800000000, 0.0071646300000000 ] - [ 0.0007109800000000, 0.0007878400000000, 0.0065439100000000 ] - [ 0.0009212700000000, 0.0001026500000000, 0.0059338500000000 ] - [ -0.0006834300000000, -0.0002613400000000, -0.0067179200000000 ] - [ -0.0007436300000000, -0.0002647800000000, -0.0063706800000000 ] - [ -0.0007018200000000, 0.0002863300000000, -0.0065519100000000 ] - [ -0.0007290500000000, 0.0002769500000000, -0.0065233900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016612700000000, -0.0001189900000000, 0.0013700800000000 ] - [ 0.0016612700000000, 0.0001189900000000, 0.0013700800000000 ] - [ 0.0018486100000000, -0.0000127000000000, 0.0015831200000000 ] - [ 0.0018486100000000, 0.0000127000000000, 0.0015831200000000 ] - [ -0.0012435800000000, 0.0000000000000000, -0.0012915300000000 ] - [ -0.0015993800000000, -0.0000950600000000, -0.0013399600000000 ] - [ -0.0016710300000000, 0.0000000000000000, -0.0014906700000000 ] - [ -0.0015993800000000, 0.0000950600000000, -0.0013399600000000 ] - [ 0.0015092100000000, -0.0005758700000000, -0.0038468700000000 ] - [ 0.0015092100000000, 0.0005758700000000, -0.0038468700000000 ] - [ 0.0016112400000000, -0.0000766100000000, -0.0021093500000000 ] - [ 0.0016112400000000, 0.0000766100000000, -0.0021093500000000 ] - [ 0.0050073700000000, 0.0000000000000000, 0.0198322500000000 ] - [ -0.0018312000000000, -0.0007818100000000, 0.0024374800000000 ] - [ -0.0016962500000000, 0.0000000000000000, 0.0016207900000000 ] - [ -0.0018312000000000, 0.0007818100000000, 0.0024374800000000 ] - [ 0.0037005300000000, -0.0000460700000000, 0.0053109500000000 ] - [ 0.0037005300000000, 0.0000460700000000, 0.0053109500000000 ] - [ 0.0033617400000000, 0.0000172800000000, 0.0050387700000000 ] - [ 0.0033617400000000, -0.0000172800000000, 0.0050387700000000 ] - [ -0.0037971500000000, 0.0000000000000000, -0.0036566800000000 ] - [ -0.0030797700000000, -0.0000451700000000, -0.0043805500000000 ] - [ -0.0032395500000000, 0.0000000000000000, -0.0049153500000000 ] - [ -0.0030797700000000, 0.0000451700000000, -0.0043805500000000 ] - [ 0.0036277400000000, 0.0008605700000000, -0.0067045900000000 ] - [ 0.0036277400000000, -0.0008605700000000, -0.0067045900000000 ] - [ 0.0032289400000000, 0.0000190800000000, -0.0052096200000000 ] - [ 0.0032289400000000, -0.0000190800000000, -0.0052096200000000 ] - [ -0.0036075300000000, 0.0000000000000000, 0.0030040300000000 ] - [ -0.0034024500000000, -0.0010408700000000, 0.0038044200000000 ] - [ -0.0033577000000000, 0.0000000000000000, 0.0048635400000000 ] - [ -0.0034024500000000, 0.0010408700000000, 0.0038044200000000 ] - [ -0.0076956000000000, 0.0007512600000000, -0.0042714500000000 ] - [ -0.0076956000000000, -0.0007512600000000, -0.0042714500000000 ] - [ -0.0065503800000000, -0.0000550000000000, -0.0040867000000000 ] - [ -0.0065503800000000, 0.0000550000000000, -0.0040867000000000 ] - [ 0.0062784200000000, 0.0000000000000000, 0.0033925400000000 ] - [ 0.0066051500000000, 0.0000554400000000, 0.0037058000000000 ] - [ 0.0066041700000000, 0.0000000000000000, 0.0041451200000000 ] - [ 0.0066051500000000, -0.0000554400000000, 0.0037058000000000 ] - [ -0.0106916700000000, -0.0028936200000000, 0.0074753500000000 ] - [ -0.0106916700000000, 0.0028936200000000, 0.0074753500000000 ] - [ -0.0066794700000000, -0.0002061600000000, 0.0044469900000000 ] - [ -0.0066794700000000, 0.0002061600000000, 0.0044469900000000 ] - [ 0.0082019600000000, 0.0000000000000000, -0.0047064100000000 ] - [ 0.0074253400000000, 0.0008808200000000, -0.0049370300000000 ] - [ 0.0066894900000000, 0.0000000000000000, -0.0043422900000000 ] - [ 0.0074253400000000, -0.0008808200000000, -0.0049370300000000 ] - [ -0.0015023800000000, 0.0000000000000000, 0.0010842800000000 ] - [ -0.0015281500000000, -0.0000476000000000, 0.0012182800000000 ] - [ -0.0014397500000000, 0.0000000000000000, 0.0013568700000000 ] - [ -0.0015281500000000, 0.0000476000000000, 0.0012182800000000 ] - [ 0.0014226200000000, 0.0001907200000000, -0.0017572700000000 ] - [ 0.0014226200000000, -0.0001907200000000, -0.0017572700000000 ] - [ 0.0013880800000000, -0.0001486800000000, -0.0015270800000000 ] - [ 0.0013880800000000, 0.0001486800000000, -0.0015270800000000 ] - [ 0.0047582500000000, 0.0000000000000000, 0.0267892300000000 ] - [ -0.0015778400000000, 0.0009991300000000, -0.0009750700000000 ] - [ -0.0014551500000000, 0.0000000000000000, -0.0013915100000000 ] - [ -0.0015778400000000, -0.0009991300000000, -0.0009750700000000 ] - [ 0.0001139000000000, 0.0009071500000000, 0.0039713900000000 ] - [ 0.0001139000000000, -0.0009071500000000, 0.0039713900000000 ] - [ 0.0012374100000000, 0.0000393300000000, 0.0016307800000000 ] - [ 0.0012374100000000, -0.0000393300000000, 0.0016307800000000 ] - [ 0.0002448400000000, 0.0000000000000000, -0.0022204500000000 ] - [ -0.0013950800000000, -0.0001971700000000, -0.0003906700000000 ] - [ -0.0010678800000000, 0.0000000000000000, 0.0002004500000000 ] - [ -0.0013950800000000, 0.0001971700000000, -0.0003906700000000 ] - [ 0.0029050300000000, 0.0017245000000000, 0.0007962600000000 ] - [ 0.0029050300000000, -0.0017245000000000, 0.0007962600000000 ] - [ 0.0012143500000000, -0.0001257000000000, -0.0002832500000000 ] - [ 0.0012143500000000, 0.0001257000000000, -0.0002832500000000 ] - [ -0.0055887500000000, 0.0000000000000000, 0.0037906300000000 ] - [ -0.0012908600000000, 0.0006803900000000, 0.0000900000000000 ] - [ -0.0010585600000000, 0.0000000000000000, -0.0002973400000000 ] - [ -0.0012908600000000, -0.0006803900000000, 0.0000900000000000 ] - [ 0.0009969200000000, -0.0000694300000000, 0.0013467400000000 ] - [ 0.0009969200000000, 0.0000694300000000, 0.0013467400000000 ] - [ 0.0011743100000000, -0.0000440100000000, 0.0008418000000000 ] - [ 0.0011743100000000, 0.0000440100000000, 0.0008418000000000 ] - [ 0.0038847500000000, -0.0054849600000000, -0.0026744800000000 ] - [ 0.0038847500000000, 0.0054849600000000, -0.0026744800000000 ] - [ 0.0023301300000000, 0.0004420700000000, -0.0070631400000000 ] - [ 0.0023301300000000, -0.0004420700000000, -0.0070631400000000 ] - [ -0.0025046900000000, 0.0000000000000000, 0.0092506400000000 ] - [ -0.0023338600000000, 0.0000169600000000, 0.0085140400000000 ] - [ -0.0023987100000000, 0.0000000000000000, 0.0073631400000000 ] - [ -0.0023338600000000, -0.0000169600000000, 0.0085140400000000 ] - [ 0.0009111800000000, 0.0005904900000000, 0.0056175300000000 ] - [ 0.0009111800000000, -0.0005904900000000, 0.0056175300000000 ] - [ 0.0022469700000000, 0.0000530600000000, 0.0069604200000000 ] - [ 0.0022469700000000, -0.0000530600000000, 0.0069604200000000 ] - [ -0.0025650600000000, 0.0000000000000000, -0.0074071100000000 ] - [ -0.0029146000000000, -0.0002083600000000, -0.0073268000000000 ] - [ -0.0024871400000000, 0.0000000000000000, -0.0071586300000000 ] - [ -0.0029146000000000, 0.0002083600000000, -0.0073268000000000 ] - [ 0.0018667200000000, 0.0000000000000000, -0.0730919400000000 ] - [ 0.0031144800000000, 0.0000895500000000, -0.0082162200000000 ] - [ 0.0009503500000000, 0.0000000000000000, -0.0067821400000000 ] - [ 0.0031144800000000, -0.0000895500000000, -0.0082162200000000 ] - [ -0.0048706200000000, 0.0055689300000000, 0.0091056700000000 ] - [ -0.0048706200000000, -0.0055689300000000, 0.0091056700000000 ] - [ -0.0007708600000000, -0.0005482700000000, 0.0066365500000000 ] - [ -0.0007708600000000, 0.0005482700000000, 0.0066365500000000 ] - [ 0.0012064300000000, 0.0000000000000000, 0.0070654900000000 ] - [ 0.0009690300000000, 0.0006377100000000, 0.0066219900000000 ] - [ 0.0006823400000000, 0.0000000000000000, 0.0064948500000000 ] - [ 0.0009690300000000, -0.0006377100000000, 0.0066219900000000 ] - [ -0.0005791100000000, 0.0001345500000000, -0.0058435400000000 ] - [ -0.0005791100000000, -0.0001345500000000, -0.0058435400000000 ] - [ -0.0006027700000000, 0.0000055600000000, -0.0063316700000000 ] - [ -0.0006027700000000, -0.0000055600000000, -0.0063316700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0016709000000000, 0.0001412200000000, 0.0020852200000000 ] - [ 0.0016709000000000, -0.0001412200000000, 0.0020852200000000 ] - [ 0.0014855300000000, -0.0000382100000000, 0.0018623900000000 ] - [ 0.0014855300000000, 0.0000382100000000, 0.0018623900000000 ] - [ -0.0021103300000000, 0.0000000000000000, -0.0021263600000000 ] - [ -0.0017387800000000, 0.0000898100000000, -0.0020939400000000 ] - [ -0.0016457100000000, 0.0000000000000000, -0.0019283700000000 ] - [ -0.0017387800000000, -0.0000898100000000, -0.0020939400000000 ] - [ 0.0018127700000000, 0.0005808400000000, 0.0003918700000000 ] - [ 0.0018127700000000, -0.0005808400000000, 0.0003918700000000 ] - [ 0.0016971300000000, 0.0000753900000000, -0.0013353500000000 ] - [ 0.0016971300000000, -0.0000753900000000, -0.0013353500000000 ] - [ -0.0079571300000000, 0.0000000000000000, -0.0155049500000000 ] - [ -0.0015590200000000, 0.0007351300000000, 0.0009648500000000 ] - [ -0.0016996300000000, 0.0000000000000000, 0.0017158400000000 ] - [ -0.0015590200000000, -0.0007351300000000, 0.0009648500000000 ] - [ 0.0029791200000000, 0.0000958600000000, 0.0045166300000000 ] - [ 0.0029791200000000, -0.0000958600000000, 0.0045166300000000 ] - [ 0.0032819100000000, -0.0000920800000000, 0.0048459800000000 ] - [ 0.0032819100000000, 0.0000920800000000, 0.0048459800000000 ] - [ -0.0029002400000000, 0.0000000000000000, -0.0062525200000000 ] - [ -0.0036016600000000, 0.0000059800000000, -0.0055656100000000 ] - [ -0.0033681600000000, 0.0000000000000000, -0.0050126500000000 ] - [ -0.0036016600000000, -0.0000059800000000, -0.0055656100000000 ] - [ 0.0030098800000000, -0.0008960100000000, -0.0031728900000000 ] - [ 0.0030098800000000, 0.0008960100000000, -0.0031728900000000 ] - [ 0.0033819400000000, -0.0000417300000000, -0.0046389800000000 ] - [ 0.0033819400000000, 0.0000417300000000, -0.0046389800000000 ] - [ -0.0030658700000000, 0.0000000000000000, 0.0069013700000000 ] - [ -0.0032937200000000, 0.0009827800000000, 0.0061170100000000 ] - [ -0.0032968800000000, 0.0000000000000000, 0.0050620000000000 ] - [ -0.0032937200000000, -0.0009827800000000, 0.0061170100000000 ] - [ -0.0054028800000000, -0.0007297900000000, -0.0040957700000000 ] - [ -0.0054028800000000, 0.0007297900000000, -0.0040957700000000 ] - [ -0.0065452700000000, 0.0000509000000000, -0.0042909600000000 ] - [ -0.0065452700000000, -0.0000509000000000, -0.0042909600000000 ] - [ 0.0068496700000000, 0.0000000000000000, 0.0049988500000000 ] - [ 0.0065076100000000, -0.0000841000000000, 0.0046861800000000 ] - [ 0.0065560500000000, 0.0000000000000000, 0.0042911800000000 ] - [ 0.0065076100000000, 0.0000841000000000, 0.0046861800000000 ] - [ -0.0024531100000000, 0.0028719200000000, 0.0008796800000000 ] - [ -0.0024531100000000, -0.0028719200000000, 0.0008796800000000 ] - [ -0.0064058600000000, 0.0002202200000000, 0.0039484400000000 ] - [ -0.0064058600000000, -0.0002202200000000, 0.0039484400000000 ] - [ 0.0049608200000000, 0.0000000000000000, -0.0036868400000000 ] - [ 0.0057462500000000, -0.0008822200000000, -0.0034744100000000 ] - [ 0.0064203400000000, 0.0000000000000000, -0.0040850800000000 ] - [ 0.0057462500000000, 0.0008822200000000, -0.0034744100000000 ] - [ -0.0011376900000000, 0.0000000000000000, 0.0015646800000000 ] - [ -0.0011670300000000, -0.0000068700000000, 0.0014816400000000 ] - [ -0.0012697300000000, 0.0000000000000000, 0.0013181700000000 ] - [ -0.0011670300000000, 0.0000068700000000, 0.0014816400000000 ] - [ 0.0012518400000000, -0.0001488800000000, -0.0008794600000000 ] - [ 0.0012518400000000, 0.0001488800000000, -0.0008794600000000 ] - [ 0.0013148900000000, 0.0001591800000000, -0.0011636800000000 ] - [ 0.0013148900000000, -0.0001591800000000, -0.0011636800000000 ] - [ -0.0076926100000000, 0.0000000000000000, -0.0308372400000000 ] - [ -0.0011411000000000, -0.0010095300000000, -0.0016808100000000 ] - [ -0.0012548900000000, 0.0000000000000000, -0.0012877100000000 ] - [ -0.0011411000000000, 0.0010095300000000, -0.0016808100000000 ] - [ 0.0024901300000000, -0.0008230300000000, -0.0012877400000000 ] - [ 0.0024901300000000, 0.0008230300000000, -0.0012877400000000 ] - [ 0.0014193800000000, -0.0000644100000000, 0.0010619900000000 ] - [ 0.0014193800000000, 0.0000644100000000, 0.0010619900000000 ] - [ -0.0021383500000000, 0.0000000000000000, 0.0030406200000000 ] - [ -0.0005165700000000, 0.0001982900000000, 0.0012519200000000 ] - [ -0.0008770200000000, 0.0000000000000000, 0.0006665700000000 ] - [ -0.0005165700000000, -0.0001982900000000, 0.0012519200000000 ] - [ -0.0009961700000000, -0.0017143700000000, -0.0016723300000000 ] - [ -0.0009961700000000, 0.0017143700000000, -0.0016723300000000 ] - [ 0.0006857900000000, 0.0001476400000000, -0.0005968900000000 ] - [ 0.0006857900000000, -0.0001476400000000, -0.0005968900000000 ] - [ 0.0035980600000000, 0.0000000000000000, -0.0046114600000000 ] - [ -0.0005746600000000, -0.0007265500000000, -0.0009862800000000 ] - [ -0.0008661100000000, 0.0000000000000000, -0.0005521400000000 ] - [ -0.0005746600000000, 0.0007265500000000, -0.0009862800000000 ] - [ 0.0009395600000000, 0.0000481300000000, -0.0004622100000000 ] - [ 0.0009395600000000, -0.0000481300000000, -0.0004622100000000 ] - [ 0.0007937000000000, 0.0000392900000000, 0.0000581500000000 ] - [ 0.0007937000000000, -0.0000392900000000, 0.0000581500000000 ] - [ 0.0008258900000000, 0.0054623000000000, -0.0116545900000000 ] - [ 0.0008258900000000, -0.0054623000000000, -0.0116545900000000 ] - [ 0.0023759300000000, -0.0004252500000000, -0.0072886200000000 ] - [ 0.0023759300000000, 0.0004252500000000, -0.0072886200000000 ] - [ -0.0021692600000000, 0.0000000000000000, 0.0051275000000000 ] - [ -0.0023101000000000, -0.0000163400000000, 0.0057962500000000 ] - [ -0.0022572700000000, 0.0000000000000000, 0.0069913600000000 ] - [ -0.0023101000000000, 0.0000163400000000, 0.0057962500000000 ] - [ 0.0037947400000000, -0.0006045400000000, 0.0087515300000000 ] - [ 0.0037947400000000, 0.0006045400000000, 0.0087515300000000 ] - [ 0.0024078100000000, -0.0000366500000000, 0.0074307800000000 ] - [ 0.0024078100000000, 0.0000366500000000, 0.0074307800000000 ] - [ -0.0021137100000000, 0.0000000000000000, -0.0069130900000000 ] - [ -0.0017563500000000, 0.0002429400000000, -0.0070195800000000 ] - [ -0.0021818600000000, 0.0000000000000000, -0.0072039700000000 ] - [ -0.0017563500000000, -0.0002429400000000, -0.0070195800000000 ] - [ -0.0004486200000000, 0.0000000000000000, 0.0605319200000000 ] - [ -0.0016543200000000, -0.0000743400000000, -0.0048760500000000 ] - [ 0.0004355400000000, 0.0000000000000000, -0.0062301700000000 ] - [ -0.0016543200000000, 0.0000743400000000, -0.0048760500000000 ] - [ 0.0034638100000000, -0.0056108500000000, 0.0039340100000000 ] - [ 0.0034638100000000, 0.0056108500000000, 0.0039340100000000 ] - [ -0.0006514500000000, 0.0005599700000000, 0.0064226400000000 ] - [ -0.0006514500000000, -0.0005599700000000, 0.0064226400000000 ] - [ 0.0002524900000000, 0.0000000000000000, 0.0060355600000000 ] - [ 0.0004361800000000, -0.0006083300000000, 0.0064414700000000 ] - [ 0.0007577900000000, 0.0000000000000000, 0.0065934300000000 ] - [ 0.0004361800000000, 0.0006083300000000, 0.0064414700000000 ] - [ -0.0008756100000000, -0.0001717800000000, -0.0072412600000000 ] - [ -0.0008756100000000, 0.0001717800000000, -0.0072412600000000 ] - [ -0.0008189100000000, -0.0000112300000000, -0.0067545000000000 ] - [ -0.0008189100000000, 0.0000112300000000, -0.0067545000000000 ]