# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b8e6541-8e03-47a4-8f9a-1cb248ef3e2d/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 BaLaI5 / P2_1/m (11) / materials id 755350](https://mdr.nims.go.jp/datasets/44f6e7f4-3e32-4d14-81f7-fb6e9961a601) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.662019389999999, 0.000000000000000, 0.038244840000000 ] # a - [ 0.000000000000000, 4.760383230000000, 0.000000000000000 ] # b - [ -0.023097790000000, 0.000000000000000, 14.777496060000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.442465830000000, 0.250000000000000, 0.345931320000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.557534170000000, 0.750000000000000, 0.654068680000000 ] mass: 137.327000 - symbol: La # 3 coordinates: [ 0.076317210000000, 0.750000000000000, 0.149834140000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.923682790000000, 0.250000000000000, 0.850165860000000 ] mass: 138.905470 - symbol: I # 5 coordinates: [ 0.442460790000000, 0.750000000000000, 0.165320140000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.322732600000000, 0.250000000000000, 0.568316940000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.187074350000000, 0.250000000000000, 0.013835940000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.137549490000000, 0.750000000000000, 0.358631770000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.147228000000000, 0.750000000000000, 0.791231350000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.852772000000000, 0.250000000000000, 0.208768650000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.862450510000000, 0.250000000000000, 0.641368230000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.812925650000000, 0.750000000000000, 0.986164060000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.677267400000000, 0.750000000000000, 0.431683060000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.557539210000000, 0.250000000000000, 0.834679860000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.115445723894752, 0.000000000000000, 0.000180446069895 ] # a* - [ 0.000000000000000, 0.210067121003617, 0.000000000000000 ] # b* - [ -0.000298778847317, 0.000000000000000, 0.067669995972845 ] # c*unit_cell: lattice: - [ 8.662019389999999, 0.000000000000000, 0.038244840000000 ] # a - [ 0.000000000000000, 4.760383230000000, 0.000000000000000 ] # b - [ -0.023097790000000, 0.000000000000000, 14.777496060000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.442465830000000, 0.250000000000000, 0.345931320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.557534170000000, 0.750000000000000, 0.654068680000000 ] mass: 137.327000 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.076317210000000, 0.750000000000000, 0.149834140000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.923682790000000, 0.250000000000000, 0.850165860000000 ] mass: 138.905470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.442460790000000, 0.750000000000000, 0.165320140000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.322732600000000, 0.250000000000000, 0.568316940000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.187074350000000, 0.250000000000000, 0.013835940000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.137549490000000, 0.750000000000000, 0.358631770000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.147228000000000, 0.750000000000000, 0.791231350000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.852772000000000, 0.250000000000000, 0.208768650000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.862450510000000, 0.250000000000000, 0.641368230000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.812925650000000, 0.750000000000000, 0.986164060000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.677267400000000, 0.750000000000000, 0.431683060000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.557539210000000, 0.250000000000000, 0.834679860000000 ] mass: 126.904470 reduced_to: 14supercell: lattice: - [ 17.324038779999999, 0.000000000000000, 0.076489680000000 ] # a - [ 0.000000000000000, 19.041532920000002, 0.000000000000000 ] # b - [ -0.023097790000000, 0.000000000000000, 14.777496060000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.221232915000000, 0.062500000000000, 0.345931320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.721232915000000, 0.062500000000000, 0.345931320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.221232915000000, 0.312500000000000, 0.345931320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.721232915000000, 0.312500000000000, 0.345931320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.221232915000000, 0.562500000000000, 0.345931320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.721232915000000, 0.562500000000000, 0.345931320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.221232915000000, 0.812500000000000, 0.345931320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.721232915000000, 0.812500000000000, 0.345931320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.278767085000000, 0.187500000000000, 0.654068680000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.778767085000000, 0.187500000000000, 0.654068680000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.278767085000000, 0.437500000000000, 0.654068680000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.778767085000000, 0.437500000000000, 0.654068680000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.278767085000000, 0.687500000000000, 0.654068680000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.778767085000000, 0.687500000000000, 0.654068680000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.278767085000000, 0.937500000000000, 0.654068680000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.778767085000000, 0.937500000000000, 0.654068680000000 ] mass: 137.327000 reduced_to: 9 - symbol: La # 17 coordinates: [ 0.038158605000000, 0.187500000000000, 0.149834140000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.538158605000000, 0.187500000000000, 0.149834140000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.038158605000000, 0.437500000000000, 0.149834140000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.538158605000000, 0.437500000000000, 0.149834140000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.038158605000000, 0.687500000000000, 0.149834140000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 22 coordinates: [ 0.538158605000000, 0.687500000000000, 0.149834140000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 23 coordinates: [ 0.038158605000000, 0.937500000000000, 0.149834140000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 24 coordinates: [ 0.538158605000000, 0.937500000000000, 0.149834140000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 25 coordinates: [ 0.461841395000000, 0.062500000000000, 0.850165860000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.961841395000000, 0.062500000000000, 0.850165860000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.461841395000000, 0.312500000000000, 0.850165860000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 28 coordinates: [ 0.961841395000000, 0.312500000000000, 0.850165860000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 29 coordinates: [ 0.461841395000000, 0.562500000000000, 0.850165860000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 30 coordinates: [ 0.961841395000000, 0.562500000000000, 0.850165860000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 31 coordinates: [ 0.461841395000000, 0.812500000000000, 0.850165860000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 32 coordinates: [ 0.961841395000000, 0.812500000000000, 0.850165860000000 ] mass: 138.905470 reduced_to: 25 - symbol: I # 33 coordinates: [ 0.221230395000000, 0.187500000000000, 0.165320140000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.721230395000000, 0.187500000000000, 0.165320140000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.221230395000000, 0.437500000000000, 0.165320140000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.721230395000000, 0.437500000000000, 0.165320140000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.221230395000000, 0.687500000000000, 0.165320140000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 38 coordinates: [ 0.721230395000000, 0.687500000000000, 0.165320140000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 39 coordinates: [ 0.221230395000000, 0.937500000000000, 0.165320140000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 40 coordinates: [ 0.721230395000000, 0.937500000000000, 0.165320140000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 41 coordinates: [ 0.161366300000000, 0.062500000000000, 0.568316940000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.661366300000000, 0.062500000000000, 0.568316940000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.161366300000000, 0.312500000000000, 0.568316940000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.661366300000000, 0.312500000000000, 0.568316940000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.161366300000000, 0.562500000000000, 0.568316940000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 46 coordinates: [ 0.661366300000000, 0.562500000000000, 0.568316940000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 47 coordinates: [ 0.161366300000000, 0.812500000000000, 0.568316940000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 48 coordinates: [ 0.661366300000000, 0.812500000000000, 0.568316940000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.093537175000000, 0.062500000000000, 0.013835940000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.593537175000000, 0.062500000000000, 0.013835940000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.093537175000000, 0.312500000000000, 0.013835940000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.593537175000000, 0.312500000000000, 0.013835940000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.093537175000000, 0.562500000000000, 0.013835940000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.593537175000000, 0.562500000000000, 0.013835940000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.093537175000000, 0.812500000000000, 0.013835940000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.593537175000000, 0.812500000000000, 0.013835940000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.068774745000000, 0.187500000000000, 0.358631770000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.568774745000000, 0.187500000000000, 0.358631770000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.068774745000000, 0.437500000000000, 0.358631770000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.568774745000000, 0.437500000000000, 0.358631770000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.068774745000000, 0.687500000000000, 0.358631770000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 62 coordinates: [ 0.568774745000000, 0.687500000000000, 0.358631770000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 63 coordinates: [ 0.068774745000000, 0.937500000000000, 0.358631770000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 64 coordinates: [ 0.568774745000000, 0.937500000000000, 0.358631770000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 65 coordinates: [ 0.073614000000000, 0.187500000000000, 0.791231350000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.573614000000000, 0.187500000000000, 0.791231350000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.073614000000000, 0.437500000000000, 0.791231350000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.573614000000000, 0.437500000000000, 0.791231350000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.073614000000000, 0.687500000000000, 0.791231350000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.573614000000000, 0.687500000000000, 0.791231350000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.073614000000000, 0.937500000000000, 0.791231350000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.573614000000000, 0.937500000000000, 0.791231350000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.426386000000000, 0.062500000000000, 0.208768650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.926386000000000, 0.062500000000000, 0.208768650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.426386000000000, 0.312500000000000, 0.208768650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.926386000000000, 0.312500000000000, 0.208768650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.426386000000000, 0.562500000000000, 0.208768650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.926386000000000, 0.562500000000000, 0.208768650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.426386000000000, 0.812500000000000, 0.208768650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.926386000000000, 0.812500000000000, 0.208768650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.431225255000000, 0.062500000000000, 0.641368230000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.931225255000000, 0.062500000000000, 0.641368230000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.431225255000000, 0.312500000000000, 0.641368230000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.931225255000000, 0.312500000000000, 0.641368230000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.431225255000000, 0.562500000000000, 0.641368230000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.931225255000000, 0.562500000000000, 0.641368230000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.431225255000000, 0.812500000000000, 0.641368230000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.931225255000000, 0.812500000000000, 0.641368230000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.406462825000000, 0.187500000000000, 0.986164060000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.906462825000000, 0.187500000000000, 0.986164060000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.406462825000000, 0.437500000000000, 0.986164060000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.906462825000000, 0.437500000000000, 0.986164060000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.406462825000000, 0.687500000000000, 0.986164060000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.906462825000000, 0.687500000000000, 0.986164060000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.406462825000000, 0.937500000000000, 0.986164060000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.906462825000000, 0.937500000000000, 0.986164060000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 97 coordinates: [ 0.338633700000000, 0.187500000000000, 0.431683060000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.838633700000000, 0.187500000000000, 0.431683060000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.338633700000000, 0.437500000000000, 0.431683060000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.838633700000000, 0.437500000000000, 0.431683060000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.338633700000000, 0.687500000000000, 0.431683060000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.838633700000000, 0.687500000000000, 0.431683060000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.338633700000000, 0.937500000000000, 0.431683060000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.838633700000000, 0.937500000000000, 0.431683060000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.278769605000000, 0.062500000000000, 0.834679860000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.778769605000000, 0.062500000000000, 0.834679860000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.278769605000000, 0.312500000000000, 0.834679860000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.778769605000000, 0.312500000000000, 0.834679860000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.278769605000000, 0.562500000000000, 0.834679860000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 110 coordinates: [ 0.778769605000000, 0.562500000000000, 0.834679860000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 111 coordinates: [ 0.278769605000000, 0.812500000000000, 0.834679860000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 112 coordinates: [ 0.778769605000000, 0.812500000000000, 0.834679860000000 ] mass: 126.904470 reduced_to: 105born_effective_charge:- # 1 (Ba) - [ 2.218737770000000, 0.000000000000000, 0.307894350000000 ] - [ 0.000000000000000, 2.863678340000000, 0.000000000000000 ] - [ 0.349210320000000, 0.000000000000000, 2.574621470000000 ]- # 2 (Ba) - [ 2.218737770000000, 0.000000000000000, 0.307894350000000 ] - [ 0.000000000000000, 2.863678340000000, 0.000000000000000 ] - [ 0.349210320000000, 0.000000000000000, 2.574621470000000 ]- # 3 (La) - [ 3.035797190000000, 0.000000000000000, 0.557496590000000 ] - [ 0.000000000000000, 3.927980220000000, 0.000000000000000 ] - [ 0.490448510000000, 0.000000000000000, 3.538229730000000 ]- # 4 (La) - [ 3.035797190000000, 0.000000000000000, 0.557496590000000 ] - [ 0.000000000000000, 3.927980220000000, 0.000000000000000 ] - [ 0.490448510000000, 0.000000000000000, 3.538229730000000 ]- # 5 (I) - [ -1.587897480000000, 0.000000000000000, -0.351520630000000 ] - [ 0.000000000000000, -1.006464880000000, 0.000000000000000 ] - [ -0.323916540000000, 0.000000000000000, -0.983934770000000 ]- # 6 (I) - [ -0.947552840000000, 0.000000000000000, -0.232021680000000 ] - [ 0.000000000000000, -1.330690070000000, 0.000000000000000 ] - [ -0.212872660000000, 0.000000000000000, -1.617424450000000 ]- # 7 (I) - [ -0.533402420000000, 0.000000000000000, -0.236289050000000 ] - [ 0.000000000000000, -1.515435600000000, 0.000000000000000 ] - [ -0.235043540000000, 0.000000000000000, -1.422394980000000 ]- # 8 (I) - [ -0.922277400000000, 0.000000000000000, -0.422911680000000 ] - [ 0.000000000000000, -1.008214670000000, 0.000000000000000 ] - [ -0.497189710000000, 0.000000000000000, -1.478496680000000 ]- # 9 (I) - [ -1.263404820000000, 0.000000000000000, 0.377352110000000 ] - [ 0.000000000000000, -1.930853330000000, 0.000000000000000 ] - [ 0.429363610000000, 0.000000000000000, -0.610600330000000 ]- # 10 (I) - [ -1.263404820000000, 0.000000000000000, 0.377352110000000 ] - [ 0.000000000000000, -1.930853330000000, 0.000000000000000 ] - [ 0.429363610000000, 0.000000000000000, -0.610600330000000 ]- # 11 (I) - [ -0.922277400000000, 0.000000000000000, -0.422911680000000 ] - [ 0.000000000000000, -1.008214670000000, 0.000000000000000 ] - [ -0.497189710000000, 0.000000000000000, -1.478496680000000 ]- # 12 (I) - [ -0.533402420000000, 0.000000000000000, -0.236289050000000 ] - [ 0.000000000000000, -1.515435600000000, 0.000000000000000 ] - [ -0.235043540000000, 0.000000000000000, -1.422394980000000 ]- # 13 (I) - [ -0.947552840000000, 0.000000000000000, -0.232021680000000 ] - [ 0.000000000000000, -1.330690070000000, 0.000000000000000 ] - [ -0.212872660000000, 0.000000000000000, -1.617424450000000 ]- # 14 (I) - [ -1.587897480000000, 0.000000000000000, -0.351520630000000 ] - [ 0.000000000000000, -1.006464880000000, 0.000000000000000 ] - [ -0.323916540000000, 0.000000000000000, -0.983934770000000 ]dielectric_constant: - [ 4.346123440000000, 0.000000000000000, 0.268949010000000 ] - [ 0.000000000000000, 4.592897660000000, 0.000000000000000 ] - [ 0.268954020000000, 0.000000000000000, 4.570343140000000 ]displacements:- atom: 1 displacement: [ 0.0099999025299815, 0.0000000000000000, 0.0000441519067385 ] forces: - [ -0.0289562900000000, 0.0000000000000000, -0.0052232500000000 ] - [ 0.0011098400000000, 0.0000000000000000, 0.0000565100000000 ] - [ -0.0025339200000000, 0.0001161300000000, -0.0010467000000000 ] - [ 0.0006891100000000, 0.0000907000000000, -0.0000037800000000 ] - [ -0.0002633300000000, 0.0000000000000000, -0.0002325700000000 ] - [ 0.0003328300000000, 0.0000000000000000, -0.0000431500000000 ] - [ -0.0025339200000000, -0.0001161300000000, -0.0010467000000000 ] - [ 0.0006891100000000, -0.0000907000000000, -0.0000037800000000 ] - [ -0.0014340500000000, -0.0004309300000000, 0.0014779300000000 ] - [ 0.0002330100000000, -0.0000432200000000, 0.0000153800000000 ] - [ -0.0003665000000000, 0.0001047700000000, 0.0001172200000000 ] - [ 0.0000666400000000, -0.0000250100000000, 0.0001053700000000 ] - [ -0.0003665000000000, -0.0001047700000000, 0.0001172200000000 ] - [ 0.0000666400000000, 0.0000250100000000, 0.0001053700000000 ] - [ -0.0014340500000000, 0.0004309300000000, 0.0014779300000000 ] - [ 0.0002330100000000, 0.0000432200000000, 0.0000153800000000 ] - [ 0.0019715800000000, -0.0016808200000000, 0.0046271900000000 ] - [ 0.0025833100000000, 0.0018077200000000, -0.0000741700000000 ] - [ 0.0008630200000000, -0.0004955900000000, 0.0007373900000000 ] - [ 0.0014777300000000, 0.0003076200000000, 0.0006383700000000 ] - [ 0.0008630200000000, 0.0004955900000000, 0.0007373900000000 ] - [ 0.0014777300000000, -0.0003076200000000, 0.0006383700000000 ] - [ 0.0019715800000000, 0.0016808200000000, 0.0046271900000000 ] - [ 0.0025833100000000, -0.0018077200000000, -0.0000741700000000 ] - [ -0.0013760000000000, 0.0000000000000000, -0.0005328300000000 ] - [ -0.0009138100000000, 0.0000000000000000, -0.0002880300000000 ] - [ -0.0012329500000000, 0.0002076100000000, -0.0005285000000000 ] - [ -0.0010862500000000, -0.0002512000000000, -0.0004014300000000 ] - [ -0.0012913900000000, 0.0000000000000000, -0.0006396000000000 ] - [ -0.0011423100000000, 0.0000000000000000, -0.0004808800000000 ] - [ -0.0012329500000000, -0.0002076100000000, -0.0005285000000000 ] - [ -0.0010862500000000, 0.0002512000000000, -0.0004014300000000 ] - [ 0.0018021600000000, 0.0007004300000000, -0.0007997700000000 ] - [ -0.0005990600000000, -0.0000003700000000, -0.0003572900000000 ] - [ 0.0001727500000000, 0.0000087800000000, -0.0001930100000000 ] - [ -0.0002171700000000, -0.0000050500000000, -0.0003382500000000 ] - [ 0.0001727500000000, -0.0000087800000000, -0.0001930100000000 ] - [ -0.0002171700000000, 0.0000050500000000, -0.0003382500000000 ] - [ 0.0018021600000000, -0.0007004300000000, -0.0007997700000000 ] - [ -0.0005990600000000, 0.0000003700000000, -0.0003572900000000 ] - [ 0.0033127900000000, 0.0000000000000000, -0.0043816800000000 ] - [ -0.0001117500000000, 0.0000000000000000, -0.0004779300000000 ] - [ 0.0006027100000000, -0.0001027300000000, -0.0003916300000000 ] - [ -0.0000483800000000, 0.0000109200000000, -0.0004680600000000 ] - [ 0.0002015200000000, 0.0000000000000000, -0.0003854700000000 ] - [ 0.0000194100000000, 0.0000000000000000, -0.0004417400000000 ] - [ 0.0006027100000000, 0.0001027300000000, -0.0003916300000000 ] - [ -0.0000483800000000, -0.0000109200000000, -0.0004680600000000 ] - [ 0.0004606600000000, 0.0000000000000000, -0.0003811800000000 ] - [ 0.0001951300000000, 0.0000000000000000, 0.0006041900000000 ] - [ 0.0005546900000000, 0.0002847100000000, -0.0000533700000000 ] - [ 0.0004102900000000, -0.0002450700000000, 0.0002853900000000 ] - [ 0.0004931200000000, 0.0000000000000000, 0.0000625200000000 ] - [ 0.0004581700000000, 0.0000000000000000, 0.0001500300000000 ] - [ 0.0005546900000000, -0.0002847100000000, -0.0000533700000000 ] - [ 0.0004102900000000, 0.0002450700000000, 0.0002853900000000 ] - [ 0.0057900900000000, -0.0032942800000000, -0.0030620000000000 ] - [ -0.0003913700000000, -0.0001753800000000, -0.0006675200000000 ] - [ 0.0002221200000000, 0.0001010400000000, -0.0005413300000000 ] - [ -0.0000932500000000, -0.0000392000000000, -0.0005900600000000 ] - [ 0.0002221200000000, -0.0001010400000000, -0.0005413300000000 ] - [ -0.0000932500000000, 0.0000392000000000, -0.0005900600000000 ] - [ 0.0057900900000000, 0.0032942800000000, -0.0030620000000000 ] - [ -0.0003913700000000, 0.0001753800000000, -0.0006675200000000 ] - [ 0.0002732900000000, 0.0001114700000000, 0.0001393200000000 ] - [ 0.0001030900000000, -0.0001046300000000, 0.0002443100000000 ] - [ 0.0002943000000000, 0.0000683500000000, 0.0001581500000000 ] - [ 0.0001284100000000, -0.0001079400000000, 0.0002427400000000 ] - [ 0.0002943000000000, -0.0000683500000000, 0.0001581500000000 ] - [ 0.0001284100000000, 0.0001079400000000, 0.0002427400000000 ] - [ 0.0002732900000000, -0.0001114700000000, 0.0001393200000000 ] - [ 0.0001030900000000, 0.0001046300000000, 0.0002443100000000 ] - [ -0.0020468600000000, 0.0000000000000000, 0.0004825300000000 ] - [ -0.0007914100000000, 0.0000000000000000, -0.0003623400000000 ] - [ -0.0002478400000000, -0.0003372600000000, -0.0001983400000000 ] - [ -0.0005026500000000, 0.0006298900000000, -0.0003472700000000 ] - [ -0.0001676900000000, 0.0000000000000000, -0.0002403000000000 ] - [ -0.0002855100000000, 0.0000000000000000, -0.0001917300000000 ] - [ -0.0002478400000000, 0.0003372600000000, -0.0001983400000000 ] - [ -0.0005026500000000, -0.0006298900000000, -0.0003472700000000 ] - [ 0.0000811300000000, 0.0000000000000000, 0.0001457800000000 ] - [ -0.0000522000000000, 0.0000000000000000, 0.0005751600000000 ] - [ 0.0000607500000000, -0.0001029600000000, 0.0003179000000000 ] - [ -0.0000534200000000, 0.0000346600000000, 0.0005358000000000 ] - [ 0.0000518500000000, 0.0000000000000000, 0.0005616000000000 ] - [ -0.0000478700000000, 0.0000000000000000, 0.0005243900000000 ] - [ 0.0000607500000000, 0.0001029600000000, 0.0003179000000000 ] - [ -0.0000534200000000, -0.0000346600000000, 0.0005358000000000 ] - [ -0.0004501200000000, -0.0001150900000000, 0.0000915000000000 ] - [ -0.0006128600000000, 0.0000941600000000, -0.0004850300000000 ] - [ -0.0004781700000000, -0.0000689000000000, -0.0001106700000000 ] - [ -0.0004757000000000, 0.0000755200000000, -0.0002121200000000 ] - [ -0.0004781700000000, 0.0000689000000000, -0.0001106700000000 ] - [ -0.0004757000000000, -0.0000755200000000, -0.0002121200000000 ] - [ -0.0004501200000000, 0.0001150900000000, 0.0000915000000000 ] - [ -0.0006128600000000, -0.0000941600000000, -0.0004850300000000 ] - [ 0.0082497000000000, 0.0071576200000000, 0.0042793500000000 ] - [ -0.0004333500000000, 0.0000186700000000, 0.0003927300000000 ] - [ 0.0001030300000000, -0.0000932800000000, 0.0005171400000000 ] - [ -0.0002095500000000, 0.0000104200000000, 0.0004090800000000 ] - [ 0.0001030300000000, 0.0000932800000000, 0.0005171400000000 ] - [ -0.0002095500000000, -0.0000104200000000, 0.0004090800000000 ] - [ 0.0082497000000000, -0.0071576200000000, 0.0042793500000000 ] - [ -0.0004333500000000, -0.0000186700000000, 0.0003927300000000 ] - [ 0.0004392300000000, 0.0000000000000000, 0.0003379900000000 ] - [ -0.0002577400000000, 0.0000000000000000, 0.0002464800000000 ] - [ 0.0002076600000000, -0.0000809800000000, 0.0002976600000000 ] - [ -0.0001433400000000, 0.0000401300000000, 0.0002353100000000 ] - [ 0.0001217800000000, 0.0000000000000000, 0.0003165900000000 ] - [ -0.0000723800000000, 0.0000000000000000, 0.0002491100000000 ] - [ 0.0002076600000000, 0.0000809800000000, 0.0002976600000000 ] - [ -0.0001433400000000, -0.0000401300000000, 0.0002353100000000 ]- atom: 1 displacement: [ -0.0099999025299815, 0.0000000000000000, -0.0000441519067385 ] forces: - [ 0.0292299800000000, 0.0000000000000000, 0.0047958600000000 ] - [ -0.0008755300000000, 0.0000000000000000, -0.0002593600000000 ] - [ 0.0027680500000000, -0.0001272000000000, 0.0008403000000000 ] - [ -0.0004546700000000, -0.0000895900000000, -0.0002041200000000 ] - [ 0.0004929800000000, 0.0000000000000000, 0.0000273200000000 ] - [ -0.0001005900000000, 0.0000000000000000, -0.0001622700000000 ] - [ 0.0027680500000000, 0.0001272000000000, 0.0008403000000000 ] - [ -0.0004546700000000, 0.0000895900000000, -0.0002041200000000 ] - [ 0.0011978500000000, 0.0004289500000000, -0.0012720400000000 ] - [ -0.0004629400000000, 0.0000432400000000, 0.0001938200000000 ] - [ 0.0001322800000000, -0.0001073400000000, 0.0000902800000000 ] - [ -0.0002981700000000, 0.0000232700000000, 0.0001000100000000 ] - [ 0.0001322800000000, 0.0001073400000000, 0.0000902800000000 ] - [ -0.0002981700000000, -0.0000232700000000, 0.0001000100000000 ] - [ 0.0011978500000000, -0.0004289500000000, -0.0012720400000000 ] - [ -0.0004629400000000, -0.0000432400000000, 0.0001938200000000 ] - [ 0.0004366600000000, 0.0016950900000000, -0.0034433700000000 ] - [ -0.0001694400000000, -0.0017954200000000, 0.0012617300000000 ] - [ 0.0015405000000000, 0.0004875400000000, 0.0004691200000000 ] - [ 0.0009226400000000, -0.0003099100000000, 0.0005669200000000 ] - [ 0.0015405000000000, -0.0004875400000000, 0.0004691200000000 ] - [ 0.0009226400000000, 0.0003099100000000, 0.0005669200000000 ] - [ 0.0004366600000000, -0.0016950900000000, -0.0034433700000000 ] - [ -0.0001694400000000, 0.0017954200000000, 0.0012617300000000 ] - [ -0.0010247300000000, 0.0000000000000000, -0.0006751900000000 ] - [ -0.0014827900000000, 0.0000000000000000, -0.0009288900000000 ] - [ -0.0011658400000000, -0.0002141700000000, -0.0006792100000000 ] - [ -0.0013188900000000, 0.0002508400000000, -0.0008005100000000 ] - [ -0.0011336200000000, 0.0000000000000000, -0.0005644900000000 ] - [ -0.0012638600000000, 0.0000000000000000, -0.0007179800000000 ] - [ -0.0011658400000000, 0.0002141700000000, -0.0006792100000000 ] - [ -0.0013188900000000, -0.0002508400000000, -0.0008005100000000 ] - [ -0.0018814100000000, -0.0007047100000000, 0.0002251800000000 ] - [ 0.0005366700000000, 0.0000002400000000, -0.0002255000000000 ] - [ -0.0002363100000000, -0.0000070400000000, -0.0003877700000000 ] - [ 0.0001535000000000, 0.0000044800000000, -0.0002425900000000 ] - [ -0.0002363100000000, 0.0000070400000000, -0.0003877700000000 ] - [ 0.0001535000000000, -0.0000044800000000, -0.0002425900000000 ] - [ -0.0018814100000000, 0.0007047100000000, 0.0002251800000000 ] - [ 0.0005366700000000, -0.0000002400000000, -0.0002255000000000 ] - [ -0.0030881200000000, 0.0000000000000000, 0.0035574800000000 ] - [ 0.0003149900000000, 0.0000000000000000, -0.0003740100000000 ] - [ -0.0004013100000000, 0.0001015700000000, -0.0004608700000000 ] - [ 0.0002515200000000, -0.0000113900000000, -0.0003838400000000 ] - [ 0.0000006000000000, 0.0000000000000000, -0.0004666300000000 ] - [ 0.0001830300000000, 0.0000000000000000, -0.0004100800000000 ] - [ -0.0004013100000000, -0.0001015700000000, -0.0004608700000000 ] - [ 0.0002515200000000, 0.0000113900000000, -0.0003838400000000 ] - [ 0.0004856900000000, 0.0000000000000000, 0.0006413500000000 ] - [ 0.0007494600000000, 0.0000000000000000, -0.0003437800000000 ] - [ 0.0003882600000000, -0.0002850100000000, 0.0003101000000000 ] - [ 0.0005366500000000, 0.0002437100000000, -0.0000269100000000 ] - [ 0.0004528300000000, 0.0000000000000000, 0.0001959200000000 ] - [ 0.0004875600000000, 0.0000000000000000, 0.0001074500000000 ] - [ 0.0003882600000000, 0.0002850100000000, 0.0003101000000000 ] - [ 0.0005366500000000, -0.0002437100000000, -0.0000269100000000 ] - [ -0.0059386800000000, 0.0034644000000000, 0.0019680100000000 ] - [ 0.0004021600000000, 0.0001737700000000, -0.0004479900000000 ] - [ -0.0002124700000000, -0.0001017000000000, -0.0005710200000000 ] - [ 0.0001045700000000, 0.0000390900000000, -0.0005237900000000 ] - [ -0.0002124700000000, 0.0001017000000000, -0.0005710200000000 ] - [ 0.0001045700000000, -0.0000390900000000, -0.0005237900000000 ] - [ -0.0059386800000000, -0.0034644000000000, 0.0019680100000000 ] - [ 0.0004021600000000, -0.0001737700000000, -0.0004479900000000 ] - [ 0.0001471900000000, -0.0001117100000000, 0.0002961400000000 ] - [ 0.0003187800000000, 0.0001037600000000, 0.0001916600000000 ] - [ 0.0001275700000000, -0.0000688000000000, 0.0002769900000000 ] - [ 0.0002938900000000, 0.0001072700000000, 0.0001935200000000 ] - [ 0.0001275700000000, 0.0000688000000000, 0.0002769900000000 ] - [ 0.0002938900000000, -0.0001072700000000, 0.0001935200000000 ] - [ 0.0001471900000000, 0.0001117100000000, 0.0002961400000000 ] - [ 0.0003187800000000, -0.0001037600000000, 0.0001916600000000 ] - [ 0.0016410900000000, 0.0000000000000000, -0.0009255200000000 ] - [ 0.0003727900000000, 0.0000000000000000, -0.0000704200000000 ] - [ -0.0001729100000000, 0.0003363300000000, -0.0002372300000000 ] - [ 0.0000796100000000, -0.0006294100000000, -0.0000882800000000 ] - [ -0.0002527500000000, 0.0000000000000000, -0.0001953100000000 ] - [ -0.0001347300000000, 0.0000000000000000, -0.0002433700000000 ] - [ -0.0001729100000000, -0.0003363300000000, -0.0002372300000000 ] - [ 0.0000796100000000, 0.0006294100000000, -0.0000882800000000 ] - [ -0.0000902400000000, 0.0000000000000000, 0.0009702800000000 ] - [ 0.0000438500000000, 0.0000000000000000, 0.0005397900000000 ] - [ -0.0000697200000000, 0.0001032700000000, 0.0007989300000000 ] - [ 0.0000436700000000, -0.0000353000000000, 0.0005795300000000 ] - [ -0.0000600700000000, 0.0000000000000000, 0.0005518900000000 ] - [ 0.0000380300000000, 0.0000000000000000, 0.0005897400000000 ] - [ -0.0000697200000000, -0.0001032700000000, 0.0007989300000000 ] - [ 0.0000436700000000, 0.0000353000000000, 0.0005795300000000 ] - [ -0.0004959600000000, 0.0001135600000000, -0.0003490500000000 ] - [ -0.0003320000000000, -0.0000944900000000, 0.0002269800000000 ] - [ -0.0004661600000000, 0.0000684400000000, -0.0001479600000000 ] - [ -0.0004687100000000, -0.0000761300000000, -0.0000465400000000 ] - [ -0.0004661600000000, -0.0000684400000000, -0.0001479600000000 ] - [ -0.0004687100000000, 0.0000761300000000, -0.0000465400000000 ] - [ -0.0004959600000000, -0.0001135600000000, -0.0003490500000000 ] - [ -0.0003320000000000, 0.0000944900000000, 0.0002269800000000 ] - [ -0.0083389700000000, -0.0069527100000000, -0.0033222600000000 ] - [ 0.0002307900000000, -0.0000194200000000, 0.0004572000000000 ] - [ -0.0003065900000000, 0.0000939100000000, 0.0003335300000000 ] - [ 0.0000066100000000, -0.0000109500000000, 0.0004411200000000 ] - [ -0.0003065900000000, -0.0000939100000000, 0.0003335300000000 ] - [ 0.0000066100000000, 0.0000109500000000, 0.0004411200000000 ] - [ -0.0083389700000000, 0.0069527100000000, -0.0033222600000000 ] - [ 0.0002307900000000, 0.0000194200000000, 0.0004572000000000 ] - [ -0.0003731100000000, 0.0000000000000000, 0.0002465000000000 ] - [ 0.0003235100000000, 0.0000000000000000, 0.0003325700000000 ] - [ -0.0001435800000000, 0.0000801800000000, 0.0002852700000000 ] - [ 0.0002079700000000, -0.0000407800000000, 0.0003464000000000 ] - [ -0.0000579900000000, 0.0000000000000000, 0.0002641800000000 ] - [ 0.0001364500000000, 0.0000000000000000, 0.0003332500000000 ] - [ -0.0001435800000000, -0.0000801800000000, 0.0002852700000000 ] - [ 0.0002079700000000, 0.0000407800000000, 0.0003464000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000147500000000, -0.0421668200000000, -0.0001130900000000 ] - [ 0.0001118400000000, -0.0008883000000000, -0.0001022400000000 ] - [ -0.0000086900000000, 0.0057659400000000, -0.0002507400000000 ] - [ 0.0000225400000000, 0.0001940300000000, -0.0000772000000000 ] - [ 0.0001117000000000, 0.0012219100000000, -0.0001036300000000 ] - [ 0.0001114300000000, 0.0004835300000000, -0.0001031700000000 ] - [ 0.0002315700000000, 0.0057062500000000, 0.0000451700000000 ] - [ 0.0002014200000000, 0.0001936200000000, -0.0001294700000000 ] - [ -0.0005559200000000, -0.0008067400000000, 0.0024886300000000 ] - [ -0.0001556400000000, -0.0002997700000000, 0.0002652200000000 ] - [ -0.0000070500000000, 0.0007979400000000, 0.0003967600000000 ] - [ -0.0001357400000000, 0.0002995300000000, 0.0001424700000000 ] - [ -0.0002154100000000, 0.0007982600000000, -0.0001877500000000 ] - [ -0.0000873800000000, 0.0003002800000000, 0.0000625200000000 ] - [ 0.0003278400000000, -0.0007995300000000, -0.0022770400000000 ] - [ -0.0000684400000000, -0.0002988200000000, -0.0000582100000000 ] - [ -0.0027189400000000, -0.0008596400000000, -0.0032389300000000 ] - [ 0.0014585100000000, -0.0007515700000000, 0.0002103800000000 ] - [ 0.0009426300000000, 0.0011862600000000, 0.0002804800000000 ] - [ 0.0014093700000000, 0.0007340200000000, 0.0004148700000000 ] - [ 0.0014616800000000, 0.0011930200000000, 0.0009212000000000 ] - [ 0.0009873500000000, 0.0007365800000000, 0.0007719100000000 ] - [ 0.0051122500000000, -0.0008562100000000, 0.0044251700000000 ] - [ 0.0009404400000000, -0.0007446800000000, 0.0009667500000000 ] - [ -0.0011966200000000, -0.0007598400000000, -0.0005988600000000 ] - [ -0.0011940400000000, -0.0007164100000000, -0.0005993800000000 ] - [ -0.0007735400000000, 0.0000858400000000, -0.0003115000000000 ] - [ -0.0013857100000000, -0.0000161300000000, -0.0008628600000000 ] - [ -0.0012109000000000, 0.0006047800000000, -0.0005936200000000 ] - [ -0.0011990400000000, 0.0007455800000000, -0.0005872400000000 ] - [ -0.0016214900000000, 0.0000917200000000, -0.0008811200000000 ] - [ -0.0010148400000000, -0.0000190000000000, -0.0003206800000000 ] - [ 0.0014287900000000, 0.0038039000000000, -0.0033762000000000 ] - [ -0.0000855600000000, 0.0001196800000000, -0.0002020900000000 ] - [ 0.0000425000000000, -0.0005335700000000, -0.0001131900000000 ] - [ -0.0000438700000000, -0.0001159300000000, -0.0002716600000000 ] - [ -0.0001131700000000, -0.0005328800000000, -0.0004546200000000 ] - [ -0.0000271500000000, -0.0001161800000000, -0.0002971300000000 ] - [ -0.0015019400000000, 0.0036985800000000, 0.0026755800000000 ] - [ 0.0000149600000000, 0.0001193100000000, -0.0003669200000000 ] - [ 0.0001266000000000, 0.0022854500000000, -0.0004348800000000 ] - [ 0.0001192300000000, 0.0002359800000000, -0.0004269400000000 ] - [ 0.0001529000000000, -0.0004346200000000, -0.0011257700000000 ] - [ 0.0000866200000000, -0.0000342200000000, -0.0004978900000000 ] - [ 0.0001193300000000, -0.0004087900000000, -0.0004269600000000 ] - [ 0.0001192000000000, -0.0001706100000000, -0.0004270000000000 ] - [ 0.0000860300000000, -0.0004340300000000, 0.0002689800000000 ] - [ 0.0001518900000000, -0.0000344300000000, -0.0003560000000000 ] - [ 0.0004720300000000, 0.0013138100000000, 0.0001299900000000 ] - [ 0.0004702800000000, 0.0003119100000000, 0.0001289300000000 ] - [ 0.0006738000000000, -0.0004499600000000, 0.0004448100000000 ] - [ 0.0003877400000000, 0.0000027000000000, 0.0001226200000000 ] - [ 0.0004696700000000, -0.0004325300000000, 0.0001302200000000 ] - [ 0.0004698700000000, -0.0002919200000000, 0.0001297800000000 ] - [ 0.0002636100000000, -0.0004514000000000, -0.0001859300000000 ] - [ 0.0005520600000000, 0.0000014600000000, 0.0001365600000000 ] - [ -0.0032498800000000, 0.0036113100000000, 0.0018563400000000 ] - [ -0.0001050100000000, 0.0001524700000000, -0.0003813900000000 ] - [ 0.0001854000000000, -0.0006037800000000, -0.0004354200000000 ] - [ -0.0000343700000000, -0.0001510600000000, -0.0005800800000000 ] - [ -0.0001592200000000, -0.0006026000000000, -0.0006925500000000 ] - [ 0.0000591500000000, -0.0001510900000000, -0.0005484700000000 ] - [ 0.0031381000000000, 0.0035066100000000, -0.0029785700000000 ] - [ 0.0001295700000000, 0.0001520100000000, -0.0007460900000000 ] - [ 0.0002753300000000, 0.0003077300000000, 0.0002100700000000 ] - [ 0.0001691200000000, 0.0002683500000000, 0.0002678300000000 ] - [ 0.0003199300000000, -0.0002885600000000, 0.0002145300000000 ] - [ 0.0001716400000000, -0.0002694800000000, 0.0002059600000000 ] - [ 0.0000996400000000, -0.0002886200000000, 0.0002264500000000 ] - [ 0.0002470600000000, -0.0002704600000000, 0.0002353700000000 ] - [ 0.0001430400000000, 0.0003064000000000, 0.0002316300000000 ] - [ 0.0002500900000000, 0.0002681000000000, 0.0001729800000000 ] - [ -0.0002069600000000, 0.0007783500000000, -0.0002211500000000 ] - [ -0.0002098100000000, 0.0018327600000000, -0.0002190000000000 ] - [ -0.0008331400000000, -0.0001467300000000, 0.0000450700000000 ] - [ 0.0000674100000000, -0.0006728500000000, -0.0001175600000000 ] - [ -0.0002100700000000, -0.0003582900000000, -0.0002204100000000 ] - [ -0.0002089000000000, -0.0005750100000000, -0.0002209800000000 ] - [ 0.0004116800000000, -0.0001468500000000, -0.0004853800000000 ] - [ -0.0004872200000000, -0.0006750300000000, -0.0003249800000000 ] - [ -0.0000122400000000, 0.0005120400000000, 0.0005621700000000 ] - [ -0.0000125100000000, 0.0001418400000000, 0.0005654300000000 ] - [ -0.0001487600000000, -0.0001219200000000, 0.0001722700000000 ] - [ 0.0000181300000000, -0.0000061800000000, 0.0005504400000000 ] - [ -0.0000122000000000, -0.0002536500000000, 0.0005639200000000 ] - [ -0.0000119100000000, -0.0001359300000000, 0.0005643500000000 ] - [ 0.0001244400000000, -0.0001228200000000, 0.0009557700000000 ] - [ -0.0000428000000000, -0.0000062100000000, 0.0005795000000000 ] - [ -0.0004987500000000, 0.0002015500000000, -0.0000308200000000 ] - [ -0.0002670000000000, 0.0002504200000000, 0.0003065000000000 ] - [ -0.0004907400000000, -0.0002002600000000, -0.0000725200000000 ] - [ -0.0004115200000000, -0.0002498900000000, 0.0000198300000000 ] - [ -0.0004488100000000, -0.0002005700000000, -0.0001872600000000 ] - [ -0.0005274900000000, -0.0002505500000000, -0.0002792600000000 ] - [ -0.0004419800000000, 0.0002012000000000, -0.0002294900000000 ] - [ -0.0006724400000000, 0.0002505200000000, -0.0005658100000000 ] - [ 0.0078817200000000, 0.0086107300000000, 0.0041998100000000 ] - [ 0.0001300700000000, 0.0001807800000000, 0.0003938200000000 ] - [ -0.0002566600000000, -0.0008125400000000, 0.0002599900000000 ] - [ -0.0000676600000000, -0.0001754700000000, 0.0003924500000000 ] - [ 0.0000167100000000, -0.0008103600000000, 0.0005922300000000 ] - [ -0.0001710100000000, -0.0001755800000000, 0.0004607200000000 ] - [ -0.0078883700000000, 0.0084042200000000, -0.0032036300000000 ] - [ -0.0003684100000000, 0.0001808500000000, 0.0004590500000000 ] - [ 0.0000371300000000, 0.0004301000000000, 0.0002850100000000 ] - [ 0.0000359100000000, 0.0001875700000000, 0.0002845900000000 ] - [ -0.0000907100000000, -0.0001009000000000, 0.0001470600000000 ] - [ 0.0001200200000000, -0.0000235600000000, 0.0002866500000000 ] - [ 0.0000351500000000, -0.0002276400000000, 0.0002845000000000 ] - [ 0.0000359900000000, -0.0001440100000000, 0.0002844400000000 ] - [ 0.0001608600000000, -0.0001014400000000, 0.0004225000000000 ] - [ -0.0000481100000000, -0.0000233700000000, 0.0002824900000000 ]- atom: 1 displacement: [ -0.0000156303623370, 0.0000000000000000, 0.0099999877845812 ] forces: - [ -0.0046931900000000, 0.0000000000000000, -0.0335946900000000 ] - [ 0.0002516400000000, 0.0000000000000000, -0.0003801500000000 ] - [ -0.0008343400000000, 0.0001416600000000, -0.0022744600000000 ] - [ 0.0001956800000000, -0.0000270800000000, -0.0002406700000000 ] - [ -0.0000332100000000, 0.0000000000000000, -0.0004486000000000 ] - [ 0.0001548300000000, 0.0000000000000000, -0.0001830400000000 ] - [ -0.0008343400000000, -0.0001416600000000, -0.0022744600000000 ] - [ 0.0001956800000000, 0.0000270800000000, -0.0002406700000000 ] - [ 0.0012801300000000, 0.0023931600000000, 0.0023902100000000 ] - [ -0.0001843000000000, 0.0001616000000000, 0.0001036200000000 ] - [ -0.0000804400000000, 0.0002897200000000, 0.0002870700000000 ] - [ -0.0000924100000000, 0.0000398900000000, 0.0001461800000000 ] - [ -0.0000804400000000, -0.0002897200000000, 0.0002870700000000 ] - [ -0.0000924100000000, -0.0000398900000000, 0.0001461800000000 ] - [ 0.0012801300000000, -0.0023931600000000, 0.0023902100000000 ] - [ -0.0001843000000000, -0.0001616000000000, 0.0001036200000000 ] - [ 0.0048395200000000, -0.0014351500000000, 0.0008843400000000 ] - [ 0.0005728200000000, -0.0010391100000000, 0.0007050600000000 ] - [ 0.0012851300000000, -0.0003560000000000, 0.0003508300000000 ] - [ 0.0012192900000000, -0.0000994100000000, 0.0006239000000000 ] - [ 0.0012851300000000, 0.0003560000000000, 0.0003508300000000 ] - [ 0.0012192900000000, 0.0000994100000000, 0.0006239000000000 ] - [ 0.0048395200000000, 0.0014351500000000, 0.0008843400000000 ] - [ 0.0005728200000000, 0.0010391100000000, 0.0007050600000000 ] - [ -0.0005876400000000, 0.0000000000000000, 0.0007453200000000 ] - [ -0.0011108700000000, 0.0000000000000000, 0.0008421000000000 ] - [ -0.0010609200000000, -0.0000871500000000, 0.0000337500000000 ] - [ -0.0012323200000000, 0.0001879900000000, 0.0000245300000000 ] - [ -0.0011853600000000, 0.0000000000000000, -0.0004162800000000 ] - [ -0.0012147700000000, 0.0000000000000000, -0.0003970200000000 ] - [ -0.0010609200000000, 0.0000871500000000, 0.0000337500000000 ] - [ -0.0012323200000000, -0.0001879900000000, 0.0000245300000000 ] - [ -0.0018730800000000, -0.0029312500000000, 0.0051671700000000 ] - [ -0.0000236200000000, 0.0000239700000000, -0.0002013300000000 ] - [ -0.0000396300000000, 0.0001389300000000, -0.0001454400000000 ] - [ -0.0000757400000000, 0.0000141700000000, -0.0002786400000000 ] - [ -0.0000396300000000, -0.0001389300000000, -0.0001454400000000 ] - [ -0.0000757400000000, -0.0000141700000000, -0.0002786400000000 ] - [ -0.0018730800000000, 0.0029312500000000, 0.0051671700000000 ] - [ -0.0000236200000000, -0.0000239700000000, -0.0002013300000000 ] - [ -0.0051078500000000, 0.0000000000000000, 0.0110203700000000 ] - [ 0.0000597500000000, 0.0000000000000000, -0.0003522600000000 ] - [ 0.0002368400000000, -0.0005789000000000, -0.0002819400000000 ] - [ 0.0000765700000000, -0.0000230000000000, -0.0003754900000000 ] - [ 0.0001448500000000, 0.0000000000000000, -0.0003746000000000 ] - [ 0.0000831300000000, 0.0000000000000000, -0.0004062900000000 ] - [ 0.0002368400000000, 0.0005789000000000, -0.0002819400000000 ] - [ 0.0000765700000000, 0.0000230000000000, -0.0003754900000000 ] - [ 0.0000459200000000, 0.0000000000000000, -0.0004600200000000 ] - [ 0.0004980700000000, 0.0000000000000000, -0.0002577100000000 ] - [ 0.0001883600000000, 0.0003520900000000, -0.0002180000000000 ] - [ 0.0004442500000000, 0.0001332700000000, -0.0000360800000000 ] - [ 0.0004458700000000, 0.0000000000000000, 0.0000619500000000 ] - [ 0.0004548100000000, 0.0000000000000000, 0.0000690300000000 ] - [ 0.0001883600000000, -0.0003520900000000, -0.0002180000000000 ] - [ 0.0004442500000000, -0.0001332700000000, -0.0000360800000000 ] - [ -0.0012370900000000, 0.0014203300000000, 0.0012543500000000 ] - [ 0.0000681400000000, 0.0001082200000000, -0.0002680500000000 ] - [ 0.0001032300000000, -0.0000258100000000, -0.0004030300000000 ] - [ 0.0000074400000000, 0.0000162700000000, -0.0005223000000000 ] - [ 0.0001032300000000, 0.0000258100000000, -0.0004030300000000 ] - [ 0.0000074400000000, -0.0000162700000000, -0.0005223000000000 ] - [ -0.0012370900000000, -0.0014203300000000, 0.0012543500000000 ] - [ 0.0000681400000000, -0.0001082200000000, -0.0002680500000000 ] - [ 0.0006730100000000, -0.0000634800000000, -0.0000735300000000 ] - [ 0.0001801900000000, -0.0000856500000000, 0.0001094700000000 ] - [ 0.0002810000000000, 0.0000208200000000, 0.0001352700000000 ] - [ 0.0001757300000000, -0.0000306900000000, 0.0001714400000000 ] - [ 0.0002810000000000, -0.0000208200000000, 0.0001352700000000 ] - [ 0.0001757300000000, 0.0000306900000000, 0.0001714400000000 ] - [ 0.0006730100000000, 0.0000634800000000, -0.0000735300000000 ] - [ 0.0001801900000000, 0.0000856500000000, 0.0001094700000000 ] - [ 0.0010372400000000, 0.0000000000000000, -0.0007569900000000 ] - [ -0.0006867300000000, 0.0000000000000000, -0.0000565900000000 ] - [ -0.0002187700000000, 0.0001255100000000, -0.0002314900000000 ] - [ -0.0003636800000000, 0.0002992700000000, -0.0001033500000000 ] - [ -0.0002152600000000, 0.0000000000000000, -0.0002251900000000 ] - [ -0.0002529800000000, 0.0000000000000000, -0.0001885600000000 ] - [ -0.0002187700000000, -0.0001255100000000, -0.0002314900000000 ] - [ -0.0003636800000000, -0.0002992700000000, -0.0001033500000000 ] - [ -0.0004478600000000, 0.0000000000000000, -0.0001851800000000 ] - [ 0.0001083400000000, 0.0000000000000000, 0.0002005000000000 ] - [ -0.0002457800000000, -0.0002872800000000, 0.0002681400000000 ] - [ 0.0000095900000000, -0.0000392400000000, 0.0004724200000000 ] - [ -0.0000460900000000, 0.0000000000000000, 0.0004936000000000 ] - [ -0.0000165900000000, 0.0000000000000000, 0.0005263000000000 ] - [ -0.0002457800000000, 0.0002872800000000, 0.0002681400000000 ] - [ 0.0000095900000000, 0.0000392400000000, 0.0004724200000000 ] - [ -0.0005146800000000, -0.0000419800000000, -0.0004180400000000 ] - [ -0.0005421500000000, 0.0000397300000000, -0.0005319900000000 ] - [ -0.0005019300000000, -0.0000224500000000, -0.0002005600000000 ] - [ -0.0005011700000000, 0.0000360000000000, -0.0002337300000000 ] - [ -0.0005019300000000, 0.0000224500000000, -0.0002005600000000 ] - [ -0.0005011700000000, -0.0000360000000000, -0.0002337300000000 ] - [ -0.0005146800000000, 0.0000419800000000, -0.0004180400000000 ] - [ -0.0005421500000000, -0.0000397300000000, -0.0005319900000000 ] - [ 0.0044438700000000, 0.0041361600000000, 0.0043671900000000 ] - [ -0.0001776400000000, -0.0000048900000000, 0.0005457900000000 ] - [ -0.0000072000000000, -0.0001047100000000, 0.0005693000000000 ] - [ -0.0001178000000000, 0.0000078000000000, 0.0004673400000000 ] - [ -0.0000072000000000, 0.0001047100000000, 0.0005693000000000 ] - [ -0.0001178000000000, -0.0000078000000000, 0.0004673400000000 ] - [ 0.0044438700000000, -0.0041361600000000, 0.0043671900000000 ] - [ -0.0001776400000000, 0.0000048900000000, 0.0005457900000000 ] - [ -0.0004375100000000, 0.0000000000000000, -0.0003901400000000 ] - [ 0.0000652800000000, 0.0000000000000000, 0.0001114000000000 ] - [ -0.0000320600000000, -0.0001914800000000, 0.0000062900000000 ] - [ 0.0000009400000000, 0.0000130600000000, 0.0002190700000000 ] - [ 0.0000332800000000, 0.0000000000000000, 0.0002285800000000 ] - [ 0.0000029400000000, 0.0000000000000000, 0.0002448900000000 ] - [ -0.0000320600000000, 0.0001914800000000, 0.0000062900000000 ] - [ 0.0000009400000000, -0.0000130600000000, 0.0002190700000000 ]- atom: 1 displacement: [ 0.0000156303623370, 0.0000000000000000, -0.0099999877845812 ] forces: - [ 0.0049689200000000, 0.0000000000000000, 0.0332169600000000 ] - [ -0.0000283200000000, 0.0000000000000000, 0.0001382600000000 ] - [ 0.0010569600000000, -0.0001539400000000, 0.0020340100000000 ] - [ 0.0000271600000000, 0.0000254600000000, -0.0000021300000000 ] - [ 0.0002546000000000, 0.0000000000000000, 0.0002054600000000 ] - [ 0.0000664200000000, 0.0000000000000000, -0.0000609100000000 ] - [ 0.0010569600000000, 0.0001539400000000, 0.0020340100000000 ] - [ 0.0000271600000000, -0.0000254600000000, -0.0000021300000000 ] - [ -0.0014887400000000, -0.0023748700000000, -0.0021325500000000 ] - [ -0.0000372700000000, -0.0001612500000000, 0.0001393600000000 ] - [ -0.0001403600000000, -0.0002914300000000, -0.0000426800000000 ] - [ -0.0001299300000000, -0.0000404600000000, 0.0000947100000000 ] - [ -0.0001403600000000, 0.0002914300000000, -0.0000426800000000 ] - [ -0.0001299300000000, 0.0000404600000000, 0.0000947100000000 ] - [ -0.0014887400000000, 0.0023748700000000, -0.0021325500000000 ] - [ -0.0000372700000000, 0.0001612500000000, 0.0001393600000000 ] - [ -0.0024526100000000, 0.0014451900000000, 0.0002982500000000 ] - [ 0.0018322300000000, 0.0010388400000000, 0.0004530900000000 ] - [ 0.0011193200000000, 0.0003494800000000, 0.0008275100000000 ] - [ 0.0011770800000000, 0.0000985700000000, 0.0005474400000000 ] - [ 0.0011193200000000, -0.0003494800000000, 0.0008275100000000 ] - [ 0.0011770800000000, -0.0000985700000000, 0.0005474400000000 ] - [ -0.0024526100000000, -0.0014451900000000, 0.0002982500000000 ] - [ 0.0018322300000000, -0.0010388400000000, 0.0004530900000000 ] - [ -0.0018089400000000, 0.0000000000000000, -0.0019256500000000 ] - [ -0.0012816000000000, 0.0000000000000000, -0.0020247300000000 ] - [ -0.0013362000000000, 0.0000808000000000, -0.0012038100000000 ] - [ -0.0011704300000000, -0.0001855100000000, -0.0011909500000000 ] - [ -0.0012394000000000, 0.0000000000000000, -0.0007515200000000 ] - [ -0.0011900700000000, 0.0000000000000000, -0.0007581900000000 ] - [ -0.0013362000000000, -0.0000808000000000, -0.0012038100000000 ] - [ -0.0011704300000000, 0.0001855100000000, -0.0011909500000000 ] - [ 0.0018055700000000, 0.0031012800000000, -0.0059091500000000 ] - [ -0.0000493900000000, -0.0000233800000000, -0.0003741900000000 ] - [ -0.0000326000000000, -0.0001390400000000, -0.0004310700000000 ] - [ 0.0000014700000000, -0.0000142100000000, -0.0002954200000000 ] - [ -0.0000326000000000, 0.0001390400000000, -0.0004310700000000 ] - [ 0.0000014700000000, 0.0000142100000000, -0.0002954200000000 ] - [ 0.0018055700000000, -0.0031012800000000, -0.0059091500000000 ] - [ -0.0000493900000000, 0.0000233800000000, -0.0003741900000000 ] - [ 0.0051311800000000, 0.0000000000000000, -0.0113564200000000 ] - [ 0.0001479100000000, 0.0000000000000000, -0.0005027600000000 ] - [ -0.0000302400000000, 0.0005764500000000, -0.0005712400000000 ] - [ 0.0001316800000000, 0.0000227200000000, -0.0004800700000000 ] - [ 0.0000624000000000, 0.0000000000000000, -0.0004800900000000 ] - [ 0.0001243500000000, 0.0000000000000000, -0.0004494400000000 ] - [ -0.0000302400000000, -0.0005764500000000, -0.0005712400000000 ] - [ 0.0001316800000000, -0.0000227200000000, -0.0004800700000000 ] - [ 0.0008966300000000, 0.0000000000000000, 0.0007235000000000 ] - [ 0.0004396100000000, 0.0000000000000000, 0.0005179000000000 ] - [ 0.0007488100000000, -0.0003521900000000, 0.0004775600000000 ] - [ 0.0004935800000000, -0.0001331700000000, 0.0002975200000000 ] - [ 0.0004923300000000, 0.0000000000000000, 0.0001994900000000 ] - [ 0.0004823400000000, 0.0000000000000000, 0.0001939300000000 ] - [ 0.0007488100000000, 0.0003521900000000, 0.0004775600000000 ] - [ 0.0004935800000000, 0.0001331700000000, 0.0002975200000000 ] - [ 0.0012597900000000, -0.0014312700000000, -0.0024007400000000 ] - [ -0.0000562200000000, -0.0001081900000000, -0.0008530000000000 ] - [ -0.0000916900000000, 0.0000263900000000, -0.0007177500000000 ] - [ 0.0000035800000000, -0.0000158800000000, -0.0005991600000000 ] - [ -0.0000916900000000, -0.0000263900000000, -0.0007177500000000 ] - [ 0.0000035800000000, 0.0000158800000000, -0.0005991600000000 ] - [ 0.0012597900000000, 0.0014312700000000, -0.0024007400000000 ] - [ -0.0000562200000000, 0.0001081900000000, -0.0008530000000000 ] - [ -0.0002584000000000, 0.0000621700000000, 0.0005108400000000 ] - [ 0.0002315800000000, 0.0000848200000000, 0.0003275700000000 ] - [ 0.0001322500000000, -0.0000215200000000, 0.0003024600000000 ] - [ 0.0002376100000000, 0.0000290600000000, 0.0002656500000000 ] - [ 0.0001322500000000, 0.0000215200000000, 0.0003024600000000 ] - [ 0.0002376100000000, -0.0000290600000000, 0.0002656500000000 ] - [ -0.0002584000000000, -0.0000621700000000, 0.0005108400000000 ] - [ 0.0002315800000000, -0.0000848200000000, 0.0003275700000000 ] - [ -0.0014445200000000, 0.0000000000000000, 0.0003141500000000 ] - [ 0.0002762100000000, 0.0000000000000000, -0.0003836500000000 ] - [ -0.0001957600000000, -0.0001248200000000, -0.0002065900000000 ] - [ -0.0000499300000000, -0.0002983800000000, -0.0003359400000000 ] - [ -0.0001978700000000, 0.0000000000000000, -0.0002128900000000 ] - [ -0.0001596300000000, 0.0000000000000000, -0.0002499400000000 ] - [ -0.0001957600000000, 0.0001248200000000, -0.0002065900000000 ] - [ -0.0000499300000000, 0.0002983800000000, -0.0003359400000000 ] - [ 0.0004343500000000, 0.0000000000000000, 0.0013044900000000 ] - [ -0.0001162900000000, 0.0000000000000000, 0.0009227100000000 ] - [ 0.0002327600000000, 0.0002855100000000, 0.0008517700000000 ] - [ -0.0000198800000000, 0.0000389700000000, 0.0006504900000000 ] - [ 0.0000347300000000, 0.0000000000000000, 0.0006247000000000 ] - [ 0.0000057700000000, 0.0000000000000000, 0.0005954100000000 ] - [ 0.0002327600000000, -0.0002855100000000, 0.0008517700000000 ] - [ -0.0000198800000000, -0.0000389700000000, 0.0006504900000000 ] - [ -0.0004250900000000, 0.0000412800000000, 0.0001538500000000 ] - [ -0.0003940400000000, -0.0000411300000000, 0.0002671500000000 ] - [ -0.0004365800000000, 0.0000215900000000, -0.0000616100000000 ] - [ -0.0004354700000000, -0.0000365100000000, -0.0000304900000000 ] - [ -0.0004365800000000, -0.0000215900000000, -0.0000616100000000 ] - [ -0.0004354700000000, 0.0000365100000000, -0.0000304900000000 ] - [ -0.0004250900000000, -0.0000412800000000, 0.0001538500000000 ] - [ -0.0003940400000000, 0.0000411300000000, 0.0002671500000000 ] - [ -0.0046075600000000, -0.0040798800000000, -0.0035146600000000 ] - [ -0.0000321300000000, 0.0000049700000000, 0.0003082700000000 ] - [ -0.0002004800000000, 0.0001058900000000, 0.0002847100000000 ] - [ -0.0000910100000000, -0.0000075300000000, 0.0003860000000000 ] - [ -0.0002004800000000, -0.0001058900000000, 0.0002847100000000 ] - [ -0.0000910100000000, 0.0000075300000000, 0.0003860000000000 ] - [ -0.0046075600000000, 0.0040798800000000, -0.0035146600000000 ] - [ -0.0000321300000000, -0.0000049700000000, 0.0003082700000000 ] - [ 0.0005091500000000, 0.0000000000000000, 0.0009636900000000 ] - [ 0.0000122500000000, 0.0000000000000000, 0.0004611700000000 ] - [ 0.0001042300000000, 0.0001903200000000, 0.0005696700000000 ] - [ 0.0000747700000000, -0.0000134600000000, 0.0003550600000000 ] - [ 0.0000382000000000, 0.0000000000000000, 0.0003462500000000 ] - [ 0.0000724100000000, 0.0000000000000000, 0.0003286700000000 ] - [ 0.0001042300000000, -0.0001903200000000, 0.0005696700000000 ] - [ 0.0000747700000000, 0.0000134600000000, 0.0003550600000000 ]- atom: 17 displacement: [ 0.0099999025299815, 0.0000000000000000, 0.0000441519067385 ] forces: - [ 0.0008792700000000, -0.0039354000000000, 0.0035614500000000 ] - [ 0.0014934900000000, 0.0002553900000000, -0.0007309300000000 ] - [ 0.0008792700000000, 0.0039354000000000, 0.0035614500000000 ] - [ 0.0014934900000000, -0.0002553900000000, -0.0007309300000000 ] - [ -0.0002240500000000, 0.0002540000000000, -0.0000216500000000 ] - [ 0.0003956900000000, -0.0002144400000000, -0.0000830800000000 ] - [ -0.0002240500000000, -0.0002540000000000, -0.0000216500000000 ] - [ 0.0003956900000000, 0.0002144400000000, -0.0000830800000000 ] - [ -0.0002955700000000, 0.0000000000000000, 0.0007180900000000 ] - [ 0.0001704300000000, 0.0000000000000000, 0.0001981700000000 ] - [ -0.0001513600000000, 0.0004240600000000, 0.0002425700000000 ] - [ 0.0000001000000000, -0.0001876000000000, 0.0000764600000000 ] - [ -0.0001969200000000, 0.0000000000000000, 0.0001332200000000 ] - [ -0.0000571100000000, 0.0000000000000000, 0.0000940500000000 ] - [ -0.0001513600000000, -0.0004240600000000, 0.0002425700000000 ] - [ 0.0000001000000000, 0.0001876000000000, 0.0000764600000000 ] - [ -0.0614009700000000, 0.0000000000000000, -0.0017018900000000 ] - [ 0.0035443000000000, 0.0000000000000000, 0.0008018900000000 ] - [ -0.0037585900000000, -0.0017637200000000, 0.0030769300000000 ] - [ 0.0021835000000000, 0.0005551600000000, 0.0005143700000000 ] - [ 0.0006921700000000, 0.0000000000000000, 0.0006089000000000 ] - [ 0.0015087600000000, 0.0000000000000000, 0.0006358200000000 ] - [ -0.0037585900000000, 0.0017637200000000, 0.0030769300000000 ] - [ 0.0021835000000000, -0.0005551600000000, 0.0005143700000000 ] - [ -0.0004718900000000, -0.0004929000000000, -0.0007420900000000 ] - [ -0.0044344000000000, 0.0028188400000000, 0.0002307300000000 ] - [ -0.0004718900000000, 0.0004929000000000, -0.0007420900000000 ] - [ -0.0044344000000000, -0.0028188400000000, 0.0002307300000000 ] - [ -0.0010435000000000, 0.0001364200000000, -0.0006046700000000 ] - [ -0.0015238000000000, -0.0000468100000000, -0.0003629700000000 ] - [ -0.0010435000000000, -0.0001364200000000, -0.0006046700000000 ] - [ -0.0015238000000000, 0.0000468100000000, -0.0003629700000000 ] - [ 0.0250543300000000, 0.0000000000000000, -0.0017239200000000 ] - [ -0.0011970800000000, 0.0000000000000000, -0.0003224400000000 ] - [ 0.0008116800000000, -0.0008650100000000, -0.0001243400000000 ] - [ -0.0005672200000000, 0.0001399600000000, -0.0003610500000000 ] - [ 0.0001478100000000, 0.0000000000000000, -0.0002182800000000 ] - [ -0.0001787500000000, 0.0000000000000000, -0.0003421400000000 ] - [ 0.0008116800000000, 0.0008650100000000, -0.0001243400000000 ] - [ -0.0005672200000000, -0.0001399600000000, -0.0003610500000000 ] - [ 0.0002116000000000, 0.0001482800000000, -0.0010104500000000 ] - [ -0.0000538500000000, -0.0000360300000000, -0.0003492600000000 ] - [ 0.0002116000000000, -0.0001482800000000, -0.0010104500000000 ] - [ -0.0000538500000000, 0.0000360300000000, -0.0003492600000000 ] - [ 0.0002432700000000, -0.0000774500000000, -0.0004032400000000 ] - [ 0.0000209100000000, 0.0000627600000000, -0.0003990600000000 ] - [ 0.0002432700000000, 0.0000774500000000, -0.0004032400000000 ] - [ 0.0000209100000000, -0.0000627600000000, -0.0003990600000000 ] - [ 0.0049970500000000, -0.0032677600000000, -0.0025204100000000 ] - [ 0.0002434800000000, 0.0000574700000000, 0.0000933300000000 ] - [ 0.0049970500000000, 0.0032677600000000, -0.0025204100000000 ] - [ 0.0002434800000000, -0.0000574700000000, 0.0000933300000000 ] - [ 0.0006445700000000, 0.0002492400000000, -0.0001213600000000 ] - [ 0.0003796100000000, -0.0000642400000000, 0.0001437700000000 ] - [ 0.0006445700000000, -0.0002492400000000, -0.0001213600000000 ] - [ 0.0003796100000000, 0.0000642400000000, 0.0001437700000000 ] - [ 0.0030740000000000, 0.0000000000000000, 0.0024179700000000 ] - [ -0.0004407600000000, 0.0000000000000000, -0.0006160300000000 ] - [ 0.0010617000000000, 0.0000711500000000, -0.0001468400000000 ] - [ -0.0002572700000000, -0.0000179800000000, -0.0006750500000000 ] - [ 0.0001792100000000, 0.0000000000000000, -0.0004858400000000 ] - [ -0.0000963700000000, 0.0000000000000000, -0.0006353300000000 ] - [ 0.0010617000000000, -0.0000711500000000, -0.0001468400000000 ] - [ -0.0002572700000000, 0.0000179800000000, -0.0006750500000000 ] - [ 0.0013049200000000, 0.0000000000000000, -0.0002374200000000 ] - [ -0.0001991800000000, 0.0000000000000000, 0.0004344100000000 ] - [ 0.0008003600000000, -0.0000123800000000, 0.0002777700000000 ] - [ -0.0000406200000000, -0.0001331300000000, 0.0002962600000000 ] - [ 0.0003550800000000, 0.0000000000000000, 0.0001555200000000 ] - [ 0.0000907500000000, 0.0000000000000000, 0.0002530400000000 ] - [ 0.0008003600000000, 0.0000123800000000, 0.0002777700000000 ] - [ -0.0000406200000000, 0.0001331300000000, 0.0002962600000000 ] - [ -0.0011067500000000, 0.0001899700000000, 0.0001640000000000 ] - [ 0.0115728600000000, 0.0077904400000000, -0.0049060800000000 ] - [ -0.0011067500000000, -0.0001899700000000, 0.0001640000000000 ] - [ 0.0115728600000000, -0.0077904400000000, -0.0049060800000000 ] - [ -0.0003124700000000, -0.0000677800000000, -0.0002079600000000 ] - [ -0.0000164700000000, 0.0002142800000000, -0.0002394100000000 ] - [ -0.0003124700000000, 0.0000677800000000, -0.0002079600000000 ] - [ -0.0000164700000000, -0.0002142800000000, -0.0002394100000000 ] - [ -0.0001562200000000, 0.0000846500000000, 0.0004761400000000 ] - [ 0.0000166500000000, -0.0000179600000000, 0.0005033700000000 ] - [ -0.0001562200000000, -0.0000846500000000, 0.0004761400000000 ] - [ 0.0000166500000000, 0.0000179600000000, 0.0005033700000000 ] - [ -0.0000629200000000, -0.0000624300000000, 0.0005146600000000 ] - [ 0.0000388900000000, 0.0000010600000000, 0.0006051800000000 ] - [ -0.0000629200000000, 0.0000624300000000, 0.0005146600000000 ] - [ 0.0000388900000000, -0.0000010600000000, 0.0006051800000000 ] - [ -0.0006809000000000, 0.0000000000000000, 0.0000043300000000 ] - [ 0.0095775100000000, 0.0000000000000000, 0.0038868800000000 ] - [ -0.0005474200000000, -0.0001063200000000, -0.0001280800000000 ] - [ 0.0000158200000000, 0.0000733900000000, -0.0005414000000000 ] - [ -0.0005049600000000, 0.0000000000000000, -0.0001455800000000 ] - [ -0.0004122800000000, 0.0000000000000000, -0.0001566700000000 ] - [ -0.0005474200000000, 0.0001063200000000, -0.0001280800000000 ] - [ 0.0000158200000000, -0.0000733900000000, -0.0005414000000000 ] - [ -0.0006106200000000, 0.0000000000000000, -0.0008913800000000 ] - [ -0.0002107800000000, 0.0000000000000000, 0.0008801900000000 ] - [ -0.0003406600000000, -0.0005728100000000, 0.0002264300000000 ] - [ -0.0003256700000000, 0.0002749400000000, 0.0006633900000000 ] - [ -0.0001067000000000, 0.0000000000000000, 0.0004550200000000 ] - [ -0.0001505800000000, 0.0000000000000000, 0.0004395600000000 ] - [ -0.0003406600000000, 0.0005728100000000, 0.0002264300000000 ] - [ -0.0003256700000000, -0.0002749400000000, 0.0006633900000000 ] - [ -0.0000754900000000, 0.0001178700000000, 0.0002846600000000 ] - [ -0.0000892300000000, -0.0004380300000000, -0.0001282100000000 ] - [ -0.0000754900000000, -0.0001178700000000, 0.0002846600000000 ] - [ -0.0000892300000000, 0.0004380300000000, -0.0001282100000000 ] - [ 0.0000603200000000, -0.0000688100000000, 0.0002655700000000 ] - [ 0.0000091900000000, 0.0000747900000000, 0.0002705000000000 ] - [ 0.0000603200000000, 0.0000688100000000, 0.0002655700000000 ] - [ 0.0000091900000000, -0.0000747900000000, 0.0002705000000000 ]- atom: 17 displacement: [ -0.0099999025299815, 0.0000000000000000, -0.0000441519067385 ] forces: - [ -0.0006691200000000, 0.0039190900000000, -0.0037535900000000 ] - [ -0.0012690200000000, -0.0002590800000000, 0.0005086700000000 ] - [ -0.0006691200000000, -0.0039190900000000, -0.0037535900000000 ] - [ -0.0012690200000000, 0.0002590800000000, 0.0005086700000000 ] - [ 0.0004466600000000, -0.0002528300000000, -0.0002003400000000 ] - [ -0.0001720000000000, 0.0002141700000000, -0.0001420900000000 ] - [ 0.0004466600000000, 0.0002528300000000, -0.0002003400000000 ] - [ -0.0001720000000000, -0.0002141700000000, -0.0001420900000000 ] - [ 0.0000693800000000, 0.0000000000000000, -0.0004932800000000 ] - [ -0.0003924500000000, 0.0000000000000000, 0.0000294900000000 ] - [ -0.0000729600000000, -0.0004245700000000, -0.0000183500000000 ] - [ -0.0002231800000000, 0.0001864500000000, 0.0001498100000000 ] - [ -0.0000284700000000, 0.0000000000000000, 0.0000919400000000 ] - [ -0.0001660600000000, 0.0000000000000000, 0.0001313000000000 ] - [ -0.0000729600000000, 0.0004245700000000, -0.0000183500000000 ] - [ -0.0002231800000000, -0.0001864500000000, 0.0001498100000000 ] - [ 0.0632566400000000, 0.0000000000000000, 0.0028491200000000 ] - [ -0.0011509600000000, 0.0000000000000000, 0.0003801700000000 ] - [ 0.0061517800000000, 0.0017356000000000, -0.0018936800000000 ] - [ 0.0002127700000000, -0.0005495500000000, 0.0006804900000000 ] - [ 0.0017142800000000, 0.0000000000000000, 0.0005876100000000 ] - [ 0.0008987400000000, 0.0000000000000000, 0.0005558400000000 ] - [ 0.0061517800000000, -0.0017356000000000, -0.0018936800000000 ] - [ 0.0002127700000000, 0.0005495500000000, 0.0006804900000000 ] - [ -0.0019191200000000, 0.0004948400000000, -0.0004569300000000 ] - [ 0.0020505900000000, -0.0028170500000000, -0.0014230300000000 ] - [ -0.0019191200000000, -0.0004948400000000, -0.0004569300000000 ] - [ 0.0020505900000000, 0.0028170500000000, -0.0014230300000000 ] - [ -0.0013587300000000, -0.0001466600000000, -0.0005924400000000 ] - [ -0.0008723300000000, 0.0000571400000000, -0.0008230600000000 ] - [ -0.0013587300000000, 0.0001466600000000, -0.0005924400000000 ] - [ -0.0008723300000000, -0.0000571400000000, -0.0008230600000000 ] - [ -0.0240004300000000, 0.0000000000000000, 0.0012176300000000 ] - [ 0.0011320000000000, 0.0000000000000000, -0.0002526500000000 ] - [ -0.0008762400000000, 0.0008591300000000, -0.0004481400000000 ] - [ 0.0004971700000000, -0.0001411500000000, -0.0002123500000000 ] - [ -0.0002151500000000, 0.0000000000000000, -0.0003557300000000 ] - [ 0.0001107300000000, 0.0000000000000000, -0.0002314000000000 ] - [ -0.0008762400000000, -0.0008591300000000, -0.0004481400000000 ] - [ 0.0004971700000000, 0.0001411500000000, -0.0002123500000000 ] - [ 0.0000158500000000, -0.0001498900000000, 0.0001624500000000 ] - [ 0.0002763500000000, 0.0000364400000000, -0.0004992600000000 ] - [ 0.0000158500000000, 0.0001498900000000, 0.0001624500000000 ] - [ 0.0002763500000000, -0.0000364400000000, -0.0004992600000000 ] - [ -0.0000199000000000, 0.0000772100000000, -0.0004450800000000 ] - [ 0.0002013400000000, -0.0000628300000000, -0.0004493600000000 ] - [ -0.0000199000000000, -0.0000772100000000, -0.0004450800000000 ] - [ 0.0002013400000000, 0.0000628300000000, -0.0004493600000000 ] - [ -0.0040665100000000, 0.0032310800000000, 0.0027696500000000 ] - [ 0.0006991000000000, -0.0000554300000000, 0.0001668100000000 ] - [ -0.0040665100000000, -0.0032310800000000, 0.0027696500000000 ] - [ 0.0006991000000000, 0.0000554300000000, 0.0001668100000000 ] - [ 0.0002984900000000, -0.0002493300000000, 0.0003807700000000 ] - [ 0.0005636200000000, 0.0000646200000000, 0.0001147700000000 ] - [ 0.0002984900000000, 0.0002493300000000, 0.0003807700000000 ] - [ 0.0005636200000000, -0.0000646200000000, 0.0001147700000000 ] - [ -0.0030426400000000, 0.0000000000000000, -0.0035620900000000 ] - [ 0.0004609000000000, 0.0000000000000000, -0.0005169100000000 ] - [ -0.0010405000000000, -0.0000746300000000, -0.0009833800000000 ] - [ 0.0002775800000000, 0.0000170700000000, -0.0004553400000000 ] - [ -0.0001572600000000, 0.0000000000000000, -0.0006445200000000 ] - [ 0.0001172100000000, 0.0000000000000000, -0.0004939500000000 ] - [ -0.0010405000000000, 0.0000746300000000, -0.0009833800000000 ] - [ 0.0002775800000000, -0.0000170700000000, -0.0004553400000000 ] - [ -0.0008918100000000, 0.0000000000000000, 0.0006845200000000 ] - [ 0.0006185300000000, 0.0000000000000000, 0.0000089000000000 ] - [ -0.0003832100000000, 0.0000122500000000, 0.0001645900000000 ] - [ 0.0004594500000000, 0.0001319700000000, 0.0001469700000000 ] - [ 0.0000638000000000, 0.0000000000000000, 0.0002875400000000 ] - [ 0.0003285000000000, 0.0000000000000000, 0.0001899300000000 ] - [ -0.0003832100000000, -0.0000122500000000, 0.0001645900000000 ] - [ 0.0004594500000000, -0.0001319700000000, 0.0001469700000000 ] - [ 0.0006840900000000, -0.0001867500000000, -0.0006066700000000 ] - [ -0.0121626800000000, -0.0081155300000000, 0.0045712600000000 ] - [ 0.0006840900000000, 0.0001867500000000, -0.0006066700000000 ] - [ -0.0121626800000000, 0.0081155300000000, 0.0045712600000000 ] - [ -0.0001080000000000, 0.0000668900000000, -0.0002350500000000 ] - [ -0.0004031700000000, -0.0002127700000000, -0.0002043500000000 ] - [ -0.0001080000000000, -0.0000668900000000, -0.0002350500000000 ] - [ -0.0004031700000000, 0.0002127700000000, -0.0002043500000000 ] - [ 0.0001346100000000, -0.0000841600000000, 0.0006527000000000 ] - [ -0.0000383200000000, 0.0000180300000000, 0.0006288300000000 ] - [ 0.0001346100000000, 0.0000841600000000, 0.0006527000000000 ] - [ -0.0000383200000000, -0.0000180300000000, 0.0006288300000000 ] - [ 0.0000423200000000, 0.0000618700000000, 0.0006159100000000 ] - [ -0.0000601600000000, -0.0000011600000000, 0.0005252200000000 ] - [ 0.0000423200000000, -0.0000618700000000, 0.0006159100000000 ] - [ -0.0000601600000000, 0.0000011600000000, 0.0005252200000000 ] - [ -0.0002653900000000, 0.0000000000000000, -0.0002579000000000 ] - [ -0.0107248800000000, 0.0000000000000000, -0.0044110900000000 ] - [ -0.0003966900000000, 0.0001059200000000, -0.0001304700000000 ] - [ -0.0009576300000000, -0.0000755200000000, 0.0002838700000000 ] - [ -0.0004385900000000, 0.0000000000000000, -0.0001131500000000 ] - [ -0.0005305300000000, 0.0000000000000000, -0.0001019800000000 ] - [ -0.0003966900000000, -0.0001059200000000, -0.0001304700000000 ] - [ -0.0009576300000000, 0.0000755200000000, 0.0002838700000000 ] - [ 0.0003855900000000, 0.0000000000000000, 0.0017308800000000 ] - [ -0.0000134300000000, 0.0000000000000000, -0.0000342900000000 ] - [ 0.0001157000000000, 0.0005708400000000, 0.0006218800000000 ] - [ 0.0001001400000000, -0.0002750200000000, 0.0001859800000000 ] - [ -0.0001174200000000, 0.0000000000000000, 0.0003923800000000 ] - [ -0.0000741700000000, 0.0000000000000000, 0.0004084800000000 ] - [ 0.0001157000000000, -0.0005708400000000, 0.0006218800000000 ] - [ 0.0001001400000000, 0.0002750200000000, 0.0001859800000000 ] - [ 0.0001447700000000, -0.0001171700000000, 0.0002906800000000 ] - [ 0.0001562700000000, 0.0004354500000000, 0.0007003700000000 ] - [ 0.0001447700000000, 0.0001171700000000, 0.0002906800000000 ] - [ 0.0001562700000000, -0.0004354500000000, 0.0007003700000000 ] - [ 0.0000087200000000, 0.0000683000000000, 0.0003096500000000 ] - [ 0.0000587600000000, -0.0000751700000000, 0.0003032400000000 ] - [ 0.0000087200000000, -0.0000683000000000, 0.0003096500000000 ] - [ 0.0000587600000000, 0.0000751700000000, 0.0003032400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015700200000000, -0.0008478300000000, -0.0015443200000000 ] - [ 0.0019181800000000, -0.0007523100000000, -0.0011374600000000 ] - [ 0.0017973300000000, -0.0008769500000000, 0.0013417800000000 ] - [ -0.0016945000000000, -0.0007500800000000, 0.0009377000000000 ] - [ 0.0006063600000000, 0.0011915700000000, 0.0002536200000000 ] - [ -0.0001959000000000, 0.0007339100000000, -0.0000041300000000 ] - [ -0.0003755800000000, 0.0011905100000000, -0.0004536300000000 ] - [ 0.0004230400000000, 0.0007345400000000, -0.0001982900000000 ] - [ -0.0001134700000000, -0.0007694100000000, 0.0000981600000000 ] - [ -0.0001132700000000, -0.0007275600000000, 0.0001014500000000 ] - [ 0.0000967700000000, 0.0000806300000000, 0.0000171300000000 ] - [ -0.0003669400000000, -0.0000164800000000, 0.0002872800000000 ] - [ -0.0001129000000000, 0.0006060800000000, 0.0001013600000000 ] - [ -0.0001137100000000, 0.0007367600000000, 0.0001009600000000 ] - [ -0.0003237100000000, 0.0000845300000000, 0.0001839200000000 ] - [ 0.0001396200000000, -0.0000154700000000, -0.0000848700000000 ] - [ 0.0013450800000000, -0.0621856400000000, 0.0006744400000000 ] - [ 0.0011886200000000, -0.0005163200000000, 0.0005860100000000 ] - [ 0.0029476000000000, 0.0092825100000000, 0.0010155300000000 ] - [ 0.0006408000000000, -0.0000944800000000, 0.0004601100000000 ] - [ 0.0011961800000000, 0.0024851000000000, 0.0005876400000000 ] - [ 0.0011945800000000, 0.0007182300000000, 0.0005867800000000 ] - [ -0.0005508500000000, 0.0092137400000000, 0.0001619200000000 ] - [ 0.0017445300000000, -0.0000901300000000, 0.0007137200000000 ] - [ -0.0016857800000000, -0.0004233000000000, -0.0006754100000000 ] - [ 0.0016083300000000, -0.0020250500000000, 0.0028637100000000 ] - [ -0.0006998900000000, -0.0004301100000000, -0.0004979800000000 ] - [ -0.0039964800000000, -0.0020291200000000, -0.0040455400000000 ] - [ -0.0010553800000000, 0.0004234700000000, -0.0006395200000000 ] - [ -0.0012397300000000, 0.0018404600000000, -0.0012338900000000 ] - [ -0.0013316100000000, 0.0004278000000000, -0.0005321400000000 ] - [ -0.0011438000000000, 0.0018373100000000, 0.0000559700000000 ] - [ -0.0000470000000000, 0.0037112200000000, -0.0002760100000000 ] - [ -0.0000324500000000, 0.0006202800000000, -0.0002839300000000 ] - [ -0.0012050500000000, -0.0005218400000000, -0.0009169800000000 ] - [ 0.0006059900000000, -0.0001757800000000, -0.0002687500000000 ] - [ -0.0000377400000000, -0.0004576100000000, -0.0002844500000000 ] - [ -0.0000367400000000, -0.0002733300000000, -0.0002838200000000 ] - [ 0.0011221700000000, -0.0005198200000000, 0.0003439900000000 ] - [ -0.0006790600000000, -0.0001756900000000, -0.0002994000000000 ] - [ 0.0001511900000000, 0.0003062200000000, -0.0003761700000000 ] - [ 0.0001052200000000, 0.0002231900000000, -0.0002791700000000 ] - [ 0.0000840900000000, 0.0003091200000000, -0.0004698400000000 ] - [ 0.0001296300000000, 0.0002230200000000, -0.0005716700000000 ] - [ -0.0000261000000000, -0.0002717000000000, -0.0005835300000000 ] - [ 0.0001679300000000, -0.0002243500000000, -0.0004812300000000 ] - [ 0.0002592800000000, -0.0002724800000000, -0.0002684800000000 ] - [ 0.0000662300000000, -0.0002243900000000, -0.0003696100000000 ] - [ -0.0053682200000000, 0.0092553600000000, 0.0060904100000000 ] - [ 0.0004861700000000, 0.0002163100000000, 0.0001799900000000 ] - [ 0.0064507400000000, 0.0095521000000000, -0.0061169200000000 ] - [ 0.0004529000000000, 0.0002167400000000, 0.0000814900000000 ] - [ 0.0004611700000000, -0.0012714200000000, 0.0004767500000000 ] - [ 0.0005032600000000, -0.0002155000000000, 0.0001484700000000 ] - [ 0.0004768000000000, -0.0012676100000000, -0.0002131500000000 ] - [ 0.0004357100000000, -0.0002163500000000, 0.0001129200000000 ] - [ 0.0000169100000000, 0.0033060500000000, -0.0005999500000000 ] - [ 0.0000138900000000, 0.0002864600000000, -0.0005675400000000 ] - [ -0.0009235800000000, -0.0006972900000000, -0.0016528300000000 ] - [ 0.0001421000000000, -0.0000323600000000, -0.0006146000000000 ] - [ 0.0000126300000000, -0.0004720300000000, -0.0005678400000000 ] - [ 0.0000131700000000, -0.0002172600000000, -0.0005677100000000 ] - [ 0.0009430400000000, -0.0006936900000000, 0.0005106800000000 ] - [ -0.0001151000000000, -0.0000330900000000, -0.0005200900000000 ] - [ 0.0002085600000000, 0.0019194800000000, 0.0002265000000000 ] - [ 0.0002081400000000, 0.0003527600000000, 0.0002221000000000 ] - [ 0.0003341800000000, -0.0005429000000000, 0.0005373200000000 ] - [ 0.0002397300000000, -0.0000358900000000, 0.0002254800000000 ] - [ 0.0002072200000000, -0.0009084500000000, 0.0002228800000000 ] - [ 0.0002075800000000, -0.0002800000000000, 0.0002225600000000 ] - [ 0.0000775000000000, -0.0005453900000000, -0.0000931500000000 ] - [ 0.0001760600000000, -0.0000367600000000, 0.0002195100000000 ] - [ -0.0001967200000000, 0.0002967100000000, -0.0002368200000000 ] - [ 0.0092318900000000, 0.0117545700000000, -0.0049923200000000 ] - [ -0.0002114400000000, 0.0002984200000000, -0.0002097900000000 ] - [ -0.0100249800000000, 0.0121399500000000, 0.0047214500000000 ] - [ -0.0003257100000000, -0.0002760500000000, -0.0001735100000000 ] - [ 0.0000827100000000, -0.0015788000000000, -0.0003112800000000 ] - [ -0.0000876500000000, -0.0002769600000000, -0.0002708400000000 ] - [ -0.0004938600000000, -0.0015749800000000, -0.0001341800000000 ] - [ 0.0001036300000000, 0.0001119000000000, 0.0004563300000000 ] - [ -0.0001201600000000, 0.0002254000000000, 0.0000645600000000 ] - [ -0.0001283100000000, 0.0001123700000000, 0.0006811100000000 ] - [ 0.0000965800000000, 0.0002247800000000, 0.0010736400000000 ] - [ -0.0000416900000000, -0.0001116200000000, 0.0005852100000000 ] - [ 0.0001146700000000, -0.0002333900000000, 0.0007097500000000 ] - [ 0.0000177500000000, -0.0001120900000000, 0.0005507200000000 ] - [ -0.0001386900000000, -0.0002337100000000, 0.0004267600000000 ] - [ -0.0004680700000000, 0.0002717300000000, -0.0001312200000000 ] - [ -0.0004349800000000, 0.0025611000000000, -0.0000967500000000 ] - [ -0.0004737600000000, -0.0000241500000000, -0.0000411800000000 ] - [ -0.0002441000000000, -0.0008694700000000, 0.0010856700000000 ] - [ -0.0004683100000000, -0.0002236700000000, -0.0001303500000000 ] - [ -0.0004682200000000, -0.0007036400000000, -0.0001299300000000 ] - [ -0.0004631800000000, -0.0000246600000000, -0.0002198900000000 ] - [ -0.0006909700000000, -0.0008653500000000, -0.0013415800000000 ] - [ -0.0001143300000000, 0.0004162700000000, 0.0004296200000000 ] - [ -0.0001146100000000, 0.0009723200000000, 0.0004224900000000 ] - [ -0.0002453300000000, 0.0000244300000000, 0.0002560100000000 ] - [ 0.0002621400000000, -0.0003010800000000, 0.0000515800000000 ] - [ -0.0001165900000000, -0.0004352200000000, 0.0004255800000000 ] - [ -0.0001159400000000, -0.0003856400000000, 0.0004256100000000 ] - [ 0.0000140800000000, 0.0000203600000000, 0.0005967600000000 ] - [ -0.0004936600000000, -0.0003011000000000, 0.0008009200000000 ] - [ 0.0004858500000000, 0.0001450000000000, 0.0001620600000000 ] - [ -0.0003315200000000, 0.0004116300000000, 0.0003434800000000 ] - [ -0.0004112400000000, 0.0001450700000000, 0.0004089400000000 ] - [ 0.0004094900000000, 0.0004116200000000, 0.0002261900000000 ] - [ -0.0000815700000000, -0.0001513500000000, 0.0002905500000000 ] - [ 0.0002621900000000, -0.0003309600000000, 0.0004732300000000 ] - [ 0.0001576700000000, -0.0001517200000000, 0.0002782300000000 ] - [ -0.0001846900000000, -0.0003302400000000, 0.0000970300000000 ]- atom: 17 displacement: [ -0.0000156303623370, 0.0000000000000000, 0.0099999877845812 ] forces: - [ 0.0041397700000000, -0.0038355900000000, 0.0001754400000000 ] - [ -0.0005783100000000, -0.0003819100000000, 0.0000126700000000 ] - [ 0.0041397700000000, 0.0038355900000000, 0.0001754400000000 ] - [ -0.0005783100000000, 0.0003819100000000, 0.0000126700000000 ] - [ 0.0002307000000000, 0.0003226300000000, -0.0003521300000000 ] - [ 0.0001271700000000, 0.0001813900000000, -0.0000722400000000 ] - [ 0.0002307000000000, -0.0003226300000000, -0.0003521300000000 ] - [ 0.0001271700000000, -0.0001813900000000, -0.0000722400000000 ] - [ -0.0000283900000000, 0.0000000000000000, 0.0014476900000000 ] - [ 0.0002167000000000, 0.0000000000000000, 0.0015435500000000 ] - [ -0.0000223500000000, 0.0002880900000000, 0.0007325200000000 ] - [ 0.0001013000000000, -0.0002721500000000, 0.0007195600000000 ] - [ -0.0001357500000000, 0.0000000000000000, 0.0002783100000000 ] - [ 0.0000209900000000, 0.0000000000000000, 0.0002889600000000 ] - [ -0.0000223500000000, -0.0002880900000000, 0.0007325200000000 ] - [ 0.0001013000000000, 0.0002721500000000, 0.0007195600000000 ] - [ -0.0007464500000000, 0.0000000000000000, -0.0619052100000000 ] - [ 0.0014210700000000, 0.0000000000000000, 0.0002419100000000 ] - [ 0.0037279100000000, -0.0004380600000000, -0.0043082600000000 ] - [ 0.0011296100000000, 0.0001314200000000, 0.0003081700000000 ] - [ 0.0012349100000000, 0.0000000000000000, 0.0000435600000000 ] - [ 0.0012516800000000, 0.0000000000000000, 0.0005342800000000 ] - [ 0.0037279100000000, 0.0004380600000000, -0.0043082600000000 ] - [ 0.0011296100000000, -0.0001314200000000, 0.0003081700000000 ] - [ -0.0013570100000000, -0.0000836900000000, -0.0006345300000000 ] - [ -0.0003928000000000, 0.0034537000000000, 0.0038472300000000 ] - [ -0.0013570100000000, 0.0000836900000000, -0.0006345300000000 ] - [ -0.0003928000000000, -0.0034537000000000, 0.0038472300000000 ] - [ -0.0012237300000000, -0.0000597700000000, -0.0005708500000000 ] - [ -0.0009803900000000, -0.0006318300000000, -0.0004278000000000 ] - [ -0.0012237300000000, 0.0000597700000000, -0.0005708500000000 ] - [ -0.0009803900000000, 0.0006318300000000, -0.0004278000000000 ] - [ 0.0008683400000000, 0.0000000000000000, 0.0031117900000000 ] - [ -0.0000012400000000, 0.0000000000000000, -0.0000817000000000 ] - [ 0.0001793900000000, 0.0001216200000000, 0.0006711400000000 ] - [ 0.0001437900000000, -0.0001384500000000, -0.0002121500000000 ] - [ 0.0000273700000000, 0.0000000000000000, -0.0001407200000000 ] - [ -0.0000826700000000, 0.0000000000000000, -0.0002625100000000 ] - [ 0.0001793900000000, -0.0001216200000000, 0.0006711400000000 ] - [ 0.0001437900000000, 0.0001384500000000, -0.0002121500000000 ] - [ -0.0002818200000000, 0.0003545400000000, -0.0015101200000000 ] - [ 0.0000709300000000, 0.0000838600000000, -0.0008137000000000 ] - [ -0.0002818200000000, -0.0003545400000000, -0.0015101200000000 ] - [ 0.0000709300000000, -0.0000838600000000, -0.0008137000000000 ] - [ 0.0001545700000000, -0.0000768800000000, -0.0005684000000000 ] - [ 0.0000664400000000, 0.0000064000000000, -0.0005572400000000 ] - [ 0.0001545700000000, 0.0000768800000000, -0.0005684000000000 ] - [ 0.0000664400000000, -0.0000064000000000, -0.0005572400000000 ] - [ -0.0042172200000000, 0.0059486500000000, 0.0090872500000000 ] - [ 0.0004687000000000, 0.0000309500000000, 0.0002774000000000 ] - [ -0.0042172200000000, -0.0059486500000000, 0.0090872500000000 ] - [ 0.0004687000000000, -0.0000309500000000, 0.0002774000000000 ] - [ 0.0004520300000000, 0.0000663700000000, 0.0004310500000000 ] - [ 0.0004900800000000, -0.0000425100000000, 0.0002098000000000 ] - [ 0.0004520300000000, -0.0000663700000000, 0.0004310500000000 ] - [ 0.0004900800000000, 0.0000425100000000, 0.0002098000000000 ] - [ 0.0004881200000000, 0.0000000000000000, 0.0299319900000000 ] - [ -0.0000011000000000, 0.0000000000000000, -0.0003903700000000 ] - [ 0.0000785700000000, -0.0009175800000000, 0.0001219700000000 ] - [ 0.0000357900000000, -0.0000761900000000, -0.0005513000000000 ] - [ 0.0000762300000000, 0.0000000000000000, -0.0004242200000000 ] - [ 0.0000148900000000, 0.0000000000000000, -0.0005716400000000 ] - [ 0.0000785700000000, 0.0009175800000000, 0.0001219700000000 ] - [ 0.0000357900000000, 0.0000761900000000, -0.0005513000000000 ] - [ 0.0007667100000000, 0.0000000000000000, -0.0003414200000000 ] - [ 0.0000350700000000, 0.0000000000000000, 0.0003060500000000 ] - [ 0.0005085000000000, 0.0009059800000000, -0.0000432200000000 ] - [ 0.0000896900000000, 0.0000125900000000, 0.0002589000000000 ] - [ 0.0002904800000000, 0.0000000000000000, 0.0001960000000000 ] - [ 0.0001563400000000, 0.0000000000000000, 0.0002362500000000 ] - [ 0.0005085000000000, -0.0009059800000000, -0.0000432200000000 ] - [ 0.0000896900000000, -0.0000125900000000, 0.0002589000000000 ] - [ -0.0004346500000000, 0.0000534200000000, -0.0000873800000000 ] - [ -0.0044501400000000, -0.0027905000000000, 0.0033452600000000 ] - [ -0.0004346500000000, -0.0000534200000000, -0.0000873800000000 ] - [ -0.0044501400000000, 0.0027905000000000, 0.0033452600000000 ] - [ -0.0002073900000000, -0.0000492300000000, -0.0002073700000000 ] - [ -0.0004332700000000, 0.0001042100000000, -0.0000264500000000 ] - [ -0.0002073900000000, 0.0000492300000000, -0.0002073700000000 ] - [ -0.0004332700000000, -0.0001042100000000, -0.0000264500000000 ] - [ -0.0000600200000000, 0.0000311200000000, 0.0002761000000000 ] - [ -0.0004142400000000, -0.0000521600000000, -0.0005598900000000 ] - [ -0.0000600200000000, -0.0000311200000000, 0.0002761000000000 ] - [ -0.0004142400000000, 0.0000521600000000, -0.0005598900000000 ] - [ -0.0000816600000000, -0.0000493700000000, 0.0004574300000000 ] - [ -0.0001242400000000, 0.0000744600000000, 0.0004326500000000 ] - [ -0.0000816600000000, 0.0000493700000000, 0.0004574300000000 ] - [ -0.0001242400000000, -0.0000744600000000, 0.0004326500000000 ] - [ -0.0005270600000000, 0.0000000000000000, 0.0000716300000000 ] - [ 0.0064645700000000, 0.0000000000000000, 0.0045375600000000 ] - [ -0.0004525900000000, 0.0000076300000000, -0.0000410700000000 ] - [ -0.0007331400000000, 0.0007360300000000, 0.0003324200000000 ] - [ -0.0004578100000000, 0.0000000000000000, -0.0000877400000000 ] - [ -0.0004599300000000, 0.0000000000000000, -0.0000134500000000 ] - [ -0.0004525900000000, -0.0000076300000000, -0.0000410700000000 ] - [ -0.0007331400000000, -0.0007360300000000, 0.0003324200000000 ] - [ -0.0009569900000000, 0.0000000000000000, -0.0000397500000000 ] - [ 0.0004679100000000, 0.0000000000000000, 0.0000684800000000 ] - [ -0.0004026700000000, -0.0006315800000000, 0.0001270500000000 ] - [ -0.0001078400000000, -0.0001219700000000, 0.0002015600000000 ] - [ -0.0001303400000000, 0.0000000000000000, 0.0003821500000000 ] - [ -0.0001733200000000, 0.0000000000000000, 0.0003529900000000 ] - [ -0.0004026700000000, 0.0006315800000000, 0.0001270500000000 ] - [ -0.0001078400000000, 0.0001219700000000, 0.0002015600000000 ] - [ 0.0003542700000000, 0.0000031700000000, 0.0000466100000000 ] - [ -0.0007164500000000, -0.0005631300000000, -0.0005567600000000 ] - [ 0.0003542700000000, -0.0000031700000000, 0.0000466100000000 ] - [ -0.0007164500000000, 0.0005631300000000, -0.0005567600000000 ] - [ 0.0001273500000000, -0.0000031000000000, 0.0002125600000000 ] - [ -0.0000547800000000, 0.0000930500000000, 0.0001589400000000 ] - [ 0.0001273500000000, 0.0000031000000000, 0.0002125600000000 ] - [ -0.0000547800000000, -0.0000930500000000, 0.0001589400000000 ]- atom: 17 displacement: [ 0.0000156303623370, 0.0000000000000000, -0.0099999877845812 ] forces: - [ -0.0038923500000000, 0.0038168800000000, -0.0004143100000000 ] - [ 0.0008019900000000, 0.0003784200000000, -0.0002494100000000 ] - [ -0.0038923500000000, -0.0038168800000000, -0.0004143100000000 ] - [ 0.0008019900000000, -0.0003784200000000, -0.0002494100000000 ] - [ -0.0000072100000000, -0.0003191600000000, 0.0001212600000000 ] - [ 0.0000916200000000, -0.0001830400000000, -0.0001577500000000 ] - [ -0.0000072100000000, 0.0003191600000000, 0.0001212600000000 ] - [ 0.0000916200000000, 0.0001830400000000, -0.0001577500000000 ] - [ -0.0001920900000000, 0.0000000000000000, -0.0012128000000000 ] - [ -0.0004419800000000, 0.0000000000000000, -0.0013111100000000 ] - [ -0.0002004300000000, -0.0002852700000000, -0.0004988700000000 ] - [ -0.0003251100000000, 0.0002756400000000, -0.0004882400000000 ] - [ -0.0000884800000000, 0.0000000000000000, -0.0000490000000000 ] - [ -0.0002446100000000, 0.0000000000000000, -0.0000581600000000 ] - [ -0.0002004300000000, 0.0002852700000000, -0.0004988700000000 ] - [ -0.0003251100000000, -0.0002756400000000, -0.0004882400000000 ] - [ 0.0030495000000000, 0.0000000000000000, 0.0624680700000000 ] - [ 0.0009859300000000, 0.0000000000000000, 0.0009340000000000 ] - [ -0.0013267200000000, 0.0004030600000000, 0.0054976500000000 ] - [ 0.0012764500000000, -0.0001271400000000, 0.0008780000000000 ] - [ 0.0011915600000000, 0.0000000000000000, 0.0011514400000000 ] - [ 0.0011590500000000, 0.0000000000000000, 0.0006499000000000 ] - [ -0.0013267200000000, -0.0004030600000000, 0.0054976500000000 ] - [ 0.0012764500000000, 0.0001271400000000, 0.0008780000000000 ] - [ -0.0010504000000000, 0.0000923400000000, -0.0005533000000000 ] - [ -0.0020059200000000, -0.0034528500000000, -0.0050370700000000 ] - [ -0.0010504000000000, -0.0000923400000000, -0.0005533000000000 ] - [ -0.0020059200000000, 0.0034528500000000, -0.0050370700000000 ] - [ -0.0011913900000000, 0.0000508200000000, -0.0006222600000000 ] - [ -0.0014212900000000, 0.0006549000000000, -0.0007513500000000 ] - [ -0.0011913900000000, -0.0000508200000000, -0.0006222600000000 ] - [ -0.0014212900000000, -0.0006549000000000, -0.0007513500000000 ] - [ -0.0009873300000000, 0.0000000000000000, -0.0036637100000000 ] - [ -0.0000783300000000, 0.0000000000000000, -0.0004859500000000 ] - [ -0.0002608000000000, -0.0001258200000000, -0.0012376900000000 ] - [ -0.0002256400000000, 0.0001389300000000, -0.0003541400000000 ] - [ -0.0001082500000000, 0.0000000000000000, -0.0004245900000000 ] - [ 0.0000031500000000, 0.0000000000000000, -0.0003038200000000 ] - [ -0.0002608000000000, 0.0001258200000000, -0.0012376900000000 ] - [ -0.0002256400000000, -0.0001389300000000, -0.0003541400000000 ] - [ 0.0005230900000000, -0.0003521300000000, 0.0006536300000000 ] - [ 0.0001737400000000, -0.0000829100000000, -0.0000386700000000 ] - [ 0.0005230900000000, 0.0003521300000000, 0.0006536300000000 ] - [ 0.0001737400000000, 0.0000829100000000, -0.0000386700000000 ] - [ 0.0000899700000000, 0.0000764500000000, -0.0002852900000000 ] - [ 0.0001782200000000, -0.0000066100000000, -0.0002957800000000 ] - [ 0.0000899700000000, -0.0000764500000000, -0.0002852900000000 ] - [ 0.0001782200000000, 0.0000066100000000, -0.0002957800000000 ] - [ 0.0052404700000000, -0.0062157600000000, -0.0089731000000000 ] - [ 0.0004654600000000, -0.0000320100000000, -0.0000168200000000 ] - [ 0.0052404700000000, 0.0062157600000000, -0.0089731000000000 ] - [ 0.0004654600000000, 0.0000320100000000, -0.0000168200000000 ] - [ 0.0004807700000000, -0.0000655600000000, -0.0001695200000000 ] - [ 0.0004442800000000, 0.0000423600000000, 0.0000518000000000 ] - [ 0.0004807700000000, 0.0000655600000000, -0.0001695200000000 ] - [ 0.0004442800000000, -0.0000423600000000, 0.0000518000000000 ] - [ -0.0002447600000000, 0.0000000000000000, -0.0298153500000000 ] - [ 0.0000286700000000, 0.0000000000000000, -0.0007456800000000 ] - [ -0.0000499400000000, 0.0009136700000000, -0.0012555300000000 ] - [ -0.0000087100000000, 0.0000765800000000, -0.0005881600000000 ] - [ -0.0000495000000000, 0.0000000000000000, -0.0007141300000000 ] - [ 0.0000118800000000, 0.0000000000000000, -0.0005676600000000 ] - [ -0.0000499400000000, -0.0009136700000000, -0.0012555300000000 ] - [ -0.0000087100000000, -0.0000765800000000, -0.0005881600000000 ] - [ -0.0003530200000000, 0.0000000000000000, 0.0007853900000000 ] - [ 0.0003771100000000, 0.0000000000000000, 0.0001375500000000 ] - [ -0.0000990900000000, -0.0009073000000000, 0.0004850200000000 ] - [ 0.0003216000000000, -0.0000129500000000, 0.0001853300000000 ] - [ 0.0001202300000000, 0.0000000000000000, 0.0002475800000000 ] - [ 0.0002536000000000, 0.0000000000000000, 0.0002081700000000 ] - [ -0.0000990900000000, 0.0009073000000000, 0.0004850200000000 ] - [ 0.0003216000000000, 0.0000129500000000, 0.0001853300000000 ] - [ 0.0000256600000000, -0.0000547500000000, -0.0003586800000000 ] - [ 0.0040278700000000, 0.0027625500000000, -0.0038068700000000 ] - [ 0.0000256600000000, 0.0000547500000000, -0.0003586800000000 ] - [ 0.0040278700000000, -0.0027625500000000, -0.0038068700000000 ] - [ -0.0002050900000000, 0.0000491300000000, -0.0002372400000000 ] - [ 0.0000197300000000, -0.0001040400000000, -0.0004172700000000 ] - [ -0.0002050900000000, -0.0000491300000000, -0.0002372400000000 ] - [ 0.0000197300000000, 0.0001040400000000, -0.0004172700000000 ] - [ 0.0000321200000000, -0.0000311500000000, 0.0008611500000000 ] - [ 0.0003882600000000, 0.0000531600000000, 0.0016991500000000 ] - [ 0.0000321200000000, 0.0000311500000000, 0.0008611500000000 ] - [ 0.0003882600000000, -0.0000531600000000, 0.0016991500000000 ] - [ 0.0000541500000000, 0.0000491600000000, 0.0006813400000000 ] - [ 0.0000968500000000, -0.0000745000000000, 0.0007056000000000 ] - [ 0.0000541500000000, -0.0000491600000000, 0.0006813400000000 ] - [ 0.0000968500000000, 0.0000745000000000, 0.0007056000000000 ] - [ -0.0004077400000000, 0.0000000000000000, -0.0003358700000000 ] - [ -0.0076581100000000, 0.0000000000000000, -0.0050708600000000 ] - [ -0.0004823500000000, -0.0000081400000000, -0.0002222800000000 ] - [ -0.0002013700000000, -0.0007392200000000, -0.0005960500000000 ] - [ -0.0004771600000000, 0.0000000000000000, -0.0001755400000000 ] - [ -0.0004762200000000, 0.0000000000000000, -0.0002490300000000 ] - [ -0.0004823500000000, 0.0000081400000000, -0.0002222800000000 ] - [ -0.0002013700000000, 0.0007392200000000, -0.0005960500000000 ] - [ 0.0007059400000000, 0.0000000000000000, 0.0008946700000000 ] - [ -0.0007050800000000, 0.0000000000000000, 0.0007859700000000 ] - [ 0.0001553000000000, 0.0006281000000000, 0.0007247900000000 ] - [ -0.0001379000000000, 0.0001224500000000, 0.0006531500000000 ] - [ -0.0001159100000000, 0.0000000000000000, 0.0004711900000000 ] - [ -0.0000719400000000, 0.0000000000000000, 0.0004995500000000 ] - [ 0.0001553000000000, -0.0006281000000000, 0.0007247900000000 ] - [ -0.0001379000000000, -0.0001224500000000, 0.0006531500000000 ] - [ -0.0002754900000000, -0.0000028800000000, 0.0005192200000000 ] - [ 0.0007966500000000, 0.0005611000000000, 0.0011227900000000 ] - [ -0.0002754900000000, 0.0000028800000000, 0.0005192200000000 ] - [ 0.0007966500000000, -0.0005611000000000, 0.0011227900000000 ] - [ -0.0000459500000000, 0.0000028200000000, 0.0003533200000000 ] - [ 0.0001358500000000, -0.0000936900000000, 0.0004073000000000 ] - [ -0.0000459500000000, -0.0000028200000000, 0.0003533200000000 ] - [ 0.0001358500000000, 0.0000936900000000, 0.0004073000000000 ]- atom: 33 displacement: [ 0.0099999025299815, 0.0000000000000000, 0.0000441519067385 ] forces: - [ 0.0019654600000000, 0.0014507200000000, -0.0019021300000000 ] - [ -0.0004548600000000, -0.0000497200000000, -0.0000790400000000 ] - [ 0.0019654600000000, -0.0014507200000000, -0.0019021300000000 ] - [ -0.0004548600000000, 0.0000497200000000, -0.0000790400000000 ] - [ 0.0003179000000000, -0.0000771900000000, -0.0000933000000000 ] - [ -0.0000729000000000, 0.0000073800000000, -0.0001307600000000 ] - [ 0.0003179000000000, 0.0000771900000000, -0.0000933000000000 ] - [ -0.0000729000000000, -0.0000073800000000, -0.0001307600000000 ] - [ 0.0002955200000000, 0.0000000000000000, -0.0003835200000000 ] - [ -0.0004037600000000, 0.0000000000000000, 0.0001179200000000 ] - [ 0.0000633000000000, -0.0001256200000000, 0.0000226300000000 ] - [ -0.0002889300000000, 0.0000833000000000, 0.0000535300000000 ] - [ -0.0000229800000000, 0.0000000000000000, 0.0000881600000000 ] - [ -0.0002172200000000, 0.0000000000000000, 0.0000558600000000 ] - [ 0.0000633000000000, 0.0001256200000000, 0.0000226300000000 ] - [ -0.0002889300000000, -0.0000833000000000, 0.0000535300000000 ] - [ 0.0251511500000000, 0.0000000000000000, 0.0015218000000000 ] - [ 0.0000349600000000, 0.0000000000000000, 0.0006290700000000 ] - [ 0.0020371900000000, 0.0011607200000000, 0.0008247900000000 ] - [ 0.0006636200000000, -0.0006460700000000, 0.0007791800000000 ] - [ 0.0013861100000000, 0.0000000000000000, 0.0006710900000000 ] - [ 0.0010571600000000, 0.0000000000000000, 0.0005505900000000 ] - [ 0.0020371900000000, -0.0011607200000000, 0.0008247900000000 ] - [ 0.0006636200000000, 0.0006460700000000, 0.0007791800000000 ] - [ -0.0013111600000000, 0.0004525700000000, -0.0002842800000000 ] - [ -0.0013198100000000, -0.0003638600000000, -0.0013548900000000 ] - [ -0.0013111600000000, -0.0004525700000000, -0.0002842800000000 ] - [ -0.0013198100000000, 0.0003638600000000, -0.0013548900000000 ] - [ -0.0011773300000000, -0.0001236000000000, -0.0005089700000000 ] - [ -0.0012253900000000, 0.0002269800000000, -0.0006888100000000 ] - [ -0.0011773300000000, 0.0001236000000000, -0.0005089700000000 ] - [ -0.0012253900000000, -0.0002269800000000, -0.0006888100000000 ] - [ -0.0374772200000000, 0.0000000000000000, 0.0028198900000000 ] - [ 0.0004096800000000, 0.0000000000000000, -0.0002206600000000 ] - [ -0.0005406800000000, 0.0002281000000000, -0.0004234500000000 ] - [ 0.0002573500000000, -0.0000242800000000, -0.0002248900000000 ] - [ -0.0001452100000000, 0.0000000000000000, -0.0003288000000000 ] - [ 0.0000552100000000, 0.0000000000000000, -0.0002528300000000 ] - [ -0.0005406800000000, -0.0002281000000000, -0.0004234500000000 ] - [ 0.0002573500000000, 0.0000242800000000, -0.0002248900000000 ] - [ -0.0001296000000000, 0.0000027800000000, -0.0001394000000000 ] - [ 0.0002412900000000, 0.0000171300000000, -0.0004081700000000 ] - [ -0.0001296000000000, -0.0000027800000000, -0.0001394000000000 ] - [ 0.0002412900000000, -0.0000171300000000, -0.0004081700000000 ] - [ 0.0000418500000000, 0.0000191100000000, -0.0004225700000000 ] - [ 0.0001876200000000, -0.0000126600000000, -0.0003980900000000 ] - [ 0.0000418500000000, -0.0000191100000000, -0.0004225700000000 ] - [ 0.0001876200000000, 0.0000126600000000, -0.0003980900000000 ] - [ 0.0018513500000000, 0.0024421300000000, 0.0022199100000000 ] - [ 0.0005425800000000, -0.0000875400000000, 0.0000492100000000 ] - [ 0.0018513500000000, -0.0024421300000000, 0.0022199100000000 ] - [ 0.0005425800000000, 0.0000875400000000, 0.0000492100000000 ] - [ 0.0004221300000000, -0.0001031000000000, 0.0001450500000000 ] - [ 0.0005022500000000, 0.0001110900000000, 0.0000570700000000 ] - [ 0.0004221300000000, 0.0001031000000000, 0.0001450500000000 ] - [ 0.0005022500000000, -0.0001110900000000, 0.0000570700000000 ] - [ 0.0025408000000000, 0.0000000000000000, -0.0066012400000000 ] - [ 0.0002686500000000, 0.0000000000000000, -0.0004185700000000 ] - [ -0.0003493100000000, -0.0000212200000000, -0.0007548300000000 ] - [ 0.0001903100000000, 0.0000812500000000, -0.0004667700000000 ] - [ -0.0000634600000000, 0.0000000000000000, -0.0006086800000000 ] - [ 0.0000696400000000, 0.0000000000000000, -0.0005341500000000 ] - [ -0.0003493100000000, 0.0000212200000000, -0.0007548300000000 ] - [ 0.0001903100000000, -0.0000812500000000, -0.0004667700000000 ] - [ -0.0000035200000000, 0.0000000000000000, 0.0003727900000000 ] - [ 0.0004636900000000, 0.0000000000000000, 0.0000330900000000 ] - [ 0.0001002600000000, -0.0002096700000000, 0.0003387600000000 ] - [ 0.0003329700000000, 0.0001144200000000, 0.0001725600000000 ] - [ 0.0001397400000000, 0.0000000000000000, 0.0002541000000000 ] - [ 0.0002664500000000, 0.0000000000000000, 0.0001896300000000 ] - [ 0.0001002600000000, 0.0002096700000000, 0.0003387600000000 ] - [ 0.0003329700000000, -0.0001144200000000, 0.0001725600000000 ] - [ 0.0011675800000000, -0.0006515200000000, -0.0004541700000000 ] - [ 0.0004023400000000, 0.0019215600000000, -0.0005842600000000 ] - [ 0.0011675800000000, 0.0006515200000000, -0.0004541700000000 ] - [ 0.0004023400000000, -0.0019215600000000, -0.0005842600000000 ] - [ -0.0002290600000000, 0.0000982100000000, -0.0002076800000000 ] - [ -0.0001737100000000, -0.0001320000000000, -0.0002541300000000 ] - [ -0.0002290600000000, -0.0000982100000000, -0.0002076800000000 ] - [ -0.0001737100000000, 0.0001320000000000, -0.0002541300000000 ] - [ -0.0000144100000000, -0.0000739500000000, 0.0006263200000000 ] - [ 0.0000536800000000, 0.0000291200000000, 0.0006869400000000 ] - [ -0.0000144100000000, 0.0000739500000000, 0.0006263200000000 ] - [ 0.0000536800000000, -0.0000291200000000, 0.0006869400000000 ] - [ -0.0000331900000000, 0.0000228500000000, 0.0005683600000000 ] - [ 0.0000290400000000, -0.0000264200000000, 0.0005942600000000 ] - [ -0.0000331900000000, -0.0000228500000000, 0.0005683600000000 ] - [ 0.0000290400000000, 0.0000264200000000, 0.0005942600000000 ] - [ 0.0006409200000000, 0.0000000000000000, -0.0012475900000000 ] - [ -0.0000401200000000, 0.0000000000000000, 0.0014464400000000 ] - [ -0.0004609000000000, 0.0000938500000000, -0.0001970000000000 ] - [ -0.0004512800000000, -0.0002007200000000, -0.0000395600000000 ] - [ -0.0004658000000000, 0.0000000000000000, -0.0001410700000000 ] - [ -0.0004775000000000, 0.0000000000000000, -0.0001394300000000 ] - [ -0.0004609000000000, -0.0000938500000000, -0.0001970000000000 ] - [ -0.0004512800000000, 0.0002007200000000, -0.0000395600000000 ] - [ 0.0001095900000000, 0.0000000000000000, 0.0022508300000000 ] - [ 0.0001604400000000, 0.0000000000000000, 0.0004005900000000 ] - [ -0.0001122200000000, 0.0001892900000000, 0.0005104400000000 ] - [ -0.0000084600000000, -0.0000662800000000, 0.0004004400000000 ] - [ -0.0001559200000000, 0.0000000000000000, 0.0004193200000000 ] - [ -0.0000703700000000, 0.0000000000000000, 0.0004479600000000 ] - [ -0.0001122200000000, -0.0001892900000000, 0.0005104400000000 ] - [ -0.0000084600000000, 0.0000662800000000, 0.0004004400000000 ] - [ -0.0001181900000000, -0.0000698300000000, 0.0002644600000000 ] - [ 0.0002652600000000, 0.0001160200000000, 0.0004115700000000 ] - [ -0.0001181900000000, 0.0000698300000000, 0.0002644600000000 ] - [ 0.0002652600000000, -0.0001160200000000, 0.0004115700000000 ] - [ -0.0000370000000000, 0.0000255100000000, 0.0002658900000000 ] - [ 0.0001197300000000, -0.0000371500000000, 0.0003294700000000 ] - [ -0.0000370000000000, -0.0000255100000000, 0.0002658900000000 ] - [ 0.0001197300000000, 0.0000371500000000, 0.0003294700000000 ]- atom: 33 displacement: [ -0.0099999025299815, 0.0000000000000000, -0.0000441519067385 ] forces: - [ -0.0017307600000000, -0.0014535200000000, 0.0016778900000000 ] - [ 0.0006799300000000, 0.0000503700000000, -0.0001459400000000 ] - [ -0.0017307600000000, 0.0014535200000000, 0.0016778900000000 ] - [ 0.0006799300000000, -0.0000503700000000, -0.0001459400000000 ] - [ -0.0000940200000000, 0.0000801600000000, -0.0001304600000000 ] - [ 0.0002970200000000, -0.0000093200000000, -0.0000962000000000 ] - [ -0.0000940200000000, -0.0000801600000000, -0.0001304600000000 ] - [ 0.0002970200000000, 0.0000093200000000, -0.0000962000000000 ] - [ -0.0005165700000000, 0.0000000000000000, 0.0006115200000000 ] - [ 0.0001796800000000, 0.0000000000000000, 0.0001099200000000 ] - [ -0.0002860000000000, 0.0001262100000000, 0.0002048000000000 ] - [ 0.0000650900000000, -0.0000842700000000, 0.0001736500000000 ] - [ -0.0002013100000000, 0.0000000000000000, 0.0001373200000000 ] - [ -0.0000067500000000, 0.0000000000000000, 0.0001690300000000 ] - [ -0.0002860000000000, -0.0001262100000000, 0.0002048000000000 ] - [ 0.0000650900000000, 0.0000842700000000, 0.0001736500000000 ] - [ -0.0238980600000000, 0.0000000000000000, -0.0004581900000000 ] - [ 0.0023555700000000, 0.0000000000000000, 0.0005392000000000 ] - [ 0.0003411300000000, -0.0011734600000000, 0.0003558500000000 ] - [ 0.0017214800000000, 0.0006403700000000, 0.0003948100000000 ] - [ 0.0010172200000000, 0.0000000000000000, 0.0005152800000000 ] - [ 0.0013385400000000, 0.0000000000000000, 0.0006202400000000 ] - [ 0.0003411300000000, 0.0011734600000000, 0.0003558500000000 ] - [ 0.0017214800000000, -0.0006403700000000, 0.0003948100000000 ] - [ -0.0010743400000000, -0.0004411100000000, -0.0008938400000000 ] - [ -0.0010674100000000, 0.0003777000000000, 0.0001794600000000 ] - [ -0.0010743400000000, 0.0004411100000000, -0.0008938400000000 ] - [ -0.0010674100000000, -0.0003777000000000, 0.0001794600000000 ] - [ -0.0012174800000000, 0.0001139300000000, -0.0006647500000000 ] - [ -0.0011669900000000, -0.0002184500000000, -0.0004799900000000 ] - [ -0.0012174800000000, -0.0001139300000000, -0.0006647500000000 ] - [ -0.0011669900000000, 0.0002184500000000, -0.0004799900000000 ] - [ 0.0384819000000000, 0.0000000000000000, -0.0032854700000000 ] - [ -0.0004882400000000, 0.0000000000000000, -0.0003463100000000 ] - [ 0.0004656800000000, -0.0002341000000000, -0.0001417600000000 ] - [ -0.0003351600000000, 0.0000249700000000, -0.0003413400000000 ] - [ 0.0000668200000000, 0.0000000000000000, -0.0002376100000000 ] - [ -0.0001337300000000, 0.0000000000000000, -0.0003143200000000 ] - [ 0.0004656800000000, 0.0002341000000000, -0.0001417600000000 ] - [ -0.0003351600000000, -0.0000249700000000, -0.0003413400000000 ] - [ 0.0003736200000000, -0.0000030200000000, -0.0007185500000000 ] - [ 0.0000020600000000, -0.0000172800000000, -0.0004442100000000 ] - [ 0.0003736200000000, 0.0000030200000000, -0.0007185500000000 ] - [ 0.0000020600000000, 0.0000172800000000, -0.0004442100000000 ] - [ 0.0002016300000000, -0.0000191500000000, -0.0004308900000000 ] - [ 0.0000555700000000, 0.0000130500000000, -0.0004545400000000 ] - [ 0.0002016300000000, 0.0000191500000000, -0.0004308900000000 ] - [ 0.0000555700000000, -0.0000130500000000, -0.0004545400000000 ] - [ -0.0009209900000000, -0.0024653500000000, -0.0019747100000000 ] - [ 0.0003936100000000, 0.0000877000000000, 0.0002112100000000 ] - [ -0.0009209900000000, 0.0024653500000000, -0.0019747100000000 ] - [ 0.0003936100000000, -0.0000877000000000, 0.0002112100000000 ] - [ 0.0005145900000000, 0.0001039000000000, 0.0001165500000000 ] - [ 0.0004350900000000, -0.0001093300000000, 0.0002028700000000 ] - [ 0.0005145900000000, -0.0001039000000000, 0.0001165500000000 ] - [ 0.0004350900000000, 0.0001093300000000, 0.0002028700000000 ] - [ -0.0025316700000000, 0.0000000000000000, 0.0055404800000000 ] - [ -0.0002371300000000, 0.0000000000000000, -0.0007184300000000 ] - [ 0.0003837500000000, 0.0000192800000000, -0.0003820600000000 ] - [ -0.0001583800000000, -0.0000803200000000, -0.0006708600000000 ] - [ 0.0000949200000000, 0.0000000000000000, -0.0005293400000000 ] - [ -0.0000383100000000, 0.0000000000000000, -0.0006048700000000 ] - [ 0.0003837500000000, -0.0000192800000000, -0.0003820600000000 ] - [ -0.0001583800000000, 0.0000803200000000, -0.0006708600000000 ] - [ 0.0004162300000000, 0.0000000000000000, 0.0000740500000000 ] - [ -0.0000496400000000, 0.0000000000000000, 0.0004129600000000 ] - [ 0.0003123700000000, 0.0002096400000000, 0.0001085500000000 ] - [ 0.0000799300000000, -0.0001135600000000, 0.0002746100000000 ] - [ 0.0002733300000000, 0.0000000000000000, 0.0001933100000000 ] - [ 0.0001466100000000, 0.0000000000000000, 0.0002579100000000 ] - [ 0.0003123700000000, -0.0002096400000000, 0.0001085500000000 ] - [ 0.0000799300000000, 0.0001135600000000, 0.0002746100000000 ] - [ -0.0015548600000000, 0.0006338200000000, 0.0000078600000000 ] - [ -0.0008167200000000, -0.0019383200000000, 0.0001403600000000 ] - [ -0.0015548600000000, -0.0006338200000000, 0.0000078600000000 ] - [ -0.0008167200000000, 0.0019383200000000, 0.0001403600000000 ] - [ -0.0001842600000000, -0.0000972500000000, -0.0002397400000000 ] - [ -0.0002385100000000, 0.0001323700000000, -0.0001941600000000 ] - [ -0.0001842600000000, 0.0000972500000000, -0.0002397400000000 ] - [ -0.0002385100000000, -0.0001323700000000, -0.0001941600000000 ] - [ -0.0000176400000000, 0.0000738900000000, 0.0005099600000000 ] - [ -0.0000851800000000, -0.0000293200000000, 0.0004521600000000 ] - [ -0.0000176400000000, -0.0000738900000000, 0.0005099600000000 ] - [ -0.0000851800000000, 0.0000293200000000, 0.0004521600000000 ] - [ 0.0000018800000000, -0.0000228900000000, 0.0005683800000000 ] - [ -0.0000602500000000, 0.0000263800000000, 0.0005434300000000 ] - [ 0.0000018800000000, 0.0000228900000000, 0.0005683800000000 ] - [ -0.0000602500000000, -0.0000263800000000, 0.0005434300000000 ] - [ -0.0015533200000000, 0.0000000000000000, 0.0009583800000000 ] - [ -0.0008998600000000, 0.0000000000000000, -0.0017256500000000 ] - [ -0.0004767500000000, -0.0000934100000000, -0.0000655900000000 ] - [ -0.0004852800000000, 0.0002008100000000, -0.0002227900000000 ] - [ -0.0004702000000000, 0.0000000000000000, -0.0001212700000000 ] - [ -0.0004594800000000, 0.0000000000000000, -0.0001210500000000 ] - [ -0.0004767500000000, 0.0000934100000000, -0.0000655900000000 ] - [ -0.0004852800000000, -0.0002008100000000, -0.0002227900000000 ] - [ -0.0003559500000000, 0.0000000000000000, -0.0013921800000000 ] - [ -0.0004033300000000, 0.0000000000000000, 0.0004527500000000 ] - [ -0.0001350400000000, -0.0001943100000000, 0.0003395200000000 ] - [ -0.0002348900000000, 0.0000668600000000, 0.0004525400000000 ] - [ -0.0000882200000000, 0.0000000000000000, 0.0004328800000000 ] - [ -0.0001725800000000, 0.0000000000000000, 0.0004045100000000 ] - [ -0.0001350400000000, 0.0001943100000000, 0.0003395200000000 ] - [ -0.0002348900000000, -0.0000668600000000, 0.0004525400000000 ] - [ 0.0001959100000000, 0.0000695000000000, 0.0003002300000000 ] - [ -0.0001858400000000, -0.0001166700000000, 0.0001536400000000 ] - [ 0.0001959100000000, -0.0000695000000000, 0.0003002300000000 ] - [ -0.0001858400000000, 0.0001166700000000, 0.0001536400000000 ] - [ 0.0001147000000000, -0.0000257000000000, 0.0002993300000000 ] - [ -0.0000415400000000, 0.0000375300000000, 0.0002371600000000 ] - [ 0.0001147000000000, 0.0000257000000000, 0.0002993300000000 ] - [ -0.0000415400000000, -0.0000375300000000, 0.0002371600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008317100000000, 0.0037033400000000, -0.0030532900000000 ] - [ 0.0001144800000000, 0.0001186200000000, -0.0000808100000000 ] - [ -0.0005983200000000, 0.0037985600000000, 0.0029770600000000 ] - [ 0.0001158300000000, 0.0001200300000000, -0.0001294300000000 ] - [ 0.0001082500000000, -0.0005333500000000, -0.0002454100000000 ] - [ 0.0001201500000000, -0.0001171500000000, -0.0001202400000000 ] - [ 0.0001222200000000, -0.0005317000000000, 0.0000331000000000 ] - [ 0.0001103600000000, -0.0001151000000000, -0.0000919000000000 ] - [ -0.0001150100000000, 0.0004299800000000, 0.0001049500000000 ] - [ -0.0001148100000000, 0.0001893000000000, 0.0001075800000000 ] - [ -0.0001942800000000, -0.0001019000000000, -0.0000856300000000 ] - [ -0.0000750500000000, -0.0000235600000000, 0.0001192800000000 ] - [ -0.0001162700000000, -0.0002282800000000, 0.0001056000000000 ] - [ -0.0001152100000000, -0.0001423300000000, 0.0001061400000000 ] - [ -0.0000359100000000, -0.0001000800000000, 0.0002962600000000 ] - [ -0.0001547500000000, -0.0000236900000000, 0.0000942900000000 ] - [ 0.0012213600000000, 0.0037142200000000, 0.0005824600000000 ] - [ 0.0011969900000000, 0.0006214300000000, 0.0005796000000000 ] - [ 0.0020570500000000, -0.0005233100000000, 0.0004666500000000 ] - [ 0.0010474400000000, -0.0001741900000000, 0.0007251300000000 ] - [ 0.0012025600000000, -0.0004544400000000, 0.0005902500000000 ] - [ 0.0011977800000000, -0.0002701500000000, 0.0005795900000000 ] - [ 0.0003382700000000, -0.0005182900000000, 0.0007043900000000 ] - [ 0.0013391800000000, -0.0001712700000000, 0.0004378200000000 ] - [ -0.0010768900000000, 0.0001536000000000, -0.0005853300000000 ] - [ -0.0016217600000000, 0.0004190800000000, -0.0011524500000000 ] - [ -0.0013124200000000, 0.0001475000000000, -0.0005907200000000 ] - [ -0.0007590700000000, 0.0004135100000000, -0.0000183900000000 ] - [ -0.0012730400000000, -0.0001530600000000, -0.0005847900000000 ] - [ -0.0011221700000000, -0.0003211600000000, -0.0004839900000000 ] - [ -0.0011256300000000, -0.0001442200000000, -0.0005782200000000 ] - [ -0.0012735600000000, -0.0003324400000000, -0.0006752400000000 ] - [ -0.0000651000000000, -0.0131214100000000, -0.0003791100000000 ] - [ -0.0000376700000000, -0.0000468000000000, -0.0002836500000000 ] - [ -0.0002703300000000, 0.0006724100000000, -0.0002944200000000 ] - [ -0.0000144500000000, -0.0000037900000000, -0.0002834100000000 ] - [ -0.0000386100000000, 0.0001775300000000, -0.0002840200000000 ] - [ -0.0000383600000000, 0.0000461900000000, -0.0002835700000000 ] - [ 0.0001909700000000, 0.0006601800000000, -0.0002721100000000 ] - [ -0.0000628600000000, -0.0000037400000000, -0.0002834500000000 ] - [ 0.0001920000000000, -0.0001940800000000, -0.0010488300000000 ] - [ 0.0001185200000000, -0.0000398100000000, -0.0004304100000000 ] - [ 0.0000480800000000, -0.0001949400000000, 0.0001999300000000 ] - [ 0.0001225800000000, -0.0000402100000000, -0.0004233800000000 ] - [ 0.0001291700000000, 0.0001073600000000, -0.0003657700000000 ] - [ 0.0001244800000000, 0.0000411100000000, -0.0004213600000000 ] - [ 0.0001118900000000, 0.0001073500000000, -0.0004871600000000 ] - [ 0.0001164000000000, 0.0000409700000000, -0.0004322300000000 ] - [ 0.0030271400000000, 0.0014871600000000, 0.0023409600000000 ] - [ 0.0004623100000000, -0.0000884400000000, 0.0001532400000000 ] - [ -0.0021250000000000, 0.0014967900000000, -0.0021108400000000 ] - [ 0.0004724300000000, -0.0000874200000000, 0.0001081800000000 ] - [ 0.0004102600000000, 0.0001864700000000, 0.0000895900000000 ] - [ 0.0004828600000000, 0.0000872500000000, 0.0001077400000000 ] - [ 0.0005239800000000, 0.0001863500000000, 0.0001730600000000 ] - [ 0.0004520100000000, 0.0000872600000000, 0.0001546900000000 ] - [ 0.0000241200000000, -0.0016639300000000, -0.0005826200000000 ] - [ 0.0000126500000000, -0.0001058600000000, -0.0005660600000000 ] - [ -0.0002095600000000, 0.0002519300000000, -0.0005640300000000 ] - [ 0.0000525200000000, 0.0000255500000000, -0.0005475700000000 ] - [ 0.0000122300000000, 0.0001372300000000, -0.0005682100000000 ] - [ 0.0000126300000000, 0.0000550700000000, -0.0005670600000000 ] - [ 0.0002324900000000, 0.0002517000000000, -0.0005712400000000 ] - [ -0.0000270900000000, 0.0000254500000000, -0.0005871300000000 ] - [ 0.0002063500000000, -0.0003435600000000, 0.0002215300000000 ] - [ 0.0002065200000000, -0.0001114000000000, 0.0002211900000000 ] - [ 0.0001667400000000, 0.0001370500000000, 0.0001702000000000 ] - [ 0.0002106400000000, 0.0000051300000000, 0.0002139100000000 ] - [ 0.0002068700000000, 0.0001613100000000, 0.0002212400000000 ] - [ 0.0002069500000000, 0.0001027500000000, 0.0002210300000000 ] - [ 0.0002465100000000, 0.0001371800000000, 0.0002723000000000 ] - [ 0.0002035300000000, 0.0000056700000000, 0.0002278800000000 ] - [ -0.0009541100000000, 0.0001804200000000, -0.0001181100000000 ] - [ -0.0001177100000000, -0.0005206500000000, -0.0001462700000000 ] - [ 0.0005489200000000, 0.0001847200000000, -0.0003229300000000 ] - [ -0.0002950600000000, -0.0005291300000000, -0.0002966600000000 ] - [ -0.0001370700000000, 0.0001038500000000, -0.0002530800000000 ] - [ -0.0002682500000000, 0.0002292700000000, -0.0002106700000000 ] - [ -0.0002759800000000, 0.0001035400000000, -0.0001893900000000 ] - [ -0.0001460600000000, 0.0002290200000000, -0.0002315900000000 ] - [ -0.0000427500000000, -0.0000574200000000, 0.0005571500000000 ] - [ 0.0000192600000000, -0.0000384400000000, 0.0006938500000000 ] - [ 0.0000182200000000, -0.0000573100000000, 0.0005769800000000 ] - [ -0.0000449900000000, -0.0000382300000000, 0.0004420900000000 ] - [ 0.0000098700000000, 0.0000576900000000, 0.0005991800000000 ] - [ -0.0000404000000000, 0.0000466400000000, 0.0005390900000000 ] - [ -0.0000338700000000, 0.0000573500000000, 0.0005340300000000 ] - [ 0.0000156600000000, 0.0000464900000000, 0.0005959900000000 ] - [ -0.0004700700000000, -0.0001676700000000, -0.0001289700000000 ] - [ -0.0004657000000000, -0.0002193000000000, -0.0001278500000000 ] - [ -0.0004659500000000, 0.0000027700000000, -0.0001768800000000 ] - [ -0.0005857700000000, 0.0001547700000000, -0.0002277600000000 ] - [ -0.0004673500000000, 0.0000760100000000, -0.0001314300000000 ] - [ -0.0004667700000000, 0.0001391700000000, -0.0001314500000000 ] - [ -0.0004686100000000, 0.0000032800000000, -0.0000859200000000 ] - [ -0.0003488300000000, 0.0001553000000000, -0.0000354300000000 ] - [ -0.0001202700000000, -0.0007679800000000, 0.0004265100000000 ] - [ -0.0001201000000000, -0.0000605100000000, 0.0004263600000000 ] - [ 0.0001866400000000, 0.0004641900000000, 0.0006543800000000 ] - [ -0.0001506700000000, -0.0000014900000000, 0.0004196500000000 ] - [ -0.0001202600000000, 0.0001901800000000, 0.0004266900000000 ] - [ -0.0001207400000000, 0.0000647100000000, 0.0004264500000000 ] - [ -0.0004264300000000, 0.0004622600000000, 0.0001995800000000 ] - [ -0.0000911100000000, -0.0000011700000000, 0.0004329100000000 ] - [ -0.0000304900000000, -0.0000708600000000, 0.0002357000000000 ] - [ 0.0001555100000000, -0.0000336400000000, 0.0002992300000000 ] - [ 0.0001078900000000, -0.0000706400000000, 0.0003325200000000 ] - [ -0.0000774300000000, -0.0000342700000000, 0.0002683100000000 ] - [ 0.0000637400000000, 0.0000625800000000, 0.0002957100000000 ] - [ 0.0000018500000000, 0.0000537200000000, 0.0002551600000000 ] - [ 0.0000131300000000, 0.0000624400000000, 0.0002717800000000 ] - [ 0.0000758400000000, 0.0000538300000000, 0.0003117800000000 ]- atom: 33 displacement: [ -0.0000156303623370, 0.0000000000000000, 0.0099999877845812 ] forces: - [ -0.0004327500000000, -0.0031087400000000, 0.0054926900000000 ] - [ 0.0000401500000000, 0.0000827000000000, -0.0000379500000000 ] - [ -0.0004327500000000, 0.0031087400000000, 0.0054926900000000 ] - [ 0.0000401500000000, -0.0000827000000000, -0.0000379500000000 ] - [ 0.0002054500000000, -0.0001709000000000, 0.0000200100000000 ] - [ 0.0000598600000000, -0.0000129700000000, -0.0001174100000000 ] - [ 0.0002054500000000, 0.0001709000000000, 0.0000200100000000 ] - [ 0.0000598600000000, 0.0000129700000000, -0.0001174100000000 ] - [ -0.0000568600000000, 0.0000000000000000, -0.0005507300000000 ] - [ -0.0001486400000000, 0.0000000000000000, -0.0000488600000000 ] - [ -0.0000998600000000, -0.0001385900000000, -0.0001563500000000 ] - [ -0.0001615600000000, 0.0000022100000000, 0.0000573000000000 ] - [ -0.0000830600000000, 0.0000000000000000, 0.0000645600000000 ] - [ -0.0001498000000000, 0.0000000000000000, 0.0000828300000000 ] - [ -0.0000998600000000, 0.0001385900000000, -0.0001563500000000 ] - [ -0.0001615600000000, -0.0000022100000000, 0.0000573000000000 ] - [ -0.0003109300000000, 0.0000000000000000, 0.0039612000000000 ] - [ 0.0011547000000000, 0.0000000000000000, 0.0007828400000000 ] - [ 0.0013457900000000, 0.0006262400000000, 0.0015397700000000 ] - [ 0.0011157700000000, -0.0000161000000000, 0.0006559100000000 ] - [ 0.0012666000000000, 0.0000000000000000, 0.0007316600000000 ] - [ 0.0011381600000000, 0.0000000000000000, 0.0006067900000000 ] - [ 0.0013457900000000, -0.0006262400000000, 0.0015397700000000 ] - [ 0.0011157700000000, 0.0000161000000000, 0.0006559100000000 ] - [ -0.0011909300000000, -0.0001209100000000, -0.0008260000000000 ] - [ -0.0015962600000000, 0.0000599700000000, -0.0014241000000000 ] - [ -0.0011909300000000, 0.0001209100000000, -0.0008260000000000 ] - [ -0.0015962600000000, -0.0000599700000000, -0.0014241000000000 ] - [ -0.0012168100000000, 0.0000009200000000, -0.0006566600000000 ] - [ -0.0012048800000000, 0.0001936800000000, -0.0007063800000000 ] - [ -0.0012168100000000, -0.0000009200000000, -0.0006566600000000 ] - [ -0.0012048800000000, -0.0001936800000000, -0.0007063800000000 ] - [ 0.0032037000000000, 0.0000000000000000, -0.0241235400000000 ] - [ 0.0000265400000000, 0.0000000000000000, -0.0003188900000000 ] - [ -0.0001737000000000, 0.0000099400000000, -0.0005896200000000 ] - [ 0.0000225200000000, 0.0000000300000000, -0.0003108500000000 ] - [ -0.0000804700000000, 0.0000000000000000, -0.0003425900000000 ] - [ -0.0000042000000000, 0.0000000000000000, -0.0002884600000000 ] - [ -0.0001737000000000, -0.0000099400000000, -0.0005896200000000 ] - [ 0.0000225200000000, -0.0000000300000000, -0.0003108500000000 ] - [ 0.0000436900000000, -0.0000150500000000, 0.0000045200000000 ] - [ 0.0001403800000000, -0.0000162500000000, -0.0003846200000000 ] - [ 0.0000436900000000, 0.0000150500000000, 0.0000045200000000 ] - [ 0.0001403800000000, 0.0000162500000000, -0.0003846200000000 ] - [ 0.0000837500000000, 0.0000456100000000, -0.0003923600000000 ] - [ 0.0001415200000000, 0.0000031500000000, -0.0004082600000000 ] - [ 0.0000837500000000, -0.0000456100000000, -0.0003923600000000 ] - [ 0.0001415200000000, -0.0000031500000000, -0.0004082600000000 ] - [ 0.0029330500000000, 0.0023533300000000, 0.0017655200000000 ] - [ 0.0004897900000000, 0.0000113000000000, 0.0000992600000000 ] - [ 0.0029330500000000, -0.0023533300000000, 0.0017655200000000 ] - [ 0.0004897900000000, -0.0000113000000000, 0.0000992600000000 ] - [ 0.0004547500000000, -0.0000585800000000, 0.0001154900000000 ] - [ 0.0004776600000000, -0.0000002200000000, 0.0001281300000000 ] - [ 0.0004547500000000, 0.0000585800000000, 0.0001154900000000 ] - [ 0.0004776600000000, 0.0000002200000000, 0.0001281300000000 ] - [ -0.0056200400000000, 0.0000000000000000, 0.0031441200000000 ] - [ 0.0000146100000000, 0.0000000000000000, -0.0006382000000000 ] - [ -0.0002585900000000, 0.0002289300000000, -0.0008990900000000 ] - [ 0.0000319500000000, 0.0000082900000000, -0.0005961200000000 ] - [ -0.0000424600000000, 0.0000000000000000, -0.0006309400000000 ] - [ 0.0000244900000000, 0.0000000000000000, -0.0005688500000000 ] - [ -0.0002585900000000, -0.0002289300000000, -0.0008990900000000 ] - [ 0.0000319500000000, -0.0000082900000000, -0.0005961200000000 ] - [ 0.0000758300000000, 0.0000000000000000, 0.0003220300000000 ] - [ 0.0001955600000000, 0.0000000000000000, 0.0002771700000000 ] - [ 0.0001383300000000, -0.0001510900000000, 0.0003222300000000 ] - [ 0.0002287500000000, 0.0000007700000000, 0.0002313200000000 ] - [ 0.0001591600000000, 0.0000000000000000, 0.0002487900000000 ] - [ 0.0002330200000000, 0.0000000000000000, 0.0002236600000000 ] - [ 0.0001383300000000, 0.0001510900000000, 0.0003222300000000 ] - [ 0.0002287500000000, -0.0000007700000000, 0.0002313200000000 ] - [ -0.0000529500000000, -0.0000413300000000, -0.0002251400000000 ] - [ 0.0000111900000000, 0.0004985500000000, -0.0003634100000000 ] - [ -0.0000529500000000, 0.0000413300000000, -0.0002251400000000 ] - [ 0.0000111900000000, -0.0004985500000000, -0.0003634100000000 ] - [ -0.0001806900000000, 0.0000063800000000, -0.0002346900000000 ] - [ -0.0001761400000000, -0.0000645000000000, -0.0002721200000000 ] - [ -0.0001806900000000, -0.0000063800000000, -0.0002346900000000 ] - [ -0.0001761400000000, 0.0000645000000000, -0.0002721200000000 ] - [ 0.0000369300000000, -0.0000505200000000, 0.0007697100000000 ] - [ 0.0000523600000000, 0.0000077800000000, 0.0007905400000000 ] - [ 0.0000369300000000, 0.0000505200000000, 0.0007697100000000 ] - [ 0.0000523600000000, -0.0000077800000000, 0.0007905400000000 ] - [ 0.0000137400000000, 0.0000275100000000, 0.0006316800000000 ] - [ 0.0000219900000000, -0.0000111400000000, 0.0006123500000000 ] - [ 0.0000137400000000, -0.0000275100000000, 0.0006316800000000 ] - [ 0.0000219900000000, 0.0000111400000000, 0.0006123500000000 ] - [ -0.0013602800000000, 0.0000000000000000, 0.0005170800000000 ] - [ -0.0004717900000000, 0.0000000000000000, -0.0000308800000000 ] - [ -0.0004617700000000, -0.0000022500000000, -0.0001329900000000 ] - [ -0.0003578000000000, -0.0002424800000000, -0.0000777400000000 ] - [ -0.0004621400000000, 0.0000000000000000, -0.0001314200000000 ] - [ -0.0004727400000000, 0.0000000000000000, -0.0001457500000000 ] - [ -0.0004617700000000, 0.0000022500000000, -0.0001329900000000 ] - [ -0.0003578000000000, 0.0002424800000000, -0.0000777400000000 ] - [ 0.0004961500000000, 0.0000000000000000, 0.0020027200000000 ] - [ -0.0002794200000000, 0.0000000000000000, 0.0004281800000000 ] - [ 0.0001903700000000, 0.0004853900000000, 0.0005727800000000 ] - [ -0.0001022500000000, 0.0000038800000000, 0.0004262100000000 ] - [ -0.0001296100000000, 0.0000000000000000, 0.0004234900000000 ] - [ -0.0001026300000000, 0.0000000000000000, 0.0004362500000000 ] - [ 0.0001903700000000, -0.0004853900000000, 0.0005727800000000 ] - [ -0.0001022500000000, -0.0000038800000000, 0.0004262100000000 ] - [ 0.0000170700000000, -0.0000476400000000, 0.0003341000000000 ] - [ 0.0001638900000000, 0.0000154600000000, 0.0003667800000000 ] - [ 0.0000170700000000, 0.0000476400000000, 0.0003341000000000 ] - [ 0.0001638900000000, -0.0000154600000000, 0.0003667800000000 ] - [ 0.0000177100000000, 0.0000116200000000, 0.0003206600000000 ] - [ 0.0000817600000000, -0.0000278800000000, 0.0003377800000000 ] - [ 0.0000177100000000, -0.0000116200000000, 0.0003206600000000 ] - [ 0.0000817600000000, 0.0000278800000000, 0.0003377800000000 ]- atom: 33 displacement: [ 0.0000156303623370, 0.0000000000000000, -0.0099999877845812 ] forces: - [ 0.0006471700000000, 0.0029476400000000, -0.0055741600000000 ] - [ 0.0001744200000000, -0.0000831800000000, -0.0001970000000000 ] - [ 0.0006471700000000, -0.0029476400000000, -0.0055741600000000 ] - [ 0.0001744200000000, 0.0000831800000000, -0.0001970000000000 ] - [ 0.0000120300000000, 0.0001701100000000, -0.0002553800000000 ] - [ 0.0001567500000000, 0.0000125800000000, -0.0001217400000000 ] - [ 0.0000120300000000, -0.0001701100000000, -0.0002553800000000 ] - [ 0.0001567500000000, -0.0000125800000000, -0.0001217400000000 ] - [ -0.0001554300000000, 0.0000000000000000, 0.0007886600000000 ] - [ -0.0000671500000000, 0.0000000000000000, 0.0002894000000000 ] - [ -0.0001154400000000, 0.0001379900000000, 0.0003942600000000 ] - [ -0.0000540500000000, -0.0000024400000000, 0.0001821200000000 ] - [ -0.0001344300000000, 0.0000000000000000, 0.0001728500000000 ] - [ -0.0000664000000000, 0.0000000000000000, 0.0001540800000000 ] - [ -0.0001154400000000, -0.0001379900000000, 0.0003942600000000 ] - [ -0.0000540500000000, 0.0000024400000000, 0.0001821200000000 ] - [ 0.0027491200000000, 0.0000000000000000, -0.0027957900000000 ] - [ 0.0012371700000000, 0.0000000000000000, 0.0003901300000000 ] - [ 0.0010457500000000, -0.0006328300000000, -0.0003560200000000 ] - [ 0.0012735500000000, 0.0000118400000000, 0.0005247300000000 ] - [ 0.0011419800000000, 0.0000000000000000, 0.0004623400000000 ] - [ 0.0012605200000000, 0.0000000000000000, 0.0005760000000000 ] - [ 0.0010457500000000, 0.0006328300000000, -0.0003560200000000 ] - [ 0.0012735500000000, -0.0000118400000000, 0.0005247300000000 ] - [ -0.0012014300000000, 0.0001288200000000, -0.0003635000000000 ] - [ -0.0007880400000000, -0.0000549100000000, 0.0002427000000000 ] - [ -0.0012014300000000, -0.0001288200000000, -0.0003635000000000 ] - [ -0.0007880400000000, 0.0000549100000000, 0.0002427000000000 ] - [ -0.0011858800000000, -0.0000126600000000, -0.0005269000000000 ] - [ -0.0011893500000000, -0.0001802800000000, -0.0004710800000000 ] - [ -0.0011858800000000, 0.0000126600000000, -0.0005269000000000 ] - [ -0.0011893500000000, 0.0001802800000000, -0.0004710800000000 ] - [ -0.0032377500000000, 0.0000000000000000, 0.0232230800000000 ] - [ -0.0000987900000000, 0.0000000000000000, -0.0002526200000000 ] - [ 0.0001010000000000, -0.0000117700000000, 0.0000169000000000 ] - [ -0.0000946700000000, 0.0000001300000000, -0.0002609300000000 ] - [ 0.0000076400000000, 0.0000000000000000, -0.0002303000000000 ] - [ -0.0000670800000000, 0.0000000000000000, -0.0002848300000000 ] - [ 0.0001010000000000, 0.0000117700000000, 0.0000169000000000 ] - [ -0.0000946700000000, -0.0000001300000000, -0.0002609300000000 ] - [ 0.0001876400000000, 0.0000153900000000, -0.0008584800000000 ] - [ 0.0000916200000000, 0.0000159700000000, -0.0004678700000000 ] - [ 0.0001876400000000, -0.0000153900000000, -0.0008584800000000 ] - [ 0.0000916200000000, -0.0000159700000000, -0.0004678700000000 ] - [ 0.0001470200000000, -0.0000455500000000, -0.0004594100000000 ] - [ 0.0000896600000000, -0.0000030000000000, -0.0004440400000000 ] - [ 0.0001470200000000, 0.0000455500000000, -0.0004594100000000 ] - [ 0.0000896600000000, 0.0000030000000000, -0.0004440400000000 ] - [ -0.0020253400000000, -0.0023843000000000, -0.0015147700000000 ] - [ 0.0004479900000000, -0.0000120400000000, 0.0001596300000000 ] - [ -0.0020253400000000, 0.0023843000000000, -0.0015147700000000 ] - [ 0.0004479900000000, 0.0000120400000000, 0.0001596300000000 ] - [ 0.0004826800000000, 0.0000587800000000, 0.0001433700000000 ] - [ 0.0004603700000000, 0.0000006500000000, 0.0001312200000000 ] - [ 0.0004826800000000, -0.0000587800000000, 0.0001433700000000 ] - [ 0.0004603700000000, -0.0000006500000000, 0.0001312200000000 ] - [ 0.0055604200000000, 0.0000000000000000, -0.0042211400000000 ] - [ 0.0000064700000000, 0.0000000000000000, -0.0004929200000000 ] - [ 0.0002785500000000, -0.0002301100000000, -0.0002331600000000 ] - [ -0.0000100700000000, -0.0000081400000000, -0.0005362600000000 ] - [ 0.0000627100000000, 0.0000000000000000, -0.0005023700000000 ] - [ -0.0000034100000000, 0.0000000000000000, -0.0005636200000000 ] - [ 0.0002785500000000, 0.0002301100000000, -0.0002331600000000 ] - [ -0.0000100700000000, 0.0000081400000000, -0.0005362600000000 ] - [ 0.0003392700000000, 0.0000000000000000, 0.0001227100000000 ] - [ 0.0002193600000000, 0.0000000000000000, 0.0001675300000000 ] - [ 0.0002765900000000, 0.0001510500000000, 0.0001224600000000 ] - [ 0.0001863900000000, -0.0000005900000000, 0.0002132300000000 ] - [ 0.0002558600000000, 0.0000000000000000, 0.0001954500000000 ] - [ 0.0001821600000000, 0.0000000000000000, 0.0002204900000000 ] - [ 0.0002765900000000, -0.0001510500000000, 0.0001224600000000 ] - [ 0.0001863900000000, 0.0000005900000000, 0.0002132300000000 ] - [ -0.0003618400000000, 0.0000412900000000, -0.0002212300000000 ] - [ -0.0004234300000000, -0.0004908000000000, -0.0000825100000000 ] - [ -0.0003618400000000, -0.0000412900000000, -0.0002212300000000 ] - [ -0.0004234300000000, 0.0004908000000000, -0.0000825100000000 ] - [ -0.0002339400000000, -0.0000063000000000, -0.0002103500000000 ] - [ -0.0002391600000000, 0.0000649200000000, -0.0001727300000000 ] - [ -0.0002339400000000, 0.0000063000000000, -0.0002103500000000 ] - [ -0.0002391600000000, -0.0000649200000000, -0.0001727300000000 ] - [ -0.0000578500000000, 0.0000504200000000, 0.0003616100000000 ] - [ -0.0000740200000000, -0.0000083000000000, 0.0003425300000000 ] - [ -0.0000578500000000, -0.0000504200000000, 0.0003616100000000 ] - [ -0.0000740200000000, 0.0000083000000000, 0.0003425300000000 ] - [ -0.0000335400000000, -0.0000273800000000, 0.0004994300000000 ] - [ -0.0000421200000000, 0.0000111300000000, 0.0005197000000000 ] - [ -0.0000335400000000, 0.0000273800000000, 0.0004994300000000 ] - [ -0.0000421200000000, -0.0000111300000000, 0.0005197000000000 ] - [ 0.0004413800000000, 0.0000000000000000, -0.0007880900000000 ] - [ -0.0004644100000000, 0.0000000000000000, -0.0002205600000000 ] - [ -0.0004761500000000, 0.0000018800000000, -0.0001272400000000 ] - [ -0.0005807000000000, 0.0002433200000000, -0.0001825700000000 ] - [ -0.0004750400000000, 0.0000000000000000, -0.0001288700000000 ] - [ -0.0004648200000000, 0.0000000000000000, -0.0001129800000000 ] - [ -0.0004761500000000, -0.0000018800000000, -0.0001272400000000 ] - [ -0.0005807000000000, -0.0002433200000000, -0.0001825700000000 ] - [ -0.0007177300000000, 0.0000000000000000, -0.0011297700000000 ] - [ 0.0000478600000000, 0.0000000000000000, 0.0004228300000000 ] - [ -0.0004190900000000, -0.0004840600000000, 0.0002788700000000 ] - [ -0.0001290900000000, -0.0000038900000000, 0.0004245100000000 ] - [ -0.0001019900000000, 0.0000000000000000, 0.0004277800000000 ] - [ -0.0001284400000000, 0.0000000000000000, 0.0004147800000000 ] - [ -0.0004190900000000, 0.0004840600000000, 0.0002788700000000 ] - [ -0.0001290900000000, 0.0000038900000000, 0.0004245100000000 ] - [ 0.0000557500000000, 0.0000482700000000, 0.0002380600000000 ] - [ -0.0000904900000000, -0.0000147700000000, 0.0002054600000000 ] - [ 0.0000557500000000, -0.0000482700000000, 0.0002380600000000 ] - [ -0.0000904900000000, 0.0000147700000000, 0.0002054600000000 ] - [ 0.0000543400000000, -0.0000118600000000, 0.0002510800000000 ] - [ -0.0000081000000000, 0.0000282200000000, 0.0002333300000000 ] - [ 0.0000543400000000, 0.0000118600000000, 0.0002510800000000 ] - [ -0.0000081000000000, -0.0000282200000000, 0.0002333300000000 ]- atom: 41 displacement: [ 0.0099999025299815, 0.0000000000000000, 0.0000441519067385 ] forces: - [ 0.0033002700000000, 0.0000000000000000, -0.0052212600000000 ] - [ -0.0000997800000000, 0.0000000000000000, -0.0001851100000000 ] - [ 0.0006120700000000, -0.0000295600000000, -0.0000080900000000 ] - [ -0.0000371100000000, 0.0000324400000000, -0.0001694700000000 ] - [ 0.0002134600000000, 0.0000000000000000, -0.0000983100000000 ] - [ 0.0000325800000000, 0.0000000000000000, -0.0001635800000000 ] - [ 0.0006120700000000, 0.0000295600000000, -0.0000080900000000 ] - [ -0.0000371100000000, -0.0000324400000000, -0.0001694700000000 ] - [ 0.0082275800000000, 0.0080003400000000, 0.0047514200000000 ] - [ -0.0004417100000000, 0.0002463300000000, 0.0000712400000000 ] - [ 0.0000931000000000, -0.0001381300000000, 0.0002393300000000 ] - [ -0.0002198400000000, 0.0000509000000000, 0.0001281400000000 ] - [ 0.0000931000000000, 0.0001381300000000, 0.0002393300000000 ] - [ -0.0002198400000000, -0.0000509000000000, 0.0001281400000000 ] - [ 0.0082275800000000, -0.0080003400000000, 0.0047514200000000 ] - [ -0.0004417100000000, -0.0002463300000000, 0.0000712400000000 ] - [ 0.0012759900000000, 0.0000328400000000, 0.0001638000000000 ] - [ 0.0010165000000000, -0.0000108200000000, 0.0005132400000000 ] - [ 0.0013123900000000, 0.0001396900000000, 0.0006058000000000 ] - [ 0.0010876200000000, -0.0000502700000000, 0.0005138300000000 ] - [ 0.0013123900000000, -0.0001396900000000, 0.0006058000000000 ] - [ 0.0010876200000000, 0.0000502700000000, 0.0005138300000000 ] - [ 0.0012759900000000, -0.0000328400000000, 0.0001638000000000 ] - [ 0.0010165000000000, 0.0000108200000000, 0.0005132400000000 ] - [ -0.0016781300000000, 0.0000000000000000, -0.0014087200000000 ] - [ -0.0012770400000000, 0.0000000000000000, 0.0000085700000000 ] - [ -0.0014067700000000, -0.0001321500000000, -0.0008496900000000 ] - [ -0.0013924800000000, 0.0003753500000000, -0.0005551700000000 ] - [ -0.0011810600000000, 0.0000000000000000, -0.0005782200000000 ] - [ -0.0012174900000000, 0.0000000000000000, -0.0006184200000000 ] - [ -0.0014067700000000, 0.0001321500000000, -0.0008496900000000 ] - [ -0.0013924800000000, -0.0003753500000000, -0.0005551700000000 ] - [ -0.0002735300000000, 0.0000688900000000, -0.0003752500000000 ] - [ 0.0000966100000000, -0.0000008400000000, -0.0002809100000000 ] - [ -0.0001040000000000, -0.0000089400000000, -0.0003359100000000 ] - [ 0.0000414900000000, -0.0000036500000000, -0.0002781200000000 ] - [ -0.0001040000000000, 0.0000089400000000, -0.0003359100000000 ] - [ 0.0000414900000000, 0.0000036500000000, -0.0002781200000000 ] - [ -0.0002735300000000, -0.0000688900000000, -0.0003752500000000 ] - [ 0.0000966100000000, 0.0000008400000000, -0.0002809100000000 ] - [ -0.0243419900000000, 0.0000000000000000, -0.0037882400000000 ] - [ 0.0002498000000000, 0.0000000000000000, -0.0003798600000000 ] - [ -0.0002625100000000, -0.0000073200000000, -0.0006016200000000 ] - [ 0.0001777900000000, -0.0000485200000000, -0.0003894300000000 ] - [ 0.0000242900000000, 0.0000000000000000, -0.0004484500000000 ] - [ 0.0001306600000000, 0.0000000000000000, -0.0004110600000000 ] - [ -0.0002625100000000, 0.0000073200000000, -0.0006016200000000 ] - [ 0.0001777900000000, 0.0000485200000000, -0.0003894300000000 ] - [ 0.0004161500000000, 0.0000000000000000, 0.0000703300000000 ] - [ 0.0005402200000000, 0.0000000000000000, 0.0002117400000000 ] - [ 0.0004690500000000, -0.0000902300000000, 0.0001085100000000 ] - [ 0.0005099700000000, 0.0000220800000000, 0.0001768600000000 ] - [ 0.0004658700000000, 0.0000000000000000, 0.0001338900000000 ] - [ 0.0004927300000000, 0.0000000000000000, 0.0001507200000000 ] - [ 0.0004690500000000, 0.0000902300000000, 0.0001085100000000 ] - [ 0.0005099700000000, -0.0000220800000000, 0.0001768600000000 ] - [ 0.0000442900000000, -0.0005289300000000, 0.0005028200000000 ] - [ 0.0000565400000000, -0.0000019700000000, -0.0005515000000000 ] - [ -0.0000674900000000, -0.0000159800000000, -0.0005905600000000 ] - [ 0.0000332000000000, 0.0000007200000000, -0.0005377600000000 ] - [ -0.0000674900000000, 0.0000159800000000, -0.0005905600000000 ] - [ 0.0000332000000000, -0.0000007200000000, -0.0005377600000000 ] - [ 0.0000442900000000, 0.0005289300000000, 0.0005028200000000 ] - [ 0.0000565400000000, 0.0000019700000000, -0.0005515000000000 ] - [ 0.0005386000000000, -0.0003733100000000, -0.0001007000000000 ] - [ 0.0003376100000000, 0.0001077500000000, 0.0002288500000000 ] - [ 0.0001428600000000, -0.0000674000000000, 0.0002534400000000 ] - [ 0.0002793400000000, 0.0000758700000000, 0.0002276800000000 ] - [ 0.0001428600000000, 0.0000674000000000, 0.0002534400000000 ] - [ 0.0002793400000000, -0.0000758700000000, 0.0002276800000000 ] - [ 0.0005386000000000, 0.0003733100000000, -0.0001007000000000 ] - [ 0.0003376100000000, -0.0001077500000000, 0.0002288500000000 ] - [ -0.0001956600000000, 0.0000000000000000, -0.0002148700000000 ] - [ -0.0001437400000000, 0.0000000000000000, -0.0002156200000000 ] - [ -0.0001683400000000, 0.0000375000000000, -0.0002319900000000 ] - [ -0.0001506400000000, -0.0001493400000000, -0.0001989100000000 ] - [ -0.0002184400000000, 0.0000000000000000, -0.0002068900000000 ] - [ -0.0001923500000000, 0.0000000000000000, -0.0002399900000000 ] - [ -0.0001683400000000, -0.0000375000000000, -0.0002319900000000 ] - [ -0.0001506400000000, 0.0001493400000000, -0.0001989100000000 ] - [ 0.0005478700000000, 0.0000000000000000, 0.0012797200000000 ] - [ 0.0020767200000000, 0.0000000000000000, -0.0002597400000000 ] - [ 0.0002882600000000, 0.0003115300000000, 0.0006822100000000 ] - [ 0.0000483900000000, -0.0000618000000000, 0.0005875100000000 ] - [ -0.0000192300000000, 0.0000000000000000, 0.0005630200000000 ] - [ 0.0000212900000000, 0.0000000000000000, 0.0005690500000000 ] - [ 0.0002882600000000, -0.0003115300000000, 0.0006822100000000 ] - [ 0.0000483900000000, 0.0000618000000000, 0.0005875100000000 ] - [ -0.0004357400000000, 0.0000678800000000, -0.0000546600000000 ] - [ -0.0004128900000000, -0.0000691000000000, -0.0001464600000000 ] - [ -0.0004437500000000, 0.0000567300000000, -0.0000880000000000 ] - [ -0.0004806700000000, -0.0000656600000000, -0.0001428200000000 ] - [ -0.0004437500000000, -0.0000567300000000, -0.0000880000000000 ] - [ -0.0004806700000000, 0.0000656600000000, -0.0001428200000000 ] - [ -0.0004357400000000, -0.0000678800000000, -0.0000546600000000 ] - [ -0.0004128900000000, 0.0000691000000000, -0.0001464600000000 ] - [ 0.0003392100000000, 0.0009325000000000, -0.0005889700000000 ] - [ 0.0000093400000000, -0.0000205400000000, 0.0004724300000000 ] - [ -0.0001501900000000, 0.0000173400000000, 0.0003791800000000 ] - [ -0.0000526500000000, -0.0000142200000000, 0.0004289700000000 ] - [ -0.0001501900000000, -0.0000173400000000, 0.0003791800000000 ] - [ -0.0000526500000000, 0.0000142200000000, 0.0004289700000000 ] - [ 0.0003392100000000, -0.0009325000000000, -0.0005889700000000 ] - [ 0.0000093400000000, 0.0000205400000000, 0.0004724300000000 ] - [ 0.0002608800000000, 0.0000000000000000, 0.0009192600000000 ] - [ 0.0003069200000000, 0.0000000000000000, 0.0001424600000000 ] - [ 0.0000343700000000, 0.0003076800000000, 0.0006118000000000 ] - [ 0.0001376800000000, -0.0000295700000000, 0.0003189100000000 ] - [ -0.0000103400000000, 0.0000000000000000, 0.0002915000000000 ] - [ 0.0000763100000000, 0.0000000000000000, 0.0003181500000000 ] - [ 0.0000343700000000, -0.0003076800000000, 0.0006118000000000 ] - [ 0.0001376800000000, 0.0000295700000000, 0.0003189100000000 ]- atom: 41 displacement: [ -0.0099999025299815, 0.0000000000000000, -0.0000441519067385 ] forces: - [ -0.0031099800000000, 0.0000000000000000, 0.0049192000000000 ] - [ 0.0003242000000000, 0.0000000000000000, -0.0000837200000000 ] - [ -0.0003917600000000, 0.0000304900000000, -0.0002646000000000 ] - [ 0.0002620800000000, -0.0000336800000000, -0.0001006000000000 ] - [ 0.0000112700000000, 0.0000000000000000, -0.0001725900000000 ] - [ 0.0001902000000000, 0.0000000000000000, -0.0001069300000000 ] - [ -0.0003917600000000, -0.0000304900000000, -0.0002646000000000 ] - [ 0.0002620800000000, 0.0000336800000000, -0.0001006000000000 ] - [ -0.0083515100000000, -0.0078015300000000, -0.0043748900000000 ] - [ 0.0002234700000000, -0.0002508900000000, 0.0002035400000000 ] - [ -0.0003134500000000, 0.0001353300000000, 0.0000329000000000 ] - [ -0.0000026000000000, -0.0000517100000000, 0.0001441200000000 ] - [ -0.0003134500000000, -0.0001353300000000, 0.0000329000000000 ] - [ -0.0000026000000000, 0.0000517100000000, 0.0001441200000000 ] - [ -0.0083515100000000, 0.0078015300000000, -0.0043748900000000 ] - [ 0.0002234700000000, 0.0002508900000000, 0.0002035400000000 ] - [ 0.0011094400000000, -0.0000318000000000, 0.0010006000000000 ] - [ 0.0013826800000000, 0.0000249300000000, 0.0006430700000000 ] - [ 0.0010810500000000, -0.0001454700000000, 0.0005677100000000 ] - [ 0.0013053300000000, 0.0000497200000000, 0.0006479200000000 ] - [ 0.0010810500000000, 0.0001454700000000, 0.0005677100000000 ] - [ 0.0013053300000000, -0.0000497200000000, 0.0006479200000000 ] - [ 0.0011094400000000, 0.0000318000000000, 0.0010006000000000 ] - [ 0.0013826800000000, -0.0000249300000000, 0.0006430700000000 ] - [ -0.0007134700000000, 0.0000000000000000, 0.0002357000000000 ] - [ -0.0011129500000000, 0.0000000000000000, -0.0011815700000000 ] - [ -0.0009901200000000, 0.0001293400000000, -0.0003172400000000 ] - [ -0.0010017500000000, -0.0003755400000000, -0.0006023800000000 ] - [ -0.0012394500000000, 0.0000000000000000, -0.0005834500000000 ] - [ -0.0011772000000000, 0.0000000000000000, -0.0005315300000000 ] - [ -0.0009901200000000, -0.0001293400000000, -0.0003172400000000 ] - [ -0.0010017500000000, 0.0003755400000000, -0.0006023800000000 ] - [ 0.0002146900000000, -0.0000703400000000, -0.0002097600000000 ] - [ -0.0001564500000000, 0.0000021100000000, -0.0003065200000000 ] - [ 0.0000429200000000, 0.0000092500000000, -0.0002490800000000 ] - [ -0.0001036600000000, 0.0000041300000000, -0.0003066500000000 ] - [ 0.0000429200000000, -0.0000092500000000, -0.0002490800000000 ] - [ -0.0001036600000000, -0.0000041300000000, -0.0003066500000000 ] - [ 0.0002146900000000, 0.0000703400000000, -0.0002097600000000 ] - [ -0.0001564500000000, -0.0000021100000000, -0.0003065200000000 ] - [ 0.0244319800000000, 0.0000000000000000, 0.0027603800000000 ] - [ -0.0000548300000000, 0.0000000000000000, -0.0004653600000000 ] - [ 0.0004581500000000, 0.0000054800000000, -0.0002435000000000 ] - [ 0.0000172000000000, 0.0000488300000000, -0.0004564900000000 ] - [ 0.0001720400000000, 0.0000000000000000, -0.0003978100000000 ] - [ 0.0000640800000000, 0.0000000000000000, -0.0004340800000000 ] - [ 0.0004581500000000, -0.0000054800000000, -0.0002435000000000 ] - [ 0.0000172000000000, -0.0000488300000000, -0.0004564900000000 ] - [ 0.0005319000000000, 0.0000000000000000, 0.0001879900000000 ] - [ 0.0004067200000000, 0.0000000000000000, 0.0000457900000000 ] - [ 0.0004758000000000, 0.0000900000000000, 0.0001505700000000 ] - [ 0.0004366200000000, -0.0000216300000000, 0.0000815200000000 ] - [ 0.0004802300000000, 0.0000000000000000, 0.0001250400000000 ] - [ 0.0004531700000000, 0.0000000000000000, 0.0001080900000000 ] - [ 0.0004758000000000, -0.0000900000000000, 0.0001505700000000 ] - [ 0.0004366200000000, 0.0000216300000000, 0.0000815200000000 ] - [ -0.0000294500000000, 0.0005328500000000, -0.0016322300000000 ] - [ -0.0000437700000000, 0.0000027100000000, -0.0005718300000000 ] - [ 0.0000802800000000, 0.0000159600000000, -0.0005320300000000 ] - [ -0.0000206400000000, -0.0000003100000000, -0.0005861700000000 ] - [ 0.0000802800000000, -0.0000159600000000, -0.0005320300000000 ] - [ -0.0000206400000000, 0.0000003100000000, -0.0005861700000000 ] - [ -0.0000294500000000, -0.0005328500000000, -0.0016322300000000 ] - [ -0.0000437700000000, -0.0000027100000000, -0.0005718300000000 ] - [ -0.0001210500000000, 0.0003762800000000, 0.0005476600000000 ] - [ 0.0000817600000000, -0.0001081100000000, 0.0002157900000000 ] - [ 0.0002748700000000, 0.0000670300000000, 0.0001923000000000 ] - [ 0.0001398200000000, -0.0000761600000000, 0.0002176600000000 ] - [ 0.0002748700000000, -0.0000670300000000, 0.0001923000000000 ] - [ 0.0001398200000000, 0.0000761600000000, 0.0002176600000000 ] - [ -0.0001210500000000, -0.0003762800000000, 0.0005476600000000 ] - [ 0.0000817600000000, 0.0001081100000000, 0.0002157900000000 ] - [ -0.0002280700000000, 0.0000000000000000, -0.0002288100000000 ] - [ -0.0002759500000000, 0.0000000000000000, -0.0002300000000000 ] - [ -0.0002522700000000, -0.0000371000000000, -0.0002130200000000 ] - [ -0.0002697800000000, 0.0001503400000000, -0.0002462500000000 ] - [ -0.0002007900000000, 0.0000000000000000, -0.0002385000000000 ] - [ -0.0002253400000000, 0.0000000000000000, -0.0002065200000000 ] - [ -0.0002522700000000, 0.0000371000000000, -0.0002130200000000 ] - [ -0.0002697800000000, -0.0001503400000000, -0.0002462500000000 ] - [ -0.0005536800000000, 0.0000000000000000, -0.0001520900000000 ] - [ -0.0021568000000000, 0.0000000000000000, 0.0014085300000000 ] - [ -0.0003026300000000, -0.0003135400000000, 0.0004386000000000 ] - [ -0.0000604000000000, 0.0000620600000000, 0.0005385100000000 ] - [ 0.0000075600000000, 0.0000000000000000, 0.0005580600000000 ] - [ -0.0000339400000000, 0.0000000000000000, 0.0005560000000000 ] - [ -0.0003026300000000, 0.0003135400000000, 0.0004386000000000 ] - [ -0.0000604000000000, -0.0000620600000000, 0.0005385100000000 ] - [ -0.0005119700000000, -0.0000681400000000, -0.0002057300000000 ] - [ -0.0005328000000000, 0.0000703100000000, -0.0001136800000000 ] - [ -0.0005006600000000, -0.0000572000000000, -0.0001709200000000 ] - [ -0.0004644800000000, 0.0000657100000000, -0.0001180300000000 ] - [ -0.0005006600000000, 0.0000572000000000, -0.0001709200000000 ] - [ -0.0004644800000000, -0.0000657100000000, -0.0001180300000000 ] - [ -0.0005119700000000, 0.0000681400000000, -0.0002057300000000 ] - [ -0.0005328000000000, -0.0000703100000000, -0.0001136800000000 ] - [ -0.0005253700000000, -0.0009233500000000, 0.0014271000000000 ] - [ -0.0002059300000000, 0.0000207300000000, 0.0003709900000000 ] - [ -0.0000451400000000, -0.0000170000000000, 0.0004645700000000 ] - [ -0.0001440300000000, 0.0000147600000000, 0.0004136600000000 ] - [ -0.0000451400000000, 0.0000170000000000, 0.0004645700000000 ] - [ -0.0001440300000000, -0.0000147600000000, 0.0004136600000000 ] - [ -0.0005253700000000, 0.0009233500000000, 0.0014271000000000 ] - [ -0.0002059300000000, -0.0000207300000000, 0.0003709900000000 ] - [ -0.0002024200000000, 0.0000000000000000, -0.0003351500000000 ] - [ -0.0002431100000000, 0.0000000000000000, 0.0004433400000000 ] - [ 0.0000274600000000, -0.0003075400000000, -0.0000249000000000 ] - [ -0.0000742200000000, 0.0000298400000000, 0.0002671900000000 ] - [ 0.0000720500000000, 0.0000000000000000, 0.0002929100000000 ] - [ -0.0000128300000000, 0.0000000000000000, 0.0002681500000000 ] - [ 0.0000274600000000, 0.0003075400000000, -0.0000249000000000 ] - [ -0.0000742200000000, -0.0000298400000000, 0.0002671900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001030700000000, 0.0022848600000000, -0.0000995500000000 ] - [ 0.0001097900000000, 0.0002360600000000, -0.0001148500000000 ] - [ 0.0002091100000000, -0.0004321100000000, 0.0004648000000000 ] - [ 0.0000981600000000, -0.0000341300000000, -0.0000926000000000 ] - [ 0.0001101000000000, -0.0004092900000000, -0.0001142300000000 ] - [ 0.0001095200000000, -0.0001711300000000, -0.0001160100000000 ] - [ 0.0000099300000000, -0.0004370900000000, -0.0006911800000000 ] - [ 0.0001211300000000, -0.0000344100000000, -0.0001393200000000 ] - [ 0.0070453400000000, 0.0086084700000000, 0.0043110400000000 ] - [ -0.0000909400000000, 0.0001808700000000, 0.0001118100000000 ] - [ -0.0002030300000000, -0.0008130700000000, 0.0000102300000000 ] - [ -0.0000990900000000, -0.0001763600000000, 0.0001234400000000 ] - [ -0.0000167300000000, -0.0008095200000000, 0.0002199900000000 ] - [ -0.0001202800000000, -0.0001745400000000, 0.0001066900000000 ] - [ -0.0070286300000000, 0.0084075900000000, -0.0039272200000000 ] - [ -0.0001281100000000, 0.0001801300000000, 0.0001224800000000 ] - [ 0.0013342100000000, 0.0003123700000000, 0.0009453100000000 ] - [ 0.0011618500000000, 0.0002273100000000, 0.0006714700000000 ] - [ 0.0012678100000000, -0.0002771300000000, 0.0006773200000000 ] - [ 0.0011248400000000, -0.0002219100000000, 0.0005916500000000 ] - [ 0.0011294900000000, -0.0002695100000000, 0.0005254700000000 ] - [ 0.0012651600000000, -0.0002238700000000, 0.0005995700000000 ] - [ 0.0010491600000000, 0.0003129900000000, 0.0002365600000000 ] - [ 0.0012350800000000, 0.0002261300000000, 0.0005008100000000 ] - [ -0.0011905000000000, 0.0004275900000000, -0.0005973200000000 ] - [ -0.0011889500000000, 0.0009821400000000, -0.0005954100000000 ] - [ -0.0017681500000000, 0.0000257200000000, -0.0012319000000000 ] - [ -0.0009180700000000, -0.0003013700000000, -0.0007129700000000 ] - [ -0.0012081800000000, -0.0004375000000000, -0.0005956200000000 ] - [ -0.0011968700000000, -0.0003745900000000, -0.0005889300000000 ] - [ -0.0006263700000000, 0.0000320600000000, 0.0000359300000000 ] - [ -0.0014739200000000, -0.0003050800000000, -0.0004705600000000 ] - [ -0.0000287500000000, -0.0001959700000000, -0.0003073700000000 ] - [ -0.0000133700000000, -0.0000402400000000, -0.0003092600000000 ] - [ -0.0000500200000000, 0.0001073600000000, -0.0003388900000000 ] - [ -0.0000189000000000, 0.0000411400000000, -0.0002956100000000 ] - [ -0.0000125300000000, 0.0001069600000000, -0.0002477500000000 ] - [ -0.0000437700000000, 0.0000409300000000, -0.0002898300000000 ] - [ -0.0000338300000000, -0.0001930600000000, -0.0002777100000000 ] - [ -0.0000480100000000, -0.0000405700000000, -0.0002767700000000 ] - [ -0.0001322500000000, -0.0230244200000000, -0.0005755000000000 ] - [ 0.0001008200000000, -0.0000878300000000, -0.0004232300000000 ] - [ 0.0001090500000000, 0.0008986800000000, -0.0005938000000000 ] - [ 0.0001496700000000, -0.0000028100000000, -0.0004267500000000 ] - [ 0.0000999900000000, 0.0003128200000000, -0.0004238400000000 ] - [ 0.0001002600000000, 0.0000871300000000, -0.0004237800000000 ] - [ 0.0000940100000000, 0.0008874600000000, -0.0002534300000000 ] - [ 0.0000523300000000, -0.0000028100000000, -0.0004207200000000 ] - [ 0.0004737600000000, -0.0002442000000000, 0.0001292200000000 ] - [ 0.0004738700000000, -0.0001155400000000, 0.0001285800000000 ] - [ 0.0004598000000000, 0.0000514500000000, 0.0001827000000000 ] - [ 0.0005179300000000, -0.0000026500000000, 0.0001978400000000 ] - [ 0.0004736100000000, 0.0001277400000000, 0.0001288300000000 ] - [ 0.0004739300000000, 0.0001219000000000, 0.0001289900000000 ] - [ 0.0004871700000000, 0.0000522900000000, 0.0000756900000000 ] - [ 0.0004303600000000, -0.0000028800000000, 0.0000606000000000 ] - [ -0.0003143400000000, 0.0003394500000000, -0.0017400400000000 ] - [ 0.0000458000000000, -0.0000486800000000, -0.0006066800000000 ] - [ -0.0000352600000000, 0.0001284100000000, -0.0006431300000000 ] - [ 0.0000144100000000, 0.0000445800000000, -0.0005623600000000 ] - [ 0.0000433600000000, 0.0001289200000000, -0.0004787500000000 ] - [ -0.0000057900000000, 0.0000446800000000, -0.0005601000000000 ] - [ 0.0003178600000000, 0.0003358000000000, 0.0006080400000000 ] - [ -0.0000361200000000, -0.0000490100000000, -0.0005147300000000 ] - [ -0.0005578800000000, 0.0002153800000000, 0.0008856700000000 ] - [ 0.0002383900000000, -0.0002028300000000, 0.0002132300000000 ] - [ 0.0001205700000000, 0.0001579500000000, 0.0002545400000000 ] - [ 0.0002536100000000, 0.0002245900000000, 0.0002622000000000 ] - [ 0.0002982000000000, 0.0001583400000000, 0.0001883400000000 ] - [ 0.0001672000000000, 0.0002243100000000, 0.0001804400000000 ] - [ 0.0009730000000000, 0.0002115500000000, -0.0004341900000000 ] - [ 0.0001820900000000, -0.0002017500000000, 0.0002287300000000 ] - [ -0.0002115200000000, -0.0001814000000000, -0.0002210100000000 ] - [ -0.0002093500000000, -0.0002725900000000, -0.0002217800000000 ] - [ -0.0000823300000000, 0.0000280400000000, -0.0002720300000000 ] - [ -0.0002562800000000, 0.0000800600000000, -0.0002424800000000 ] - [ -0.0002098700000000, 0.0001387800000000, -0.0002213000000000 ] - [ -0.0002101200000000, 0.0001758800000000, -0.0002215300000000 ] - [ -0.0003388100000000, 0.0000275100000000, -0.0001703600000000 ] - [ -0.0001638000000000, 0.0000808900000000, -0.0001996600000000 ] - [ -0.0000056000000000, -0.0007892100000000, 0.0005593000000000 ] - [ -0.0000020300000000, -0.0002151000000000, 0.0005614800000000 ] - [ 0.0006834800000000, 0.0007536600000000, 0.0008329400000000 ] - [ -0.0000634400000000, 0.0000163500000000, 0.0005474500000000 ] - [ -0.0000032900000000, 0.0002235000000000, 0.0005605400000000 ] - [ -0.0000040800000000, 0.0000763700000000, 0.0005615200000000 ] - [ -0.0006893800000000, 0.0007493400000000, 0.0002881900000000 ] - [ 0.0000552600000000, 0.0000165300000000, 0.0005765900000000 ] - [ -0.0004735700000000, -0.0001490700000000, -0.0001161000000000 ] - [ -0.0005669400000000, -0.0001162600000000, -0.0001040800000000 ] - [ -0.0004278900000000, 0.0001530300000000, -0.0000918100000000 ] - [ -0.0004909600000000, 0.0001214900000000, -0.0001130100000000 ] - [ -0.0005196100000000, 0.0001530200000000, -0.0001660100000000 ] - [ -0.0004562700000000, 0.0001216700000000, -0.0001453400000000 ] - [ -0.0004747200000000, -0.0001491300000000, -0.0001429900000000 ] - [ -0.0003801000000000, -0.0001158600000000, -0.0001537200000000 ] - [ 0.0008372200000000, 0.0005656900000000, -0.0008802500000000 ] - [ -0.0001220400000000, -0.0000586700000000, 0.0004093700000000 ] - [ -0.0000832000000000, 0.0002267600000000, 0.0003361900000000 ] - [ -0.0001158000000000, 0.0000596900000000, 0.0004101600000000 ] - [ -0.0001181300000000, 0.0002265400000000, 0.0005091500000000 ] - [ -0.0000860100000000, 0.0000595900000000, 0.0004352800000000 ] - [ -0.0010290300000000, 0.0005669600000000, 0.0017196400000000 ] - [ -0.0000798300000000, -0.0000582500000000, 0.0004365700000000 ] - [ 0.0000300900000000, -0.0007685500000000, 0.0002914800000000 ] - [ 0.0000322600000000, -0.0000607200000000, 0.0002922700000000 ] - [ 0.0002209600000000, 0.0004642500000000, 0.0007791600000000 ] - [ -0.0000339700000000, -0.0000020300000000, 0.0002962700000000 ] - [ 0.0000309900000000, 0.0001896700000000, 0.0002931000000000 ] - [ 0.0000318300000000, 0.0000645800000000, 0.0002931900000000 ] - [ -0.0001584000000000, 0.0004622500000000, -0.0001916500000000 ] - [ 0.0000980800000000, -0.0000014800000000, 0.0002889400000000 ]- atom: 41 displacement: [ -0.0000156303623370, 0.0000000000000000, 0.0099999877845812 ] forces: - [ -0.0038239200000000, 0.0000000000000000, 0.0108249500000000 ] - [ 0.0000585700000000, 0.0000000000000000, -0.0000315600000000 ] - [ 0.0001431200000000, 0.0006971700000000, 0.0000344400000000 ] - [ 0.0000690000000000, 0.0000709000000000, -0.0000549800000000 ] - [ 0.0001505300000000, 0.0000000000000000, -0.0000550200000000 ] - [ 0.0000954800000000, 0.0000000000000000, -0.0000855800000000 ] - [ 0.0001431200000000, -0.0006971700000000, 0.0000344400000000 ] - [ 0.0000690000000000, -0.0000709000000000, -0.0000549800000000 ] - [ 0.0036839100000000, 0.0037210400000000, 0.0040433000000000 ] - [ -0.0001439000000000, -0.0000327500000000, 0.0002258200000000 ] - [ -0.0000193700000000, -0.0001653700000000, 0.0002492400000000 ] - [ -0.0001267600000000, -0.0000340200000000, 0.0001475300000000 ] - [ -0.0000193700000000, 0.0001653700000000, 0.0002492400000000 ] - [ -0.0001267600000000, 0.0000340200000000, 0.0001475300000000 ] - [ 0.0036839100000000, -0.0037210400000000, 0.0040433000000000 ] - [ -0.0001439000000000, 0.0000327500000000, 0.0002258200000000 ] - [ 0.0006159400000000, 0.0000465400000000, -0.0004917800000000 ] - [ 0.0012770800000000, 0.0001468600000000, 0.0001960000000000 ] - [ 0.0012218800000000, 0.0001523800000000, 0.0004557300000000 ] - [ 0.0012217900000000, 0.0000551100000000, 0.0004590600000000 ] - [ 0.0012218800000000, -0.0001523800000000, 0.0004557300000000 ] - [ 0.0012217900000000, -0.0000551100000000, 0.0004590600000000 ] - [ 0.0006159400000000, -0.0000465400000000, -0.0004917800000000 ] - [ 0.0012770800000000, -0.0001468600000000, 0.0001960000000000 ] - [ -0.0025045000000000, 0.0000000000000000, -0.0010578900000000 ] - [ -0.0007299100000000, 0.0000000000000000, -0.0009476300000000 ] - [ -0.0013901900000000, -0.0001723900000000, -0.0008858900000000 ] - [ -0.0009567600000000, -0.0003742300000000, -0.0008096900000000 ] - [ -0.0011777200000000, 0.0000000000000000, -0.0006339800000000 ] - [ -0.0011804100000000, 0.0000000000000000, -0.0006580500000000 ] - [ -0.0013901900000000, 0.0001723900000000, -0.0008858900000000 ] - [ -0.0009567600000000, 0.0003742300000000, -0.0008096900000000 ] - [ 0.0002480400000000, -0.0006212800000000, 0.0001456700000000 ] - [ -0.0000200600000000, -0.0000033900000000, -0.0002435100000000 ] - [ -0.0000337100000000, -0.0000604900000000, -0.0002515500000000 ] - [ -0.0000099800000000, -0.0000053000000000, -0.0002673200000000 ] - [ -0.0000337100000000, 0.0000604900000000, -0.0002515500000000 ] - [ -0.0000099800000000, 0.0000053000000000, -0.0002673200000000 ] - [ 0.0002480400000000, 0.0006212800000000, 0.0001456700000000 ] - [ -0.0000200600000000, 0.0000033900000000, -0.0002435100000000 ] - [ -0.0031438800000000, 0.0000000000000000, -0.0246073200000000 ] - [ 0.0001574900000000, 0.0000000000000000, -0.0005199000000000 ] - [ -0.0000617700000000, 0.0001677800000000, -0.0008033400000000 ] - [ 0.0001490600000000, 0.0000029900000000, -0.0004908900000000 ] - [ 0.0000903600000000, 0.0000000000000000, -0.0005035100000000 ] - [ 0.0001265200000000, 0.0000000000000000, -0.0004576100000000 ] - [ -0.0000617700000000, -0.0001677800000000, -0.0008033400000000 ] - [ 0.0001490600000000, -0.0000029900000000, -0.0004908900000000 ] - [ 0.0005079700000000, 0.0000000000000000, 0.0004151200000000 ] - [ 0.0005001200000000, 0.0000000000000000, 0.0003655900000000 ] - [ 0.0005365400000000, -0.0001153900000000, 0.0003596200000000 ] - [ 0.0004893300000000, 0.0000044400000000, 0.0002552800000000 ] - [ 0.0004842200000000, 0.0000000000000000, 0.0001957300000000 ] - [ 0.0004783800000000, 0.0000000000000000, 0.0001948000000000 ] - [ 0.0005365400000000, 0.0001153900000000, 0.0003596200000000 ] - [ 0.0004893300000000, -0.0000044400000000, 0.0002552800000000 ] - [ 0.0006779300000000, -0.0010846900000000, 0.0010544100000000 ] - [ -0.0000202500000000, -0.0000162300000000, -0.0005224400000000 ] - [ 0.0000262300000000, -0.0000747400000000, -0.0005626900000000 ] - [ 0.0000117100000000, -0.0000141900000000, -0.0005637100000000 ] - [ 0.0000262300000000, 0.0000747400000000, -0.0005626900000000 ] - [ 0.0000117100000000, 0.0000141900000000, -0.0005637100000000 ] - [ 0.0006779300000000, 0.0010846900000000, 0.0010544100000000 ] - [ -0.0000202500000000, 0.0000162300000000, -0.0005224400000000 ] - [ -0.0006471400000000, 0.0005961900000000, 0.0010736800000000 ] - [ 0.0002949900000000, 0.0001357000000000, 0.0002309700000000 ] - [ 0.0002006000000000, 0.0000468100000000, 0.0002461000000000 ] - [ 0.0002434600000000, 0.0000839300000000, 0.0002501800000000 ] - [ 0.0002006000000000, -0.0000468100000000, 0.0002461000000000 ] - [ 0.0002434600000000, -0.0000839300000000, 0.0002501800000000 ] - [ -0.0006471400000000, -0.0005961900000000, 0.0010736800000000 ] - [ 0.0002949900000000, -0.0001357000000000, 0.0002309700000000 ] - [ -0.0006345000000000, 0.0000000000000000, -0.0000125900000000 ] - [ -0.0000801600000000, 0.0000000000000000, -0.0001752500000000 ] - [ -0.0003202900000000, -0.0000280600000000, -0.0001449700000000 ] - [ -0.0001083200000000, -0.0002202400000000, -0.0001401200000000 ] - [ -0.0002284700000000, 0.0000000000000000, -0.0001986000000000 ] - [ -0.0001847200000000, 0.0000000000000000, -0.0002076100000000 ] - [ -0.0003202900000000, 0.0000280600000000, -0.0001449700000000 ] - [ -0.0001083200000000, 0.0002202400000000, -0.0001401200000000 ] - [ 0.0003998100000000, 0.0000000000000000, 0.0006222900000000 ] - [ -0.0005488200000000, 0.0000000000000000, 0.0005456100000000 ] - [ 0.0004693700000000, 0.0004974600000000, 0.0006588300000000 ] - [ -0.0000616200000000, 0.0000322600000000, 0.0005081100000000 ] - [ -0.0000240800000000, 0.0000000000000000, 0.0005556600000000 ] - [ -0.0000129200000000, 0.0000000000000000, 0.0005643100000000 ] - [ 0.0004693700000000, -0.0004974600000000, 0.0006588300000000 ] - [ -0.0000616200000000, -0.0000322600000000, 0.0005081100000000 ] - [ -0.0003547800000000, 0.0001513000000000, 0.0000559700000000 ] - [ -0.0004610400000000, 0.0000004000000000, 0.0001711400000000 ] - [ -0.0004401400000000, 0.0000463500000000, -0.0000482900000000 ] - [ -0.0004589000000000, 0.0000377000000000, -0.0000095200000000 ] - [ -0.0004401400000000, -0.0000463500000000, -0.0000482900000000 ] - [ -0.0004589000000000, -0.0000377000000000, -0.0000095200000000 ] - [ -0.0003547800000000, -0.0001513000000000, 0.0000559700000000 ] - [ -0.0004610400000000, -0.0000004000000000, 0.0001711400000000 ] - [ -0.0011203500000000, -0.0012993600000000, 0.0002690900000000 ] - [ -0.0000645100000000, -0.0000138100000000, 0.0003558100000000 ] - [ -0.0001575100000000, -0.0000865500000000, 0.0003148000000000 ] - [ -0.0001073100000000, -0.0000123800000000, 0.0003824600000000 ] - [ -0.0001575100000000, 0.0000865500000000, 0.0003148000000000 ] - [ -0.0001073100000000, 0.0000123800000000, 0.0003824600000000 ] - [ -0.0011203500000000, 0.0012993600000000, 0.0002690900000000 ] - [ -0.0000645100000000, 0.0000138100000000, 0.0003558100000000 ] - [ 0.0018647700000000, 0.0000000000000000, 0.0018663900000000 ] - [ 0.0000116400000000, 0.0000000000000000, 0.0002870100000000 ] - [ 0.0001222700000000, 0.0002258000000000, 0.0004299500000000 ] - [ 0.0000113300000000, -0.0000066900000000, 0.0002855900000000 ] - [ 0.0000308200000000, 0.0000000000000000, 0.0002825700000000 ] - [ 0.0000594100000000, 0.0000000000000000, 0.0002958600000000 ] - [ 0.0001222700000000, -0.0002258000000000, 0.0004299500000000 ] - [ 0.0000113300000000, 0.0000066900000000, 0.0002855900000000 ]- atom: 41 displacement: [ 0.0000156303623370, 0.0000000000000000, -0.0099999877845812 ] forces: - [ 0.0042257700000000, 0.0000000000000000, -0.0115619600000000 ] - [ 0.0001620300000000, 0.0000000000000000, -0.0001894000000000 ] - [ 0.0000760600000000, -0.0006966300000000, -0.0002614500000000 ] - [ 0.0001518500000000, -0.0000694100000000, -0.0001671800000000 ] - [ 0.0000699100000000, 0.0000000000000000, -0.0001662700000000 ] - [ 0.0001269000000000, 0.0000000000000000, -0.0001369000000000 ] - [ 0.0000760600000000, 0.0006966300000000, -0.0002614500000000 ] - [ 0.0001518500000000, 0.0000694100000000, -0.0001671800000000 ] - [ -0.0038541300000000, -0.0036562400000000, -0.0038277100000000 ] - [ -0.0000783000000000, 0.0000336000000000, -0.0000024700000000 ] - [ -0.0002000500000000, 0.0001675300000000, -0.0000271800000000 ] - [ -0.0000934700000000, 0.0000343300000000, 0.0000730200000000 ] - [ -0.0002000500000000, -0.0001675300000000, -0.0000271800000000 ] - [ -0.0000934700000000, -0.0000343300000000, 0.0000730200000000 ] - [ -0.0038541300000000, 0.0036562400000000, -0.0038277100000000 ] - [ -0.0000783000000000, -0.0000336000000000, -0.0000024700000000 ] - [ 0.0017740700000000, -0.0000465100000000, 0.0016721900000000 ] - [ 0.0011154200000000, -0.0001459500000000, 0.0009730300000000 ] - [ 0.0011718600000000, -0.0001590500000000, 0.0007336500000000 ] - [ 0.0011658500000000, -0.0000558600000000, 0.0007192400000000 ] - [ 0.0011718600000000, 0.0001590500000000, 0.0007336500000000 ] - [ 0.0011658500000000, 0.0000558600000000, 0.0007192400000000 ] - [ 0.0017740700000000, 0.0000465100000000, 0.0016721900000000 ] - [ 0.0011154200000000, 0.0001459500000000, 0.0009730300000000 ] - [ 0.0001137900000000, 0.0000000000000000, -0.0001189100000000 ] - [ -0.0016502200000000, 0.0000000000000000, -0.0002266700000000 ] - [ -0.0009957700000000, 0.0001707500000000, -0.0002902300000000 ] - [ -0.0014332400000000, 0.0003774200000000, -0.0003621600000000 ] - [ -0.0012282900000000, 0.0000000000000000, -0.0005433200000000 ] - [ -0.0012076800000000, 0.0000000000000000, -0.0005137900000000 ] - [ -0.0009957700000000, -0.0001707500000000, -0.0002902300000000 ] - [ -0.0014332400000000, -0.0003774200000000, -0.0003621600000000 ] - [ -0.0003306900000000, 0.0006280100000000, -0.0007161800000000 ] - [ -0.0000582700000000, 0.0000037500000000, -0.0003246500000000 ] - [ -0.0000442300000000, 0.0000608100000000, -0.0003171700000000 ] - [ -0.0000684900000000, 0.0000056600000000, -0.0003017500000000 ] - [ -0.0000442300000000, -0.0000608100000000, -0.0003171700000000 ] - [ -0.0000684900000000, -0.0000056600000000, -0.0003017500000000 ] - [ -0.0003306900000000, -0.0006280100000000, -0.0007161800000000 ] - [ -0.0000582700000000, -0.0000037500000000, -0.0003246500000000 ] - [ 0.0031197200000000, 0.0000000000000000, 0.0242750200000000 ] - [ 0.0000851500000000, 0.0000000000000000, -0.0003314800000000 ] - [ 0.0003046800000000, -0.0001718900000000, -0.0000468300000000 ] - [ 0.0000937000000000, -0.0000029500000000, -0.0003610300000000 ] - [ 0.0001520000000000, 0.0000000000000000, -0.0003480700000000 ] - [ 0.0001158600000000, 0.0000000000000000, -0.0003943800000000 ] - [ 0.0003046800000000, 0.0001718900000000, -0.0000468300000000 ] - [ 0.0000937000000000, 0.0000029500000000, -0.0003610300000000 ] - [ 0.0004262100000000, 0.0000000000000000, -0.0001557200000000 ] - [ 0.0004350000000000, 0.0000000000000000, -0.0001060800000000 ] - [ 0.0003977600000000, 0.0001167000000000, -0.0000991100000000 ] - [ 0.0004456400000000, -0.0000032900000000, 0.0000049800000000 ] - [ 0.0004500600000000, 0.0000000000000000, 0.0000650000000000 ] - [ 0.0004565600000000, 0.0000000000000000, 0.0000655800000000 ] - [ 0.0003977600000000, -0.0001167000000000, -0.0000991100000000 ] - [ 0.0004456400000000, 0.0000032900000000, 0.0000049800000000 ] - [ -0.0006631000000000, 0.0011028200000000, -0.0022180600000000 ] - [ 0.0000464100000000, 0.0000167800000000, -0.0006173600000000 ] - [ -0.0000007000000000, 0.0000749700000000, -0.0005774200000000 ] - [ 0.0000139400000000, 0.0000141700000000, -0.0005775100000000 ] - [ -0.0000007000000000, -0.0000749700000000, -0.0005774200000000 ] - [ 0.0000139400000000, -0.0000141700000000, -0.0005775100000000 ] - [ -0.0006631000000000, -0.0011028200000000, -0.0022180600000000 ] - [ 0.0000464100000000, -0.0000167800000000, -0.0006173600000000 ] - [ 0.0010494000000000, -0.0005808900000000, -0.0006109800000000 ] - [ 0.0001158600000000, -0.0001353400000000, 0.0002153300000000 ] - [ 0.0002111400000000, -0.0000463900000000, 0.0002000600000000 ] - [ 0.0001671100000000, -0.0000837100000000, 0.0001967900000000 ] - [ 0.0002111400000000, 0.0000463900000000, 0.0002000600000000 ] - [ 0.0001671100000000, 0.0000837100000000, 0.0001967900000000 ] - [ 0.0010494000000000, 0.0005808900000000, -0.0006109800000000 ] - [ 0.0001158600000000, 0.0001353400000000, 0.0002153300000000 ] - [ 0.0002274200000000, 0.0000000000000000, -0.0004363100000000 ] - [ -0.0003320000000000, 0.0000000000000000, -0.0002714600000000 ] - [ -0.0000906300000000, 0.0000291700000000, -0.0003021900000000 ] - [ -0.0003038700000000, 0.0002222400000000, -0.0003072000000000 ] - [ -0.0001823900000000, 0.0000000000000000, -0.0002488600000000 ] - [ -0.0002270300000000, 0.0000000000000000, -0.0002392200000000 ] - [ -0.0000906300000000, -0.0000291700000000, -0.0003021900000000 ] - [ -0.0003038700000000, -0.0002222400000000, -0.0003072000000000 ] - [ -0.0004309600000000, 0.0000000000000000, 0.0005114000000000 ] - [ 0.0005224400000000, 0.0000000000000000, 0.0005920800000000 ] - [ -0.0004950300000000, -0.0004983500000000, 0.0004812200000000 ] - [ 0.0000358700000000, -0.0000320400000000, 0.0006317900000000 ] - [ -0.0000011800000000, 0.0000000000000000, 0.0005841500000000 ] - [ -0.0000122600000000, 0.0000000000000000, 0.0005759500000000 ] - [ -0.0004950300000000, 0.0004983500000000, 0.0004812200000000 ] - [ 0.0000358700000000, 0.0000320400000000, 0.0006317900000000 ] - [ -0.0005803000000000, -0.0001500200000000, -0.0003187400000000 ] - [ -0.0004746300000000, -0.0000008000000000, -0.0004336100000000 ] - [ -0.0004956300000000, -0.0000465400000000, -0.0002133500000000 ] - [ -0.0004762400000000, -0.0000369400000000, -0.0002513400000000 ] - [ -0.0004956300000000, 0.0000465400000000, -0.0002133500000000 ] - [ -0.0004762400000000, 0.0000369400000000, -0.0002513400000000 ] - [ -0.0005803000000000, 0.0001500200000000, -0.0003187400000000 ] - [ -0.0004746300000000, 0.0000008000000000, -0.0004336100000000 ] - [ 0.0008832500000000, 0.0013036100000000, 0.0005876300000000 ] - [ -0.0001786700000000, 0.0000138800000000, 0.0004960100000000 ] - [ -0.0000851100000000, 0.0000865100000000, 0.0005373800000000 ] - [ -0.0001355400000000, 0.0000127500000000, 0.0004688300000000 ] - [ -0.0000851100000000, -0.0000865100000000, 0.0005373800000000 ] - [ -0.0001355400000000, -0.0000127500000000, 0.0004688300000000 ] - [ 0.0008832500000000, -0.0013036100000000, 0.0005876300000000 ] - [ -0.0001786700000000, -0.0000138800000000, 0.0004960100000000 ] - [ -0.0017611400000000, 0.0000000000000000, -0.0012719400000000 ] - [ 0.0000669800000000, 0.0000000000000000, 0.0002811500000000 ] - [ -0.0000445400000000, -0.0002281900000000, 0.0001352700000000 ] - [ 0.0000665600000000, 0.0000065800000000, 0.0002823100000000 ] - [ 0.0000468800000000, 0.0000000000000000, 0.0002859900000000 ] - [ 0.0000188300000000, 0.0000000000000000, 0.0002726500000000 ] - [ -0.0000445400000000, 0.0002281900000000, 0.0001352700000000 ] - [ 0.0000665600000000, -0.0000065800000000, 0.0002823100000000 ]- atom: 49 displacement: [ 0.0099999025299815, 0.0000000000000000, 0.0000441519067385 ] forces: - [ 0.0000936900000000, 0.0000000000000000, -0.0005390500000000 ] - [ -0.0001686300000000, 0.0000000000000000, -0.0000831300000000 ] - [ 0.0001917900000000, -0.0002076600000000, -0.0003934200000000 ] - [ 0.0000445000000000, 0.0000813300000000, -0.0001368800000000 ] - [ 0.0001271000000000, 0.0000000000000000, -0.0001332900000000 ] - [ 0.0000932000000000, 0.0000000000000000, -0.0001260400000000 ] - [ 0.0001917900000000, 0.0002076600000000, -0.0003934200000000 ] - [ 0.0000445000000000, -0.0000813300000000, -0.0001368800000000 ] - [ -0.0000809500000000, -0.0000287500000000, 0.0000659700000000 ] - [ -0.0002469000000000, 0.0002038600000000, 0.0000380900000000 ] - [ -0.0001120800000000, -0.0000215500000000, 0.0000785000000000 ] - [ -0.0001110600000000, 0.0000585800000000, 0.0000774600000000 ] - [ -0.0001120800000000, 0.0000215500000000, 0.0000785000000000 ] - [ -0.0001110600000000, -0.0000585800000000, 0.0000774600000000 ] - [ -0.0000809500000000, 0.0000287500000000, 0.0000659700000000 ] - [ -0.0002469000000000, -0.0002038600000000, 0.0000380900000000 ] - [ 0.0057675700000000, -0.0058637600000000, -0.0040730100000000 ] - [ 0.0009756400000000, 0.0000178300000000, 0.0005984800000000 ] - [ 0.0013784800000000, 0.0000048700000000, 0.0005906100000000 ] - [ 0.0011097300000000, -0.0000342300000000, 0.0006237200000000 ] - [ 0.0013784800000000, -0.0000048700000000, 0.0005906100000000 ] - [ 0.0011097300000000, 0.0000342300000000, 0.0006237200000000 ] - [ 0.0057675700000000, 0.0058637600000000, -0.0040730100000000 ] - [ 0.0009756400000000, -0.0000178300000000, 0.0005984800000000 ] - [ -0.0014114800000000, 0.0000000000000000, -0.0006646600000000 ] - [ 0.0088565100000000, 0.0000000000000000, 0.0063662900000000 ] - [ -0.0012780600000000, -0.0000058600000000, -0.0005843400000000 ] - [ -0.0007157200000000, 0.0002285600000000, -0.0008640500000000 ] - [ -0.0012446900000000, 0.0000000000000000, -0.0005902300000000 ] - [ -0.0011421000000000, 0.0000000000000000, -0.0005899000000000 ] - [ -0.0012780600000000, 0.0000058600000000, -0.0005843400000000 ] - [ -0.0007157200000000, -0.0002285600000000, -0.0008640500000000 ] - [ 0.0013545800000000, 0.0026047000000000, 0.0022179500000000 ] - [ 0.0000402100000000, -0.0000049700000000, -0.0002665500000000 ] - [ -0.0000826600000000, 0.0000574300000000, -0.0003021700000000 ] - [ -0.0000018300000000, -0.0000155500000000, -0.0002785600000000 ] - [ -0.0000826600000000, -0.0000574300000000, -0.0003021700000000 ] - [ -0.0000018300000000, 0.0000155500000000, -0.0002785600000000 ] - [ 0.0013545800000000, -0.0026047000000000, 0.0022179500000000 ] - [ 0.0000402100000000, 0.0000049700000000, -0.0002665500000000 ] - [ 0.0000435400000000, 0.0000000000000000, -0.0003846500000000 ] - [ 0.0001687500000000, 0.0000000000000000, -0.0003925600000000 ] - [ 0.0000970600000000, 0.0000133800000000, -0.0003554400000000 ] - [ 0.0001380200000000, -0.0000445500000000, -0.0004040000000000 ] - [ 0.0000940200000000, 0.0000000000000000, -0.0004092700000000 ] - [ 0.0001216300000000, 0.0000000000000000, -0.0004149500000000 ] - [ 0.0000970600000000, -0.0000133800000000, -0.0003554400000000 ] - [ 0.0001380200000000, 0.0000445500000000, -0.0004040000000000 ] - [ -0.0288992600000000, 0.0000000000000000, 0.0006788600000000 ] - [ 0.0005048800000000, 0.0000000000000000, 0.0001325900000000 ] - [ 0.0003372000000000, -0.0000078300000000, 0.0001609200000000 ] - [ 0.0004892900000000, -0.0000041000000000, 0.0001184100000000 ] - [ 0.0004414000000000, 0.0000000000000000, 0.0001100200000000 ] - [ 0.0004810700000000, 0.0000000000000000, 0.0001158100000000 ] - [ 0.0003372000000000, 0.0000078300000000, 0.0001609200000000 ] - [ 0.0004892900000000, 0.0000041000000000, 0.0001184100000000 ] - [ -0.0001002300000000, 0.0001121600000000, -0.0006955700000000 ] - [ 0.0000682500000000, -0.0000150700000000, -0.0005393200000000 ] - [ -0.0000398900000000, 0.0000137600000000, -0.0005798600000000 ] - [ 0.0000368600000000, -0.0000041100000000, -0.0005458200000000 ] - [ -0.0000398900000000, -0.0000137600000000, -0.0005798600000000 ] - [ 0.0000368600000000, 0.0000041100000000, -0.0005458200000000 ] - [ -0.0001002300000000, -0.0001121600000000, -0.0006955700000000 ] - [ 0.0000682500000000, 0.0000150700000000, -0.0005393200000000 ] - [ -0.0004035700000000, -0.0000372500000000, 0.0001150500000000 ] - [ 0.0002875300000000, 0.0000078400000000, 0.0001890500000000 ] - [ 0.0001546100000000, -0.0000295600000000, 0.0002286700000000 ] - [ 0.0002405400000000, -0.0000012700000000, 0.0002103300000000 ] - [ 0.0001546100000000, 0.0000295600000000, 0.0002286700000000 ] - [ 0.0002405400000000, 0.0000012700000000, 0.0002103300000000 ] - [ -0.0004035700000000, 0.0000372500000000, 0.0001150500000000 ] - [ 0.0002875300000000, -0.0000078400000000, 0.0001890500000000 ] - [ -0.0001022400000000, 0.0000000000000000, -0.0002674700000000 ] - [ 0.0017292900000000, 0.0000000000000000, -0.0028702900000000 ] - [ -0.0001016400000000, 0.0000102000000000, -0.0002661900000000 ] - [ -0.0001675900000000, -0.0000410500000000, -0.0001576600000000 ] - [ -0.0001845500000000, 0.0000000000000000, -0.0002284400000000 ] - [ -0.0002450900000000, 0.0000000000000000, -0.0002216400000000 ] - [ -0.0001016400000000, -0.0000102000000000, -0.0002661900000000 ] - [ -0.0001675900000000, 0.0000410500000000, -0.0001576600000000 ] - [ 0.0000501100000000, 0.0000000000000000, 0.0005248700000000 ] - [ 0.0001147400000000, 0.0000000000000000, 0.0017634000000000 ] - [ 0.0000106900000000, 0.0000038300000000, 0.0005801500000000 ] - [ -0.0000646300000000, -0.0000059500000000, 0.0005487600000000 ] - [ 0.0000050100000000, 0.0000000000000000, 0.0005778600000000 ] - [ -0.0000197200000000, 0.0000000000000000, 0.0005574400000000 ] - [ 0.0000106900000000, -0.0000038300000000, 0.0005801500000000 ] - [ -0.0000646300000000, 0.0000059500000000, 0.0005487600000000 ] - [ -0.0004630300000000, 0.0000089000000000, -0.0001299400000000 ] - [ 0.0018176100000000, -0.0025536700000000, 0.0002800000000000 ] - [ -0.0004613100000000, -0.0000004700000000, -0.0001402100000000 ] - [ -0.0005109600000000, -0.0000225500000000, -0.0001413000000000 ] - [ -0.0004613100000000, 0.0000004700000000, -0.0001402100000000 ] - [ -0.0005109600000000, 0.0000225500000000, -0.0001413000000000 ] - [ -0.0004630300000000, -0.0000089000000000, -0.0001299400000000 ] - [ 0.0018176100000000, 0.0025536700000000, 0.0002800000000000 ] - [ -0.0000632400000000, 0.0000004600000000, 0.0005398100000000 ] - [ -0.0000422700000000, -0.0000930500000000, 0.0004337600000000 ] - [ -0.0000731000000000, 0.0000463200000000, 0.0004539200000000 ] - [ -0.0001101300000000, -0.0000172900000000, 0.0004344700000000 ] - [ -0.0000731000000000, -0.0000463200000000, 0.0004539200000000 ] - [ -0.0001101300000000, 0.0000172900000000, 0.0004344700000000 ] - [ -0.0000632400000000, -0.0000004600000000, 0.0005398100000000 ] - [ -0.0000422700000000, 0.0000930500000000, 0.0004337600000000 ] - [ 0.0011461800000000, 0.0000000000000000, -0.0006217800000000 ] - [ 0.0004731100000000, 0.0000000000000000, 0.0002853000000000 ] - [ 0.0000430000000000, 0.0000012700000000, 0.0002948200000000 ] - [ 0.0000522600000000, -0.0001192600000000, 0.0003991300000000 ] - [ 0.0000379400000000, 0.0000000000000000, 0.0002938400000000 ] - [ 0.0000265300000000, 0.0000000000000000, 0.0002836100000000 ] - [ 0.0000430000000000, -0.0000012700000000, 0.0002948200000000 ] - [ 0.0000522600000000, 0.0001192600000000, 0.0003991300000000 ]- atom: 49 displacement: [ -0.0099999025299815, 0.0000000000000000, -0.0000441519067385 ] forces: - [ 0.0001249300000000, 0.0000000000000000, 0.0003131000000000 ] - [ 0.0003856300000000, 0.0000000000000000, -0.0001394400000000 ] - [ 0.0000284300000000, 0.0002063700000000, 0.0001661500000000 ] - [ 0.0001722700000000, -0.0000815400000000, -0.0000885800000000 ] - [ 0.0000917100000000, 0.0000000000000000, -0.0000907100000000 ] - [ 0.0001252200000000, 0.0000000000000000, -0.0001002400000000 ] - [ 0.0000284300000000, -0.0002063700000000, 0.0001661500000000 ] - [ 0.0001722700000000, 0.0000815400000000, -0.0000885800000000 ] - [ -0.0001361100000000, 0.0000278600000000, 0.0001611300000000 ] - [ 0.0000305600000000, -0.0002046500000000, 0.0001909300000000 ] - [ -0.0001061900000000, 0.0000197500000000, 0.0001474400000000 ] - [ -0.0001070700000000, -0.0000594100000000, 0.0001481100000000 ] - [ -0.0001061900000000, -0.0000197500000000, 0.0001474400000000 ] - [ -0.0001070700000000, 0.0000594100000000, 0.0001481100000000 ] - [ -0.0001361100000000, -0.0000278600000000, 0.0001611300000000 ] - [ 0.0000305600000000, 0.0002046500000000, 0.0001909300000000 ] - [ -0.0033235200000000, 0.0058989500000000, 0.0052706400000000 ] - [ 0.0014215300000000, -0.0000168600000000, 0.0005760700000000 ] - [ 0.0010239300000000, -0.0000076300000000, 0.0005969600000000 ] - [ 0.0012825200000000, 0.0000338600000000, 0.0005581400000000 ] - [ 0.0010239300000000, 0.0000076300000000, 0.0005969600000000 ] - [ 0.0012825200000000, -0.0000338600000000, 0.0005581400000000 ] - [ -0.0033235200000000, -0.0058989500000000, 0.0052706400000000 ] - [ 0.0014215300000000, 0.0000168600000000, 0.0005760700000000 ] - [ -0.0009888700000000, 0.0000000000000000, -0.0005279900000000 ] - [ -0.0114105700000000, 0.0000000000000000, -0.0078116500000000 ] - [ -0.0011169600000000, 0.0000034400000000, -0.0005979500000000 ] - [ -0.0016779200000000, -0.0002289300000000, -0.0003203000000000 ] - [ -0.0011663900000000, 0.0000000000000000, -0.0005922400000000 ] - [ -0.0012545200000000, 0.0000000000000000, -0.0005881000000000 ] - [ -0.0011169600000000, -0.0000034400000000, -0.0005979500000000 ] - [ -0.0016779200000000, 0.0002289300000000, -0.0003203000000000 ] - [ -0.0014159700000000, -0.0025672000000000, -0.0027561600000000 ] - [ -0.0001118600000000, 0.0000051400000000, -0.0003058900000000 ] - [ 0.0000077700000000, -0.0000569200000000, -0.0002707800000000 ] - [ -0.0000717900000000, 0.0000156700000000, -0.0002935400000000 ] - [ 0.0000077700000000, 0.0000569200000000, -0.0002707800000000 ] - [ -0.0000717900000000, -0.0000156700000000, -0.0002935400000000 ] - [ -0.0014159700000000, 0.0025672000000000, -0.0027561600000000 ] - [ -0.0001118600000000, -0.0000051400000000, -0.0003058900000000 ] - [ 0.0001825900000000, 0.0000000000000000, -0.0004670000000000 ] - [ 0.0000573700000000, 0.0000000000000000, -0.0004588100000000 ] - [ 0.0001283700000000, -0.0000131700000000, -0.0004952800000000 ] - [ 0.0000880100000000, 0.0000446700000000, -0.0004475600000000 ] - [ 0.0001311500000000, 0.0000000000000000, -0.0004419200000000 ] - [ 0.0001042300000000, 0.0000000000000000, -0.0004363100000000 ] - [ 0.0001283700000000, 0.0000131700000000, -0.0004952800000000 ] - [ 0.0000880100000000, -0.0000446700000000, -0.0004475600000000 ] - [ 0.0299788700000000, 0.0000000000000000, -0.0002330600000000 ] - [ 0.0004337900000000, 0.0000000000000000, 0.0001280100000000 ] - [ 0.0005991900000000, 0.0000059500000000, 0.0001026700000000 ] - [ 0.0004486300000000, 0.0000047800000000, 0.0001421300000000 ] - [ 0.0004962300000000, 0.0000000000000000, 0.0001507300000000 ] - [ 0.0004564500000000, 0.0000000000000000, 0.0001451100000000 ] - [ 0.0005991900000000, -0.0000059500000000, 0.0001026700000000 ] - [ 0.0004486300000000, -0.0000047800000000, 0.0001421300000000 ] - [ 0.0001171500000000, -0.0001129800000000, -0.0004441000000000 ] - [ -0.0000461300000000, 0.0000153100000000, -0.0005952100000000 ] - [ 0.0000597200000000, -0.0000136800000000, -0.0005548100000000 ] - [ -0.0000156700000000, 0.0000040700000000, -0.0005891900000000 ] - [ 0.0000597200000000, 0.0000136800000000, -0.0005548100000000 ] - [ -0.0000156700000000, -0.0000040700000000, -0.0005891900000000 ] - [ 0.0001171500000000, 0.0001129800000000, -0.0004441000000000 ] - [ -0.0000461300000000, -0.0000153100000000, -0.0005952100000000 ] - [ 0.0008115600000000, 0.0000396100000000, 0.0003348200000000 ] - [ 0.0001243700000000, -0.0000075000000000, 0.0002561600000000 ] - [ 0.0002562100000000, 0.0000295100000000, 0.0002168100000000 ] - [ 0.0001709000000000, 0.0000014300000000, 0.0002352200000000 ] - [ 0.0002562100000000, -0.0000295100000000, 0.0002168100000000 ] - [ 0.0001709000000000, -0.0000014300000000, 0.0002352200000000 ] - [ 0.0008115600000000, -0.0000396100000000, 0.0003348200000000 ] - [ 0.0001243700000000, 0.0000075000000000, 0.0002561600000000 ] - [ -0.0003099200000000, 0.0000000000000000, -0.0001781100000000 ] - [ -0.0021678600000000, 0.0000000000000000, 0.0024675300000000 ] - [ -0.0003097600000000, -0.0000096100000000, -0.0001795200000000 ] - [ -0.0002395500000000, 0.0000306300000000, -0.0002900600000000 ] - [ -0.0002266700000000, 0.0000000000000000, -0.0002174100000000 ] - [ -0.0001665200000000, 0.0000000000000000, -0.0002237900000000 ] - [ -0.0003097600000000, 0.0000096100000000, -0.0001795200000000 ] - [ -0.0002395500000000, -0.0000306300000000, -0.0002900600000000 ] - [ -0.0000703100000000, 0.0000000000000000, 0.0006085300000000 ] - [ -0.0001399600000000, 0.0000000000000000, -0.0006394400000000 ] - [ -0.0000321200000000, -0.0000034800000000, 0.0005541000000000 ] - [ 0.0000427500000000, 0.0000069300000000, 0.0005866600000000 ] - [ -0.0000258700000000, 0.0000000000000000, 0.0005562800000000 ] - [ -0.0000015200000000, 0.0000000000000000, 0.0005773900000000 ] - [ -0.0000321200000000, 0.0000034800000000, 0.0005541000000000 ] - [ 0.0000427500000000, -0.0000069300000000, 0.0005866600000000 ] - [ -0.0004752200000000, -0.0000083900000000, -0.0001308500000000 ] - [ -0.0027999900000000, 0.0025979000000000, -0.0005462100000000 ] - [ -0.0004762600000000, 0.0000004400000000, -0.0001206400000000 ] - [ -0.0004270000000000, 0.0000224300000000, -0.0001184200000000 ] - [ -0.0004762600000000, -0.0000004400000000, -0.0001206400000000 ] - [ -0.0004270000000000, -0.0000224300000000, -0.0001184200000000 ] - [ -0.0004752200000000, 0.0000083900000000, -0.0001308500000000 ] - [ -0.0027999900000000, -0.0025979000000000, -0.0005462100000000 ] - [ -0.0001635700000000, -0.0000003600000000, 0.0003112900000000 ] - [ -0.0001849800000000, 0.0000932300000000, 0.0004159900000000 ] - [ -0.0001534400000000, -0.0000457700000000, 0.0003967200000000 ] - [ -0.0001165100000000, 0.0000172500000000, 0.0004152500000000 ] - [ -0.0001534400000000, 0.0000457700000000, 0.0003967200000000 ] - [ -0.0001165100000000, -0.0000172500000000, 0.0004152500000000 ] - [ -0.0001635700000000, 0.0000003600000000, 0.0003112900000000 ] - [ -0.0001849800000000, -0.0000932300000000, 0.0004159900000000 ] - [ -0.0010437000000000, 0.0000000000000000, 0.0011671500000000 ] - [ -0.0003970800000000, 0.0000000000000000, 0.0002878700000000 ] - [ 0.0000310100000000, -0.0000007700000000, 0.0002775300000000 ] - [ 0.0000218400000000, 0.0001190200000000, 0.0001728800000000 ] - [ 0.0000355200000000, 0.0000000000000000, 0.0002785000000000 ] - [ 0.0000477900000000, 0.0000000000000000, 0.0002884900000000 ] - [ 0.0000310100000000, 0.0000007700000000, 0.0002775300000000 ] - [ 0.0000218400000000, -0.0001190200000000, 0.0001728800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001085500000000, 0.0013136500000000, -0.0001075100000000 ] - [ 0.0001098800000000, 0.0003120100000000, -0.0001053400000000 ] - [ -0.0001720500000000, -0.0004507100000000, -0.0004588200000000 ] - [ 0.0003563900000000, 0.0000035600000000, -0.0002387800000000 ] - [ 0.0001111900000000, -0.0004332000000000, -0.0001050300000000 ] - [ 0.0001114300000000, -0.0002922500000000, -0.0001066000000000 ] - [ 0.0003934100000000, -0.0004496200000000, 0.0002462800000000 ] - [ -0.0001342700000000, 0.0000016600000000, 0.0000264000000000 ] - [ -0.0002246500000000, 0.0002030400000000, 0.0000619000000000 ] - [ -0.0000188600000000, 0.0002530200000000, 0.0001455900000000 ] - [ -0.0001802900000000, -0.0001996500000000, 0.0000819900000000 ] - [ -0.0000355400000000, -0.0002503600000000, 0.0001411300000000 ] - [ -0.0000423200000000, -0.0002005400000000, 0.0001268400000000 ] - [ -0.0001865400000000, -0.0002513900000000, 0.0000683100000000 ] - [ 0.0000045200000000, 0.0002010800000000, 0.0001460800000000 ] - [ -0.0002062800000000, 0.0002494800000000, 0.0000638300000000 ] - [ -0.0021614700000000, 0.0095447500000000, 0.0068163700000000 ] - [ 0.0012541700000000, 0.0002192800000000, 0.0006132900000000 ] - [ 0.0009448000000000, -0.0012756100000000, 0.0005268800000000 ] - [ 0.0012542200000000, -0.0002135000000000, 0.0006325100000000 ] - [ 0.0014510400000000, -0.0012643700000000, 0.0006561400000000 ] - [ 0.0011357300000000, -0.0002128800000000, 0.0005405700000000 ] - [ 0.0044003200000000, 0.0092703600000000, -0.0053439600000000 ] - [ 0.0011416300000000, 0.0002183800000000, 0.0005494300000000 ] - [ -0.0011934900000000, 0.0002826100000000, -0.0005876300000000 ] - [ -0.0011856000000000, 0.0025695400000000, -0.0005854600000000 ] - [ -0.0013007100000000, -0.0000205100000000, -0.0005819400000000 ] - [ -0.0011227700000000, -0.0008637000000000, 0.0001611100000000 ] - [ -0.0012068800000000, -0.0002260200000000, -0.0005838600000000 ] - [ -0.0011954700000000, -0.0006932800000000, -0.0005786300000000 ] - [ -0.0010867700000000, -0.0000168300000000, -0.0005917000000000 ] - [ -0.0012695500000000, -0.0008729800000000, -0.0013218500000000 ] - [ 0.0024206600000000, 0.0014996900000000, 0.0021020700000000 ] - [ -0.0001251500000000, -0.0000882700000000, -0.0002733100000000 ] - [ 0.0000659500000000, 0.0001861500000000, -0.0002260200000000 ] - [ -0.0001481200000000, 0.0000873800000000, -0.0002847300000000 ] - [ -0.0001401800000000, 0.0001860400000000, -0.0003440300000000 ] - [ 0.0000731900000000, 0.0000871700000000, -0.0002858700000000 ] - [ -0.0024662300000000, 0.0014843300000000, -0.0026434900000000 ] - [ 0.0000497200000000, -0.0000886300000000, -0.0002965100000000 ] - [ 0.0001201900000000, -0.0002440300000000, -0.0004246200000000 ] - [ 0.0001198500000000, -0.0001155000000000, -0.0004256400000000 ] - [ 0.0002094400000000, 0.0000519500000000, -0.0003089500000000 ] - [ 0.0000990000000000, -0.0000031700000000, -0.0004299600000000 ] - [ 0.0001197800000000, 0.0001274700000000, -0.0004257300000000 ] - [ 0.0001198100000000, 0.0001221300000000, -0.0004259300000000 ] - [ 0.0000304000000000, 0.0000517900000000, -0.0005411600000000 ] - [ 0.0001407500000000, -0.0000027000000000, -0.0004218300000000 ] - [ 0.0006141400000000, -0.0299316800000000, -0.0001775600000000 ] - [ 0.0004685200000000, -0.0001169700000000, 0.0001296500000000 ] - [ 0.0004761300000000, 0.0005574200000000, -0.0002473300000000 ] - [ 0.0004729700000000, 0.0000017700000000, 0.0001349400000000 ] - [ 0.0004683300000000, 0.0003546600000000, 0.0001300300000000 ] - [ 0.0004687100000000, 0.0001099000000000, 0.0001299900000000 ] - [ 0.0004591900000000, 0.0005529300000000, 0.0005042200000000 ] - [ 0.0004642700000000, 0.0000014800000000, 0.0001250600000000 ] - [ 0.0007221300000000, -0.0003867100000000, 0.0007874500000000 ] - [ -0.0000105500000000, -0.0000568600000000, -0.0005503100000000 ] - [ 0.0000894200000000, 0.0001876200000000, -0.0004860800000000 ] - [ 0.0000046400000000, 0.0000566500000000, -0.0005551900000000 ] - [ -0.0000628700000000, 0.0001869200000000, -0.0006518700000000 ] - [ 0.0000218000000000, 0.0000567200000000, -0.0005833200000000 ] - [ -0.0006865700000000, -0.0003849600000000, -0.0019169500000000 ] - [ 0.0000371000000000, -0.0000568400000000, -0.0005877500000000 ] - [ -0.0001428700000000, 0.0009642000000000, -0.0016077500000000 ] - [ 0.0001944400000000, -0.0000848000000000, 0.0002189300000000 ] - [ 0.0002291300000000, 0.0003307300000000, 0.0001611600000000 ] - [ 0.0001840400000000, 0.0000835400000000, 0.0002308600000000 ] - [ 0.0001844100000000, 0.0003314900000000, 0.0002846100000000 ] - [ 0.0002296400000000, 0.0000836900000000, 0.0002157100000000 ] - [ 0.0005537800000000, 0.0009593300000000, 0.0020320700000000 ] - [ 0.0002191800000000, -0.0000842700000000, 0.0002274100000000 ] - [ -0.0002062000000000, -0.0001679400000000, -0.0002237600000000 ] - [ -0.0002042000000000, -0.0022665300000000, -0.0002291000000000 ] - [ -0.0000964300000000, 0.0000175700000000, -0.0002725000000000 ] - [ -0.0013880900000000, 0.0017967400000000, -0.0000288100000000 ] - [ -0.0002069300000000, 0.0001337300000000, -0.0002235900000000 ] - [ -0.0002074700000000, 0.0004583500000000, -0.0002237500000000 ] - [ -0.0003170100000000, 0.0000177700000000, -0.0001748700000000 ] - [ 0.0009683900000000, 0.0017875800000000, -0.0004191000000000 ] - [ -0.0000134700000000, -0.0000714400000000, 0.0005694600000000 ] - [ -0.0000119200000000, -0.0000068000000000, 0.0005756500000000 ] - [ 0.0000139900000000, 0.0000026600000000, 0.0005650600000000 ] - [ -0.0001427200000000, 0.0000534800000000, 0.0004129400000000 ] - [ -0.0000131700000000, 0.0000686900000000, 0.0005685800000000 ] - [ -0.0000132800000000, 0.0001113700000000, 0.0005686600000000 ] - [ -0.0000406800000000, 0.0000025400000000, 0.0005728100000000 ] - [ 0.0001168900000000, 0.0000542100000000, 0.0007252300000000 ] - [ -0.0004603400000000, -0.0000667300000000, -0.0001703600000000 ] - [ -0.0030547600000000, 0.0018502100000000, -0.0013176400000000 ] - [ -0.0004694000000000, 0.0000652200000000, -0.0001523100000000 ] - [ -0.0004911100000000, 0.0003228900000000, -0.0002458400000000 ] - [ -0.0004684800000000, 0.0000656000000000, -0.0001090500000000 ] - [ -0.0004470700000000, 0.0003230200000000, -0.0000163000000000 ] - [ -0.0004775000000000, -0.0000667300000000, -0.0000915600000000 ] - [ 0.0020864800000000, 0.0018400000000000, 0.0010503700000000 ] - [ -0.0000520000000000, -0.0001490700000000, 0.0005775600000000 ] - [ -0.0001896000000000, -0.0001164600000000, 0.0004269400000000 ] - [ -0.0000627100000000, 0.0001534400000000, 0.0004724500000000 ] - [ -0.0001861500000000, 0.0001217400000000, 0.0004630400000000 ] - [ -0.0001764700000000, 0.0001530300000000, 0.0003794700000000 ] - [ -0.0000538100000000, 0.0001215400000000, 0.0003886700000000 ] - [ -0.0001867400000000, -0.0001494500000000, 0.0002758200000000 ] - [ -0.0000504100000000, -0.0001159500000000, 0.0004257600000000 ] - [ 0.0000348600000000, -0.0001678500000000, 0.0002863000000000 ] - [ 0.0000420000000000, -0.0002191400000000, 0.0002855700000000 ] - [ 0.0001309400000000, 0.0000026800000000, 0.0002831800000000 ] - [ -0.0001625900000000, 0.0001544600000000, 0.0000413200000000 ] - [ 0.0000371400000000, 0.0000757500000000, 0.0002847100000000 ] - [ 0.0000372900000000, 0.0001390900000000, 0.0002846700000000 ] - [ -0.0000567100000000, 0.0000030900000000, 0.0002866100000000 ] - [ 0.0002375200000000, 0.0001548900000000, 0.0005279000000000 ]- atom: 49 displacement: [ -0.0000156303623370, 0.0000000000000000, 0.0099999877845812 ] forces: - [ -0.0004020900000000, 0.0000000000000000, -0.0007208200000000 ] - [ 0.0005868200000000, 0.0000000000000000, -0.0005150900000000 ] - [ -0.0000703100000000, -0.0003132300000000, -0.0004765300000000 ] - [ 0.0002672900000000, 0.0000072200000000, -0.0002959900000000 ] - [ 0.0000440200000000, 0.0000000000000000, -0.0001966400000000 ] - [ 0.0001326200000000, 0.0000000000000000, -0.0001927400000000 ] - [ -0.0000703100000000, 0.0003132300000000, -0.0004765300000000 ] - [ 0.0002672900000000, -0.0000072200000000, -0.0002959900000000 ] - [ 0.0001120000000000, 0.0000999800000000, -0.0001548000000000 ] - [ -0.0004626500000000, 0.0004344800000000, -0.0002683400000000 ] - [ -0.0000920500000000, 0.0000569900000000, 0.0000602900000000 ] - [ -0.0001923100000000, 0.0001491900000000, 0.0000270000000000 ] - [ -0.0000920500000000, -0.0000569900000000, 0.0000602900000000 ] - [ -0.0001923100000000, -0.0001491900000000, 0.0000270000000000 ] - [ 0.0001120000000000, -0.0000999800000000, -0.0001548000000000 ] - [ -0.0004626500000000, -0.0004344800000000, -0.0002683400000000 ] - [ -0.0015528700000000, 0.0062381400000000, 0.0096936300000000 ] - [ 0.0011595600000000, 0.0000510800000000, 0.0007272400000000 ] - [ 0.0009431800000000, -0.0003512000000000, 0.0008953300000000 ] - [ 0.0012053400000000, -0.0000187200000000, 0.0006665700000000 ] - [ 0.0009431800000000, 0.0003512000000000, 0.0008953300000000 ] - [ 0.0012053400000000, 0.0000187200000000, 0.0006665700000000 ] - [ -0.0015528700000000, -0.0062381400000000, 0.0096936300000000 ] - [ 0.0011595600000000, -0.0000510800000000, 0.0007272400000000 ] - [ -0.0010544300000000, 0.0000000000000000, -0.0003905300000000 ] - [ 0.0028098200000000, 0.0000000000000000, 0.0040895800000000 ] - [ -0.0011902100000000, 0.0000859000000000, -0.0004982000000000 ] - [ -0.0016052400000000, 0.0012155900000000, -0.0001222500000000 ] - [ -0.0012223900000000, 0.0000000000000000, -0.0005408900000000 ] - [ -0.0012177300000000, 0.0000000000000000, -0.0004620600000000 ] - [ -0.0011902100000000, -0.0000859000000000, -0.0004982000000000 ] - [ -0.0016052400000000, -0.0012155900000000, -0.0001222500000000 ] - [ 0.0020617700000000, 0.0022361100000000, 0.0013544300000000 ] - [ -0.0001189600000000, 0.0000230000000000, -0.0003190800000000 ] - [ -0.0000237100000000, 0.0000415200000000, -0.0003029500000000 ] - [ -0.0001113100000000, 0.0000240200000000, -0.0002908300000000 ] - [ -0.0000237100000000, -0.0000415200000000, -0.0003029500000000 ] - [ -0.0001113100000000, -0.0000240200000000, -0.0002908300000000 ] - [ 0.0020617700000000, -0.0022361100000000, 0.0013544300000000 ] - [ -0.0001189600000000, -0.0000230000000000, -0.0003190800000000 ] - [ 0.0000644500000000, 0.0000000000000000, -0.0001397200000000 ] - [ 0.0002070600000000, 0.0000000000000000, -0.0001893000000000 ] - [ 0.0001023300000000, -0.0000530400000000, -0.0001957600000000 ] - [ 0.0001720400000000, -0.0000684100000000, -0.0002997000000000 ] - [ 0.0001285100000000, 0.0000000000000000, -0.0003595400000000 ] - [ 0.0001448500000000, 0.0000000000000000, -0.0003603300000000 ] - [ 0.0001023300000000, 0.0000530400000000, -0.0001957600000000 ] - [ 0.0001720400000000, 0.0000684100000000, -0.0002997000000000 ] - [ 0.0013449800000000, 0.0000000000000000, -0.0343459100000000 ] - [ 0.0004711700000000, 0.0000000000000000, 0.0000019700000000 ] - [ 0.0005003800000000, 0.0003758700000000, -0.0004891500000000 ] - [ 0.0004570200000000, -0.0000044000000000, 0.0000588400000000 ] - [ 0.0004482800000000, 0.0000000000000000, -0.0000025100000000 ] - [ 0.0004539800000000, 0.0000000000000000, 0.0000788300000000 ] - [ 0.0005003800000000, -0.0003758700000000, -0.0004891500000000 ] - [ 0.0004570200000000, 0.0000044000000000, 0.0000588400000000 ] - [ 0.0003560400000000, 0.0000732300000000, 0.0000705600000000 ] - [ 0.0000191900000000, 0.0000051300000000, -0.0005586700000000 ] - [ 0.0000426200000000, 0.0000665600000000, -0.0005539800000000 ] - [ 0.0000177700000000, 0.0000052600000000, -0.0005529200000000 ] - [ 0.0000426200000000, -0.0000665600000000, -0.0005539800000000 ] - [ 0.0000177700000000, -0.0000052600000000, -0.0005529200000000 ] - [ 0.0003560400000000, -0.0000732300000000, 0.0000705600000000 ] - [ 0.0000191900000000, -0.0000051300000000, -0.0005586700000000 ] - [ 0.0004737500000000, -0.0030058800000000, 0.0025467800000000 ] - [ 0.0003048100000000, -0.0000637100000000, 0.0001745300000000 ] - [ 0.0001475100000000, -0.0001367500000000, 0.0001914800000000 ] - [ 0.0002266500000000, -0.0000267400000000, 0.0002102300000000 ] - [ 0.0001475100000000, 0.0001367500000000, 0.0001914800000000 ] - [ 0.0002266500000000, 0.0000267400000000, 0.0002102300000000 ] - [ 0.0004737500000000, 0.0030058800000000, 0.0025467800000000 ] - [ 0.0003048100000000, 0.0000637100000000, 0.0001745300000000 ] - [ -0.0000786200000000, 0.0000000000000000, -0.0002952200000000 ] - [ -0.0035510300000000, 0.0000000000000000, 0.0022114300000000 ] - [ -0.0001061200000000, 0.0000100400000000, -0.0002796400000000 ] - [ -0.0013022100000000, 0.0014266800000000, -0.0000296200000000 ] - [ -0.0001872500000000, 0.0000000000000000, -0.0002405000000000 ] - [ -0.0002271700000000, 0.0000000000000000, -0.0002558000000000 ] - [ -0.0001061200000000, -0.0000100400000000, -0.0002796400000000 ] - [ -0.0013022100000000, -0.0014266800000000, -0.0000296200000000 ] - [ -0.0000670900000000, 0.0000000000000000, 0.0006802000000000 ] - [ 0.0003051400000000, 0.0000000000000000, 0.0024352300000000 ] - [ -0.0000049000000000, -0.0000269200000000, 0.0005998400000000 ] - [ 0.0001914600000000, -0.0002053700000000, 0.0006771800000000 ] - [ -0.0000039300000000, 0.0000000000000000, 0.0005871000000000 ] - [ -0.0000120400000000, 0.0000000000000000, 0.0005700300000000 ] - [ -0.0000049000000000, 0.0000269200000000, 0.0005998400000000 ] - [ 0.0001914600000000, 0.0002053700000000, 0.0006771800000000 ] - [ -0.0004687400000000, -0.0000391500000000, -0.0002173400000000 ] - [ -0.0000503900000000, -0.0011833700000000, -0.0012232400000000 ] - [ -0.0004785200000000, -0.0000219300000000, -0.0001829000000000 ] - [ -0.0004790400000000, -0.0001147000000000, -0.0003236100000000 ] - [ -0.0004785200000000, 0.0000219300000000, -0.0001829000000000 ] - [ -0.0004790400000000, 0.0001147000000000, -0.0003236100000000 ] - [ -0.0004687400000000, 0.0000391500000000, -0.0002173400000000 ] - [ -0.0000503900000000, 0.0011833700000000, -0.0012232400000000 ] - [ -0.0000500800000000, 0.0000134600000000, 0.0006109600000000 ] - [ -0.0001433100000000, 0.0000248500000000, 0.0007264600000000 ] - [ -0.0000840900000000, 0.0000368600000000, 0.0005068000000000 ] - [ -0.0001386000000000, 0.0000167500000000, 0.0005452200000000 ] - [ -0.0000840900000000, -0.0000368600000000, 0.0005068000000000 ] - [ -0.0001386000000000, -0.0000167500000000, 0.0005452200000000 ] - [ -0.0000500800000000, -0.0000134600000000, 0.0006109600000000 ] - [ -0.0001433100000000, -0.0000248500000000, 0.0007264600000000 ] - [ -0.0010601800000000, 0.0000000000000000, 0.0009360200000000 ] - [ 0.0016145000000000, 0.0000000000000000, 0.0003860700000000 ] - [ -0.0000282000000000, -0.0000462200000000, 0.0002858600000000 ] - [ 0.0001291100000000, -0.0000962700000000, 0.0003418900000000 ] - [ 0.0000268700000000, 0.0000000000000000, 0.0002875500000000 ] - [ 0.0000289400000000, 0.0000000000000000, 0.0002722900000000 ] - [ -0.0000282000000000, 0.0000462200000000, 0.0002858600000000 ] - [ 0.0001291100000000, 0.0000962700000000, 0.0003418900000000 ]- atom: 49 displacement: [ 0.0000156303623370, 0.0000000000000000, -0.0099999877845812 ] forces: - [ 0.0006141500000000, 0.0000000000000000, 0.0004638100000000 ] - [ -0.0003673400000000, 0.0000000000000000, 0.0002588600000000 ] - [ 0.0002888700000000, 0.0003155500000000, 0.0002187600000000 ] - [ -0.0000496800000000, -0.0000073600000000, 0.0000348600000000 ] - [ 0.0001731900000000, 0.0000000000000000, -0.0000626800000000 ] - [ 0.0000866700000000, 0.0000000000000000, -0.0000703300000000 ] - [ 0.0002888700000000, -0.0003155500000000, 0.0002187600000000 ] - [ -0.0000496800000000, 0.0000073600000000, 0.0000348600000000 ] - [ -0.0003296700000000, -0.0000984300000000, 0.0004172900000000 ] - [ 0.0002475000000000, -0.0004376200000000, 0.0005337800000000 ] - [ -0.0001280900000000, -0.0000584700000000, 0.0002017900000000 ] - [ -0.0000251900000000, -0.0001514900000000, 0.0002333200000000 ] - [ -0.0001280900000000, 0.0000584700000000, 0.0002017900000000 ] - [ -0.0000251900000000, 0.0001514900000000, 0.0002333200000000 ] - [ -0.0003296700000000, 0.0000984300000000, 0.0004172900000000 ] - [ 0.0002475000000000, 0.0004376200000000, 0.0005337800000000 ] - [ 0.0038395200000000, -0.0059870100000000, -0.0083708000000000 ] - [ 0.0012383200000000, -0.0000484800000000, 0.0004407400000000 ] - [ 0.0014525900000000, 0.0003416600000000, 0.0002945400000000 ] - [ 0.0011847900000000, 0.0000171600000000, 0.0005152700000000 ] - [ 0.0014525900000000, -0.0003416600000000, 0.0002945400000000 ] - [ 0.0011847900000000, -0.0000171600000000, 0.0005152700000000 ] - [ 0.0038395200000000, 0.0059870100000000, -0.0083708000000000 ] - [ 0.0012383200000000, 0.0000484800000000, 0.0004407400000000 ] - [ -0.0013270900000000, 0.0000000000000000, -0.0007979200000000 ] - [ -0.0054321400000000, 0.0000000000000000, -0.0055141400000000 ] - [ -0.0011995400000000, -0.0000914900000000, -0.0006837200000000 ] - [ -0.0007823900000000, -0.0012127700000000, -0.0010588200000000 ] - [ -0.0011964600000000, 0.0000000000000000, -0.0006343800000000 ] - [ -0.0011728900000000, 0.0000000000000000, -0.0007039400000000 ] - [ -0.0011995400000000, 0.0000914900000000, -0.0006837200000000 ] - [ -0.0007823900000000, 0.0012127700000000, -0.0010588200000000 ] - [ -0.0021067300000000, -0.0022078900000000, -0.0019285600000000 ] - [ 0.0000508600000000, -0.0000224400000000, -0.0002618400000000 ] - [ -0.0000442700000000, -0.0000414800000000, -0.0002781700000000 ] - [ 0.0000421600000000, -0.0000234700000000, -0.0002892300000000 ] - [ -0.0000442700000000, 0.0000414800000000, -0.0002781700000000 ] - [ 0.0000421600000000, 0.0000234700000000, -0.0002892300000000 ] - [ -0.0021067300000000, 0.0022078900000000, -0.0019285600000000 ] - [ 0.0000508600000000, 0.0000224400000000, -0.0002618400000000 ] - [ 0.0001642600000000, 0.0000000000000000, -0.0007108800000000 ] - [ 0.0000210400000000, 0.0000000000000000, -0.0006615100000000 ] - [ 0.0001264800000000, 0.0000531200000000, -0.0006549900000000 ] - [ 0.0000562100000000, 0.0000688500000000, -0.0005508300000000 ] - [ 0.0001000200000000, 0.0000000000000000, -0.0004908700000000 ] - [ 0.0000827600000000, 0.0000000000000000, -0.0004899500000000 ] - [ 0.0001264800000000, -0.0000531200000000, -0.0006549900000000 ] - [ 0.0000562100000000, -0.0000688500000000, -0.0005508300000000 ] - [ 0.0000463100000000, 0.0000000000000000, 0.0346192600000000 ] - [ 0.0004732800000000, 0.0000000000000000, 0.0002558100000000 ] - [ 0.0004451700000000, -0.0003765100000000, 0.0007479500000000 ] - [ 0.0004877400000000, 0.0000049500000000, 0.0001990200000000 ] - [ 0.0004969800000000, 0.0000000000000000, 0.0002606300000000 ] - [ 0.0004910900000000, 0.0000000000000000, 0.0001794600000000 ] - [ 0.0004451700000000, 0.0003765100000000, 0.0007479500000000 ] - [ 0.0004877400000000, -0.0000049500000000, 0.0001990200000000 ] - [ -0.0003360500000000, -0.0000725600000000, -0.0012080700000000 ] - [ 0.0000010400000000, -0.0000050100000000, -0.0005748900000000 ] - [ -0.0000225000000000, -0.0000666800000000, -0.0005793600000000 ] - [ 0.0000023300000000, -0.0000052500000000, -0.0005815400000000 ] - [ -0.0000225000000000, 0.0000666800000000, -0.0005793600000000 ] - [ 0.0000023300000000, 0.0000052500000000, -0.0005815400000000 ] - [ -0.0003360500000000, 0.0000725600000000, -0.0012080700000000 ] - [ 0.0000010400000000, 0.0000050100000000, -0.0005748900000000 ] - [ -0.0000645200000000, 0.0030545700000000, -0.0021483300000000 ] - [ 0.0001119400000000, 0.0000639400000000, 0.0002724200000000 ] - [ 0.0002700700000000, 0.0001370500000000, 0.0002553800000000 ] - [ 0.0001907200000000, 0.0000266700000000, 0.0002367400000000 ] - [ 0.0002700700000000, -0.0001370500000000, 0.0002553800000000 ] - [ 0.0001907200000000, -0.0000266700000000, 0.0002367400000000 ] - [ -0.0000645200000000, -0.0030545700000000, -0.0021483300000000 ] - [ 0.0001119400000000, -0.0000639400000000, 0.0002724200000000 ] - [ -0.0003405400000000, 0.0000000000000000, -0.0001520100000000 ] - [ 0.0030962200000000, 0.0000000000000000, -0.0026366500000000 ] - [ -0.0003126400000000, -0.0000096700000000, -0.0001672900000000 ] - [ 0.0008791800000000, -0.0014214700000000, -0.0004145400000000 ] - [ -0.0002309200000000, 0.0000000000000000, -0.0002067200000000 ] - [ -0.0001903700000000, 0.0000000000000000, -0.0001922400000000 ] - [ -0.0003126400000000, 0.0000096700000000, -0.0001672900000000 ] - [ 0.0008791800000000, 0.0014214700000000, -0.0004145400000000 ] - [ 0.0000466400000000, 0.0000000000000000, 0.0004528100000000 ] - [ -0.0003241100000000, 0.0000000000000000, -0.0013064600000000 ] - [ -0.0000155100000000, 0.0000266700000000, 0.0005331000000000 ] - [ -0.0002130600000000, 0.0002064900000000, 0.0004558600000000 ] - [ -0.0000158500000000, 0.0000000000000000, 0.0005452600000000 ] - [ -0.0000082400000000, 0.0000000000000000, 0.0005636200000000 ] - [ -0.0000155100000000, -0.0000266700000000, 0.0005331000000000 ] - [ -0.0002130600000000, -0.0002064900000000, 0.0004558600000000 ] - [ -0.0004777400000000, 0.0000397500000000, -0.0000423100000000 ] - [ -0.0008869000000000, 0.0011763600000000, 0.0009738700000000 ] - [ -0.0004667200000000, 0.0000214900000000, -0.0000759200000000 ] - [ -0.0004667200000000, 0.0001149200000000, 0.0000658300000000 ] - [ -0.0004667200000000, -0.0000214900000000, -0.0000759200000000 ] - [ -0.0004667200000000, -0.0001149200000000, 0.0000658300000000 ] - [ -0.0004777400000000, -0.0000397500000000, -0.0000423100000000 ] - [ -0.0008869000000000, -0.0011763600000000, 0.0009738700000000 ] - [ -0.0001786900000000, -0.0000134900000000, 0.0002371200000000 ] - [ -0.0000851500000000, -0.0000252300000000, 0.0001222400000000 ] - [ -0.0001444000000000, -0.0000369800000000, 0.0003422300000000 ] - [ -0.0000903300000000, -0.0000163300000000, 0.0003035700000000 ] - [ -0.0001444000000000, 0.0000369800000000, 0.0003422300000000 ] - [ -0.0000903300000000, 0.0000163300000000, 0.0003035700000000 ] - [ -0.0001786900000000, 0.0000134900000000, 0.0002371200000000 ] - [ -0.0000851500000000, 0.0000252300000000, 0.0001222400000000 ] - [ 0.0011470500000000, 0.0000000000000000, -0.0003655600000000 ] - [ -0.0015614100000000, 0.0000000000000000, 0.0001932700000000 ] - [ 0.0000960400000000, 0.0000459800000000, 0.0002950900000000 ] - [ -0.0000608300000000, 0.0000958100000000, 0.0002393200000000 ] - [ 0.0000403700000000, 0.0000000000000000, 0.0002926800000000 ] - [ 0.0000389700000000, 0.0000000000000000, 0.0003090200000000 ] - [ 0.0000960400000000, -0.0000459800000000, 0.0002950900000000 ] - [ -0.0000608300000000, -0.0000958100000000, 0.0002393200000000 ]- atom: 57 displacement: [ 0.0099999025299815, 0.0000000000000000, 0.0000441519067385 ] forces: - [ 0.0060467500000000, -0.0032666000000000, -0.0013645900000000 ] - [ -0.0002868900000000, -0.0001166200000000, -0.0000607000000000 ] - [ 0.0060467500000000, 0.0032666000000000, -0.0013645900000000 ] - [ -0.0002868900000000, 0.0001166200000000, -0.0000607000000000 ] - [ 0.0003300100000000, -0.0001722400000000, -0.0000264100000000 ] - [ 0.0000120900000000, 0.0000464700000000, -0.0001241900000000 ] - [ 0.0003300100000000, 0.0001722400000000, -0.0000264100000000 ] - [ 0.0000120900000000, -0.0000464700000000, -0.0001241900000000 ] - [ -0.0000226100000000, 0.0000000000000000, -0.0003188700000000 ] - [ -0.0001571500000000, 0.0000000000000000, 0.0002387600000000 ] - [ -0.0000444000000000, -0.0001383500000000, -0.0001137700000000 ] - [ -0.0001604300000000, 0.0000307300000000, 0.0001410900000000 ] - [ -0.0000545600000000, 0.0000000000000000, 0.0000863800000000 ] - [ -0.0001545000000000, 0.0000000000000000, 0.0001132900000000 ] - [ -0.0000444000000000, 0.0001383500000000, -0.0001137700000000 ] - [ -0.0001604300000000, -0.0000307300000000, 0.0001410900000000 ] - [ 0.0042581500000000, 0.0000000000000000, 0.0011380900000000 ] - [ 0.0007391000000000, 0.0000000000000000, 0.0005783200000000 ] - [ 0.0022403700000000, 0.0009336200000000, 0.0006703500000000 ] - [ 0.0009202400000000, -0.0001294700000000, 0.0006194600000000 ] - [ 0.0013656100000000, 0.0000000000000000, 0.0006676400000000 ] - [ 0.0010874400000000, 0.0000000000000000, 0.0005994900000000 ] - [ 0.0022403700000000, -0.0009336200000000, 0.0006703500000000 ] - [ 0.0009202400000000, 0.0001294700000000, 0.0006194600000000 ] - [ -0.0013351200000000, 0.0001199100000000, -0.0006496400000000 ] - [ -0.0011578000000000, -0.0001061800000000, -0.0010079100000000 ] - [ -0.0013351200000000, -0.0001199100000000, -0.0006496400000000 ] - [ -0.0011578000000000, 0.0001061800000000, -0.0010079100000000 ] - [ -0.0012447100000000, -0.0000327500000000, -0.0006672500000000 ] - [ -0.0011411100000000, 0.0001339800000000, -0.0007075700000000 ] - [ -0.0012447100000000, 0.0000327500000000, -0.0006672500000000 ] - [ -0.0011411100000000, -0.0001339800000000, -0.0007075700000000 ] - [ 0.0025267100000000, 0.0000000000000000, -0.0059012500000000 ] - [ 0.0002284800000000, 0.0000000000000000, -0.0002901400000000 ] - [ -0.0003922600000000, 0.0002210000000000, -0.0005654700000000 ] - [ 0.0001488100000000, -0.0000394900000000, -0.0002724200000000 ] - [ -0.0001054800000000, 0.0000000000000000, -0.0003475500000000 ] - [ 0.0000279500000000, 0.0000000000000000, -0.0002802200000000 ] - [ -0.0003922600000000, -0.0002210000000000, -0.0005654700000000 ] - [ 0.0001488100000000, 0.0000394900000000, -0.0002724200000000 ] - [ 0.0001517400000000, -0.0003213100000000, 0.0002546700000000 ] - [ 0.0001634200000000, 0.0000407600000000, -0.0004555600000000 ] - [ 0.0001517400000000, 0.0003213100000000, 0.0002546700000000 ] - [ 0.0001634200000000, -0.0000407600000000, -0.0004555600000000 ] - [ 0.0000391600000000, 0.0000400100000000, -0.0004094100000000 ] - [ 0.0001399500000000, -0.0000102400000000, -0.0004240100000000 ] - [ 0.0000391600000000, -0.0000400100000000, -0.0004094100000000 ] - [ 0.0001399500000000, 0.0000102400000000, -0.0004240100000000 ] - [ 0.0003663100000000, 0.0007123100000000, 0.0004748300000000 ] - [ 0.0005356000000000, -0.0000242900000000, 0.0001335500000000 ] - [ 0.0003663100000000, -0.0007123100000000, 0.0004748300000000 ] - [ 0.0005356000000000, 0.0000242900000000, 0.0001335500000000 ] - [ 0.0004276200000000, -0.0000760000000000, 0.0001573900000000 ] - [ 0.0005050300000000, 0.0000089300000000, 0.0001325400000000 ] - [ 0.0004276200000000, 0.0000760000000000, 0.0001573900000000 ] - [ 0.0005050300000000, -0.0000089300000000, 0.0001325400000000 ] - [ -0.0240187300000000, 0.0000000000000000, 0.0015448100000000 ] - [ 0.0001333100000000, 0.0000000000000000, -0.0005395900000000 ] - [ -0.0003506200000000, 0.0000444000000000, -0.0007383900000000 ] - [ 0.0000779800000000, 0.0000003100000000, -0.0005551100000000 ] - [ -0.0000736600000000, 0.0000000000000000, -0.0006133400000000 ] - [ 0.0000405700000000, 0.0000000000000000, -0.0005476300000000 ] - [ -0.0003506200000000, -0.0000444000000000, -0.0007383900000000 ] - [ 0.0000779800000000, -0.0000003100000000, -0.0005551100000000 ] - [ 0.0000695600000000, 0.0000000000000000, 0.0003306400000000 ] - [ 0.0003180300000000, 0.0000000000000000, 0.0001806000000000 ] - [ 0.0001111100000000, -0.0000601400000000, 0.0003006500000000 ] - [ 0.0002802500000000, 0.0000341200000000, 0.0002092000000000 ] - [ 0.0001443900000000, 0.0000000000000000, 0.0002496100000000 ] - [ 0.0002593400000000, 0.0000000000000000, 0.0002196900000000 ] - [ 0.0001111100000000, 0.0000601400000000, 0.0003006500000000 ] - [ 0.0002802500000000, -0.0000341200000000, 0.0002092000000000 ] - [ -0.0000236800000000, -0.0000208600000000, -0.0003054700000000 ] - [ 0.0010824100000000, 0.0024637300000000, 0.0014752300000000 ] - [ -0.0000236800000000, 0.0000208600000000, -0.0003054700000000 ] - [ 0.0010824100000000, -0.0024637300000000, 0.0014752300000000 ] - [ -0.0001684800000000, 0.0000161600000000, -0.0002312800000000 ] - [ -0.0002130900000000, -0.0000987100000000, -0.0002398900000000 ] - [ -0.0001684800000000, -0.0000161600000000, -0.0002312800000000 ] - [ -0.0002130900000000, 0.0000987100000000, -0.0002398900000000 ] - [ 0.0000386000000000, -0.0000280000000000, 0.0006694900000000 ] - [ -0.0000313900000000, -0.0000076600000000, 0.0006482800000000 ] - [ 0.0000386000000000, 0.0000280000000000, 0.0006694900000000 ] - [ -0.0000313900000000, 0.0000076600000000, 0.0006482800000000 ] - [ 0.0000253100000000, 0.0000461500000000, 0.0006425300000000 ] - [ 0.0000099300000000, -0.0000079400000000, 0.0005801700000000 ] - [ 0.0000253100000000, -0.0000461500000000, 0.0006425300000000 ] - [ 0.0000099300000000, 0.0000079400000000, 0.0005801700000000 ] - [ -0.0004175200000000, 0.0000000000000000, -0.0001820000000000 ] - [ -0.0003431300000000, 0.0000000000000000, 0.0002026700000000 ] - [ -0.0004562800000000, 0.0000277200000000, -0.0001196100000000 ] - [ -0.0005322800000000, -0.0001309200000000, 0.0000765400000000 ] - [ -0.0004616500000000, 0.0000000000000000, -0.0001196000000000 ] - [ -0.0004862700000000, 0.0000000000000000, -0.0001272900000000 ] - [ -0.0004562800000000, -0.0000277200000000, -0.0001196100000000 ] - [ -0.0005322800000000, 0.0001309200000000, 0.0000765400000000 ] - [ 0.0004443800000000, 0.0000000000000000, 0.0008400200000000 ] - [ 0.0019718800000000, 0.0000000000000000, -0.0001020400000000 ] - [ 0.0001832600000000, 0.0006897100000000, 0.0009077500000000 ] - [ -0.0000576400000000, -0.0000590200000000, 0.0003729100000000 ] - [ -0.0001264700000000, 0.0000000000000000, 0.0004113500000000 ] - [ -0.0000855600000000, 0.0000000000000000, 0.0004219500000000 ] - [ 0.0001832600000000, -0.0006897100000000, 0.0009077500000000 ] - [ -0.0000576400000000, 0.0000590200000000, 0.0003729100000000 ] - [ 0.0000285100000000, -0.0000309500000000, 0.0003423900000000 ] - [ 0.0000974800000000, 0.0000337000000000, 0.0003586100000000 ] - [ 0.0000285100000000, 0.0000309500000000, 0.0003423900000000 ] - [ 0.0000974800000000, -0.0000337000000000, 0.0003586100000000 ] - [ 0.0000089000000000, 0.0000220200000000, 0.0003175500000000 ] - [ 0.0000715300000000, -0.0000279900000000, 0.0003266000000000 ] - [ 0.0000089000000000, -0.0000220200000000, 0.0003175500000000 ] - [ 0.0000715300000000, 0.0000279900000000, 0.0003266000000000 ]- atom: 57 displacement: [ -0.0099999025299815, 0.0000000000000000, -0.0000441519067385 ] forces: - [ -0.0056728300000000, 0.0030999400000000, 0.0011216600000000 ] - [ 0.0005050600000000, 0.0001169700000000, -0.0001639400000000 ] - [ -0.0056728300000000, -0.0030999400000000, 0.0011216600000000 ] - [ 0.0005050600000000, -0.0001169700000000, -0.0001639400000000 ] - [ -0.0001080600000000, 0.0001726100000000, -0.0002010400000000 ] - [ 0.0002064600000000, -0.0000464300000000, -0.0001037200000000 ] - [ -0.0001080600000000, -0.0001726100000000, -0.0002010400000000 ] - [ 0.0002064600000000, 0.0000464300000000, -0.0001037200000000 ] - [ -0.0001939700000000, 0.0000000000000000, 0.0005471900000000 ] - [ -0.0000630300000000, 0.0000000000000000, -0.0000102100000000 ] - [ -0.0001739200000000, 0.0001381500000000, 0.0003423700000000 ] - [ -0.0000605600000000, -0.0000298900000000, 0.0000872900000000 ] - [ -0.0001642600000000, 0.0000000000000000, 0.0001435700000000 ] - [ -0.0000650200000000, 0.0000000000000000, 0.0001126900000000 ] - [ -0.0001739200000000, -0.0001381500000000, 0.0003423700000000 ] - [ -0.0000605600000000, 0.0000298900000000, 0.0000872900000000 ] - [ -0.0018623800000000, 0.0000000000000000, 0.0001248700000000 ] - [ 0.0016573300000000, 0.0000000000000000, 0.0006052200000000 ] - [ 0.0001541800000000, -0.0009426400000000, 0.0005255600000000 ] - [ 0.0014711600000000, 0.0001281000000000, 0.0005703300000000 ] - [ 0.0010483600000000, 0.0000000000000000, 0.0005354000000000 ] - [ 0.0013110800000000, 0.0000000000000000, 0.0005913200000000 ] - [ 0.0001541800000000, 0.0009426400000000, 0.0005255600000000 ] - [ 0.0014711600000000, -0.0001281000000000, 0.0005703300000000 ] - [ -0.0010607700000000, -0.0001126600000000, -0.0005485300000000 ] - [ -0.0012293800000000, 0.0001146900000000, -0.0001889800000000 ] - [ -0.0010607700000000, 0.0001126600000000, -0.0005485300000000 ] - [ -0.0012293800000000, -0.0001146900000000, -0.0001889800000000 ] - [ -0.0011585300000000, 0.0000256100000000, -0.0005270200000000 ] - [ -0.0012572900000000, -0.0001223600000000, -0.0004817600000000 ] - [ -0.0011585300000000, -0.0000256100000000, -0.0005270200000000 ] - [ -0.0012572900000000, 0.0001223600000000, -0.0004817600000000 ] - [ -0.0025595700000000, 0.0000000000000000, 0.0052510500000000 ] - [ -0.0002977800000000, 0.0000000000000000, -0.0002854800000000 ] - [ 0.0003213400000000, -0.0002212400000000, -0.0000113500000000 ] - [ -0.0002196800000000, 0.0000399900000000, -0.0003020600000000 ] - [ 0.0000349300000000, 0.0000000000000000, -0.0002289200000000 ] - [ -0.0000989200000000, 0.0000000000000000, -0.0002954700000000 ] - [ 0.0003213400000000, 0.0002212400000000, -0.0000113500000000 ] - [ -0.0002196800000000, -0.0000399900000000, -0.0003020600000000 ] - [ 0.0000664500000000, 0.0003213500000000, -0.0011058700000000 ] - [ 0.0000556400000000, -0.0000411500000000, -0.0003958100000000 ] - [ 0.0000664500000000, -0.0003213500000000, -0.0011058700000000 ] - [ 0.0000556400000000, 0.0000411500000000, -0.0003958100000000 ] - [ 0.0001796200000000, -0.0000400500000000, -0.0004415900000000 ] - [ 0.0000788100000000, 0.0000105200000000, -0.0004275400000000 ] - [ 0.0001796200000000, 0.0000400500000000, -0.0004415900000000 ] - [ 0.0000788100000000, -0.0000105200000000, -0.0004275400000000 ] - [ 0.0005749800000000, -0.0007082700000000, -0.0002129700000000 ] - [ 0.0004067300000000, 0.0000236400000000, 0.0001260600000000 ] - [ 0.0005749800000000, 0.0007082700000000, -0.0002129700000000 ] - [ 0.0004067300000000, -0.0000236400000000, 0.0001260600000000 ] - [ 0.0005145300000000, 0.0000761000000000, 0.0001020600000000 ] - [ 0.0004370000000000, -0.0000080200000000, 0.0001274400000000 ] - [ 0.0005145300000000, -0.0000761000000000, 0.0001020600000000 ] - [ 0.0004370000000000, 0.0000080200000000, 0.0001274400000000 ] - [ 0.0237249400000000, 0.0000000000000000, -0.0026114200000000 ] - [ -0.0001173800000000, 0.0000000000000000, -0.0005854700000000 ] - [ 0.0003651700000000, -0.0000451200000000, -0.0003866700000000 ] - [ -0.0000619900000000, 0.0000000800000000, -0.0005710700000000 ] - [ 0.0000892600000000, 0.0000000000000000, -0.0005130500000000 ] - [ -0.0000251600000000, 0.0000000000000000, -0.0005793600000000 ] - [ 0.0003651700000000, 0.0000451200000000, -0.0003866700000000 ] - [ -0.0000619900000000, -0.0000000800000000, -0.0005710700000000 ] - [ 0.0003455100000000, 0.0000000000000000, 0.0001119200000000 ] - [ 0.0000982000000000, 0.0000000000000000, 0.0002607900000000 ] - [ 0.0003049100000000, 0.0000591800000000, 0.0001414900000000 ] - [ 0.0001363200000000, -0.0000339300000000, 0.0002320000000000 ] - [ 0.0002715000000000, 0.0000000000000000, 0.0001919200000000 ] - [ 0.0001567900000000, 0.0000000000000000, 0.0002220100000000 ] - [ 0.0003049100000000, -0.0000591800000000, 0.0001414900000000 ] - [ 0.0001363200000000, 0.0000339300000000, 0.0002320000000000 ] - [ -0.0003932600000000, 0.0000209800000000, -0.0001360600000000 ] - [ -0.0015082700000000, -0.0024901100000000, -0.0019418800000000 ] - [ -0.0003932600000000, -0.0000209800000000, -0.0001360600000000 ] - [ -0.0015082700000000, 0.0024901100000000, -0.0019418800000000 ] - [ -0.0002473200000000, -0.0000152000000000, -0.0002108100000000 ] - [ -0.0002031500000000, 0.0000989300000000, -0.0002019200000000 ] - [ -0.0002473200000000, 0.0000152000000000, -0.0002108100000000 ] - [ -0.0002031500000000, -0.0000989300000000, -0.0002019200000000 ] - [ -0.0000539100000000, 0.0000279900000000, 0.0004557900000000 ] - [ 0.0000163200000000, 0.0000073600000000, 0.0004803200000000 ] - [ -0.0000539100000000, -0.0000279900000000, 0.0004557900000000 ] - [ 0.0000163200000000, -0.0000073600000000, 0.0004803200000000 ] - [ -0.0000393200000000, -0.0000459200000000, 0.0004825100000000 ] - [ -0.0000245600000000, 0.0000079000000000, 0.0005464400000000 ] - [ -0.0000393200000000, 0.0000459200000000, 0.0004825100000000 ] - [ -0.0000245600000000, -0.0000079000000000, 0.0005464400000000 ] - [ -0.0005247300000000, 0.0000000000000000, -0.0000788500000000 ] - [ -0.0005909600000000, 0.0000000000000000, -0.0004535700000000 ] - [ -0.0004859800000000, -0.0000273300000000, -0.0001403400000000 ] - [ -0.0004085500000000, 0.0001302200000000, -0.0003384100000000 ] - [ -0.0004796300000000, 0.0000000000000000, -0.0001402600000000 ] - [ -0.0004543300000000, 0.0000000000000000, -0.0001331900000000 ] - [ -0.0004859800000000, 0.0000273300000000, -0.0001403400000000 ] - [ -0.0004085500000000, -0.0001302200000000, -0.0003384100000000 ] - [ -0.0006539500000000, 0.0000000000000000, 0.0000129500000000 ] - [ -0.0022537600000000, 0.0000000000000000, 0.0009696800000000 ] - [ -0.0003990700000000, -0.0006861600000000, -0.0000525800000000 ] - [ -0.0001615500000000, 0.0000590200000000, 0.0004773000000000 ] - [ -0.0000926900000000, 0.0000000000000000, 0.0004395400000000 ] - [ -0.0001338300000000, 0.0000000000000000, 0.0004286900000000 ] - [ -0.0003990700000000, 0.0006861600000000, -0.0000525800000000 ] - [ -0.0001615500000000, -0.0000590200000000, 0.0004773000000000 ] - [ 0.0000423700000000, 0.0000304800000000, 0.0002335400000000 ] - [ -0.0000245500000000, -0.0000327200000000, 0.0002167300000000 ] - [ 0.0000423700000000, -0.0000304800000000, 0.0002335400000000 ] - [ -0.0000245500000000, 0.0000327200000000, 0.0002167300000000 ] - [ 0.0000618500000000, -0.0000219800000000, 0.0002575100000000 ] - [ 0.0000003300000000, 0.0000280700000000, 0.0002487300000000 ] - [ 0.0000618500000000, 0.0000219800000000, 0.0002575100000000 ] - [ 0.0000003300000000, -0.0000280700000000, 0.0002487300000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032082000000000, 0.0035117200000000, 0.0012980800000000 ] - [ -0.0000680600000000, 0.0001522400000000, -0.0000099500000000 ] - [ 0.0035646400000000, 0.0036056100000000, -0.0015431200000000 ] - [ 0.0002837700000000, 0.0001527400000000, -0.0002259000000000 ] - [ 0.0000088300000000, -0.0006035100000000, -0.0000910700000000 ] - [ 0.0001485000000000, -0.0001523700000000, -0.0001360400000000 ] - [ 0.0002094500000000, -0.0006028500000000, -0.0001452200000000 ] - [ 0.0000692400000000, -0.0001519400000000, -0.0001031600000000 ] - [ -0.0001076400000000, 0.0005135400000000, 0.0001184000000000 ] - [ -0.0001084700000000, 0.0001419600000000, 0.0001209400000000 ] - [ -0.0002106800000000, -0.0001227500000000, -0.0001673300000000 ] - [ -0.0000735700000000, -0.0000061400000000, 0.0000796900000000 ] - [ -0.0001087000000000, -0.0002540800000000, 0.0001181000000000 ] - [ -0.0001090600000000, -0.0001363700000000, 0.0001187000000000 ] - [ -0.0000059000000000, -0.0001228800000000, 0.0004055100000000 ] - [ -0.0001435500000000, -0.0000056600000000, 0.0001601900000000 ] - [ 0.0011864600000000, 0.0033085200000000, 0.0006287700000000 ] - [ 0.0011930400000000, 0.0002882000000000, 0.0005871300000000 ] - [ 0.0011109700000000, -0.0006971100000000, 0.0015135900000000 ] - [ 0.0011988300000000, -0.0000319300000000, 0.0006729800000000 ] - [ 0.0012021700000000, -0.0004671200000000, 0.0005965400000000 ] - [ 0.0011982100000000, -0.0002154200000000, 0.0005936500000000 ] - [ 0.0012742500000000, -0.0006916300000000, -0.0003215700000000 ] - [ 0.0011787900000000, -0.0000281300000000, 0.0005105300000000 ] - [ -0.0011044100000000, 0.0001246400000000, -0.0005687300000000 ] - [ -0.0012065300000000, 0.0002344900000000, -0.0006548400000000 ] - [ -0.0012756400000000, 0.0001165900000000, -0.0006249200000000 ] - [ -0.0011730500000000, 0.0002260900000000, -0.0005418600000000 ] - [ -0.0012695800000000, -0.0001122400000000, -0.0006398500000000 ] - [ -0.0011916200000000, -0.0002220300000000, -0.0005134800000000 ] - [ -0.0011262200000000, -0.0001027500000000, -0.0005433300000000 ] - [ -0.0011956000000000, -0.0002381200000000, -0.0006658000000000 ] - [ -0.0000507800000000, -0.0016635300000000, -0.0002708800000000 ] - [ -0.0000367600000000, -0.0001056000000000, -0.0002829900000000 ] - [ -0.0000145800000000, 0.0002511800000000, -0.0005143600000000 ] - [ -0.0001176000000000, 0.0000251100000000, -0.0002919400000000 ] - [ -0.0000368200000000, 0.0001375000000000, -0.0002846300000000 ] - [ -0.0000356600000000, 0.0000547800000000, -0.0002847900000000 ] - [ -0.0000595300000000, 0.0002511200000000, -0.0000558400000000 ] - [ 0.0000435900000000, 0.0000250800000000, -0.0002742500000000 ] - [ -0.0004110300000000, 0.0003344800000000, -0.0015139800000000 ] - [ 0.0001077900000000, -0.0000484700000000, -0.0004428000000000 ] - [ 0.0006401800000000, 0.0003407900000000, 0.0006749700000000 ] - [ 0.0001132300000000, -0.0000487000000000, -0.0004097500000000 ] - [ 0.0001251800000000, 0.0001282500000000, -0.0003506700000000 ] - [ 0.0001098200000000, 0.0000442700000000, -0.0004117500000000 ] - [ 0.0000950200000000, 0.0001287300000000, -0.0005000400000000 ] - [ 0.0001107300000000, 0.0000441200000000, -0.0004403200000000 ] - [ 0.0005803300000000, -0.0003832500000000, 0.0002042100000000 ] - [ 0.0004527400000000, -0.0000563700000000, 0.0001347700000000 ] - [ 0.0003561200000000, -0.0003886400000000, 0.0000579500000000 ] - [ 0.0004828300000000, -0.0000563400000000, 0.0001244200000000 ] - [ 0.0004539700000000, 0.0001871300000000, 0.0000634200000000 ] - [ 0.0004719500000000, 0.0000562800000000, 0.0001247900000000 ] - [ 0.0004819900000000, 0.0001872600000000, 0.0001962700000000 ] - [ 0.0004643200000000, 0.0000558800000000, 0.0001353000000000 ] - [ -0.0001142200000000, -0.0127153800000000, -0.0006057100000000 ] - [ 0.0000065900000000, -0.0000524500000000, -0.0005629200000000 ] - [ -0.0000370900000000, 0.0006177000000000, -0.0008439500000000 ] - [ 0.0000057100000000, 0.0000005000000000, -0.0005643100000000 ] - [ 0.0000065400000000, 0.0001881200000000, -0.0005657000000000 ] - [ 0.0000070000000000, 0.0000522900000000, -0.0005648400000000 ] - [ 0.0000500200000000, 0.0006054600000000, -0.0002872100000000 ] - [ 0.0000073100000000, 0.0000008000000000, -0.0005638600000000 ] - [ 0.0002061300000000, -0.0001452200000000, 0.0002191700000000 ] - [ 0.0002058600000000, -0.0000937800000000, 0.0002189400000000 ] - [ 0.0001689100000000, 0.0000064500000000, 0.0002273000000000 ] - [ 0.0002090100000000, -0.0000016000000000, 0.0002169700000000 ] - [ 0.0002062000000000, 0.0001465000000000, 0.0002183900000000 ] - [ 0.0002061100000000, 0.0000949600000000, 0.0002180900000000 ] - [ 0.0002438300000000, 0.0000068000000000, 0.0002100400000000 ] - [ 0.0002024100000000, -0.0000005700000000, 0.0002205200000000 ] - [ -0.0003514700000000, -0.0000877600000000, -0.0001540900000000 ] - [ 0.0014183900000000, 0.0014058100000000, 0.0015198400000000 ] - [ -0.0000601500000000, -0.0000879600000000, -0.0002835500000000 ] - [ -0.0018543200000000, 0.0014131600000000, -0.0019778800000000 ] - [ -0.0001468100000000, 0.0000799000000000, -0.0002428800000000 ] - [ -0.0002505400000000, 0.0002513300000000, -0.0002447900000000 ] - [ -0.0002649000000000, 0.0000800200000000, -0.0001943900000000 ] - [ -0.0001624900000000, 0.0002513000000000, -0.0001920100000000 ] - [ -0.0000348300000000, -0.0000648900000000, 0.0005294300000000 ] - [ -0.0000157000000000, -0.0000424400000000, 0.0005918700000000 ] - [ 0.0000219900000000, -0.0000649600000000, 0.0005999900000000 ] - [ 0.0000012700000000, -0.0000417000000000, 0.0005413100000000 ] - [ 0.0000399100000000, 0.0000807600000000, 0.0006382600000000 ] - [ -0.0000138900000000, 0.0000329000000000, 0.0005583400000000 ] - [ -0.0000519700000000, 0.0000805200000000, 0.0004906000000000 ] - [ 0.0000017000000000, 0.0000332400000000, 0.0005718700000000 ] - [ -0.0004688600000000, -0.0000710300000000, -0.0001302500000000 ] - [ -0.0004648200000000, -0.0000071100000000, -0.0001251500000000 ] - [ -0.0004654000000000, 0.0000019600000000, -0.0001568500000000 ] - [ -0.0004730800000000, 0.0000533000000000, -0.0003360500000000 ] - [ -0.0004680600000000, 0.0000683400000000, -0.0001304900000000 ] - [ -0.0004676600000000, 0.0001115400000000, -0.0001294800000000 ] - [ -0.0004721200000000, 0.0000027800000000, -0.0001040600000000 ] - [ -0.0004623000000000, 0.0000538900000000, 0.0000755000000000 ] - [ -0.0001090900000000, -0.0007886500000000, 0.0004261600000000 ] - [ -0.0001077200000000, -0.0002148000000000, 0.0004243600000000 ] - [ 0.0002012400000000, 0.0007532900000000, 0.0009254100000000 ] - [ -0.0001724500000000, 0.0000157000000000, 0.0004574200000000 ] - [ -0.0001097000000000, 0.0002230700000000, 0.0004256900000000 ] - [ -0.0001104200000000, 0.0000759400000000, 0.0004252600000000 ] - [ -0.0004201300000000, 0.0007491200000000, -0.0000711900000000 ] - [ -0.0000491700000000, 0.0000159900000000, 0.0003932200000000 ] - [ -0.0000369400000000, -0.0000573800000000, 0.0002340700000000 ] - [ 0.0000664100000000, -0.0000384600000000, 0.0002930700000000 ] - [ 0.0001106900000000, -0.0000573800000000, 0.0003356600000000 ] - [ 0.0000076400000000, -0.0000391000000000, 0.0002759000000000 ] - [ 0.0000593000000000, 0.0000565000000000, 0.0003119100000000 ] - [ 0.0000105400000000, 0.0000464400000000, 0.0002720400000000 ] - [ 0.0000132800000000, 0.0000573900000000, 0.0002570900000000 ] - [ 0.0000645900000000, 0.0000465000000000, 0.0002941800000000 ]- atom: 57 displacement: [ -0.0000156303623370, 0.0000000000000000, 0.0099999877845812 ] forces: - [ -0.0024317100000000, 0.0024193800000000, 0.0017110900000000 ] - [ -0.0000074300000000, 0.0001821500000000, 0.0001621100000000 ] - [ -0.0024317100000000, -0.0024193800000000, 0.0017110900000000 ] - [ -0.0000074300000000, -0.0001821500000000, 0.0001621100000000 ] - [ 0.0001168400000000, -0.0001263800000000, 0.0000274700000000 ] - [ 0.0000697200000000, 0.0000144800000000, -0.0000949300000000 ] - [ 0.0001168400000000, 0.0001263800000000, 0.0000274700000000 ] - [ 0.0000697200000000, -0.0000144800000000, -0.0000949300000000 ] - [ -0.0005112700000000, 0.0000000000000000, -0.0006126800000000 ] - [ -0.0000829400000000, 0.0000000000000000, -0.0002268800000000 ] - [ -0.0003426600000000, -0.0003928600000000, -0.0001583500000000 ] - [ -0.0001224600000000, -0.0000157600000000, 0.0000448900000000 ] - [ -0.0000992700000000, 0.0000000000000000, 0.0000646700000000 ] - [ -0.0001349500000000, 0.0000000000000000, 0.0000977200000000 ] - [ -0.0003426600000000, 0.0003928600000000, -0.0001583500000000 ] - [ -0.0001224600000000, 0.0000157600000000, 0.0000448900000000 ] - [ 0.0039279800000000, 0.0000000000000000, 0.0298503800000000 ] - [ 0.0011542000000000, 0.0000000000000000, 0.0007637200000000 ] - [ 0.0016146600000000, 0.0010737400000000, 0.0012828400000000 ] - [ 0.0010960200000000, 0.0000457200000000, 0.0006142500000000 ] - [ 0.0012889200000000, 0.0000000000000000, 0.0007447100000000 ] - [ 0.0011360200000000, 0.0000000000000000, 0.0005969000000000 ] - [ 0.0016146600000000, -0.0010737400000000, 0.0012828400000000 ] - [ 0.0010960200000000, -0.0000457200000000, 0.0006142500000000 ] - [ -0.0012912900000000, -0.0001087600000000, -0.0008957200000000 ] - [ -0.0012580900000000, -0.0004968600000000, -0.0017201800000000 ] - [ -0.0012912900000000, 0.0001087600000000, -0.0008957200000000 ] - [ -0.0012580900000000, 0.0004968600000000, -0.0017201800000000 ] - [ -0.0012591100000000, 0.0000111800000000, -0.0007108200000000 ] - [ -0.0011623000000000, 0.0001486300000000, -0.0007291000000000 ] - [ -0.0012591100000000, -0.0000111800000000, -0.0007108200000000 ] - [ -0.0011623000000000, -0.0001486300000000, -0.0007291000000000 ] - [ -0.0060887300000000, 0.0000000000000000, 0.0033694900000000 ] - [ 0.0001113700000000, 0.0000000000000000, -0.0003650700000000 ] - [ -0.0002227800000000, -0.0000046000000000, -0.0006230600000000 ] - [ 0.0000634200000000, -0.0000198900000000, -0.0003210600000000 ] - [ -0.0000775100000000, 0.0000000000000000, -0.0003562300000000 ] - [ -0.0000028200000000, 0.0000000000000000, -0.0002930700000000 ] - [ -0.0002227800000000, 0.0000046000000000, -0.0006230600000000 ] - [ 0.0000634200000000, 0.0000198900000000, -0.0003210600000000 ] - [ 0.0011766200000000, -0.0011858000000000, 0.0012194800000000 ] - [ 0.0001150100000000, -0.0000459400000000, -0.0003806000000000 ] - [ 0.0011766200000000, 0.0011858000000000, 0.0012194800000000 ] - [ 0.0001150100000000, 0.0000459400000000, -0.0003806000000000 ] - [ 0.0000770400000000, 0.0000832300000000, -0.0004215300000000 ] - [ 0.0001303400000000, 0.0000014000000000, -0.0004218500000000 ] - [ 0.0000770400000000, -0.0000832300000000, -0.0004215300000000 ] - [ 0.0001303400000000, -0.0000014000000000, -0.0004218500000000 ] - [ 0.0003434200000000, 0.0013466000000000, 0.0007749400000000 ] - [ 0.0004983900000000, 0.0000181700000000, 0.0001442900000000 ] - [ 0.0003434200000000, -0.0013466000000000, 0.0007749400000000 ] - [ 0.0004983900000000, -0.0000181700000000, 0.0001442900000000 ] - [ 0.0004583800000000, -0.0000822300000000, 0.0001487200000000 ] - [ 0.0004928900000000, -0.0000141000000000, 0.0001507700000000 ] - [ 0.0004583800000000, 0.0000822300000000, 0.0001487200000000 ] - [ 0.0004928900000000, 0.0000141000000000, 0.0001507700000000 ] - [ 0.0023973400000000, 0.0000000000000000, -0.0431229200000000 ] - [ 0.0000308200000000, 0.0000000000000000, -0.0007328200000000 ] - [ -0.0001641300000000, 0.0002761900000000, -0.0010635800000000 ] - [ 0.0000164200000000, 0.0000003500000000, -0.0006129400000000 ] - [ -0.0000415100000000, 0.0000000000000000, -0.0006507700000000 ] - [ 0.0000246300000000, 0.0000000000000000, -0.0005696100000000 ] - [ -0.0001641300000000, -0.0002761900000000, -0.0010635800000000 ] - [ 0.0000164200000000, -0.0000003500000000, -0.0006129400000000 ] - [ -0.0000370000000000, 0.0000000000000000, 0.0004166100000000 ] - [ 0.0002200600000000, 0.0000000000000000, 0.0002688100000000 ] - [ 0.0000694700000000, -0.0001583800000000, 0.0003798500000000 ] - [ 0.0002408500000000, -0.0000039100000000, 0.0002343700000000 ] - [ 0.0001435400000000, 0.0000000000000000, 0.0002584800000000 ] - [ 0.0002400200000000, 0.0000000000000000, 0.0002358900000000 ] - [ 0.0000694700000000, 0.0001583800000000, 0.0003798500000000 ] - [ 0.0002408500000000, 0.0000039100000000, 0.0002343700000000 ] - [ -0.0001652000000000, 0.0000231900000000, -0.0002399300000000 ] - [ 0.0014701600000000, 0.0022700700000000, 0.0002613500000000 ] - [ -0.0001652000000000, -0.0000231900000000, -0.0002399300000000 ] - [ 0.0014701600000000, -0.0022700700000000, 0.0002613500000000 ] - [ -0.0001772300000000, -0.0000099100000000, -0.0002364700000000 ] - [ -0.0001950500000000, -0.0000912100000000, -0.0002757100000000 ] - [ -0.0001772300000000, 0.0000099100000000, -0.0002364700000000 ] - [ -0.0001950500000000, 0.0000912100000000, -0.0002757100000000 ] - [ 0.0000981300000000, -0.0000354800000000, 0.0007698900000000 ] - [ 0.0000747800000000, 0.0000243700000000, 0.0008037400000000 ] - [ 0.0000981300000000, 0.0000354800000000, 0.0007698900000000 ] - [ 0.0000747800000000, -0.0000243700000000, 0.0008037400000000 ] - [ 0.0000714300000000, 0.0000745300000000, 0.0006542200000000 ] - [ 0.0000085600000000, -0.0000065000000000, 0.0006115600000000 ] - [ 0.0000714300000000, -0.0000745300000000, 0.0006542200000000 ] - [ 0.0000085600000000, 0.0000065000000000, 0.0006115600000000 ] - [ -0.0005132700000000, 0.0000000000000000, -0.0000237700000000 ] - [ 0.0007155400000000, 0.0000000000000000, 0.0017247800000000 ] - [ -0.0004577200000000, -0.0000043000000000, -0.0001033000000000 ] - [ -0.0004901300000000, -0.0001552900000000, -0.0000267800000000 ] - [ -0.0004603100000000, 0.0000000000000000, -0.0001162800000000 ] - [ -0.0004805900000000, 0.0000000000000000, -0.0001335400000000 ] - [ -0.0004577200000000, 0.0000043000000000, -0.0001033000000000 ] - [ -0.0004901300000000, 0.0001552900000000, -0.0000267800000000 ] - [ 0.0006071900000000, 0.0000000000000000, 0.0004824000000000 ] - [ -0.0009435700000000, 0.0000000000000000, 0.0004034200000000 ] - [ 0.0000132100000000, 0.0002668000000000, 0.0005132100000000 ] - [ -0.0000812900000000, -0.0000144200000000, 0.0003660600000000 ] - [ -0.0001034000000000, 0.0000000000000000, 0.0004136400000000 ] - [ -0.0001001100000000, 0.0000000000000000, 0.0004216900000000 ] - [ 0.0000132100000000, -0.0002668000000000, 0.0005132100000000 ] - [ -0.0000812900000000, 0.0000144200000000, 0.0003660600000000 ] - [ 0.0000961400000000, -0.0000103900000000, 0.0004961100000000 ] - [ 0.0001549100000000, 0.0001250300000000, 0.0005140900000000 ] - [ 0.0000961400000000, 0.0000103900000000, 0.0004961100000000 ] - [ 0.0001549100000000, -0.0001250300000000, 0.0005140900000000 ] - [ 0.0000380400000000, 0.0000329100000000, 0.0003575000000000 ] - [ 0.0000635500000000, -0.0000287600000000, 0.0003382800000000 ] - [ 0.0000380400000000, -0.0000329100000000, 0.0003575000000000 ] - [ 0.0000635500000000, 0.0000287600000000, 0.0003382800000000 ]- atom: 57 displacement: [ 0.0000156303623370, 0.0000000000000000, -0.0099999877845812 ] forces: - [ 0.0026447500000000, -0.0024249500000000, -0.0019026200000000 ] - [ 0.0002254600000000, -0.0001824000000000, -0.0003825400000000 ] - [ 0.0026447500000000, 0.0024249500000000, -0.0019026200000000 ] - [ 0.0002254600000000, 0.0001824000000000, -0.0003825400000000 ] - [ 0.0000983000000000, 0.0001293700000000, -0.0002491300000000 ] - [ 0.0001464300000000, -0.0000145800000000, -0.0001274400000000 ] - [ 0.0000983000000000, -0.0001293700000000, -0.0002491300000000 ] - [ 0.0001464300000000, 0.0000145800000000, -0.0001274400000000 ] - [ 0.0002944400000000, 0.0000000000000000, 0.0008374400000000 ] - [ -0.0001333500000000, 0.0000000000000000, 0.0004528200000000 ] - [ 0.0001244600000000, 0.0003907800000000, 0.0003854000000000 ] - [ -0.0000924700000000, 0.0000144800000000, 0.0001806400000000 ] - [ -0.0001168900000000, 0.0000000000000000, 0.0001577900000000 ] - [ -0.0000814900000000, 0.0000000000000000, 0.0001243100000000 ] - [ 0.0001244600000000, -0.0003907800000000, 0.0003854000000000 ] - [ -0.0000924700000000, -0.0000144800000000, 0.0001806400000000 ] - [ -0.0017977500000000, 0.0000000000000000, -0.0299078500000000 ] - [ 0.0012442400000000, 0.0000000000000000, 0.0004075700000000 ] - [ 0.0007773400000000, -0.0010879300000000, -0.0001017800000000 ] - [ 0.0013004100000000, -0.0000481900000000, 0.0005715900000000 ] - [ 0.0011159800000000, 0.0000000000000000, 0.0004510000000000 ] - [ 0.0012615100000000, 0.0000000000000000, 0.0005901900000000 ] - [ 0.0007773400000000, 0.0010879300000000, -0.0001017800000000 ] - [ 0.0013004100000000, 0.0000481900000000, 0.0005715900000000 ] - [ -0.0011025400000000, 0.0001148400000000, -0.0003026100000000 ] - [ -0.0011278400000000, 0.0005113800000000, 0.0005408300000000 ] - [ -0.0011025400000000, -0.0001148400000000, -0.0003026100000000 ] - [ -0.0011278400000000, -0.0005113800000000, 0.0005408300000000 ] - [ -0.0011461800000000, -0.0000220800000000, -0.0004765000000000 ] - [ -0.0012327900000000, -0.0001350500000000, -0.0004506700000000 ] - [ -0.0011461800000000, 0.0000220800000000, -0.0004765000000000 ] - [ -0.0012327900000000, 0.0001350500000000, -0.0004506700000000 ] - [ 0.0061013400000000, 0.0000000000000000, -0.0039711300000000 ] - [ -0.0001838000000000, 0.0000000000000000, -0.0001976600000000 ] - [ 0.0001505100000000, 0.0000023000000000, 0.0000652000000000 ] - [ -0.0001379300000000, 0.0000195900000000, -0.0002399100000000 ] - [ 0.0000034900000000, 0.0000000000000000, -0.0002046600000000 ] - [ -0.0000696400000000, 0.0000000000000000, -0.0002670800000000 ] - [ 0.0001505100000000, -0.0000023000000000, 0.0000652000000000 ] - [ -0.0001379300000000, -0.0000195900000000, -0.0002399100000000 ] - [ -0.0009138000000000, 0.0011624200000000, -0.0020546500000000 ] - [ 0.0001281600000000, 0.0000462200000000, -0.0004767000000000 ] - [ -0.0009138000000000, -0.0011624200000000, -0.0020546500000000 ] - [ 0.0001281600000000, -0.0000462200000000, -0.0004767000000000 ] - [ 0.0001677200000000, -0.0000832200000000, -0.0004371400000000 ] - [ 0.0001139200000000, -0.0000011500000000, -0.0004358500000000 ] - [ 0.0001677200000000, 0.0000832200000000, -0.0004371400000000 ] - [ 0.0001139200000000, 0.0000011500000000, -0.0004358500000000 ] - [ 0.0006031000000000, -0.0013567100000000, -0.0005141200000000 ] - [ 0.0004453000000000, -0.0000186200000000, 0.0001191700000000 ] - [ 0.0006031000000000, 0.0013567100000000, -0.0005141200000000 ] - [ 0.0004453000000000, 0.0000186200000000, 0.0001191700000000 ] - [ 0.0004852000000000, 0.0000825900000000, 0.0001144800000000 ] - [ 0.0004510900000000, 0.0000132300000000, 0.0001124800000000 ] - [ 0.0004852000000000, -0.0000825900000000, 0.0001144800000000 ] - [ 0.0004510900000000, -0.0000132300000000, 0.0001124800000000 ] - [ -0.0021852800000000, 0.0000000000000000, 0.0432159000000000 ] - [ 0.0000126500000000, 0.0000000000000000, -0.0004021600000000 ] - [ 0.0002096800000000, -0.0002819400000000, -0.0000683800000000 ] - [ 0.0000260500000000, -0.0000003400000000, -0.0005214000000000 ] - [ 0.0000846700000000, 0.0000000000000000, -0.0004823700000000 ] - [ 0.0000192400000000, 0.0000000000000000, -0.0005650100000000 ] - [ 0.0002096800000000, 0.0002819400000000, -0.0000683800000000 ] - [ 0.0000260500000000, 0.0000003400000000, -0.0005214000000000 ] - [ 0.0004501200000000, 0.0000000000000000, 0.0000263300000000 ] - [ 0.0001935500000000, 0.0000000000000000, 0.0001739800000000 ] - [ 0.0003423800000000, 0.0001603000000000, 0.0000647100000000 ] - [ 0.0001716900000000, 0.0000035600000000, 0.0002097700000000 ] - [ 0.0002677200000000, 0.0000000000000000, 0.0001865800000000 ] - [ 0.0001712500000000, 0.0000000000000000, 0.0002083300000000 ] - [ 0.0003423800000000, -0.0001603000000000, 0.0000647100000000 ] - [ 0.0001716900000000, -0.0000035600000000, 0.0002097700000000 ] - [ -0.0002494200000000, -0.0000231700000000, -0.0002041600000000 ] - [ -0.0018929100000000, -0.0022868500000000, -0.0007058800000000 ] - [ -0.0002494200000000, 0.0000231700000000, -0.0002041600000000 ] - [ -0.0018929100000000, 0.0022868500000000, -0.0007058800000000 ] - [ -0.0002359100000000, 0.0000091500000000, -0.0002070800000000 ] - [ -0.0002170200000000, 0.0000916300000000, -0.0001686200000000 ] - [ -0.0002359100000000, -0.0000091500000000, -0.0002070800000000 ] - [ -0.0002170200000000, -0.0000916300000000, -0.0001686200000000 ] - [ -0.0001414100000000, 0.0000364000000000, 0.0003638000000000 ] - [ -0.0001169600000000, -0.0000240100000000, 0.0003294500000000 ] - [ -0.0001414100000000, -0.0000364000000000, 0.0003638000000000 ] - [ -0.0001169600000000, 0.0000240100000000, 0.0003294500000000 ] - [ -0.0001149400000000, -0.0000739500000000, 0.0004780200000000 ] - [ -0.0000521800000000, 0.0000068200000000, 0.0005238800000000 ] - [ -0.0001149400000000, 0.0000739500000000, 0.0004780200000000 ] - [ -0.0000521800000000, -0.0000068200000000, 0.0005238800000000 ] - [ -0.0004298500000000, 0.0000000000000000, -0.0002397200000000 ] - [ -0.0016721600000000, 0.0000000000000000, -0.0020095500000000 ] - [ -0.0004848600000000, 0.0000039100000000, -0.0001604100000000 ] - [ -0.0004538800000000, 0.0001561700000000, -0.0002368200000000 ] - [ -0.0004829700000000, 0.0000000000000000, -0.0001488900000000 ] - [ -0.0004623500000000, 0.0000000000000000, -0.0001302600000000 ] - [ -0.0004848600000000, -0.0000039100000000, -0.0001604100000000 ] - [ -0.0004538800000000, -0.0001561700000000, -0.0002368200000000 ] - [ -0.0008532800000000, 0.0000000000000000, 0.0003706800000000 ] - [ 0.0007017900000000, 0.0000000000000000, 0.0004496800000000 ] - [ -0.0002608700000000, -0.0002757100000000, 0.0003369200000000 ] - [ -0.0001631300000000, 0.0000145400000000, 0.0004902900000000 ] - [ -0.0001403800000000, 0.0000000000000000, 0.0004430400000000 ] - [ -0.0001448200000000, 0.0000000000000000, 0.0004345100000000 ] - [ -0.0002608700000000, 0.0002757100000000, 0.0003369200000000 ] - [ -0.0001631300000000, -0.0000145400000000, 0.0004902900000000 ] - [ -0.0000226100000000, 0.0000110900000000, 0.0000654500000000 ] - [ -0.0000817800000000, -0.0001262600000000, 0.0000443400000000 ] - [ -0.0000226100000000, -0.0000110900000000, 0.0000654500000000 ] - [ -0.0000817800000000, 0.0001262600000000, 0.0000443400000000 ] - [ 0.0000360700000000, -0.0000320200000000, 0.0002026400000000 ] - [ 0.0000094200000000, 0.0000284600000000, 0.0002234300000000 ] - [ 0.0000360700000000, 0.0000320200000000, 0.0002026400000000 ] - [ 0.0000094200000000, -0.0000284600000000, 0.0002234300000000 ]- atom: 65 displacement: [ 0.0099999025299815, 0.0000000000000000, 0.0000441519067385 ] forces: - [ 0.0001720300000000, 0.0000684800000000, 0.0003477400000000 ] - [ 0.0000050800000000, -0.0000402000000000, -0.0001472800000000 ] - [ 0.0001720300000000, -0.0000684800000000, 0.0003477400000000 ] - [ 0.0000050800000000, 0.0000402000000000, -0.0001472800000000 ] - [ 0.0001942700000000, -0.0001100900000000, -0.0000471100000000 ] - [ 0.0000298600000000, 0.0000368000000000, -0.0001509300000000 ] - [ 0.0001942700000000, 0.0001100900000000, -0.0000471100000000 ] - [ 0.0000298600000000, -0.0000368000000000, -0.0001509300000000 ] - [ -0.0019546600000000, 0.0000000000000000, 0.0013555900000000 ] - [ -0.0006937000000000, 0.0000000000000000, -0.0003613000000000 ] - [ -0.0001506700000000, -0.0006255400000000, 0.0001105700000000 ] - [ -0.0004036400000000, 0.0002801500000000, -0.0000357800000000 ] - [ -0.0000703200000000, 0.0000000000000000, 0.0001115900000000 ] - [ -0.0001864300000000, 0.0000000000000000, 0.0000743800000000 ] - [ -0.0001506700000000, 0.0006255400000000, 0.0001105700000000 ] - [ -0.0004036400000000, -0.0002801500000000, -0.0000357800000000 ] - [ 0.0022908300000000, 0.0000000000000000, 0.0011504900000000 ] - [ 0.0007998000000000, 0.0000000000000000, 0.0004064700000000 ] - [ 0.0017937300000000, -0.0001341700000000, 0.0008952500000000 ] - [ 0.0009549400000000, -0.0000328000000000, 0.0004686100000000 ] - [ 0.0013565500000000, 0.0000000000000000, 0.0006778500000000 ] - [ 0.0010877500000000, 0.0000000000000000, 0.0005434200000000 ] - [ 0.0017937300000000, 0.0001341700000000, 0.0008952500000000 ] - [ 0.0009549400000000, 0.0000328000000000, 0.0004686100000000 ] - [ -0.0020992500000000, 0.0000133700000000, -0.0008232000000000 ] - [ 0.0105846700000000, 0.0094510100000000, -0.0047371200000000 ] - [ -0.0020992500000000, -0.0000133700000000, -0.0008232000000000 ] - [ 0.0105846700000000, -0.0094510100000000, -0.0047371200000000 ] - [ -0.0013114300000000, -0.0001267900000000, -0.0005902300000000 ] - [ -0.0010149500000000, 0.0002941700000000, -0.0008087400000000 ] - [ -0.0013114300000000, 0.0001267900000000, -0.0005902300000000 ] - [ -0.0010149500000000, -0.0002941700000000, -0.0008087400000000 ] - [ -0.0002423300000000, 0.0000000000000000, -0.0004249200000000 ] - [ 0.0002262800000000, 0.0000000000000000, -0.0003057600000000 ] - [ -0.0001390000000000, 0.0000401000000000, -0.0003622200000000 ] - [ 0.0000952200000000, -0.0000032700000000, -0.0002703300000000 ] - [ -0.0000984300000000, 0.0000000000000000, -0.0003413900000000 ] - [ 0.0000285400000000, 0.0000000000000000, -0.0002656200000000 ] - [ -0.0001390000000000, -0.0000401000000000, -0.0003622200000000 ] - [ 0.0000952200000000, 0.0000032700000000, -0.0002703300000000 ] - [ 0.0004258400000000, -0.0007654700000000, -0.0012773900000000 ] - [ 0.0002240400000000, 0.0000281100000000, -0.0003397900000000 ] - [ 0.0004258400000000, 0.0007654700000000, -0.0012773900000000 ] - [ 0.0002240400000000, -0.0000281100000000, -0.0003397900000000 ] - [ 0.0000289500000000, 0.0000882900000000, -0.0004349900000000 ] - [ 0.0001663500000000, -0.0000436600000000, -0.0003916800000000 ] - [ 0.0000289500000000, -0.0000882900000000, -0.0004349900000000 ] - [ 0.0001663500000000, 0.0000436600000000, -0.0003916800000000 ] - [ -0.0001349200000000, -0.0003518800000000, 0.0004045500000000 ] - [ 0.0005537000000000, -0.0000128100000000, 0.0002306200000000 ] - [ -0.0001349200000000, 0.0003518800000000, 0.0004045500000000 ] - [ 0.0005537000000000, 0.0000128100000000, 0.0002306200000000 ] - [ 0.0004214900000000, -0.0000233000000000, 0.0000730700000000 ] - [ 0.0005074400000000, 0.0000223300000000, 0.0001522700000000 ] - [ 0.0004214900000000, 0.0000233000000000, 0.0000730700000000 ] - [ 0.0005074400000000, -0.0000223300000000, 0.0001522700000000 ] - [ -0.0001407300000000, 0.0000000000000000, -0.0007922500000000 ] - [ 0.0001085700000000, 0.0000000000000000, -0.0005378400000000 ] - [ -0.0000999000000000, 0.0000376300000000, -0.0006884500000000 ] - [ 0.0000691700000000, -0.0000031700000000, -0.0005178600000000 ] - [ -0.0000661000000000, 0.0000000000000000, -0.0006142500000000 ] - [ 0.0000478300000000, 0.0000000000000000, -0.0005173500000000 ] - [ -0.0000999000000000, -0.0000376300000000, -0.0006884500000000 ] - [ 0.0000691700000000, 0.0000031700000000, -0.0005178600000000 ] - [ -0.0283218400000000, 0.0000000000000000, 0.0097180500000000 ] - [ 0.0004377400000000, 0.0000000000000000, 0.0001149900000000 ] - [ -0.0004484600000000, -0.0004472900000000, 0.0004688300000000 ] - [ 0.0003868500000000, 0.0001219000000000, 0.0001735600000000 ] - [ 0.0000961400000000, 0.0000000000000000, 0.0002465400000000 ] - [ 0.0002884100000000, 0.0000000000000000, 0.0002007900000000 ] - [ -0.0004484600000000, 0.0004472900000000, 0.0004688300000000 ] - [ 0.0003868500000000, -0.0001219000000000, 0.0001735600000000 ] - [ -0.0001156700000000, -0.0000142400000000, -0.0002331100000000 ] - [ -0.0003932200000000, 0.0001004800000000, -0.0002339000000000 ] - [ -0.0001156700000000, 0.0000142400000000, -0.0002331100000000 ] - [ -0.0003932200000000, -0.0001004800000000, -0.0002339000000000 ] - [ -0.0001759400000000, 0.0000237400000000, -0.0002096300000000 ] - [ -0.0003137700000000, -0.0000321800000000, -0.0002790000000000 ] - [ -0.0001759400000000, -0.0000237400000000, -0.0002096300000000 ] - [ -0.0003137700000000, 0.0000321800000000, -0.0002790000000000 ] - [ 0.0001874100000000, -0.0001465800000000, 0.0005979300000000 ] - [ 0.0012999600000000, 0.0016359600000000, 0.0022312000000000 ] - [ 0.0001874100000000, 0.0001465800000000, 0.0005979300000000 ] - [ 0.0012999600000000, -0.0016359600000000, 0.0022312000000000 ] - [ 0.0000437300000000, 0.0000597400000000, 0.0005807800000000 ] - [ -0.0000013000000000, -0.0000446300000000, 0.0005651400000000 ] - [ 0.0000437300000000, -0.0000597400000000, 0.0005807800000000 ] - [ -0.0000013000000000, 0.0000446300000000, 0.0005651400000000 ] - [ -0.0003684200000000, 0.0000000000000000, -0.0000037800000000 ] - [ 0.0014689100000000, 0.0000000000000000, -0.0034242100000000 ] - [ -0.0003669500000000, 0.0001089000000000, -0.0000300900000000 ] - [ -0.0004300400000000, -0.0011762800000000, -0.0012214400000000 ] - [ -0.0004504000000000, 0.0000000000000000, -0.0001119000000000 ] - [ -0.0005093300000000, 0.0000000000000000, -0.0001521400000000 ] - [ -0.0003669500000000, -0.0001089000000000, -0.0000300900000000 ] - [ -0.0004300400000000, 0.0011762800000000, -0.0012214400000000 ] - [ -0.0000769700000000, 0.0000000000000000, -0.0000029200000000 ] - [ -0.0000290400000000, 0.0000000000000000, 0.0005564000000000 ] - [ -0.0000524100000000, 0.0001286900000000, 0.0003149200000000 ] - [ -0.0000351900000000, -0.0000463100000000, 0.0005280000000000 ] - [ -0.0001060200000000, 0.0000000000000000, 0.0004070200000000 ] - [ -0.0000783900000000, 0.0000000000000000, 0.0004506000000000 ] - [ -0.0000524100000000, -0.0001286900000000, 0.0003149200000000 ] - [ -0.0000351900000000, 0.0000463100000000, 0.0005280000000000 ] - [ 0.0014031500000000, -0.0007596800000000, 0.0004545100000000 ] - [ 0.0006433700000000, 0.0000880900000000, 0.0005096100000000 ] - [ 0.0014031500000000, 0.0007596800000000, 0.0004545100000000 ] - [ 0.0006433700000000, -0.0000880900000000, 0.0005096100000000 ] - [ 0.0000089800000000, 0.0000694600000000, 0.0003182300000000 ] - [ 0.0000643400000000, -0.0000615100000000, 0.0003255900000000 ] - [ 0.0000089800000000, -0.0000694600000000, 0.0003182300000000 ] - [ 0.0000643400000000, 0.0000615100000000, 0.0003255900000000 ]- atom: 65 displacement: [ -0.0099999025299815, 0.0000000000000000, -0.0000441519067385 ] forces: - [ 0.0000510700000000, -0.0000664900000000, -0.0005891500000000 ] - [ 0.0002193600000000, 0.0000394300000000, -0.0001015300000000 ] - [ 0.0000510700000000, 0.0000664900000000, -0.0005891500000000 ] - [ 0.0002193600000000, -0.0000394300000000, -0.0001015300000000 ] - [ 0.0000301100000000, 0.0001096600000000, -0.0002011400000000 ] - [ 0.0001947600000000, -0.0000379400000000, -0.0000995300000000 ] - [ 0.0000301100000000, -0.0001096600000000, -0.0002011400000000 ] - [ 0.0001947600000000, 0.0000379400000000, -0.0000995300000000 ] - [ 0.0017402100000000, 0.0000000000000000, -0.0011064900000000 ] - [ 0.0004655300000000, 0.0000000000000000, 0.0006130000000000 ] - [ -0.0000756800000000, 0.0006189500000000, 0.0001432400000000 ] - [ 0.0001766100000000, -0.0002774300000000, 0.0002865100000000 ] - [ -0.0001555000000000, 0.0000000000000000, 0.0001383100000000 ] - [ -0.0000389200000000, 0.0000000000000000, 0.0001757900000000 ] - [ -0.0000756800000000, -0.0006189500000000, 0.0001432400000000 ] - [ 0.0001766100000000, 0.0002774300000000, 0.0002865100000000 ] - [ 0.0000877600000000, 0.0000000000000000, 0.0000330300000000 ] - [ 0.0015987200000000, 0.0000000000000000, 0.0007580100000000 ] - [ 0.0005970800000000, 0.0001271000000000, 0.0002880800000000 ] - [ 0.0014385100000000, 0.0000300900000000, 0.0007029600000000 ] - [ 0.0010527300000000, 0.0000000000000000, 0.0005078800000000 ] - [ 0.0013126700000000, 0.0000000000000000, 0.0006365200000000 ] - [ 0.0005970800000000, -0.0001271000000000, 0.0002880800000000 ] - [ 0.0014385100000000, -0.0000300900000000, 0.0007029600000000 ] - [ -0.0003013800000000, -0.0000030200000000, -0.0003607900000000 ] - [ -0.0131345700000000, -0.0097642600000000, 0.0036690200000000 ] - [ -0.0003013800000000, 0.0000030200000000, -0.0003607900000000 ] - [ -0.0131345700000000, 0.0097642600000000, 0.0036690200000000 ] - [ -0.0010929900000000, 0.0001133600000000, -0.0005908300000000 ] - [ -0.0013852500000000, -0.0002786800000000, -0.0003610100000000 ] - [ -0.0010929900000000, -0.0001133600000000, -0.0005908300000000 ] - [ -0.0013852500000000, 0.0002786800000000, -0.0003610100000000 ] - [ 0.0001736400000000, 0.0000000000000000, -0.0001579700000000 ] - [ -0.0002888600000000, 0.0000000000000000, -0.0002781900000000 ] - [ 0.0000714500000000, -0.0000405900000000, -0.0002211000000000 ] - [ -0.0001595700000000, 0.0000037800000000, -0.0003102300000000 ] - [ 0.0000322600000000, 0.0000000000000000, -0.0002407200000000 ] - [ -0.0000931500000000, 0.0000000000000000, -0.0003141600000000 ] - [ 0.0000714500000000, 0.0000405900000000, -0.0002211000000000 ] - [ -0.0001595700000000, -0.0000037800000000, -0.0003102300000000 ] - [ -0.0002165200000000, 0.0007587100000000, 0.0004162900000000 ] - [ -0.0000120100000000, -0.0000280500000000, -0.0005131400000000 ] - [ -0.0002165200000000, -0.0007587100000000, 0.0004162900000000 ] - [ -0.0000120100000000, 0.0000280500000000, -0.0005131400000000 ] - [ 0.0001809000000000, -0.0000883700000000, -0.0004184200000000 ] - [ 0.0000458200000000, 0.0000429900000000, -0.0004618300000000 ] - [ 0.0001809000000000, 0.0000883700000000, -0.0004184200000000 ] - [ 0.0000458200000000, -0.0000429900000000, -0.0004618300000000 ] - [ 0.0010822100000000, 0.0003615500000000, -0.0001601700000000 ] - [ 0.0003926800000000, 0.0000120300000000, 0.0000295600000000 ] - [ 0.0010822100000000, -0.0003615500000000, -0.0001601700000000 ] - [ 0.0003926800000000, -0.0000120300000000, 0.0000295600000000 ] - [ 0.0005235500000000, 0.0000220800000000, 0.0001869200000000 ] - [ 0.0004393400000000, -0.0000229000000000, 0.0001077000000000 ] - [ 0.0005235500000000, -0.0000220800000000, 0.0001869200000000 ] - [ 0.0004393400000000, 0.0000229000000000, 0.0001077000000000 ] - [ 0.0001498000000000, 0.0000000000000000, -0.0003233000000000 ] - [ -0.0000942100000000, 0.0000000000000000, -0.0005785600000000 ] - [ 0.0001100700000000, -0.0000379900000000, -0.0004290100000000 ] - [ -0.0000560400000000, 0.0000033800000000, -0.0005984000000000 ] - [ 0.0000772200000000, 0.0000000000000000, -0.0005029100000000 ] - [ -0.0000355900000000, 0.0000000000000000, -0.0005979600000000 ] - [ 0.0001100700000000, 0.0000379900000000, -0.0004290100000000 ] - [ -0.0000560400000000, -0.0000033800000000, -0.0005984000000000 ] - [ 0.0290275200000000, 0.0000000000000000, -0.0095088900000000 ] - [ -0.0000174700000000, 0.0000000000000000, 0.0003231700000000 ] - [ 0.0008653000000000, 0.0004444500000000, -0.0000285800000000 ] - [ 0.0000346200000000, -0.0001214100000000, 0.0002653800000000 ] - [ 0.0003216200000000, 0.0000000000000000, 0.0001931100000000 ] - [ 0.0001317300000000, 0.0000000000000000, 0.0002377100000000 ] - [ 0.0008653000000000, -0.0004444500000000, -0.0000285800000000 ] - [ 0.0000346200000000, 0.0001214100000000, 0.0002653800000000 ] - [ -0.0003032100000000, 0.0000134300000000, -0.0002059100000000 ] - [ -0.0000253200000000, -0.0001006900000000, -0.0002057000000000 ] - [ -0.0003032100000000, -0.0000134300000000, -0.0002059100000000 ] - [ -0.0000253200000000, 0.0001006900000000, -0.0002057000000000 ] - [ -0.0002426700000000, -0.0000237100000000, -0.0002286500000000 ] - [ -0.0001038400000000, 0.0000307800000000, -0.0001599500000000 ] - [ -0.0002426700000000, 0.0000237100000000, -0.0002286500000000 ] - [ -0.0001038400000000, -0.0000307800000000, -0.0001599500000000 ] - [ -0.0001984000000000, 0.0001450700000000, 0.0005215600000000 ] - [ -0.0013114300000000, -0.0016505000000000, -0.0011279600000000 ] - [ -0.0001984000000000, -0.0001450700000000, 0.0005215600000000 ] - [ -0.0013114300000000, 0.0016505000000000, -0.0011279600000000 ] - [ -0.0000532200000000, -0.0000589800000000, 0.0005341700000000 ] - [ -0.0000094900000000, 0.0000434700000000, 0.0005528100000000 ] - [ -0.0000532200000000, 0.0000589800000000, 0.0005341700000000 ] - [ -0.0000094900000000, -0.0000434700000000, 0.0005528100000000 ] - [ -0.0005760900000000, 0.0000000000000000, -0.0002564800000000 ] - [ -0.0024365900000000, 0.0000000000000000, 0.0032015900000000 ] - [ -0.0005767700000000, -0.0001096900000000, -0.0002290300000000 ] - [ -0.0005157700000000, 0.0011773100000000, 0.0009645000000000 ] - [ -0.0004940800000000, 0.0000000000000000, -0.0001480800000000 ] - [ -0.0004344800000000, 0.0000000000000000, -0.0001077200000000 ] - [ -0.0005767700000000, 0.0001096900000000, -0.0002290300000000 ] - [ -0.0005157700000000, -0.0011773100000000, 0.0009645000000000 ] - [ -0.0001340800000000, 0.0000000000000000, 0.0008502700000000 ] - [ -0.0001801000000000, 0.0000000000000000, 0.0002976800000000 ] - [ -0.0001581900000000, -0.0001276000000000, 0.0005371800000000 ] - [ -0.0001743200000000, 0.0000457200000000, 0.0003254700000000 ] - [ -0.0001063000000000, 0.0000000000000000, 0.0004460300000000 ] - [ -0.0001321800000000, 0.0000000000000000, 0.0004022300000000 ] - [ -0.0001581900000000, 0.0001276000000000, 0.0005371800000000 ] - [ -0.0001743200000000, -0.0000457200000000, 0.0003254700000000 ] - [ -0.0013123700000000, 0.0007422000000000, 0.0001336100000000 ] - [ -0.0005688700000000, -0.0000884400000000, 0.0000706900000000 ] - [ -0.0013123700000000, -0.0007422000000000, 0.0001336100000000 ] - [ -0.0005688700000000, 0.0000884400000000, 0.0000706900000000 ] - [ 0.0000554500000000, -0.0000692600000000, 0.0002622500000000 ] - [ 0.0000020900000000, 0.0000609300000000, 0.0002577300000000 ] - [ 0.0000554500000000, 0.0000692600000000, 0.0002622500000000 ] - [ 0.0000020900000000, -0.0000609300000000, 0.0002577300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002148200000000, 0.0003068300000000, -0.0002143900000000 ] - [ 0.0000014400000000, 0.0002678700000000, -0.0002335600000000 ] - [ -0.0000089100000000, 0.0003081700000000, -0.0000922300000000 ] - [ 0.0002076900000000, 0.0002691700000000, -0.0000648000000000 ] - [ 0.0000364500000000, -0.0002874300000000, -0.0001722500000000 ] - [ 0.0002121800000000, -0.0002715000000000, -0.0001227600000000 ] - [ 0.0001716200000000, -0.0002899100000000, -0.0001317800000000 ] - [ -0.0000032000000000, -0.0002686200000000, -0.0001833500000000 ] - [ -0.0000932600000000, 0.0007792600000000, 0.0001497300000000 ] - [ -0.0001044500000000, 0.0018319000000000, 0.0001558000000000 ] - [ -0.0004410700000000, -0.0001445400000000, 0.0002785100000000 ] - [ 0.0005253700000000, -0.0006750900000000, 0.0004537700000000 ] - [ -0.0001044100000000, -0.0003572400000000, 0.0001518800000000 ] - [ -0.0001021100000000, -0.0005752100000000, 0.0001523700000000 ] - [ 0.0002357900000000, -0.0001500400000000, 0.0000290400000000 ] - [ -0.0007299300000000, -0.0006721700000000, -0.0001433200000000 ] - [ 0.0011885400000000, 0.0019237000000000, 0.0005920600000000 ] - [ 0.0012005000000000, 0.0003541100000000, 0.0005904700000000 ] - [ 0.0012065500000000, -0.0005460500000000, -0.0003125400000000 ] - [ 0.0013206500000000, -0.0000359400000000, 0.0005845200000000 ] - [ 0.0012065400000000, -0.0009046100000000, 0.0005971700000000 ] - [ 0.0012028200000000, -0.0002798300000000, 0.0005897800000000 ] - [ 0.0011839500000000, -0.0005375000000000, 0.0014979400000000 ] - [ 0.0010672500000000, -0.0000307200000000, 0.0005967200000000 ] - [ -0.0010012200000000, 0.0003066300000000, -0.0005402200000000 ] - [ 0.0065847200000000, 0.0117726900000000, -0.0032747300000000 ] - [ -0.0013815500000000, 0.0003002400000000, -0.0006492500000000 ] - [ -0.0093511500000000, 0.0121301200000000, 0.0022616000000000 ] - [ -0.0012756100000000, -0.0002782300000000, -0.0006427600000000 ] - [ -0.0009860000000000, -0.0015697200000000, -0.0004800700000000 ] - [ -0.0011256700000000, -0.0002678600000000, -0.0005409800000000 ] - [ -0.0014110700000000, -0.0015778400000000, -0.0006914500000000 ] - [ -0.0000457300000000, -0.0003440700000000, -0.0002767800000000 ] - [ -0.0000466900000000, -0.0001118200000000, -0.0002774200000000 ] - [ 0.0001632000000000, 0.0001365100000000, -0.0001256600000000 ] - [ -0.0001602100000000, 0.0000051900000000, -0.0002782800000000 ] - [ -0.0000461300000000, 0.0001611700000000, -0.0002771700000000 ] - [ -0.0000465300000000, 0.0001025900000000, -0.0002779300000000 ] - [ -0.0002552100000000, 0.0001374000000000, -0.0004279400000000 ] - [ 0.0000670000000000, 0.0000054300000000, -0.0002766500000000 ] - [ -0.0002327100000000, 0.0002137300000000, 0.0001577300000000 ] - [ 0.0002507900000000, -0.0002026000000000, -0.0002934700000000 ] - [ 0.0005219600000000, 0.0002125100000000, -0.0010183100000000 ] - [ 0.0000360800000000, -0.0002022800000000, -0.0005649500000000 ] - [ 0.0002130300000000, 0.0001580700000000, -0.0004752800000000 ] - [ 0.0000687000000000, 0.0002242200000000, -0.0005125800000000 ] - [ 0.0000765300000000, 0.0001587100000000, -0.0003823100000000 ] - [ 0.0002193100000000, 0.0002239600000000, -0.0003445900000000 ] - [ 0.0004399200000000, 0.0009578700000000, -0.0028862200000000 ] - [ 0.0004720700000000, -0.0000846200000000, 0.0000670900000000 ] - [ 0.0004903500000000, 0.0009657600000000, 0.0031739400000000 ] - [ 0.0004566200000000, -0.0000846100000000, 0.0001942000000000 ] - [ 0.0004925400000000, 0.0003311000000000, 0.0002685500000000 ] - [ 0.0004657300000000, 0.0000832000000000, 0.0001575700000000 ] - [ 0.0004354100000000, 0.0003305000000000, -0.0000057800000000 ] - [ 0.0004634200000000, 0.0000834300000000, 0.0001039700000000 ] - [ 0.0000265700000000, -0.0001461400000000, -0.0005818800000000 ] - [ 0.0000254500000000, -0.0000950200000000, -0.0005824700000000 ] - [ 0.0000852700000000, 0.0000068600000000, -0.0004216200000000 ] - [ -0.0000078500000000, -0.0000010400000000, -0.0005782200000000 ] - [ 0.0000263900000000, 0.0001460200000000, -0.0005818600000000 ] - [ 0.0000256500000000, 0.0000951900000000, -0.0005825700000000 ] - [ -0.0000327100000000, 0.0000073900000000, -0.0007413800000000 ] - [ 0.0000590600000000, -0.0000009100000000, -0.0005859600000000 ] - [ 0.0005982800000000, -0.0325598600000000, 0.0000579300000000 ] - [ 0.0002008300000000, -0.0002876600000000, 0.0002277200000000 ] - [ 0.0006498300000000, 0.0011775500000000, 0.0000295400000000 ] - [ 0.0000789200000000, 0.0000484700000000, 0.0002764300000000 ] - [ 0.0002021400000000, 0.0005702300000000, 0.0002273300000000 ] - [ 0.0002021400000000, 0.0001670700000000, 0.0002274300000000 ] - [ -0.0002431800000000, 0.0011712000000000, 0.0004240800000000 ] - [ 0.0003236600000000, 0.0000489500000000, 0.0001786000000000 ] - [ -0.0002156800000000, -0.0001081700000000, -0.0002330200000000 ] - [ -0.0001010900000000, -0.0003950200000000, -0.0002815700000000 ] - [ -0.0001893900000000, -0.0001085200000000, -0.0002218000000000 ] - [ -0.0003032000000000, -0.0003955900000000, -0.0001738500000000 ] - [ -0.0001787000000000, 0.0001090500000000, -0.0002333400000000 ] - [ -0.0002344200000000, 0.0005059900000000, -0.0001000400000000 ] - [ -0.0002252500000000, 0.0001089800000000, -0.0002219600000000 ] - [ -0.0001708000000000, 0.0005055600000000, -0.0003547100000000 ] - [ -0.0000479400000000, -0.0000879200000000, 0.0006046900000000 ] - [ 0.0024284300000000, 0.0014054000000000, 0.0028510900000000 ] - [ -0.0000062200000000, -0.0000889600000000, 0.0005575600000000 ] - [ -0.0025061000000000, 0.0014136300000000, -0.0017137000000000 ] - [ -0.0000105800000000, 0.0000804500000000, 0.0005718800000000 ] - [ -0.0001250100000000, 0.0002512800000000, 0.0004895300000000 ] - [ -0.0000423000000000, 0.0000809400000000, 0.0005918100000000 ] - [ 0.0000724200000000, 0.0002512000000000, 0.0006724700000000 ] - [ -0.0004649600000000, -0.0001680200000000, -0.0001316700000000 ] - [ -0.0004600300000000, -0.0022664200000000, -0.0001337200000000 ] - [ -0.0004555100000000, 0.0000171300000000, -0.0001217100000000 ] - [ -0.0005060700000000, 0.0017959500000000, 0.0012951200000000 ] - [ -0.0004643400000000, 0.0001338600000000, -0.0001316400000000 ] - [ -0.0004642600000000, 0.0004578900000000, -0.0001309400000000 ] - [ -0.0004746900000000, 0.0000179500000000, -0.0001417600000000 ] - [ -0.0004219200000000, 0.0017880000000000, -0.0015523400000000 ] - [ -0.0001448500000000, -0.0001818200000000, 0.0004297500000000 ] - [ -0.0001437900000000, -0.0002728100000000, 0.0004280000000000 ] - [ -0.0001084000000000, 0.0000269000000000, 0.0004004900000000 ] - [ -0.0002932400000000, 0.0000801700000000, 0.0002069300000000 ] - [ -0.0001442100000000, 0.0001394200000000, 0.0004283700000000 ] - [ -0.0001445200000000, 0.0001755600000000, 0.0004284200000000 ] - [ -0.0001815100000000, 0.0000286400000000, 0.0004568400000000 ] - [ 0.0000047100000000, 0.0000803800000000, 0.0006494500000000 ] - [ -0.0005948700000000, 0.0001814600000000, 0.0002349700000000 ] - [ 0.0019664700000000, -0.0005233300000000, 0.0007718600000000 ] - [ 0.0006892900000000, 0.0001825700000000, 0.0003193100000000 ] - [ -0.0018887400000000, -0.0005265800000000, -0.0002240700000000 ] - [ 0.0001438500000000, 0.0001034200000000, 0.0002835300000000 ] - [ -0.0000861300000000, 0.0002290200000000, 0.0002118600000000 ] - [ -0.0000515800000000, 0.0001038600000000, 0.0002705100000000 ] - [ 0.0001779400000000, 0.0002282000000000, 0.0003416700000000 ]- atom: 65 displacement: [ -0.0000156303623370, 0.0000000000000000, 0.0099999877845812 ] forces: - [ 0.0000329600000000, -0.0000115100000000, -0.0004144500000000 ] - [ 0.0001375900000000, 0.0000471800000000, -0.0002333400000000 ] - [ 0.0000329600000000, 0.0000115100000000, -0.0004144500000000 ] - [ 0.0001375900000000, -0.0000471800000000, -0.0002333400000000 ] - [ 0.0000527100000000, 0.0000061500000000, -0.0002076200000000 ] - [ 0.0001351800000000, 0.0000143600000000, -0.0001718300000000 ] - [ 0.0000527100000000, -0.0000061500000000, -0.0002076200000000 ] - [ 0.0001351800000000, -0.0000143600000000, -0.0001718300000000 ] - [ 0.0005976000000000, 0.0000000000000000, -0.0004068600000000 ] - [ -0.0002596700000000, 0.0000000000000000, 0.0002863200000000 ] - [ -0.0000907100000000, 0.0002648900000000, 0.0001118200000000 ] - [ -0.0002399100000000, 0.0001035700000000, 0.0002411900000000 ] - [ -0.0001328900000000, 0.0000000000000000, 0.0001175100000000 ] - [ -0.0000854900000000, 0.0000000000000000, 0.0001528800000000 ] - [ -0.0000907100000000, -0.0002648900000000, 0.0001118200000000 ] - [ -0.0002399100000000, -0.0001035700000000, 0.0002411900000000 ] - [ 0.0007231700000000, 0.0000000000000000, 0.0000282800000000 ] - [ 0.0014064300000000, 0.0000000000000000, 0.0006648200000000 ] - [ 0.0012507800000000, -0.0003202000000000, 0.0003277000000000 ] - [ 0.0012661200000000, -0.0000052400000000, 0.0006233200000000 ] - [ 0.0011365100000000, 0.0000000000000000, 0.0005717700000000 ] - [ 0.0012237700000000, 0.0000000000000000, 0.0005972200000000 ] - [ 0.0012507800000000, 0.0003202000000000, 0.0003277000000000 ] - [ 0.0012661200000000, 0.0000052400000000, 0.0006233200000000 ] - [ -0.0008067800000000, -0.0000074600000000, -0.0004547400000000 ] - [ -0.0059620700000000, -0.0048762700000000, 0.0029663900000000 ] - [ -0.0008067800000000, 0.0000074600000000, -0.0004547400000000 ] - [ -0.0059620700000000, 0.0048762700000000, 0.0029663900000000 ] - [ -0.0011838900000000, 0.0000420300000000, -0.0005694200000000 ] - [ -0.0012132600000000, -0.0000795800000000, -0.0003874100000000 ] - [ -0.0011838900000000, -0.0000420300000000, -0.0005694200000000 ] - [ -0.0012132600000000, 0.0000795800000000, -0.0003874100000000 ] - [ 0.0001221500000000, 0.0000000000000000, -0.0001953500000000 ] - [ -0.0002141700000000, 0.0000000000000000, -0.0002406600000000 ] - [ 0.0000898400000000, 0.0000510000000000, -0.0001952600000000 ] - [ -0.0000757900000000, 0.0000075700000000, -0.0002854900000000 ] - [ 0.0000051700000000, 0.0000000000000000, -0.0002683400000000 ] - [ -0.0000581300000000, 0.0000000000000000, -0.0002929400000000 ] - [ 0.0000898400000000, -0.0000510000000000, -0.0001952600000000 ] - [ -0.0000757900000000, -0.0000075700000000, -0.0002854900000000 ] - [ -0.0002289800000000, 0.0006532400000000, 0.0004125400000000 ] - [ 0.0001017100000000, -0.0000080500000000, -0.0004138700000000 ] - [ -0.0002289800000000, -0.0006532400000000, 0.0004125400000000 ] - [ 0.0001017100000000, 0.0000080500000000, -0.0004138700000000 ] - [ 0.0001252800000000, -0.0000329300000000, -0.0003984600000000 ] - [ 0.0000995200000000, -0.0000404400000000, -0.0003954900000000 ] - [ 0.0001252800000000, 0.0000329300000000, -0.0003984600000000 ] - [ 0.0000995200000000, 0.0000404400000000, -0.0003954900000000 ] - [ 0.0003568000000000, -0.0018406700000000, 0.0024920200000000 ] - [ 0.0004420400000000, -0.0000050400000000, 0.0000743500000000 ] - [ 0.0003568000000000, 0.0018406700000000, 0.0024920200000000 ] - [ 0.0004420400000000, 0.0000050400000000, 0.0000743500000000 ] - [ 0.0004815700000000, 0.0000617600000000, 0.0000919700000000 ] - [ 0.0004640800000000, -0.0000074500000000, 0.0001106900000000 ] - [ 0.0004815700000000, -0.0000617600000000, 0.0000919700000000 ] - [ 0.0004640800000000, 0.0000074500000000, 0.0001106900000000 ] - [ 0.0001106100000000, 0.0000000000000000, -0.0003660100000000 ] - [ -0.0000369100000000, 0.0000000000000000, -0.0005124400000000 ] - [ 0.0000813000000000, -0.0000096300000000, -0.0004032200000000 ] - [ -0.0000081000000000, 0.0000023000000000, -0.0005480900000000 ] - [ 0.0000309100000000, 0.0000000000000000, -0.0005254800000000 ] - [ 0.0000023900000000, 0.0000000000000000, -0.0005470600000000 ] - [ 0.0000813000000000, 0.0000096300000000, -0.0004032200000000 ] - [ -0.0000081000000000, -0.0000023000000000, -0.0005480900000000 ] - [ 0.0099905900000000, 0.0000000000000000, -0.0162916700000000 ] - [ 0.0001127200000000, 0.0000000000000000, 0.0002343000000000 ] - [ 0.0004662600000000, 0.0001979300000000, 0.0000981400000000 ] - [ 0.0001714400000000, -0.0000495000000000, 0.0002228800000000 ] - [ 0.0002425100000000, 0.0000000000000000, 0.0001908400000000 ] - [ 0.0001987500000000, 0.0000000000000000, 0.0002190600000000 ] - [ 0.0004662600000000, -0.0001979300000000, 0.0000981400000000 ] - [ 0.0001714400000000, 0.0000495000000000, 0.0002228800000000 ] - [ -0.0002318400000000, -0.0000060400000000, -0.0002198500000000 ] - [ -0.0002305300000000, -0.0000538100000000, -0.0001876200000000 ] - [ -0.0002318400000000, 0.0000060400000000, -0.0002198500000000 ] - [ -0.0002305300000000, 0.0000538100000000, -0.0001876200000000 ] - [ -0.0002082800000000, -0.0000058600000000, -0.0002285500000000 ] - [ -0.0002774000000000, 0.0001277800000000, -0.0001704100000000 ] - [ -0.0002082800000000, 0.0000058600000000, -0.0002285500000000 ] - [ -0.0002774000000000, -0.0001277800000000, -0.0001704100000000 ] - [ -0.0000874900000000, 0.0000647800000000, 0.0005434100000000 ] - [ 0.0016910300000000, 0.0017376600000000, 0.0010429200000000 ] - [ -0.0000874900000000, -0.0000647800000000, 0.0005434100000000 ] - [ 0.0016910300000000, -0.0017376600000000, 0.0010429200000000 ] - [ -0.0000125500000000, -0.0000242400000000, 0.0005446400000000 ] - [ -0.0000210500000000, -0.0000269600000000, 0.0005077100000000 ] - [ -0.0000125500000000, 0.0000242400000000, 0.0005446400000000 ] - [ -0.0000210500000000, 0.0000269600000000, 0.0005077100000000 ] - [ -0.0005199800000000, 0.0000000000000000, -0.0001973700000000 ] - [ -0.0031843000000000, 0.0000000000000000, 0.0023161000000000 ] - [ -0.0005190800000000, -0.0000489200000000, -0.0001812400000000 ] - [ -0.0004096600000000, 0.0001922900000000, 0.0000672200000000 ] - [ -0.0004816500000000, 0.0000000000000000, -0.0001409500000000 ] - [ -0.0004740400000000, 0.0000000000000000, -0.0001565000000000 ] - [ -0.0005190800000000, 0.0000489200000000, -0.0001812400000000 ] - [ -0.0004096600000000, -0.0001922900000000, 0.0000672200000000 ] - [ -0.0000891900000000, 0.0000000000000000, 0.0006326200000000 ] - [ -0.0000886800000000, 0.0000000000000000, 0.0004695600000000 ] - [ -0.0001046800000000, -0.0000503300000000, 0.0004997200000000 ] - [ -0.0000723500000000, -0.0000213100000000, 0.0005040600000000 ] - [ -0.0000791300000000, 0.0000000000000000, 0.0004463400000000 ] - [ -0.0001125600000000, 0.0000000000000000, 0.0004362900000000 ] - [ -0.0001046800000000, 0.0000503300000000, 0.0004997200000000 ] - [ -0.0000723500000000, 0.0000213100000000, 0.0005040600000000 ] - [ -0.0002068900000000, 0.0001028500000000, 0.0002922200000000 ] - [ -0.0003342400000000, 0.0000758400000000, 0.0001530300000000 ] - [ -0.0002068900000000, -0.0001028500000000, 0.0002922200000000 ] - [ -0.0003342400000000, -0.0000758400000000, 0.0001530300000000 ] - [ 0.0000403100000000, -0.0000319800000000, 0.0002822800000000 ] - [ -0.0000042600000000, 0.0000106300000000, 0.0002450000000000 ] - [ 0.0000403100000000, 0.0000319800000000, 0.0002822800000000 ] - [ -0.0000042600000000, -0.0000106300000000, 0.0002450000000000 ]- atom: 65 displacement: [ 0.0000156303623370, 0.0000000000000000, -0.0099999877845812 ] forces: - [ 0.0001780900000000, 0.0000107900000000, 0.0001726300000000 ] - [ 0.0000737500000000, -0.0000478400000000, -0.0000122300000000 ] - [ 0.0001780900000000, -0.0000107900000000, 0.0001726300000000 ] - [ 0.0000737500000000, 0.0000478400000000, -0.0000122300000000 ] - [ 0.0001600200000000, -0.0000065700000000, -0.0000377500000000 ] - [ 0.0000757600000000, -0.0000150000000000, -0.0000752300000000 ] - [ 0.0001600200000000, 0.0000065700000000, -0.0000377500000000 ] - [ 0.0000757600000000, 0.0000150000000000, -0.0000752300000000 ] - [ -0.0008113900000000, 0.0000000000000000, 0.0006611900000000 ] - [ 0.0000452100000000, 0.0000000000000000, -0.0000420400000000 ] - [ -0.0001204500000000, -0.0002673800000000, 0.0001340900000000 ] - [ 0.0000278300000000, -0.0001033100000000, 0.0000037100000000 ] - [ -0.0000782800000000, 0.0000000000000000, 0.0001272900000000 ] - [ -0.0001270700000000, 0.0000000000000000, 0.0000908000000000 ] - [ -0.0001204500000000, 0.0002673800000000, 0.0001340900000000 ] - [ 0.0000278300000000, 0.0001033100000000, 0.0000037100000000 ] - [ 0.0016610600000000, 0.0000000000000000, 0.0011610700000000 ] - [ 0.0009954600000000, 0.0000000000000000, 0.0005016000000000 ] - [ 0.0011512700000000, 0.0003121300000000, 0.0008600000000000 ] - [ 0.0011305700000000, 0.0000032300000000, 0.0005515000000000 ] - [ 0.0012821400000000, 0.0000000000000000, 0.0006228000000000 ] - [ 0.0011786200000000, 0.0000000000000000, 0.0005774100000000 ] - [ 0.0011512700000000, -0.0003121300000000, 0.0008600000000000 ] - [ 0.0011305700000000, -0.0000032300000000, 0.0005515000000000 ] - [ -0.0015963900000000, 0.0000159100000000, -0.0007320600000000 ] - [ 0.0035658200000000, 0.0048644700000000, -0.0041839000000000 ] - [ -0.0015963900000000, -0.0000159100000000, -0.0007320600000000 ] - [ 0.0035658200000000, -0.0048644700000000, -0.0041839000000000 ] - [ -0.0012252100000000, -0.0000527100000000, -0.0006059200000000 ] - [ -0.0011891200000000, 0.0000944700000000, -0.0007850800000000 ] - [ -0.0012252100000000, 0.0000527100000000, -0.0006059200000000 ] - [ -0.0011891200000000, -0.0000944700000000, -0.0007850800000000 ] - [ -0.0002017300000000, 0.0000000000000000, -0.0003769900000000 ] - [ 0.0001384700000000, 0.0000000000000000, -0.0003300400000000 ] - [ -0.0001675000000000, -0.0000511200000000, -0.0003757200000000 ] - [ -0.0000009600000000, -0.0000073700000000, -0.0002851500000000 ] - [ -0.0000832500000000, 0.0000000000000000, -0.0003029800000000 ] - [ -0.0000190800000000, 0.0000000000000000, -0.0002778700000000 ] - [ -0.0001675000000000, 0.0000511200000000, -0.0003757200000000 ] - [ -0.0000009600000000, 0.0000073700000000, -0.0002851500000000 ] - [ 0.0004824200000000, -0.0006693600000000, -0.0012820400000000 ] - [ 0.0001425100000000, 0.0000078300000000, -0.0004375400000000 ] - [ 0.0004824200000000, 0.0006693600000000, -0.0012820400000000 ] - [ 0.0001425100000000, -0.0000078300000000, -0.0004375400000000 ] - [ 0.0001186100000000, 0.0000334300000000, -0.0004530400000000 ] - [ 0.0001440300000000, 0.0000405300000000, -0.0004565500000000 ] - [ 0.0001186100000000, -0.0000334300000000, -0.0004530400000000 ] - [ 0.0001440300000000, -0.0000405300000000, -0.0004565500000000 ] - [ 0.0005795200000000, 0.0017988800000000, -0.0021885700000000 ] - [ 0.0004942400000000, 0.0000044100000000, 0.0001868300000000 ] - [ 0.0005795200000000, -0.0017988800000000, -0.0021885700000000 ] - [ 0.0004942400000000, -0.0000044100000000, 0.0001868300000000 ] - [ 0.0004541800000000, -0.0000613000000000, 0.0001695100000000 ] - [ 0.0004724400000000, 0.0000077800000000, 0.0001509400000000 ] - [ 0.0004541800000000, 0.0000613000000000, 0.0001695100000000 ] - [ 0.0004724400000000, -0.0000077800000000, 0.0001509400000000 ] - [ -0.0000785500000000, 0.0000000000000000, -0.0007807800000000 ] - [ 0.0000704200000000, 0.0000000000000000, -0.0006317900000000 ] - [ -0.0000488300000000, 0.0000097900000000, -0.0007431800000000 ] - [ 0.0000413800000000, -0.0000021500000000, -0.0005969900000000 ] - [ 0.0000012000000000, 0.0000000000000000, -0.0006212200000000 ] - [ 0.0000308100000000, 0.0000000000000000, -0.0005990500000000 ] - [ -0.0000488300000000, -0.0000097900000000, -0.0007431800000000 ] - [ 0.0000413800000000, 0.0000021500000000, -0.0005969900000000 ] - [ -0.0095024400000000, 0.0000000000000000, 0.0167505700000000 ] - [ 0.0002997100000000, 0.0000000000000000, 0.0002157300000000 ] - [ -0.0000577800000000, -0.0001987400000000, 0.0003532300000000 ] - [ 0.0002404700000000, 0.0000494200000000, 0.0002271300000000 ] - [ 0.0001674800000000, 0.0000000000000000, 0.0002593100000000 ] - [ 0.0002127700000000, 0.0000000000000000, 0.0002311400000000 ] - [ -0.0000577800000000, 0.0001987400000000, 0.0003532300000000 ] - [ 0.0002404700000000, -0.0000494200000000, 0.0002271300000000 ] - [ -0.0001805900000000, 0.0000055400000000, -0.0002302200000000 ] - [ -0.0001802500000000, 0.0000546100000000, -0.0002646300000000 ] - [ -0.0001805900000000, -0.0000055400000000, -0.0002302200000000 ] - [ -0.0001802500000000, -0.0000546100000000, -0.0002646300000000 ] - [ -0.0002029300000000, 0.0000060900000000, -0.0002216500000000 ] - [ -0.0001345800000000, -0.0001271200000000, -0.0002804600000000 ] - [ -0.0002029300000000, -0.0000060900000000, -0.0002216500000000 ] - [ -0.0001345800000000, 0.0001271200000000, -0.0002804600000000 ] - [ 0.0000554400000000, -0.0000657000000000, 0.0006029700000000 ] - [ -0.0017442100000000, -0.0017564800000000, 0.0000964300000000 ] - [ 0.0000554400000000, 0.0000657000000000, 0.0006029700000000 ] - [ -0.0017442100000000, 0.0017564800000000, 0.0000964300000000 ] - [ -0.0000200400000000, 0.0000244800000000, 0.0006003400000000 ] - [ -0.0000112500000000, 0.0000266600000000, 0.0006383800000000 ] - [ -0.0000200400000000, -0.0000244800000000, 0.0006003400000000 ] - [ -0.0000112500000000, -0.0000266600000000, 0.0006383800000000 ] - [ -0.0004157900000000, 0.0000000000000000, -0.0000654600000000 ] - [ 0.0021974600000000, 0.0000000000000000, -0.0025459200000000 ] - [ -0.0004162900000000, 0.0000494000000000, -0.0000814200000000 ] - [ -0.0005250900000000, -0.0002012500000000, -0.0003341900000000 ] - [ -0.0004541200000000, 0.0000000000000000, -0.0001210700000000 ] - [ -0.0004623000000000, 0.0000000000000000, -0.0001053100000000 ] - [ -0.0004162900000000, -0.0000494000000000, -0.0000814200000000 ] - [ -0.0005250900000000, 0.0002012500000000, -0.0003341900000000 ] - [ -0.0001551700000000, 0.0000000000000000, 0.0002160900000000 ] - [ -0.0001548100000000, 0.0000000000000000, 0.0003816600000000 ] - [ -0.0001389600000000, 0.0000509900000000, 0.0003505700000000 ] - [ -0.0001715100000000, 0.0000213100000000, 0.0003463300000000 ] - [ -0.0001648600000000, 0.0000000000000000, 0.0004047600000000 ] - [ -0.0001312300000000, 0.0000000000000000, 0.0004140300000000 ] - [ -0.0001389600000000, -0.0000509900000000, 0.0003505700000000 ] - [ -0.0001715100000000, -0.0000213100000000, 0.0003463300000000 ] - [ 0.0002871300000000, -0.0001039400000000, 0.0002779300000000 ] - [ 0.0004171000000000, -0.0000754000000000, 0.0004191400000000 ] - [ 0.0002871300000000, 0.0001039400000000, 0.0002779300000000 ] - [ 0.0004171000000000, 0.0000754000000000, 0.0004191400000000 ] - [ 0.0000369300000000, 0.0000323600000000, 0.0002880100000000 ] - [ 0.0000820500000000, -0.0000106200000000, 0.0003263400000000 ] - [ 0.0000369300000000, -0.0000323600000000, 0.0002880100000000 ] - [ 0.0000820500000000, 0.0000106200000000, 0.0003263400000000 ]