# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a783a0b9-71a0-4cea-8737-a85ae0d5835d/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 Pr(HO)3 / P2_1/m (11) / materials id 626361](https://mdr.nims.go.jp/datasets/d36fac2e-ec0a-4035-99d5-1126238e6b4d) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.424554960000000, 0.000000000000000, -0.051241380000000 ] # a - [ 0.000000000000000, 3.719700980000000, 0.000000000000000 ] # b - [ -3.167388100000000, 0.000000000000000, 5.589882800000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.333315140000000, 0.750000000000000, 0.166669720000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.666684860000000, 0.250000000000000, 0.833330280000000 ] mass: 140.907650 - symbol: H # 3 coordinates: [ 0.276376360000000, 0.750000000000000, 0.635747960000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.859324780000000, 0.750000000000000, 0.223630640000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.864275080000000, 0.750000000000000, 0.640539130000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.723623640000000, 0.250000000000000, 0.364252040000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.140675220000000, 0.250000000000000, 0.776369360000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.135724920000000, 0.250000000000000, 0.359460870000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.389923820000000, 0.750000000000000, 0.808751120000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.918832730000000, 0.750000000000000, 0.110106820000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.691271250000000, 0.750000000000000, 0.581126240000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.610076180000000, 0.250000000000000, 0.191248880000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.081167270000000, 0.250000000000000, 0.889893180000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.308728750000000, 0.250000000000000, 0.418873760000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.156359448614646, 0.000000000000000, 0.088597753223841 ] # a* - [ 0.000000000000000, 0.268838814027465, 0.000000000000000 ] # b* - [ 0.001433316978140, 0.000000000000000, 0.179706785827440 ] # c*unit_cell: lattice: - [ 6.424554960000000, 0.000000000000000, -0.051241380000000 ] # a - [ 0.000000000000000, 3.719700980000000, 0.000000000000000 ] # b - [ -3.167388100000000, 0.000000000000000, 5.589882800000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.333315140000000, 0.750000000000000, 0.166669720000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.666684860000000, 0.250000000000000, 0.833330280000000 ] mass: 140.907650 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.276376360000000, 0.750000000000000, 0.635747960000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.859324780000000, 0.750000000000000, 0.223630640000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.864275080000000, 0.750000000000000, 0.640539130000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.723623640000000, 0.250000000000000, 0.364252040000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.140675220000000, 0.250000000000000, 0.776369360000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.135724920000000, 0.250000000000000, 0.359460870000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.389923820000000, 0.750000000000000, 0.808751120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.918832730000000, 0.750000000000000, 0.110106820000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.691271250000000, 0.750000000000000, 0.581126240000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.610076180000000, 0.250000000000000, 0.191248880000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.081167270000000, 0.250000000000000, 0.889893180000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.308728750000000, 0.250000000000000, 0.418873760000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.849109920000000, 0.000000000000000, -0.102482760000000 ] # a - [ 0.000000000000000, 7.439401960000000, 0.000000000000000 ] # b - [ -6.334776200000000, 0.000000000000000, 11.179765600000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.166657570000000, 0.375000000000000, 0.083334860000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.666657570000000, 0.375000000000000, 0.083334860000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.166657570000000, 0.875000000000000, 0.083334860000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.666657570000000, 0.875000000000000, 0.083334860000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.166657570000000, 0.375000000000000, 0.583334860000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 6 coordinates: [ 0.666657570000000, 0.375000000000000, 0.583334860000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 7 coordinates: [ 0.166657570000000, 0.875000000000000, 0.583334860000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 8 coordinates: [ 0.666657570000000, 0.875000000000000, 0.583334860000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 9 coordinates: [ 0.333342430000000, 0.125000000000000, 0.416665140000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.833342430000000, 0.125000000000000, 0.416665140000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.333342430000000, 0.625000000000000, 0.416665140000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 12 coordinates: [ 0.833342430000000, 0.625000000000000, 0.416665140000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 13 coordinates: [ 0.333342430000000, 0.125000000000000, 0.916665140000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 14 coordinates: [ 0.833342430000000, 0.125000000000000, 0.916665140000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 15 coordinates: [ 0.333342430000000, 0.625000000000000, 0.916665140000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 16 coordinates: [ 0.833342430000000, 0.625000000000000, 0.916665140000000 ] mass: 140.907650 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.138188180000000, 0.375000000000000, 0.317873980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.638188180000000, 0.375000000000000, 0.317873980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.138188180000000, 0.875000000000000, 0.317873980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.638188180000000, 0.875000000000000, 0.317873980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.138188180000000, 0.375000000000000, 0.817873980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.638188180000000, 0.375000000000000, 0.817873980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.138188180000000, 0.875000000000000, 0.817873980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.638188180000000, 0.875000000000000, 0.817873980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.429662390000000, 0.375000000000000, 0.111815320000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.929662390000000, 0.375000000000000, 0.111815320000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.429662390000000, 0.875000000000000, 0.111815320000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.929662390000000, 0.875000000000000, 0.111815320000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.429662390000000, 0.375000000000000, 0.611815320000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.929662390000000, 0.375000000000000, 0.611815320000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.429662390000000, 0.875000000000000, 0.611815320000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.929662390000000, 0.875000000000000, 0.611815320000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.432137540000000, 0.375000000000000, 0.320269565000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.932137540000000, 0.375000000000000, 0.320269565000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.432137540000000, 0.875000000000000, 0.320269565000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.932137540000000, 0.875000000000000, 0.320269565000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.432137540000000, 0.375000000000000, 0.820269565000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.932137540000000, 0.375000000000000, 0.820269565000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.432137540000000, 0.875000000000000, 0.820269565000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.932137540000000, 0.875000000000000, 0.820269565000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.361811820000000, 0.125000000000000, 0.182126020000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.861811820000000, 0.125000000000000, 0.182126020000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.361811820000000, 0.625000000000000, 0.182126020000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.861811820000000, 0.625000000000000, 0.182126020000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.361811820000000, 0.125000000000000, 0.682126020000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.861811820000000, 0.125000000000000, 0.682126020000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.361811820000000, 0.625000000000000, 0.682126020000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.861811820000000, 0.625000000000000, 0.682126020000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.070337610000000, 0.125000000000000, 0.388184680000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.570337610000000, 0.125000000000000, 0.388184680000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.070337610000000, 0.625000000000000, 0.388184680000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.570337610000000, 0.625000000000000, 0.388184680000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.070337610000000, 0.125000000000000, 0.888184680000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.570337610000000, 0.125000000000000, 0.888184680000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.070337610000000, 0.625000000000000, 0.888184680000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.570337610000000, 0.625000000000000, 0.888184680000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.067862460000000, 0.125000000000000, 0.179730435000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.567862460000000, 0.125000000000000, 0.179730435000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.067862460000000, 0.625000000000000, 0.179730435000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.567862460000000, 0.625000000000000, 0.179730435000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.067862460000000, 0.125000000000000, 0.679730435000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.567862460000000, 0.125000000000000, 0.679730435000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.067862460000000, 0.625000000000000, 0.679730435000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.567862460000000, 0.625000000000000, 0.679730435000000 ] mass: 1.007940 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.194961910000000, 0.375000000000000, 0.404375560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.694961910000000, 0.375000000000000, 0.404375560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.194961910000000, 0.875000000000000, 0.404375560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.694961910000000, 0.875000000000000, 0.404375560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.194961910000000, 0.375000000000000, 0.904375560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.694961910000000, 0.375000000000000, 0.904375560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.194961910000000, 0.875000000000000, 0.904375560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.694961910000000, 0.875000000000000, 0.904375560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.459416365000000, 0.375000000000000, 0.055053410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.959416365000000, 0.375000000000000, 0.055053410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.459416365000000, 0.875000000000000, 0.055053410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.959416365000000, 0.875000000000000, 0.055053410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.459416365000000, 0.375000000000000, 0.555053410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.959416365000000, 0.375000000000000, 0.555053410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.459416365000000, 0.875000000000000, 0.555053410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.959416365000000, 0.875000000000000, 0.555053410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.345635625000000, 0.375000000000000, 0.290563120000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.845635625000000, 0.375000000000000, 0.290563120000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.345635625000000, 0.875000000000000, 0.290563120000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.845635625000000, 0.875000000000000, 0.290563120000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.345635625000000, 0.375000000000000, 0.790563120000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.845635625000000, 0.375000000000000, 0.790563120000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.345635625000000, 0.875000000000000, 0.790563120000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.845635625000000, 0.875000000000000, 0.790563120000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.305038090000000, 0.125000000000000, 0.095624440000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.805038090000000, 0.125000000000000, 0.095624440000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.305038090000000, 0.625000000000000, 0.095624440000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.805038090000000, 0.625000000000000, 0.095624440000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.305038090000000, 0.125000000000000, 0.595624440000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.805038090000000, 0.125000000000000, 0.595624440000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.305038090000000, 0.625000000000000, 0.595624440000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.805038090000000, 0.625000000000000, 0.595624440000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.040583635000000, 0.125000000000000, 0.444946590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.540583635000000, 0.125000000000000, 0.444946590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.040583635000000, 0.625000000000000, 0.444946590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.540583635000000, 0.625000000000000, 0.444946590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.040583635000000, 0.125000000000000, 0.944946590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.540583635000000, 0.125000000000000, 0.944946590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.040583635000000, 0.625000000000000, 0.944946590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.540583635000000, 0.625000000000000, 0.944946590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.154364375000000, 0.125000000000000, 0.209436880000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.654364375000000, 0.125000000000000, 0.209436880000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.154364375000000, 0.625000000000000, 0.209436880000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.654364375000000, 0.625000000000000, 0.209436880000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.154364375000000, 0.125000000000000, 0.709436880000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.654364375000000, 0.125000000000000, 0.709436880000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.154364375000000, 0.625000000000000, 0.709436880000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.654364375000000, 0.625000000000000, 0.709436880000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Pr) - [ 3.582613830000000, 0.000000000000000, 0.021988840000000 ] - [ 0.000000000000000, 3.991663310000000, 0.000000000000000 ] - [ -0.021789800000000, 0.000000000000000, 3.582307250000000 ]- # 2 (Pr) - [ 3.582613830000000, 0.000000000000000, 0.021988840000000 ] - [ 0.000000000000000, 3.991663310000001, 0.000000000000000 ] - [ -0.021789800000000, 0.000000000000000, 3.582307250000000 ]- # 3 (H) - [ 0.325441840000000, 0.000000000000000, -0.118598930000000 ] - [ 0.000000000000000, 0.507949240000000, 0.000000000000000 ] - [ -0.069831610000000, 0.000000000000000, 0.350211480000000 ]- # 4 (H) - [ 0.425611330000000, 0.000000000000000, 0.011921520000000 ] - [ 0.000000000000000, 0.507940480000000, 0.000000000000000 ] - [ 0.060677670000000, 0.000000000000000, 0.250197640000000 ]- # 5 (H) - [ 0.262297060000000, 0.000000000000000, 0.033382640000000 ] - [ 0.000000000000000, 0.507735040000000, 0.000000000000000 ] - [ 0.082121590000000, 0.000000000000000, 0.413296040000000 ]- # 6 (H) - [ 0.325441840000000, 0.000000000000000, -0.118598930000000 ] - [ 0.000000000000000, 0.507949240000000, 0.000000000000000 ] - [ -0.069831610000000, 0.000000000000000, 0.350211480000000 ]- # 7 (H) - [ 0.425611330000000, 0.000000000000000, 0.011921520000000 ] - [ 0.000000000000000, 0.507940480000000, 0.000000000000000 ] - [ 0.060677670000000, 0.000000000000000, 0.250197640000000 ]- # 8 (H) - [ 0.262297060000000, 0.000000000000000, 0.033382640000000 ] - [ 0.000000000000000, 0.507735040000000, 0.000000000000000 ] - [ 0.082121590000000, 0.000000000000000, 0.413296040000000 ]- # 9 (O) - [ -1.760802930000000, 0.000000000000000, 0.350989460000000 ] - [ 0.000000000000000, -1.838559670000000, 0.000000000000000 ] - [ 0.316799460000000, 0.000000000000000, -1.303148000000000 ]- # 10 (O) - [ -1.706904850000000, 0.000000000000000, -0.348040960000000 ] - [ 0.000000000000000, -1.838344990000000, 0.000000000000000 ] - [ -0.382163150000000, 0.000000000000000, -1.357319280000000 ]- # 11 (O) - [ -1.128256270000000, 0.000000000000000, 0.048357420000000 ] - [ 0.000000000000000, -1.838383410000000, 0.000000000000000 ] - [ 0.014185830000000, 0.000000000000000, -1.935545120000000 ]- # 12 (O) - [ -1.760802930000000, 0.000000000000000, 0.350989460000000 ] - [ 0.000000000000000, -1.838559670000000, 0.000000000000000 ] - [ 0.316799460000000, 0.000000000000000, -1.303148000000000 ]- # 13 (O) - [ -1.706904850000000, 0.000000000000000, -0.348040960000000 ] - [ 0.000000000000000, -1.838344990000000, 0.000000000000000 ] - [ -0.382163150000000, 0.000000000000000, -1.357319280000000 ]- # 14 (O) - [ -1.128256270000000, 0.000000000000000, 0.048357420000000 ] - [ 0.000000000000000, -1.838383410000000, 0.000000000000000 ] - [ 0.014185830000000, 0.000000000000000, -1.935545120000000 ]dielectric_constant: - [ 3.373975820000000, 0.000000000000000, -0.000014500000000 ] - [ 0.000000000000000, 3.661378020000000, 0.000000000000000 ] - [ -0.000019070000000, 0.000000000000000, 3.373933070000000 ]displacements:- atom: 1 displacement: [ 0.0099996819431000, 0.0000000000000000, -0.0000797561084800 ] forces: - [ -0.1381487800000000, 0.0000000000000000, 0.0011081800000000 ] - [ 0.0104453600000000, 0.0000000000000000, 0.0000822100000000 ] - [ -0.0253010700000000, 0.0000000000000000, 0.0001085900000000 ] - [ 0.0077898500000000, 0.0000000000000000, -0.0000577900000000 ] - [ 0.0015076600000000, 0.0000000000000000, -0.0054738200000000 ] - [ 0.0011614400000000, 0.0000000000000000, 0.0050280800000000 ] - [ 0.0007477000000000, 0.0000000000000000, -0.0042349900000000 ] - [ 0.0006591200000000, 0.0000000000000000, 0.0039606100000000 ] - [ -0.0078848100000000, -0.0023717800000000, -0.0010640900000000 ] - [ 0.0012141300000000, -0.0000019600000000, 0.0000830200000000 ] - [ -0.0078848100000000, 0.0023717800000000, -0.0010640900000000 ] - [ 0.0012141300000000, 0.0000019600000000, 0.0000830200000000 ] - [ 0.0099850200000000, -0.0071795200000000, -0.0091890900000000 ] - [ 0.0080720300000000, 0.0094611500000000, 0.0103144300000000 ] - [ 0.0099850200000000, 0.0071795200000000, -0.0091890900000000 ] - [ 0.0080720300000000, -0.0094611500000000, 0.0103144300000000 ] - [ 0.0012580000000000, 0.0000000000000000, -0.0037641700000000 ] - [ 0.0007047600000000, 0.0000000000000000, 0.0000954300000000 ] - [ 0.0006970500000000, 0.0000000000000000, -0.0012384800000000 ] - [ 0.0003769500000000, 0.0000000000000000, 0.0000541900000000 ] - [ 0.0003084000000000, 0.0000000000000000, 0.0007574400000000 ] - [ -0.0000755000000000, 0.0000000000000000, -0.0001436800000000 ] - [ -0.0005681300000000, 0.0000000000000000, 0.0002575600000000 ] - [ 0.0003352500000000, 0.0000000000000000, -0.0000751100000000 ] - [ 0.0062416100000000, 0.0000000000000000, 0.0019214300000000 ] - [ 0.0042984000000000, 0.0000000000000000, 0.0017912000000000 ] - [ 0.0020646600000000, 0.0000000000000000, 0.0002422300000000 ] - [ 0.0013108700000000, 0.0000000000000000, -0.0000768800000000 ] - [ 0.0005797400000000, 0.0000000000000000, -0.0005354600000000 ] - [ -0.0003285900000000, 0.0000000000000000, -0.0001947600000000 ] - [ 0.0006605100000000, 0.0000000000000000, -0.0002554000000000 ] - [ -0.0000534600000000, 0.0000000000000000, -0.0000376900000000 ] - [ 0.0012254500000000, 0.0000000000000000, 0.0049893400000000 ] - [ 0.0002354300000000, 0.0000000000000000, -0.0008607900000000 ] - [ 0.0004591900000000, 0.0000000000000000, 0.0017929600000000 ] - [ 0.0000403000000000, 0.0000000000000000, -0.0002835400000000 ] - [ 0.0003900700000000, 0.0000000000000000, 0.0003101200000000 ] - [ -0.0013771100000000, 0.0000000000000000, 0.0034306600000000 ] - [ 0.0004513600000000, 0.0000000000000000, 0.0002002000000000 ] - [ -0.0000956800000000, 0.0000000000000000, 0.0007881300000000 ] - [ 0.0019133200000000, -0.0047481400000000, 0.0028952000000000 ] - [ 0.0010328400000000, 0.0005933900000000, -0.0007890600000000 ] - [ 0.0019133200000000, 0.0047481400000000, 0.0028952000000000 ] - [ 0.0010328400000000, -0.0005933900000000, -0.0007890600000000 ] - [ 0.0005112300000000, -0.0000761800000000, -0.0001538700000000 ] - [ -0.0004780800000000, 0.0001025100000000, 0.0007553800000000 ] - [ 0.0005112300000000, 0.0000761800000000, -0.0001538700000000 ] - [ -0.0004780800000000, -0.0001025100000000, 0.0007553800000000 ] - [ -0.0001175900000000, 0.0002371200000000, -0.0003969100000000 ] - [ 0.0004292700000000, -0.0002318900000000, 0.0007498900000000 ] - [ -0.0001175900000000, -0.0002371200000000, -0.0003969100000000 ] - [ 0.0004292700000000, 0.0002318900000000, 0.0007498900000000 ] - [ -0.0035298500000000, -0.0028888700000000, -0.0027878900000000 ] - [ 0.0002614500000000, 0.0000854300000000, 0.0002314400000000 ] - [ -0.0035298500000000, 0.0028888700000000, -0.0027878900000000 ] - [ 0.0002614500000000, -0.0000854300000000, 0.0002314400000000 ] - [ 0.0042884700000000, 0.0075771700000000, -0.0047302600000000 ] - [ 0.0008955300000000, -0.0003464700000000, 0.0004079100000000 ] - [ 0.0042884700000000, -0.0075771700000000, -0.0047302600000000 ] - [ 0.0008955300000000, 0.0003464700000000, 0.0004079100000000 ] - [ -0.0004008400000000, -0.0003646700000000, -0.0006262400000000 ] - [ 0.0002542300000000, -0.0000086500000000, -0.0002606900000000 ] - [ -0.0004008400000000, 0.0003646700000000, -0.0006262400000000 ] - [ 0.0002542300000000, 0.0000086500000000, -0.0002606900000000 ] - [ 0.0004632800000000, 0.0000000000000000, 0.0033836400000000 ] - [ -0.0012862600000000, 0.0000000000000000, -0.0006503800000000 ] - [ -0.0000372200000000, 0.0000000000000000, 0.0033646500000000 ] - [ -0.0009800500000000, 0.0000000000000000, -0.0005393400000000 ] - [ 0.0116581600000000, 0.0000000000000000, -0.0078932400000000 ] - [ -0.0042879700000000, 0.0000000000000000, -0.0006839300000000 ] - [ 0.0041541600000000, 0.0000000000000000, 0.0017235200000000 ] - [ -0.0039547900000000, 0.0000000000000000, 0.0004344200000000 ] - [ -0.0070979700000000, 0.0000000000000000, -0.0000170700000000 ] - [ 0.0190246200000000, 0.0000000000000000, -0.0066002000000000 ] - [ -0.0048654400000000, 0.0000000000000000, 0.0002319700000000 ] - [ 0.0006154800000000, 0.0000000000000000, -0.0008259600000000 ] - [ -0.0001764200000000, 0.0000000000000000, -0.0008955000000000 ] - [ 0.0003304100000000, 0.0000000000000000, 0.0012391100000000 ] - [ -0.0006771100000000, 0.0000000000000000, -0.0004640200000000 ] - [ 0.0003300400000000, 0.0000000000000000, 0.0008443500000000 ] - [ 0.0149957300000000, 0.0000000000000000, -0.0001881900000000 ] - [ -0.0019259200000000, 0.0000000000000000, 0.0013094200000000 ] - [ 0.0047786900000000, 0.0000000000000000, -0.0029633600000000 ] - [ -0.0013415800000000, 0.0000000000000000, 0.0009040700000000 ] - [ -0.0018642400000000, 0.0000000000000000, 0.0023882900000000 ] - [ -0.0001853700000000, 0.0000000000000000, -0.0052196600000000 ] - [ -0.0013510900000000, 0.0000000000000000, 0.0024405200000000 ] - [ 0.0004129300000000, 0.0000000000000000, -0.0027898600000000 ] - [ 0.0160454100000000, -0.0028290600000000, 0.0027026400000000 ] - [ -0.0050864500000000, -0.0020894500000000, 0.0002977600000000 ] - [ 0.0160454100000000, 0.0028290600000000, 0.0027026400000000 ] - [ -0.0050864500000000, 0.0020894500000000, 0.0002977600000000 ] - [ -0.0000866800000000, -0.0000595300000000, 0.0007681000000000 ] - [ 0.0009078300000000, -0.0001085600000000, -0.0014813700000000 ] - [ -0.0000866800000000, 0.0000595300000000, 0.0007681000000000 ] - [ 0.0009078300000000, 0.0001085600000000, -0.0014813700000000 ] - [ -0.0000418200000000, -0.0002080300000000, 0.0012447200000000 ] - [ -0.0004202200000000, 0.0007298600000000, -0.0028456000000000 ] - [ -0.0000418200000000, 0.0002080300000000, 0.0012447200000000 ] - [ -0.0004202200000000, -0.0007298600000000, -0.0028456000000000 ] - [ 0.0131064600000000, 0.0036757100000000, 0.0036446600000000 ] - [ -0.0034292800000000, 0.0001200900000000, -0.0004953000000000 ] - [ 0.0131064600000000, -0.0036757100000000, 0.0036446600000000 ] - [ -0.0034292800000000, -0.0001200900000000, -0.0004953000000000 ] - [ 0.0133592000000000, -0.0013389400000000, 0.0013883500000000 ] - [ -0.0021048000000000, 0.0003237900000000, -0.0005566500000000 ] - [ 0.0133592000000000, 0.0013389400000000, 0.0013883500000000 ] - [ -0.0021048000000000, -0.0003237900000000, -0.0005566500000000 ] - [ -0.0002173600000000, 0.0013679300000000, 0.0031553900000000 ] - [ -0.0008450400000000, -0.0000564200000000, -0.0023714700000000 ] - [ -0.0002173600000000, -0.0013679300000000, 0.0031553900000000 ] - [ -0.0008450400000000, 0.0000564200000000, -0.0023714700000000 ]- atom: 1 displacement: [ -0.0099996819431000, 0.0000000000000000, 0.0000797561084800 ] forces: - [ 0.1391684800000000, 0.0000000000000000, -0.0011008000000000 ] - [ -0.0102860600000000, 0.0000000000000000, -0.0002451900000000 ] - [ 0.0254051800000000, 0.0000000000000000, -0.0002928700000000 ] - [ -0.0076554100000000, 0.0000000000000000, -0.0001086100000000 ] - [ -0.0013585900000000, 0.0000000000000000, 0.0053002100000000 ] - [ -0.0010254300000000, 0.0000000000000000, -0.0052106800000000 ] - [ -0.0005922500000000, 0.0000000000000000, 0.0040523500000000 ] - [ -0.0005147600000000, 0.0000000000000000, -0.0041310200000000 ] - [ 0.0077368500000000, 0.0023876200000000, 0.0011774700000000 ] - [ -0.0013623600000000, -0.0000027100000000, 0.0001044100000000 ] - [ 0.0077368500000000, -0.0023876200000000, 0.0011774700000000 ] - [ -0.0013623600000000, 0.0000027100000000, 0.0001044100000000 ] - [ -0.0101054100000000, 0.0071002300000000, 0.0092878000000000 ] - [ -0.0082183600000000, -0.0095805000000000, -0.0102538500000000 ] - [ -0.0101054100000000, -0.0071002300000000, 0.0092878000000000 ] - [ -0.0082183600000000, 0.0095805000000000, -0.0102538500000000 ] - [ -0.0012650300000000, 0.0000000000000000, 0.0034962400000000 ] - [ -0.0007239700000000, 0.0000000000000000, -0.0003739000000000 ] - [ -0.0007061000000000, 0.0000000000000000, 0.0009434500000000 ] - [ -0.0003984200000000, 0.0000000000000000, -0.0003370200000000 ] - [ -0.0002689100000000, 0.0000000000000000, -0.0010719000000000 ] - [ 0.0000592100000000, 0.0000000000000000, -0.0001444900000000 ] - [ 0.0005430400000000, 0.0000000000000000, -0.0005392900000000 ] - [ -0.0003532300000000, 0.0000000000000000, -0.0002119000000000 ] - [ -0.0054566600000000, 0.0000000000000000, -0.0021904400000000 ] - [ -0.0037871700000000, 0.0000000000000000, -0.0021798400000000 ] - [ -0.0013653300000000, 0.0000000000000000, -0.0005492100000000 ] - [ -0.0005928200000000, 0.0000000000000000, -0.0002271100000000 ] - [ 0.0001318500000000, 0.0000000000000000, 0.0002263900000000 ] - [ 0.0010392500000000, 0.0000000000000000, -0.0001142100000000 ] - [ 0.0000501400000000, 0.0000000000000000, -0.0000565800000000 ] - [ 0.0007639600000000, 0.0000000000000000, -0.0002700000000000 ] - [ -0.0012534600000000, 0.0000000000000000, -0.0044055000000000 ] - [ -0.0002721800000000, 0.0000000000000000, 0.0013690700000000 ] - [ -0.0004972600000000, 0.0000000000000000, -0.0012912600000000 ] - [ -0.0000768000000000, 0.0000000000000000, 0.0007847700000000 ] - [ -0.0004272100000000, 0.0000000000000000, 0.0001855200000000 ] - [ 0.0013612800000000, 0.0000000000000000, -0.0029297400000000 ] - [ -0.0004898600000000, 0.0000000000000000, 0.0002975900000000 ] - [ 0.0000613700000000, 0.0000000000000000, -0.0002718900000000 ] - [ -0.0018944100000000, 0.0046974600000000, -0.0025655300000000 ] - [ -0.0010183300000000, -0.0005998800000000, 0.0010816300000000 ] - [ -0.0018944100000000, -0.0046974600000000, -0.0025655300000000 ] - [ -0.0010183300000000, 0.0005998800000000, 0.0010816300000000 ] - [ -0.0004924200000000, 0.0000765200000000, 0.0004368400000000 ] - [ 0.0005003200000000, -0.0001050500000000, -0.0004651700000000 ] - [ -0.0004924200000000, -0.0000765200000000, 0.0004368400000000 ] - [ 0.0005003200000000, 0.0001050500000000, -0.0004651700000000 ] - [ -0.0005858700000000, -0.0002410500000000, 0.0007054000000000 ] - [ -0.0011413500000000, 0.0002318900000000, -0.0004386900000000 ] - [ -0.0005858700000000, 0.0002410500000000, 0.0007054000000000 ] - [ -0.0011413500000000, -0.0002318900000000, -0.0004386900000000 ] - [ 0.0028089100000000, 0.0029215000000000, 0.0031144800000000 ] - [ -0.0009715700000000, -0.0000847300000000, 0.0000750800000000 ] - [ 0.0028089100000000, -0.0029215000000000, 0.0031144800000000 ] - [ -0.0009715700000000, 0.0000847300000000, 0.0000750800000000 ] - [ -0.0042829400000000, -0.0076730800000000, 0.0042779900000000 ] - [ -0.0008584500000000, 0.0003393300000000, -0.0009051200000000 ] - [ -0.0042829400000000, 0.0076730800000000, 0.0042779900000000 ] - [ -0.0008584500000000, -0.0003393300000000, -0.0009051200000000 ] - [ 0.0004381700000000, 0.0003641800000000, 0.0001298900000000 ] - [ -0.0002166600000000, 0.0000086800000000, -0.0002414600000000 ] - [ 0.0004381700000000, -0.0003641800000000, 0.0001298900000000 ] - [ -0.0002166600000000, -0.0000086800000000, -0.0002414600000000 ] - [ -0.0013097100000000, 0.0000000000000000, -0.0028577000000000 ] - [ 0.0004607400000000, 0.0000000000000000, 0.0011491400000000 ] - [ -0.0008063000000000, 0.0000000000000000, -0.0028248200000000 ] - [ 0.0001557000000000, 0.0000000000000000, 0.0010458800000000 ] - [ -0.0122004900000000, 0.0000000000000000, 0.0079338800000000 ] - [ 0.0034606500000000, 0.0000000000000000, 0.0012092200000000 ] - [ -0.0049454400000000, 0.0000000000000000, -0.0012140500000000 ] - [ 0.0031257200000000, 0.0000000000000000, 0.0000780400000000 ] - [ 0.0066017200000000, 0.0000000000000000, 0.0004328900000000 ] - [ -0.0211574800000000, 0.0000000000000000, 0.0069925100000000 ] - [ 0.0044389600000000, 0.0000000000000000, 0.0001796700000000 ] - [ -0.0010989000000000, 0.0000000000000000, 0.0012276500000000 ] - [ -0.0002653300000000, 0.0000000000000000, 0.0013228000000000 ] - [ -0.0007760000000000, 0.0000000000000000, -0.0008285000000000 ] - [ 0.0002369700000000, 0.0000000000000000, 0.0008910900000000 ] - [ -0.0007742900000000, 0.0000000000000000, -0.0004371800000000 ] - [ -0.0150569200000000, 0.0000000000000000, 0.0004522900000000 ] - [ 0.0017457700000000, 0.0000000000000000, -0.0012976900000000 ] - [ -0.0049509500000000, 0.0000000000000000, 0.0029948600000000 ] - [ 0.0011575800000000, 0.0000000000000000, -0.0008844000000000 ] - [ 0.0016830400000000, 0.0000000000000000, -0.0023432100000000 ] - [ -0.0000184400000000, 0.0000000000000000, 0.0052770900000000 ] - [ 0.0011660900000000, 0.0000000000000000, -0.0023996600000000 ] - [ -0.0006327600000000, 0.0000000000000000, 0.0028098500000000 ] - [ -0.0147195900000000, 0.0022278200000000, -0.0031947600000000 ] - [ 0.0059376500000000, 0.0021108700000000, -0.0008083600000000 ] - [ -0.0147195900000000, -0.0022278200000000, -0.0031947600000000 ] - [ 0.0059376500000000, -0.0021108700000000, -0.0008083600000000 ] - [ 0.0009118900000000, 0.0000617600000000, -0.0012727900000000 ] - [ -0.0000766000000000, 0.0001112900000000, 0.0009642700000000 ] - [ 0.0009118900000000, -0.0000617600000000, -0.0012727900000000 ] - [ -0.0000766000000000, -0.0001112900000000, 0.0009642700000000 ] - [ 0.0004783700000000, 0.0002120200000000, -0.0016607100000000 ] - [ 0.0008743400000000, -0.0007353100000000, 0.0024380900000000 ] - [ 0.0004783700000000, -0.0002120200000000, -0.0016607100000000 ] - [ 0.0008743400000000, 0.0007353100000000, 0.0024380900000000 ] - [ -0.0127767900000000, -0.0038383700000000, -0.0041738100000000 ] - [ 0.0038721400000000, -0.0001151600000000, 0.0000906500000000 ] - [ -0.0127767900000000, 0.0038383700000000, -0.0041738100000000 ] - [ 0.0038721400000000, 0.0001151600000000, 0.0000906500000000 ] - [ -0.0132933500000000, 0.0011410700000000, -0.0012535200000000 ] - [ 0.0022924300000000, -0.0003160600000000, 0.0005178800000000 ] - [ -0.0132933500000000, -0.0011410700000000, -0.0012535200000000 ] - [ 0.0022924300000000, 0.0003160600000000, 0.0005178800000000 ] - [ 0.0004055700000000, -0.0013668300000000, -0.0031802400000000 ] - [ 0.0010294100000000, 0.0000576900000000, 0.0023562500000000 ] - [ 0.0004055700000000, 0.0013668300000000, -0.0031802400000000 ] - [ 0.0010294100000000, -0.0000576900000000, 0.0023562500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000722900000000, -0.1583780400000000, -0.0000825000000000 ] - [ 0.0000806400000000, -0.0008573600000000, -0.0000844600000000 ] - [ 0.0000724700000000, 0.0655645300000000, -0.0000827000000000 ] - [ 0.0000733400000000, 0.0008493200000000, -0.0000841200000000 ] - [ 0.0000705700000000, -0.0008588400000000, -0.0000785200000000 ] - [ 0.0000686700000000, -0.0008574700000000, -0.0000900600000000 ] - [ 0.0000725500000000, 0.0008503200000000, -0.0000836800000000 ] - [ 0.0000726400000000, 0.0008494400000000, -0.0000849500000000 ] - [ -0.0025168300000000, 0.0008103300000000, -0.0094906100000000 ] - [ -0.0000727600000000, 0.0000028300000000, 0.0000841300000000 ] - [ 0.0023966300000000, 0.0007537000000000, 0.0097018600000000 ] - [ -0.0000736100000000, -0.0000004200000000, 0.0000844000000000 ] - [ -0.0071443600000000, 0.0008091000000000, 0.0069868800000000 ] - [ 0.0094437900000000, 0.0008097800000000, 0.0027571300000000 ] - [ 0.0070249500000000, 0.0007552000000000, -0.0068627300000000 ] - [ -0.0096400100000000, 0.0007549900000000, -0.0025897600000000 ] - [ -0.0000056400000000, -0.0038718900000000, -0.0001487400000000 ] - [ -0.0000094900000000, -0.0002187500000000, -0.0001379800000000 ] - [ -0.0000102700000000, 0.0034777400000000, -0.0001428300000000 ] - [ -0.0000087900000000, 0.0002166500000000, -0.0001419600000000 ] - [ 0.0000141500000000, 0.0009790600000000, -0.0001473700000000 ] - [ -0.0000110600000000, -0.0000496300000000, -0.0001418300000000 ] - [ -0.0000105800000000, 0.0005120900000000, -0.0001410200000000 ] - [ -0.0000087200000000, 0.0000414600000000, -0.0001427100000000 ] - [ 0.0003520800000000, -0.0038720100000000, -0.0001579900000000 ] - [ 0.0003394100000000, 0.0009806900000000, -0.0001726000000000 ] - [ 0.0003550500000000, 0.0034775700000000, -0.0001529300000000 ] - [ 0.0003571000000000, 0.0005116200000000, -0.0001541700000000 ] - [ 0.0003556200000000, -0.0000494200000000, -0.0001526300000000 ] - [ 0.0003568300000000, -0.0002188000000000, -0.0001545600000000 ] - [ 0.0003540700000000, 0.0000412600000000, -0.0001545700000000 ] - [ 0.0003552300000000, 0.0002165800000000, -0.0001554200000000 ] - [ -0.0000199500000000, 0.0009795000000000, 0.0002751600000000 ] - [ -0.0000195800000000, -0.0002193600000000, 0.0002487900000000 ] - [ -0.0000167900000000, 0.0005118600000000, 0.0002493000000000 ] - [ -0.0000216200000000, 0.0002172200000000, 0.0002497500000000 ] - [ -0.0000202400000000, -0.0000494300000000, 0.0002476900000000 ] - [ -0.0000168600000000, -0.0038687300000000, 0.0002558100000000 ] - [ -0.0000208900000000, 0.0000412500000000, 0.0002501400000000 ] - [ -0.0000192700000000, 0.0034753300000000, 0.0002490300000000 ] - [ -0.0029228900000000, 0.0025204300000000, -0.0022654100000000 ] - [ 0.0003542400000000, -0.0000115900000000, 0.0000546000000000 ] - [ 0.0029818900000000, 0.0025219400000000, 0.0025910400000000 ] - [ -0.0003361800000000, -0.0000159300000000, 0.0002277500000000 ] - [ -0.0000736900000000, -0.0000018500000000, 0.0001320100000000 ] - [ 0.0004405900000000, 0.0000023600000000, 0.0008022500000000 ] - [ 0.0000930200000000, -0.0000030500000000, 0.0001541100000000 ] - [ -0.0004215000000000, 0.0000026800000000, -0.0005167400000000 ] - [ 0.0000022100000000, 0.0000024000000000, -0.0005504100000000 ] - [ -0.0006041000000000, -0.0000118400000000, -0.0000991000000000 ] - [ -0.0007142400000000, 0.0000026600000000, 0.0008614800000000 ] - [ -0.0001072200000000, -0.0000156900000000, 0.0004094200000000 ] - [ -0.0009743200000000, 0.0025211000000000, 0.0038977600000000 ] - [ -0.0003235300000000, -0.0000018100000000, 0.0002328400000000 ] - [ 0.0002808700000000, 0.0025226000000000, -0.0036462400000000 ] - [ -0.0003882600000000, -0.0000030900000000, 0.0000778300000000 ] - [ 0.0035640500000000, 0.0025188200000000, -0.0015865800000000 ] - [ -0.0007683800000000, 0.0000020800000000, -0.0002070800000000 ] - [ -0.0035844000000000, 0.0025204400000000, 0.0011005400000000 ] - [ 0.0008069900000000, 0.0000029800000000, -0.0002927100000000 ] - [ -0.0000784000000000, -0.0000116700000000, 0.0000923500000000 ] - [ 0.0000682000000000, -0.0000018600000000, -0.0003174200000000 ] - [ 0.0001187200000000, -0.0000158000000000, -0.0005922200000000 ] - [ -0.0000283000000000, -0.0000029700000000, -0.0001823400000000 ] - [ -0.0004172600000000, 0.0038224900000000, 0.0002500900000000 ] - [ -0.0004146700000000, 0.0003471900000000, 0.0002508200000000 ] - [ -0.0004153500000000, -0.0038282800000000, 0.0002576400000000 ] - [ -0.0004156300000000, -0.0003418300000000, 0.0002549900000000 ] - [ -0.0004018900000000, 0.0094013200000000, 0.0002134000000000 ] - [ -0.0004170100000000, 0.0011775300000000, 0.0002502500000000 ] - [ -0.0004318400000000, -0.0057917100000000, 0.0002687100000000 ] - [ -0.0004147100000000, -0.0012269200000000, 0.0002574400000000 ] - [ -0.0002327000000000, 0.0038223200000000, 0.0002161900000000 ] - [ -0.0002661600000000, 0.0094008100000000, 0.0002168300000000 ] - [ -0.0002208400000000, -0.0038279700000000, 0.0002061100000000 ] - [ -0.0002026400000000, -0.0057906000000000, 0.0002147700000000 ] - [ -0.0002244400000000, 0.0011760400000000, 0.0002095500000000 ] - [ -0.0002232400000000, 0.0003476700000000, 0.0002059900000000 ] - [ -0.0002200900000000, -0.0012253200000000, 0.0002050400000000 ] - [ -0.0002221700000000, -0.0003422600000000, 0.0002068900000000 ] - [ -0.0000717800000000, 0.0094006700000000, 0.0000425400000000 ] - [ -0.0000932100000000, 0.0003482100000000, 0.0000156400000000 ] - [ -0.0000983000000000, -0.0057916300000000, -0.0000091500000000 ] - [ -0.0000894300000000, -0.0003431700000000, 0.0000156100000000 ] - [ -0.0000848500000000, 0.0011767400000000, 0.0000167100000000 ] - [ -0.0000848900000000, 0.0038204600000000, 0.0000163800000000 ] - [ -0.0000929000000000, -0.0012263400000000, 0.0000151000000000 ] - [ -0.0000928800000000, -0.0038265500000000, 0.0000140200000000 ] - [ -0.0035493500000000, 0.0093537700000000, -0.0035403500000000 ] - [ -0.0000069400000000, 0.0001549100000000, -0.0001535900000000 ] - [ 0.0049535200000000, 0.0100546400000000, 0.0030756400000000 ] - [ 0.0008346900000000, 0.0001756100000000, -0.0003563300000000 ] - [ 0.0002216500000000, -0.0000064300000000, -0.0000123400000000 ] - [ 0.0001422300000000, 0.0000025700000000, -0.0004685800000000 ] - [ 0.0006089100000000, -0.0000060400000000, -0.0005030200000000 ] - [ 0.0006882700000000, 0.0000034000000000, -0.0000448600000000 ] - [ 0.0001723100000000, 0.0000026100000000, 0.0001375300000000 ] - [ 0.0005224900000000, 0.0001552600000000, 0.0001084000000000 ] - [ 0.0002732200000000, 0.0000033400000000, -0.0005526300000000 ] - [ -0.0000766600000000, 0.0001750000000000, -0.0005183700000000 ] - [ -0.0006458900000000, 0.0093442900000000, 0.0048622400000000 ] - [ 0.0005322900000000, -0.0000065100000000, -0.0001626500000000 ] - [ 0.0008424800000000, 0.0100454400000000, -0.0057954800000000 ] - [ -0.0000870700000000, -0.0000061200000000, -0.0002515300000000 ] - [ 0.0049189700000000, 0.0093437700000000, -0.0017964600000000 ] - [ 0.0004131800000000, 0.0000029800000000, -0.0001436100000000 ] - [ -0.0050576900000000, 0.0100443600000000, 0.0022426000000000 ] - [ -0.0002271300000000, 0.0000031700000000, 0.0001156400000000 ] - [ 0.0002172800000000, 0.0001551600000000, -0.0004299600000000 ] - [ -0.0000197200000000, -0.0000063600000000, -0.0003032900000000 ] - [ -0.0000320900000000, 0.0001756100000000, 0.0003996500000000 ] - [ 0.0002038400000000, -0.0000058900000000, 0.0002753600000000 ]- atom: 1 displacement: [ -0.0049298757723391, 0.0000000000000000, 0.0087003634906424 ] forces: - [ 0.0681368700000000, 0.0000000000000000, -0.1203508500000000 ] - [ -0.0048988900000000, 0.0000000000000000, -0.0017005300000000 ] - [ 0.0125881200000000, 0.0000000000000000, -0.0221529000000000 ] - [ -0.0037238200000000, 0.0000000000000000, -0.0016020200000000 ] - [ -0.0052539900000000, 0.0000000000000000, 0.0088120000000000 ] - [ 0.0040202000000000, 0.0000000000000000, 0.0038526100000000 ] - [ -0.0038073300000000, 0.0000000000000000, 0.0065837500000000 ] - [ 0.0033278500000000, 0.0000000000000000, 0.0025753800000000 ] - [ 0.0029331600000000, -0.0071772000000000, 0.0134285000000000 ] - [ -0.0007158600000000, -0.0000026300000000, 0.0011999800000000 ] - [ 0.0029331600000000, 0.0071772000000000, 0.0134285000000000 ] - [ -0.0007158600000000, 0.0000026300000000, 0.0011999800000000 ] - [ -0.0130000200000000, 0.0094582900000000, 0.0020232200000000 ] - [ 0.0048332300000000, -0.0023704200000000, -0.0061023900000000 ] - [ -0.0130000200000000, -0.0094582900000000, 0.0020232200000000 ] - [ 0.0048332300000000, 0.0023704200000000, -0.0061023900000000 ] - [ -0.0047496600000000, 0.0000000000000000, 0.0039159600000000 ] - [ 0.0003683100000000, 0.0000000000000000, -0.0007126400000000 ] - [ -0.0012071200000000, 0.0000000000000000, 0.0011411500000000 ] - [ 0.0000939600000000, 0.0000000000000000, -0.0005544600000000 ] - [ -0.0036631400000000, 0.0000000000000000, 0.0023011100000000 ] - [ 0.0002081400000000, 0.0000000000000000, 0.0002433400000000 ] - [ -0.0005545800000000, 0.0000000000000000, 0.0006458100000000 ] - [ -0.0000748300000000, 0.0000000000000000, 0.0001732000000000 ] - [ -0.0017219200000000, 0.0000000000000000, -0.0029243600000000 ] - [ -0.0043691300000000, 0.0000000000000000, -0.0014488100000000 ] - [ -0.0000724100000000, 0.0000000000000000, -0.0004898100000000 ] - [ -0.0012186800000000, 0.0000000000000000, -0.0005126600000000 ] - [ 0.0000981600000000, 0.0000000000000000, 0.0001709000000000 ] - [ 0.0011889400000000, 0.0000000000000000, 0.0006202700000000 ] - [ 0.0001628800000000, 0.0000000000000000, 0.0002783600000000 ] - [ 0.0007864700000000, 0.0000000000000000, 0.0001643000000000 ] - [ -0.0009567500000000, 0.0000000000000000, 0.0000751500000000 ] - [ -0.0005816600000000, 0.0000000000000000, 0.0007498200000000 ] - [ -0.0000865500000000, 0.0000000000000000, -0.0004338900000000 ] - [ -0.0003839500000000, 0.0000000000000000, 0.0004859000000000 ] - [ 0.0000143600000000, 0.0000000000000000, 0.0001933900000000 ] - [ 0.0024795900000000, 0.0000000000000000, 0.0031591400000000 ] - [ -0.0002501900000000, 0.0000000000000000, 0.0005146800000000 ] - [ 0.0005745500000000, 0.0000000000000000, 0.0014097000000000 ] - [ 0.0041441100000000, -0.0028889000000000, -0.0011366600000000 ] - [ -0.0008983000000000, -0.0002318800000000, 0.0005239000000000 ] - [ 0.0041441100000000, 0.0028889000000000, -0.0011366600000000 ] - [ -0.0008983000000000, 0.0002318800000000, 0.0005239000000000 ] - [ -0.0003650300000000, 0.0000854100000000, 0.0006382700000000 ] - [ 0.0003677900000000, 0.0002370500000000, 0.0006236000000000 ] - [ -0.0003650300000000, -0.0000854100000000, 0.0006382700000000 ] - [ 0.0003677900000000, -0.0002370500000000, 0.0006236000000000 ] - [ -0.0013629000000000, -0.0003464200000000, 0.0005856400000000 ] - [ 0.0001808500000000, -0.0003645400000000, -0.0000209600000000 ] - [ -0.0013629000000000, 0.0003464200000000, 0.0005856400000000 ] - [ 0.0001808500000000, 0.0003645400000000, -0.0000209600000000 ] - [ 0.0013873900000000, 0.0075799100000000, 0.0060928800000000 ] - [ -0.0004633200000000, -0.0000086000000000, 0.0003633500000000 ] - [ 0.0013873900000000, -0.0075799100000000, 0.0060928800000000 ] - [ -0.0004633200000000, 0.0000086000000000, 0.0003633500000000 ] - [ -0.0033159700000000, -0.0047462500000000, 0.0000233900000000 ] - [ -0.0002667300000000, 0.0001022900000000, -0.0009788700000000 ] - [ -0.0033159700000000, 0.0047462500000000, 0.0000233900000000 ] - [ -0.0002667300000000, -0.0001022900000000, -0.0009788700000000 ] - [ 0.0003146500000000, 0.0005931800000000, 0.0011020000000000 ] - [ 0.0000254800000000, -0.0000761500000000, 0.0003328500000000 ] - [ 0.0003146500000000, -0.0005931800000000, 0.0011020000000000 ] - [ 0.0000254800000000, 0.0000761500000000, 0.0003328500000000 ] - [ 0.0032150200000000, 0.0000000000000000, -0.0055812200000000 ] - [ -0.0015859500000000, 0.0000000000000000, 0.0002140200000000 ] - [ 0.0018831500000000, 0.0000000000000000, -0.0037783200000000 ] - [ -0.0012436600000000, 0.0000000000000000, 0.0004132900000000 ] - [ -0.0041312700000000, 0.0000000000000000, 0.0203041700000000 ] - [ 0.0005157700000000, 0.0000000000000000, 0.0008444600000000 ] - [ 0.0000626300000000, 0.0000000000000000, 0.0014972900000000 ] - [ 0.0003926400000000, 0.0000000000000000, 0.0001963000000000 ] - [ 0.0043548400000000, 0.0000000000000000, 0.0027466900000000 ] - [ -0.0076090100000000, 0.0000000000000000, 0.0133765900000000 ] - [ 0.0019538000000000, 0.0000000000000000, 0.0020474500000000 ] - [ -0.0000824100000000, 0.0000000000000000, 0.0059127500000000 ] - [ -0.0013889500000000, 0.0000000000000000, -0.0025168300000000 ] - [ -0.0004260200000000, 0.0000000000000000, -0.0020270400000000 ] - [ -0.0016926400000000, 0.0000000000000000, -0.0020960100000000 ] - [ -0.0003650800000000, 0.0000000000000000, -0.0013216900000000 ] - [ 0.0009223400000000, 0.0000000000000000, 0.0145385300000000 ] - [ 0.0011256700000000, 0.0000000000000000, -0.0002873400000000 ] - [ -0.0036456800000000, 0.0000000000000000, 0.0032376100000000 ] - [ 0.0008807300000000, 0.0000000000000000, -0.0000752100000000 ] - [ 0.0026589900000000, 0.0000000000000000, -0.0028680100000000 ] - [ -0.0032380400000000, 0.0000000000000000, -0.0007903900000000 ] - [ 0.0015220000000000, 0.0000000000000000, -0.0031387800000000 ] - [ -0.0029704600000000, 0.0000000000000000, -0.0012124200000000 ] - [ -0.0093642100000000, 0.0036807500000000, 0.0089770000000000 ] - [ 0.0030215500000000, 0.0007295200000000, 0.0005082100000000 ] - [ -0.0093642100000000, -0.0036807500000000, 0.0089770000000000 ] - [ 0.0030215500000000, -0.0007295200000000, 0.0005082100000000 ] - [ 0.0024900000000000, 0.0001201800000000, -0.0032736900000000 ] - [ -0.0007082800000000, -0.0002080800000000, -0.0012096800000000 ] - [ 0.0024900000000000, -0.0001201800000000, -0.0032736900000000 ] - [ -0.0007082800000000, 0.0002080800000000, -0.0012096800000000 ] - [ 0.0017901300000000, 0.0003236400000000, -0.0018392200000000 ] - [ -0.0023690100000000, 0.0013668400000000, -0.0020577900000000 ] - [ 0.0017901300000000, -0.0003236400000000, -0.0018392200000000 ] - [ -0.0023690100000000, -0.0013668400000000, -0.0020577900000000 ] - [ -0.0076239600000000, -0.0013349500000000, 0.0105832000000000 ] - [ 0.0027314600000000, -0.0000562100000000, 0.0001616100000000 ] - [ -0.0076239600000000, 0.0013349500000000, 0.0105832000000000 ] - [ 0.0027314600000000, 0.0000562100000000, 0.0001616100000000 ] - [ -0.0102796600000000, -0.0028211300000000, 0.0120361100000000 ] - [ 0.0009056700000000, -0.0001081600000000, 0.0010247400000000 ] - [ -0.0102796600000000, 0.0028211300000000, 0.0120361100000000 ] - [ 0.0009056700000000, 0.0001081600000000, 0.0010247400000000 ] - [ 0.0023617000000000, -0.0020892300000000, -0.0050557500000000 ] - [ -0.0005450300000000, -0.0000596300000000, -0.0009628400000000 ] - [ 0.0023617000000000, 0.0020892300000000, -0.0050557500000000 ] - [ -0.0005450300000000, 0.0000596300000000, -0.0009628400000000 ]- atom: 1 displacement: [ 0.0049298757723391, 0.0000000000000000, -0.0087003634906424 ] forces: - [ -0.0685792600000000, 0.0000000000000000, 0.1208562200000000 ] - [ 0.0050619800000000, 0.0000000000000000, 0.0015312200000000 ] - [ -0.0124087500000000, 0.0000000000000000, 0.0219613800000000 ] - [ 0.0038699400000000, 0.0000000000000000, 0.0014324100000000 ] - [ 0.0053899900000000, 0.0000000000000000, -0.0089744900000000 ] - [ -0.0038739200000000, 0.0000000000000000, -0.0040178400000000 ] - [ 0.0039562400000000, 0.0000000000000000, -0.0067644900000000 ] - [ -0.0031765600000000, 0.0000000000000000, -0.0027302600000000 ] - [ -0.0030295400000000, 0.0070991100000000, -0.0132054100000000 ] - [ 0.0005549200000000, -0.0000020000000000, -0.0010417900000000 ] - [ -0.0030295400000000, -0.0070991100000000, -0.0132054100000000 ] - [ 0.0005549200000000, 0.0000020000000000, -0.0010417900000000 ] - [ 0.0129507100000000, -0.0095779400000000, -0.0018011700000000 ] - [ -0.0049303600000000, 0.0023851600000000, 0.0062964200000000 ] - [ 0.0129507100000000, 0.0095779400000000, -0.0018011700000000 ] - [ -0.0049303600000000, -0.0023851600000000, 0.0062964200000000 ] - [ 0.0046587800000000, 0.0000000000000000, -0.0041585000000000 ] - [ -0.0003877500000000, 0.0000000000000000, 0.0004273300000000 ] - [ 0.0011925600000000, 0.0000000000000000, -0.0014365900000000 ] - [ -0.0001141200000000, 0.0000000000000000, 0.0002694700000000 ] - [ 0.0038132700000000, 0.0000000000000000, -0.0027168400000000 ] - [ -0.0002271300000000, 0.0000000000000000, -0.0005255200000000 ] - [ 0.0005280600000000, 0.0000000000000000, -0.0009251100000000 ] - [ 0.0000588000000000, 0.0000000000000000, -0.0004552600000000 ] - [ 0.0024219300000000, 0.0000000000000000, 0.0026330000000000 ] - [ 0.0050044900000000, 0.0000000000000000, 0.0011045100000000 ] - [ 0.0007669200000000, 0.0000000000000000, 0.0001761200000000 ] - [ 0.0019286700000000, 0.0000000000000000, 0.0002019700000000 ] - [ 0.0006165400000000, 0.0000000000000000, -0.0004778500000000 ] - [ -0.0004843200000000, 0.0000000000000000, -0.0009344300000000 ] - [ 0.0005495400000000, 0.0000000000000000, -0.0005867500000000 ] - [ -0.0000767900000000, 0.0000000000000000, -0.0004739100000000 ] - [ 0.0009149300000000, 0.0000000000000000, 0.0004901000000000 ] - [ 0.0005385100000000, 0.0000000000000000, -0.0002533700000000 ] - [ 0.0000479800000000, 0.0000000000000000, 0.0009265600000000 ] - [ 0.0003438400000000, 0.0000000000000000, 0.0000102700000000 ] - [ -0.0000505800000000, 0.0000000000000000, 0.0003104000000000 ] - [ -0.0025401800000000, 0.0000000000000000, -0.0026582800000000 ] - [ 0.0002136700000000, 0.0000000000000000, -0.0000129600000000 ] - [ -0.0006093500000000, 0.0000000000000000, -0.0008965700000000 ] - [ -0.0041354800000000, 0.0029212600000000, 0.0014021600000000 ] - [ 0.0009161600000000, 0.0002320100000000, -0.0002430600000000 ] - [ -0.0041354800000000, -0.0029212600000000, 0.0014021600000000 ] - [ 0.0009161600000000, -0.0002320100000000, -0.0002430600000000 ] - [ 0.0003859400000000, -0.0000847300000000, -0.0003533500000000 ] - [ -0.0003519100000000, -0.0002410500000000, -0.0003340900000000 ] - [ 0.0003859400000000, 0.0000847300000000, -0.0003533500000000 ] - [ -0.0003519100000000, 0.0002410500000000, -0.0003340900000000 ] - [ 0.0006509000000000, 0.0003393900000000, -0.0002788100000000 ] - [ -0.0008948700000000, 0.0003639700000000, 0.0003282300000000 ] - [ 0.0006509000000000, -0.0003393900000000, -0.0002788100000000 ] - [ -0.0008948700000000, -0.0003639700000000, 0.0003282300000000 ] - [ -0.0021239300000000, -0.0076757500000000, -0.0058351500000000 ] - [ -0.0002454700000000, 0.0000087600000000, -0.0000532500000000 ] - [ -0.0021239300000000, 0.0076757500000000, -0.0058351500000000 ] - [ -0.0002454700000000, -0.0000087600000000, -0.0000532500000000 ] - [ 0.0033152900000000, 0.0046957300000000, -0.0005458400000000 ] - [ 0.0003011000000000, -0.0001049000000000, 0.0004797000000000 ] - [ 0.0033152900000000, -0.0046957300000000, -0.0005458400000000 ] - [ 0.0003011000000000, 0.0001049000000000, 0.0004797000000000 ] - [ -0.0002805000000000, -0.0005997000000000, -0.0016098000000000 ] - [ 0.0000150800000000, 0.0000764300000000, -0.0008321200000000 ] - [ -0.0002805000000000, 0.0005997000000000, -0.0016098000000000 ] - [ 0.0000150800000000, -0.0000764300000000, -0.0008321200000000 ] - [ -0.0040216200000000, 0.0000000000000000, 0.0060539100000000 ] - [ 0.0007588800000000, 0.0000000000000000, 0.0002990100000000 ] - [ -0.0027202900000000, 0.0000000000000000, 0.0043095200000000 ] - [ 0.0004178800000000, 0.0000000000000000, 0.0000987200000000 ] - [ 0.0041630500000000, 0.0000000000000000, -0.0212455400000000 ] - [ -0.0013604000000000, 0.0000000000000000, -0.0003428000000000 ] - [ -0.0008632000000000, 0.0000000000000000, -0.0010160100000000 ] - [ -0.0012365000000000, 0.0000000000000000, 0.0003109200000000 ] - [ -0.0048176300000000, 0.0000000000000000, -0.0023609800000000 ] - [ 0.0068915700000000, 0.0000000000000000, -0.0129692600000000 ] - [ -0.0023732700000000, 0.0000000000000000, -0.0016583000000000 ] - [ -0.0003718400000000, 0.0000000000000000, -0.0054913500000000 ] - [ 0.0009305000000000, 0.0000000000000000, 0.0029249200000000 ] - [ -0.0000096600000000, 0.0000000000000000, 0.0024563400000000 ] - [ 0.0012382400000000, 0.0000000000000000, 0.0025054700000000 ] - [ -0.0000728600000000, 0.0000000000000000, 0.0017411500000000 ] - [ -0.0008468500000000, 0.0000000000000000, -0.0140282300000000 ] - [ -0.0013051500000000, 0.0000000000000000, 0.0003252700000000 ] - [ 0.0034475500000000, 0.0000000000000000, -0.0031749800000000 ] - [ -0.0010628100000000, 0.0000000000000000, 0.0001129200000000 ] - [ -0.0028578900000000, 0.0000000000000000, 0.0028929700000000 ] - [ 0.0030525900000000, 0.0000000000000000, 0.0008008200000000 ] - [ -0.0017121000000000, 0.0000000000000000, 0.0031683000000000 ] - [ 0.0027674200000000, 0.0000000000000000, 0.0012166700000000 ] - [ 0.0103513400000000, -0.0038430800000000, -0.0095306800000000 ] - [ -0.0021997900000000, -0.0007354400000000, -0.0010115900000000 ] - [ 0.0103513400000000, 0.0038430800000000, -0.0095306800000000 ] - [ -0.0021997900000000, 0.0007354400000000, -0.0010115900000000 ] - [ -0.0016653400000000, -0.0001153000000000, 0.0027586200000000 ] - [ 0.0015461200000000, 0.0002118800000000, 0.0006958600000000 ] - [ -0.0016653400000000, 0.0001153000000000, 0.0027586200000000 ] - [ 0.0015461200000000, -0.0002118800000000, 0.0006958600000000 ] - [ -0.0013387100000000, -0.0003162900000000, 0.0014328700000000 ] - [ 0.0028092400000000, -0.0013654200000000, 0.0016466700000000 ] - [ -0.0013387100000000, 0.0003162900000000, 0.0014328700000000 ] - [ 0.0028092400000000, 0.0013654200000000, 0.0016466700000000 ] - [ 0.0079888700000000, 0.0011367800000000, -0.0111852600000000 ] - [ -0.0022979500000000, 0.0000576200000000, -0.0005816400000000 ] - [ 0.0079888700000000, -0.0011367800000000, -0.0111852600000000 ] - [ -0.0022979500000000, -0.0000576200000000, -0.0005816400000000 ] - [ 0.0102003400000000, 0.0022199200000000, -0.0116458600000000 ] - [ -0.0007193100000000, 0.0001112300000000, -0.0010524200000000 ] - [ 0.0102003400000000, -0.0022199200000000, -0.0116458600000000 ] - [ -0.0007193100000000, -0.0001112300000000, -0.0010524200000000 ] - [ -0.0021895700000000, 0.0021107700000000, 0.0050445300000000 ] - [ 0.0007249800000000, 0.0000616100000000, 0.0009255300000000 ] - [ -0.0021895700000000, -0.0021107700000000, 0.0050445300000000 ] - [ 0.0007249800000000, -0.0000616100000000, 0.0009255300000000 ]- atom: 17 displacement: [ 0.0099996819431000, 0.0000000000000000, -0.0000797561084800 ] forces: - [ 0.0013053100000000, 0.0000000000000000, -0.0048248000000000 ] - [ 0.0007951700000000, 0.0000000000000000, 0.0007598300000000 ] - [ 0.0007669500000000, 0.0000000000000000, -0.0010713900000000 ] - [ 0.0004639300000000, 0.0000000000000000, 0.0002581100000000 ] - [ 0.0003395300000000, 0.0000000000000000, -0.0042519500000000 ] - [ 0.0000097700000000, 0.0000000000000000, 0.0001294800000000 ] - [ -0.0004904200000000, 0.0000000000000000, -0.0010342500000000 ] - [ 0.0004196200000000, 0.0000000000000000, 0.0000345900000000 ] - [ 0.0018473700000000, -0.0029783900000000, 0.0059622400000000 ] - [ 0.0009556600000000, 0.0003433700000000, -0.0003781700000000 ] - [ 0.0018473700000000, 0.0029783900000000, 0.0059622400000000 ] - [ 0.0009556600000000, -0.0003433700000000, -0.0003781700000000 ] - [ 0.0004309900000000, -0.0000839500000000, -0.0000674300000000 ] - [ -0.0005638100000000, 0.0004282000000000, 0.0002189800000000 ] - [ 0.0004309900000000, 0.0000839500000000, -0.0000674300000000 ] - [ -0.0005638100000000, -0.0004282000000000, 0.0002189800000000 ] - [ -0.0316019300000000, 0.0000000000000000, -0.0834505200000000 ] - [ 0.0001627200000000, 0.0000000000000000, -0.0001555200000000 ] - [ -0.0003330900000000, 0.0000000000000000, 0.0002039500000000 ] - [ 0.0000522400000000, 0.0000000000000000, -0.0001548200000000 ] - [ -0.0000963600000000, 0.0000000000000000, -0.0001562600000000 ] - [ -0.0000182800000000, 0.0000000000000000, -0.0001714600000000 ] - [ -0.0000526300000000, 0.0000000000000000, -0.0001593200000000 ] - [ 0.0000112600000000, 0.0000000000000000, -0.0001280600000000 ] - [ 0.0004860700000000, 0.0000000000000000, -0.0002131000000000 ] - [ 0.0010688000000000, 0.0000000000000000, 0.0007773700000000 ] - [ 0.0004568400000000, 0.0000000000000000, -0.0001335700000000 ] - [ 0.0001421300000000, 0.0000000000000000, -0.0001593800000000 ] - [ 0.0002329200000000, 0.0000000000000000, -0.0007378800000000 ] - [ 0.0003310200000000, 0.0000000000000000, -0.0001433200000000 ] - [ 0.0002742700000000, 0.0000000000000000, -0.0001131500000000 ] - [ 0.0003347100000000, 0.0000000000000000, -0.0001843400000000 ] - [ -0.0002826300000000, 0.0000000000000000, 0.0007513200000000 ] - [ 0.0014409900000000, 0.0000000000000000, -0.0002516900000000 ] - [ -0.0000097500000000, 0.0000000000000000, 0.0002612800000000 ] - [ -0.0000412300000000, 0.0000000000000000, 0.0003662800000000 ] - [ -0.0000126500000000, 0.0000000000000000, 0.0002562700000000 ] - [ -0.0000775100000000, 0.0000000000000000, 0.0001980300000000 ] - [ -0.0000228500000000, 0.0000000000000000, 0.0002894700000000 ] - [ -0.0000412100000000, 0.0000000000000000, 0.0001580900000000 ] - [ 0.0001524800000000, -0.0001731800000000, 0.0000853100000000 ] - [ 0.0001229700000000, 0.0003028000000000, 0.0002331500000000 ] - [ 0.0001524800000000, 0.0001731800000000, 0.0000853100000000 ] - [ 0.0001229700000000, -0.0003028000000000, 0.0002331500000000 ] - [ 0.0001206500000000, -0.0000007700000000, 0.0000711600000000 ] - [ -0.0000184300000000, 0.0000043700000000, 0.0001043700000000 ] - [ 0.0001206500000000, 0.0000007700000000, 0.0000711600000000 ] - [ -0.0000184300000000, -0.0000043700000000, 0.0001043700000000 ] - [ -0.0005872500000000, 0.0019434000000000, -0.0002407100000000 ] - [ -0.0002135800000000, -0.0000600800000000, 0.0001793900000000 ] - [ -0.0005872500000000, -0.0019434000000000, -0.0002407100000000 ] - [ -0.0002135800000000, 0.0000600800000000, 0.0001793900000000 ] - [ -0.0003525500000000, -0.0000153400000000, 0.0001390600000000 ] - [ -0.0003460100000000, 0.0000044400000000, 0.0001691900000000 ] - [ -0.0003525500000000, 0.0000153400000000, 0.0001390600000000 ] - [ -0.0003460100000000, -0.0000044400000000, 0.0001691900000000 ] - [ -0.0005393300000000, 0.0003358100000000, -0.0000261600000000 ] - [ 0.0000784600000000, -0.0000309600000000, -0.0002360000000000 ] - [ -0.0005393300000000, -0.0003358100000000, -0.0000261600000000 ] - [ 0.0000784600000000, 0.0000309600000000, -0.0002360000000000 ] - [ -0.0000132000000000, -0.0000387900000000, -0.0003747500000000 ] - [ 0.0000223500000000, 0.0001056400000000, -0.0002342800000000 ] - [ -0.0000132000000000, 0.0000387900000000, -0.0003747500000000 ] - [ 0.0000223500000000, -0.0001056400000000, -0.0002342800000000 ] - [ 0.0251280200000000, 0.0000000000000000, 0.0771787700000000 ] - [ -0.0008778300000000, 0.0000000000000000, 0.0003297800000000 ] - [ 0.0002825200000000, 0.0000000000000000, -0.0001904400000000 ] - [ -0.0007377500000000, 0.0000000000000000, 0.0002881600000000 ] - [ -0.0006134500000000, 0.0000000000000000, 0.0005574500000000 ] - [ -0.0003598400000000, 0.0000000000000000, 0.0001288900000000 ] - [ -0.0005969600000000, 0.0000000000000000, 0.0005020900000000 ] - [ -0.0003733300000000, 0.0000000000000000, 0.0001765200000000 ] - [ -0.0005628000000000, 0.0000000000000000, 0.0001742900000000 ] - [ 0.0003110900000000, 0.0000000000000000, -0.0005499000000000 ] - [ -0.0005394100000000, 0.0000000000000000, 0.0001364300000000 ] - [ 0.0004282000000000, 0.0000000000000000, 0.0007119400000000 ] - [ 0.0017814000000000, 0.0000000000000000, 0.0009969400000000 ] - [ -0.0000185800000000, 0.0000000000000000, 0.0007000000000000 ] - [ -0.0004357300000000, 0.0000000000000000, -0.0002106500000000 ] - [ -0.0003226600000000, 0.0000000000000000, 0.0005624100000000 ] - [ -0.0018718200000000, 0.0000000000000000, -0.0006992500000000 ] - [ -0.0010269700000000, 0.0000000000000000, 0.0002818500000000 ] - [ -0.0001682800000000, 0.0000000000000000, -0.0006034800000000 ] - [ -0.0002958700000000, 0.0000000000000000, -0.0001444300000000 ] - [ -0.0002402800000000, 0.0000000000000000, 0.0000160300000000 ] - [ -0.0000053100000000, 0.0000000000000000, 0.0000111100000000 ] - [ -0.0001480200000000, 0.0000000000000000, 0.0001831000000000 ] - [ 0.0000097200000000, 0.0000000000000000, 0.0001072700000000 ] - [ -0.0000181800000000, 0.0001458300000000, -0.0000216200000000 ] - [ 0.0003567400000000, -0.0003110600000000, -0.0005658500000000 ] - [ -0.0000181800000000, -0.0001458300000000, -0.0000216200000000 ] - [ 0.0003567400000000, 0.0003110600000000, -0.0005658500000000 ] - [ 0.0002366300000000, -0.0001218200000000, -0.0003304400000000 ] - [ 0.0002775900000000, -0.0000326100000000, -0.0001309700000000 ] - [ 0.0002366300000000, 0.0001218200000000, -0.0003304400000000 ] - [ 0.0002775900000000, 0.0000326100000000, -0.0001309700000000 ] - [ 0.0000366800000000, -0.0012525700000000, 0.0010845900000000 ] - [ -0.0000768500000000, 0.0001203700000000, -0.0005322100000000 ] - [ 0.0000366800000000, 0.0012525700000000, 0.0010845900000000 ] - [ -0.0000768500000000, -0.0001203700000000, -0.0005322100000000 ] - [ 0.0005499300000000, -0.0000109500000000, 0.0001839800000000 ] - [ 0.0000206900000000, -0.0000152300000000, -0.0003397400000000 ] - [ 0.0005499300000000, 0.0000109500000000, 0.0001839800000000 ] - [ 0.0000206900000000, 0.0000152300000000, -0.0003397400000000 ] - [ 0.0000690200000000, 0.0031100600000000, 0.0012452000000000 ] - [ -0.0001695600000000, -0.0000607600000000, -0.0001331700000000 ] - [ 0.0000690200000000, -0.0031100600000000, 0.0012452000000000 ] - [ -0.0001695600000000, 0.0000607600000000, -0.0001331700000000 ] - [ 0.0001106400000000, 0.0006185500000000, 0.0001855300000000 ] - [ 0.0001300100000000, -0.0001339000000000, -0.0000477200000000 ] - [ 0.0001106400000000, -0.0006185500000000, 0.0001855300000000 ] - [ 0.0001300100000000, 0.0001339000000000, -0.0000477200000000 ]- atom: 17 displacement: [ -0.0099996819431000, 0.0000000000000000, 0.0000797561084800 ] forces: - [ -0.0012004300000000, 0.0000000000000000, 0.0046412300000000 ] - [ -0.0006433700000000, 0.0000000000000000, -0.0009338700000000 ] - [ -0.0006378500000000, 0.0000000000000000, 0.0009141200000000 ] - [ -0.0003142500000000, 0.0000000000000000, -0.0004293900000000 ] - [ -0.0001571200000000, 0.0000000000000000, 0.0041040100000000 ] - [ 0.0001403600000000, 0.0000000000000000, -0.0002902300000000 ] - [ 0.0006416500000000, 0.0000000000000000, 0.0008648900000000 ] - [ -0.0002705100000000, 0.0000000000000000, -0.0001977600000000 ] - [ -0.0020094800000000, 0.0028863600000000, -0.0057629700000000 ] - [ -0.0011026500000000, -0.0003482100000000, 0.0005481600000000 ] - [ -0.0020094800000000, -0.0028863600000000, -0.0057629700000000 ] - [ -0.0011026500000000, 0.0003482100000000, 0.0005481600000000 ] - [ -0.0005750400000000, 0.0000820500000000, 0.0002365200000000 ] - [ 0.0004233500000000, -0.0004228900000000, -0.0000391700000000 ] - [ -0.0005750400000000, -0.0000820500000000, 0.0002365200000000 ] - [ 0.0004233500000000, 0.0004228900000000, -0.0000391700000000 ] - [ 0.0337254400000000, 0.0000000000000000, 0.0860483100000000 ] - [ -0.0001794100000000, 0.0000000000000000, -0.0001258300000000 ] - [ 0.0003163000000000, 0.0000000000000000, -0.0004894300000000 ] - [ -0.0000702800000000, 0.0000000000000000, -0.0001298100000000 ] - [ 0.0000783000000000, 0.0000000000000000, -0.0001237600000000 ] - [ -0.0000003400000000, 0.0000000000000000, -0.0001116300000000 ] - [ 0.0000347600000000, 0.0000000000000000, -0.0001212100000000 ] - [ -0.0000298900000000, 0.0000000000000000, -0.0001560100000000 ] - [ 0.0002282100000000, 0.0000000000000000, -0.0001005500000000 ] - [ -0.0003406800000000, 0.0000000000000000, -0.0010811000000000 ] - [ 0.0002537600000000, 0.0000000000000000, -0.0001760400000000 ] - [ 0.0005731000000000, 0.0000000000000000, -0.0001520600000000 ] - [ 0.0004734400000000, 0.0000000000000000, 0.0004233300000000 ] - [ 0.0003801400000000, 0.0000000000000000, -0.0001666000000000 ] - [ 0.0004341900000000, 0.0000000000000000, -0.0001959700000000 ] - [ 0.0003760000000000, 0.0000000000000000, -0.0001252100000000 ] - [ 0.0002430100000000, 0.0000000000000000, -0.0002406400000000 ] - [ -0.0014862800000000, 0.0000000000000000, 0.0007529600000000 ] - [ -0.0000296400000000, 0.0000000000000000, 0.0002384800000000 ] - [ 0.0000008400000000, 0.0000000000000000, 0.0001316700000000 ] - [ -0.0000265800000000, 0.0000000000000000, 0.0002428500000000 ] - [ 0.0000379400000000, 0.0000000000000000, 0.0003029600000000 ] - [ -0.0000171100000000, 0.0000000000000000, 0.0002098700000000 ] - [ 0.0000007500000000, 0.0000000000000000, 0.0003421300000000 ] - [ -0.0001337600000000, 0.0001701000000000, 0.0001952500000000 ] - [ -0.0001015700000000, -0.0003030900000000, 0.0000490800000000 ] - [ -0.0001337600000000, -0.0001701000000000, 0.0001952500000000 ] - [ -0.0001015700000000, 0.0003030900000000, 0.0000490800000000 ] - [ -0.0001013200000000, -0.0000016000000000, 0.0002158200000000 ] - [ 0.0000370800000000, -0.0000042900000000, 0.0001817500000000 ] - [ -0.0001013200000000, 0.0000016000000000, 0.0002158200000000 ] - [ 0.0000370800000000, 0.0000042900000000, 0.0001817500000000 ] - [ -0.0001093500000000, -0.0019443700000000, 0.0005415300000000 ] - [ -0.0004962300000000, 0.0000589500000000, 0.0001307800000000 ] - [ -0.0001093500000000, 0.0019443700000000, 0.0005415300000000 ] - [ -0.0004962300000000, -0.0000589500000000, 0.0001307800000000 ] - [ -0.0003589500000000, 0.0000150900000000, 0.0001704800000000 ] - [ -0.0003644300000000, -0.0000045100000000, 0.0001410200000000 ] - [ -0.0003589500000000, -0.0000150900000000, 0.0001704800000000 ] - [ -0.0003644300000000, 0.0000045100000000, 0.0001410200000000 ] - [ 0.0005817500000000, -0.0003018000000000, -0.0004450600000000 ] - [ -0.0000401200000000, 0.0000306600000000, -0.0002646200000000 ] - [ 0.0005817500000000, 0.0003018000000000, -0.0004450600000000 ] - [ -0.0000401200000000, -0.0000306600000000, -0.0002646200000000 ] - [ 0.0000519800000000, 0.0000388800000000, -0.0001250000000000 ] - [ 0.0000170200000000, -0.0001060000000000, -0.0002646200000000 ] - [ 0.0000519800000000, -0.0000388800000000, -0.0001250000000000 ] - [ 0.0000170200000000, 0.0001060000000000, -0.0002646200000000 ] - [ -0.0282078700000000, 0.0000000000000000, -0.0796139300000000 ] - [ 0.0000448300000000, 0.0000000000000000, 0.0001728200000000 ] - [ -0.0011066900000000, 0.0000000000000000, 0.0007089100000000 ] - [ -0.0000941200000000, 0.0000000000000000, 0.0002233600000000 ] - [ -0.0002145000000000, 0.0000000000000000, -0.0000554000000000 ] - [ -0.0004738800000000, 0.0000000000000000, 0.0003809700000000 ] - [ -0.0002282200000000, 0.0000000000000000, 0.0000031400000000 ] - [ -0.0004605800000000, 0.0000000000000000, 0.0003338800000000 ] - [ 0.0001119300000000, 0.0000000000000000, 0.0002446600000000 ] - [ -0.0007702100000000, 0.0000000000000000, 0.0009344300000000 ] - [ 0.0000927400000000, 0.0000000000000000, 0.0002802200000000 ] - [ -0.0008790800000000, 0.0000000000000000, -0.0003012100000000 ] - [ -0.0022209200000000, 0.0000000000000000, -0.0005913600000000 ] - [ -0.0004267900000000, 0.0000000000000000, -0.0002872300000000 ] - [ -0.0000106400000000, 0.0000000000000000, 0.0006141900000000 ] - [ -0.0001216400000000, 0.0000000000000000, -0.0001507600000000 ] - [ 0.0016564600000000, 0.0000000000000000, 0.0007297300000000 ] - [ 0.0008405600000000, 0.0000000000000000, -0.0002541900000000 ] - [ -0.0000108000000000, 0.0000000000000000, 0.0006436200000000 ] - [ 0.0001122400000000, 0.0000000000000000, 0.0001775600000000 ] - [ 0.0000537100000000, 0.0000000000000000, 0.0000119500000000 ] - [ -0.0001806100000000, 0.0000000000000000, 0.0000129800000000 ] - [ -0.0000365100000000, 0.0000000000000000, -0.0001525600000000 ] - [ -0.0001915200000000, 0.0000000000000000, -0.0000811500000000 ] - [ 0.0008541900000000, -0.0001419100000000, -0.0004845000000000 ] - [ 0.0004682900000000, 0.0003102300000000, 0.0000559000000000 ] - [ 0.0008541900000000, 0.0001419100000000, -0.0004845000000000 ] - [ 0.0004682900000000, -0.0003102300000000, 0.0000559000000000 ] - [ 0.0005933300000000, 0.0001103500000000, -0.0001743200000000 ] - [ 0.0005530900000000, 0.0000323700000000, -0.0003834500000000 ] - [ 0.0005933300000000, -0.0001103500000000, -0.0001743200000000 ] - [ 0.0005530900000000, -0.0000323700000000, -0.0003834500000000 ] - [ 0.0004059600000000, 0.0012615900000000, -0.0014959700000000 ] - [ 0.0005186200000000, -0.0001167200000000, 0.0001160300000000 ] - [ 0.0004059600000000, -0.0012615900000000, -0.0014959700000000 ] - [ 0.0005186200000000, 0.0001167200000000, 0.0001160300000000 ] - [ -0.0001027100000000, 0.0000120100000000, -0.0006034900000000 ] - [ 0.0004233300000000, 0.0000161700000000, -0.0000730800000000 ] - [ -0.0001027100000000, -0.0000120100000000, -0.0006034900000000 ] - [ 0.0004233300000000, -0.0000161700000000, -0.0000730800000000 ] - [ 0.0001790900000000, -0.0031458400000000, -0.0012986100000000 ] - [ 0.0003553300000000, 0.0000618400000000, 0.0001072200000000 ] - [ 0.0001790900000000, 0.0031458400000000, -0.0012986100000000 ] - [ 0.0003553300000000, -0.0000618400000000, 0.0001072200000000 ] - [ 0.0000745300000000, -0.0006137700000000, -0.0002160200000000 ] - [ 0.0000525100000000, 0.0001343000000000, 0.0000141400000000 ] - [ 0.0000745300000000, 0.0006137700000000, -0.0002160200000000 ] - [ 0.0000525100000000, -0.0001343000000000, 0.0000141400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000571400000000, -0.0038717100000000, -0.0000693600000000 ] - [ 0.0000766700000000, -0.0002184600000000, -0.0000808200000000 ] - [ 0.0000787800000000, 0.0034773300000000, -0.0000947400000000 ] - [ 0.0000735400000000, 0.0002162400000000, -0.0000841000000000 ] - [ 0.0000808700000000, 0.0009783600000000, -0.0000875600000000 ] - [ 0.0000721300000000, -0.0000497000000000, -0.0000831000000000 ] - [ 0.0000673700000000, 0.0005123400000000, -0.0000777800000000 ] - [ 0.0000747600000000, 0.0000413500000000, -0.0000827100000000 ] - [ -0.0048146300000000, 0.0025412200000000, -0.0059393900000000 ] - [ 0.0005263700000000, -0.0000104600000000, 0.0001544700000000 ] - [ 0.0047277900000000, 0.0025008300000000, 0.0061458000000000 ] - [ -0.0006680800000000, -0.0000169900000000, 0.0000111600000000 ] - [ -0.0001456200000000, -0.0000017600000000, 0.0001358000000000 ] - [ 0.0000311300000000, 0.0000078900000000, 0.0004209300000000 ] - [ 0.0000066200000000, -0.0000032800000000, 0.0000266600000000 ] - [ -0.0001818600000000, -0.0000030000000000, -0.0002495100000000 ] - [ 0.0004431200000000, -0.0091565800000000, 0.0019933300000000 ] - [ -0.0000079000000000, -0.0000115600000000, -0.0001383200000000 ] - [ -0.0000103600000000, 0.0012821000000000, -0.0001423900000000 ] - [ -0.0000087800000000, 0.0000081500000000, -0.0001422300000000 ] - [ -0.0000077500000000, -0.0000271400000000, -0.0001382900000000 ] - [ -0.0000092900000000, 0.0000189800000000, -0.0001409400000000 ] - [ -0.0000082200000000, 0.0000417500000000, -0.0001379700000000 ] - [ -0.0000091600000000, -0.0000206100000000, -0.0001419000000000 ] - [ 0.0003589500000000, -0.0000305200000000, -0.0001571000000000 ] - [ 0.0003670500000000, -0.0006975900000000, -0.0001479400000000 ] - [ 0.0003555400000000, 0.0000338000000000, -0.0001542500000000 ] - [ 0.0003561500000000, 0.0003183700000000, -0.0001573700000000 ] - [ 0.0003530200000000, 0.0001708000000000, -0.0001590400000000 ] - [ 0.0003555800000000, 0.0000315700000000, -0.0001551200000000 ] - [ 0.0003540000000000, -0.0001519000000000, -0.0001536200000000 ] - [ 0.0003554500000000, -0.0000498700000000, -0.0001547800000000 ] - [ -0.0000163300000000, 0.0001708200000000, 0.0002486300000000 ] - [ -0.0000103300000000, -0.0006986900000000, 0.0002460300000000 ] - [ -0.0000203800000000, -0.0001519500000000, 0.0002495400000000 ] - [ -0.0000228600000000, 0.0003186100000000, 0.0002494600000000 ] - [ -0.0000214800000000, 0.0000316000000000, 0.0002496700000000 ] - [ -0.0000212800000000, -0.0000304000000000, 0.0002493000000000 ] - [ -0.0000215700000000, -0.0000498900000000, 0.0002494900000000 ] - [ -0.0000221000000000, 0.0000336800000000, 0.0002485700000000 ] - [ -0.0001623000000000, -0.0000075700000000, 0.0001058300000000 ] - [ 0.0003122000000000, 0.0000796900000000, 0.0001320500000000 ] - [ 0.0001818200000000, -0.0000092700000000, 0.0001757900000000 ] - [ -0.0002937000000000, 0.0000753300000000, 0.0001511200000000 ] - [ 0.0000077400000000, 0.0003905000000000, 0.0000331200000000 ] - [ 0.0000137700000000, 0.0000010400000000, 0.0001499100000000 ] - [ 0.0000094200000000, 0.0003889100000000, 0.0002514600000000 ] - [ 0.0000050700000000, 0.0000006700000000, 0.0001346900000000 ] - [ 0.0006450700000000, 0.0019003100000000, -0.0008112700000000 ] - [ -0.0003323700000000, -0.0000034100000000, 0.0001860800000000 ] - [ -0.0013805800000000, 0.0019012900000000, 0.0011200100000000 ] - [ -0.0003784000000000, -0.0000032600000000, 0.0001223400000000 ] - [ -0.0003913700000000, 0.0000021200000000, 0.0000534600000000 ] - [ -0.0003393500000000, 0.0000007200000000, 0.0001815400000000 ] - [ -0.0003189100000000, 0.0000022000000000, 0.0002560200000000 ] - [ -0.0003724800000000, 0.0000005500000000, 0.0001293400000000 ] - [ 0.0006333200000000, 0.0018997100000000, 0.0023194400000000 ] - [ 0.0000107300000000, 0.0000003500000000, -0.0002496000000000 ] - [ -0.0006010400000000, 0.0019024400000000, -0.0028480100000000 ] - [ 0.0000269400000000, 0.0000009300000000, -0.0002509900000000 ] - [ 0.0000646000000000, -0.0000029000000000, -0.0002932200000000 ] - [ 0.0000421300000000, 0.0000026400000000, -0.0002542900000000 ] - [ -0.0000241400000000, -0.0000037600000000, -0.0002072700000000 ] - [ -0.0000027000000000, 0.0000016600000000, -0.0002450300000000 ] - [ -0.0008767000000000, 0.0046761300000000, -0.0019164400000000 ] - [ -0.0004182500000000, 0.0001060700000000, 0.0002504800000000 ] - [ -0.0004140100000000, -0.0019061800000000, 0.0002489900000000 ] - [ -0.0004170600000000, -0.0000964500000000, 0.0002554200000000 ] - [ -0.0004170800000000, 0.0000449000000000, 0.0002509400000000 ] - [ -0.0004154900000000, 0.0000157800000000, 0.0002531100000000 ] - [ -0.0004170000000000, -0.0000263900000000, 0.0002522500000000 ] - [ -0.0004155500000000, -0.0000151000000000, 0.0002548400000000 ] - [ -0.0002283300000000, 0.0000491800000000, 0.0002100700000000 ] - [ -0.0002274400000000, 0.0012887300000000, 0.0001939700000000 ] - [ -0.0002238500000000, -0.0000512700000000, 0.0002072100000000 ] - [ -0.0002214100000000, -0.0009868200000000, 0.0002123900000000 ] - [ -0.0002108200000000, 0.0002425600000000, 0.0002092000000000 ] - [ -0.0002259500000000, 0.0001578300000000, 0.0002058400000000 ] - [ -0.0002212600000000, -0.0005061200000000, 0.0002022900000000 ] - [ -0.0002215800000000, -0.0001893400000000, 0.0002060100000000 ] - [ -0.0000894200000000, 0.0004960100000000, 0.0000153000000000 ] - [ -0.0000969200000000, 0.0004681600000000, 0.0000168700000000 ] - [ -0.0000933600000000, -0.0002491200000000, 0.0000154500000000 ] - [ -0.0000887900000000, -0.0003424400000000, 0.0000159100000000 ] - [ -0.0000890900000000, -0.0000945700000000, 0.0000181500000000 ] - [ -0.0000904600000000, 0.0000306500000000, 0.0000145600000000 ] - [ -0.0000900100000000, 0.0001981400000000, 0.0000159400000000 ] - [ -0.0000881700000000, -0.0000332800000000, 0.0000162800000000 ] - [ 0.0006465200000000, -0.0000190900000000, -0.0005132700000000 ] - [ 0.0001321000000000, -0.0000480300000000, -0.0003816400000000 ] - [ 0.0001758600000000, -0.0000158400000000, 0.0000077000000000 ] - [ 0.0006983700000000, -0.0000422400000000, -0.0001296400000000 ] - [ 0.0002558300000000, 0.0008096500000000, -0.0014901700000000 ] - [ 0.0004066800000000, -0.0000053600000000, -0.0002315000000000 ] - [ 0.0005780700000000, 0.0008292300000000, 0.0009713800000000 ] - [ 0.0004217800000000, -0.0000038300000000, -0.0002797300000000 ] - [ -0.0002571900000000, -0.0007911600000000, 0.0005791900000000 ] - [ 0.0003344600000000, -0.0000125000000000, -0.0002858200000000 ] - [ 0.0007112900000000, -0.0007764800000000, -0.0009878900000000 ] - [ 0.0000999400000000, -0.0000097300000000, -0.0001281600000000 ] - [ 0.0004413700000000, -0.0000248700000000, -0.0003882200000000 ] - [ 0.0001995100000000, -0.0000006000000000, -0.0002415700000000 ] - [ 0.0000076100000000, -0.0000212600000000, -0.0000202500000000 ] - [ 0.0002460600000000, -0.0000002400000000, -0.0001727700000000 ] - [ 0.0041563500000000, -0.0044532900000000, -0.0039694900000000 ] - [ 0.0000799200000000, 0.0000005900000000, -0.0000421500000000 ] - [ -0.0040079200000000, -0.0044364800000000, 0.0039685100000000 ] - [ 0.0001052800000000, 0.0000013200000000, 0.0000144600000000 ] - [ 0.0001288300000000, -0.0001329800000000, 0.0001528900000000 ] - [ 0.0000706600000000, -0.0000027800000000, -0.0000162900000000 ] - [ 0.0000534400000000, -0.0001240000000000, -0.0001772600000000 ] - [ 0.0001136300000000, -0.0000016900000000, -0.0000143500000000 ]- atom: 17 displacement: [ -0.0049298757723391, 0.0000000000000000, 0.0087003634906424 ] forces: - [ -0.0036429700000000, 0.0000000000000000, 0.0044739100000000 ] - [ -0.0000828700000000, 0.0000000000000000, -0.0009570600000000 ] - [ -0.0011997500000000, 0.0000000000000000, 0.0011458300000000 ] - [ 0.0000465300000000, 0.0000000000000000, -0.0005695900000000 ] - [ 0.0007934900000000, 0.0000000000000000, 0.0049582300000000 ] - [ 0.0001040900000000, 0.0000000000000000, 0.0001941200000000 ] - [ 0.0007131600000000, 0.0000000000000000, 0.0013714500000000 ] - [ -0.0000385500000000, 0.0000000000000000, 0.0002037900000000 ] - [ 0.0012981700000000, -0.0005995800000000, -0.0027343000000000 ] - [ -0.0013945900000000, -0.0002449400000000, 0.0002353200000000 ] - [ 0.0012981700000000, 0.0005995800000000, -0.0027343000000000 ] - [ -0.0013945900000000, 0.0002449400000000, 0.0002353200000000 ] - [ -0.0005689000000000, 0.0000326000000000, 0.0005035600000000 ] - [ 0.0007002600000000, 0.0003595600000000, 0.0007937900000000 ] - [ -0.0005689000000000, -0.0000326000000000, 0.0005035600000000 ] - [ 0.0007002600000000, -0.0003595600000000, 0.0007937900000000 ] - [ -0.0644238700000000, 0.0000000000000000, -0.3573660200000000 ] - [ -0.0001073300000000, 0.0000000000000000, -0.0001609700000000 ] - [ 0.0004450400000000, 0.0000000000000000, -0.0007592900000000 ] - [ -0.0000506000000000, 0.0000000000000000, -0.0001600900000000 ] - [ 0.0000201900000000, 0.0000000000000000, -0.0000509200000000 ] - [ -0.0000304600000000, 0.0000000000000000, -0.0000970000000000 ] - [ -0.0000041700000000, 0.0000000000000000, -0.0000550700000000 ] - [ -0.0000070200000000, 0.0000000000000000, -0.0001103000000000 ] - [ 0.0002357600000000, 0.0000000000000000, -0.0001697800000000 ] - [ 0.0011541800000000, 0.0000000000000000, -0.0002626500000000 ] - [ 0.0002424500000000, 0.0000000000000000, -0.0001914800000000 ] - [ 0.0005873000000000, 0.0000000000000000, -0.0001867600000000 ] - [ 0.0004080400000000, 0.0000000000000000, 0.0001506800000000 ] - [ 0.0003495900000000, 0.0000000000000000, -0.0001409100000000 ] - [ 0.0004092900000000, 0.0000000000000000, -0.0001687500000000 ] - [ 0.0003499700000000, 0.0000000000000000, -0.0001134700000000 ] - [ 0.0000460400000000, 0.0000000000000000, 0.0001498200000000 ] - [ -0.0015188600000000, 0.0000000000000000, 0.0001976000000000 ] - [ 0.0000053100000000, 0.0000000000000000, 0.0001726000000000 ] - [ -0.0000385500000000, 0.0000000000000000, -0.0000095800000000 ] - [ 0.0000107300000000, 0.0000000000000000, 0.0002381600000000 ] - [ -0.0000259600000000, 0.0000000000000000, 0.0003933000000000 ] - [ 0.0000060200000000, 0.0000000000000000, 0.0002403300000000 ] - [ -0.0000074800000000, 0.0000000000000000, 0.0003730000000000 ] - [ -0.0001087700000000, 0.0000553800000000, 0.0001214400000000 ] - [ 0.0000327600000000, -0.0001572800000000, -0.0001027700000000 ] - [ -0.0001087700000000, -0.0000553800000000, 0.0001214400000000 ] - [ 0.0000327600000000, 0.0001572800000000, -0.0001027700000000 ] - [ -0.0001088800000000, -0.0000946900000000, 0.0001159100000000 ] - [ -0.0000100300000000, 0.0000046700000000, 0.0002364100000000 ] - [ -0.0001088800000000, 0.0000946900000000, 0.0001159100000000 ] - [ -0.0000100300000000, -0.0000046700000000, 0.0002364100000000 ] - [ -0.0007589300000000, -0.0025474300000000, 0.0002704900000000 ] - [ -0.0004885600000000, 0.0000138600000000, 0.0000898100000000 ] - [ -0.0007589300000000, 0.0025474300000000, 0.0002704900000000 ] - [ -0.0004885600000000, -0.0000138600000000, 0.0000898100000000 ] - [ -0.0003884700000000, -0.0000075200000000, 0.0001912700000000 ] - [ -0.0003072400000000, 0.0000028300000000, 0.0001749900000000 ] - [ -0.0003884700000000, 0.0000075200000000, 0.0001912700000000 ] - [ -0.0003072400000000, -0.0000028300000000, 0.0001749900000000 ] - [ 0.0006605700000000, 0.0010179500000000, -0.0001496200000000 ] - [ -0.0000381400000000, 0.0000169600000000, -0.0002720400000000 ] - [ 0.0006605700000000, -0.0010179500000000, -0.0001496200000000 ] - [ -0.0000381400000000, -0.0000169600000000, -0.0002720400000000 ] - [ 0.0000134200000000, 0.0000244000000000, -0.0000915600000000 ] - [ 0.0000493100000000, -0.0000348300000000, -0.0002293300000000 ] - [ 0.0000134200000000, -0.0000244000000000, -0.0000915600000000 ] - [ 0.0000493100000000, 0.0000348300000000, -0.0002293300000000 ] - [ 0.0632929100000000, 0.0000000000000000, 0.3535291500000000 ] - [ -0.0000453300000000, 0.0000000000000000, 0.0001816800000000 ] - [ -0.0011765800000000, 0.0000000000000000, 0.0009161000000000 ] - [ -0.0001210200000000, 0.0000000000000000, 0.0002388500000000 ] - [ -0.0000506700000000, 0.0000000000000000, -0.0002038600000000 ] - [ -0.0007175300000000, 0.0000000000000000, 0.0002190200000000 ] - [ -0.0000542900000000, 0.0000000000000000, -0.0001482400000000 ] - [ -0.0006829300000000, 0.0000000000000000, 0.0002817100000000 ] - [ 0.0000447300000000, 0.0000000000000000, 0.0002474000000000 ] - [ -0.0012185700000000, 0.0000000000000000, -0.0015699200000000 ] - [ 0.0000310100000000, 0.0000000000000000, 0.0002579600000000 ] - [ -0.0007993800000000, 0.0000000000000000, -0.0003016300000000 ] - [ -0.0014125900000000, 0.0000000000000000, -0.0005101300000000 ] - [ -0.0001435300000000, 0.0000000000000000, -0.0002086400000000 ] - [ -0.0002682700000000, 0.0000000000000000, 0.0000999600000000 ] - [ 0.0000665000000000, 0.0000000000000000, -0.0001663600000000 ] - [ 0.0004076200000000, 0.0000000000000000, 0.0010101800000000 ] - [ 0.0007195500000000, 0.0000000000000000, 0.0002754500000000 ] - [ 0.0002244300000000, 0.0000000000000000, 0.0011604400000000 ] - [ 0.0001552900000000, 0.0000000000000000, 0.0004830300000000 ] - [ -0.0000926900000000, 0.0000000000000000, -0.0002316600000000 ] - [ -0.0001353000000000, 0.0000000000000000, -0.0004469500000000 ] - [ -0.0001015500000000, 0.0000000000000000, -0.0003045300000000 ] - [ -0.0001052700000000, 0.0000000000000000, -0.0003608600000000 ] - [ 0.0010300800000000, -0.0000859200000000, -0.0003902000000000 ] - [ 0.0000449400000000, 0.0000528900000000, 0.0000815200000000 ] - [ 0.0010300800000000, 0.0000859200000000, -0.0003902000000000 ] - [ 0.0000449400000000, -0.0000528900000000, 0.0000815200000000 ] - [ 0.0003971900000000, -0.0000422300000000, -0.0002019200000000 ] - [ 0.0006212400000000, 0.0000009200000000, -0.0004926000000000 ] - [ 0.0003971900000000, 0.0000422300000000, -0.0002019200000000 ] - [ 0.0006212400000000, -0.0000009200000000, -0.0004926000000000 ] - [ 0.0012738800000000, 0.0018443400000000, -0.0015102400000000 ] - [ 0.0001871900000000, -0.0000671800000000, -0.0000196600000000 ] - [ 0.0012738800000000, -0.0018443400000000, -0.0015102400000000 ] - [ 0.0001871900000000, 0.0000671800000000, -0.0000196600000000 ] - [ 0.0001112900000000, -0.0000621700000000, -0.0006895800000000 ] - [ 0.0002632100000000, 0.0000165400000000, -0.0001663300000000 ] - [ 0.0001112900000000, 0.0000621700000000, -0.0006895800000000 ] - [ 0.0002632100000000, -0.0000165400000000, -0.0001663300000000 ] - [ 0.0007640700000000, -0.0028961700000000, 0.0011509000000000 ] - [ 0.0002801700000000, 0.0000530500000000, 0.0002410200000000 ] - [ 0.0007640700000000, 0.0028961700000000, 0.0011509000000000 ] - [ 0.0002801700000000, -0.0000530500000000, 0.0002410200000000 ] - [ 0.0001760500000000, -0.0003192300000000, -0.0004961900000000 ] - [ -0.0000139400000000, 0.0000470100000000, -0.0002507300000000 ] - [ 0.0001760500000000, 0.0003192300000000, -0.0004961900000000 ] - [ -0.0000139400000000, -0.0000470100000000, -0.0002507300000000 ]- atom: 17 displacement: [ 0.0049298757723391, 0.0000000000000000, -0.0087003634906424 ] forces: - [ 0.0038444800000000, 0.0000000000000000, -0.0046902600000000 ] - [ 0.0002272100000000, 0.0000000000000000, 0.0007886200000000 ] - [ 0.0013699700000000, 0.0000000000000000, -0.0013353400000000 ] - [ 0.0000955600000000, 0.0000000000000000, 0.0003997400000000 ] - [ -0.0005919600000000, 0.0000000000000000, -0.0050806100000000 ] - [ 0.0000312600000000, 0.0000000000000000, -0.0003678800000000 ] - [ -0.0005508300000000, 0.0000000000000000, -0.0015306900000000 ] - [ 0.0001752300000000, 0.0000000000000000, -0.0003775600000000 ] - [ -0.0015313200000000, 0.0007124700000000, 0.0028955500000000 ] - [ 0.0012428500000000, 0.0002462100000000, -0.0000646800000000 ] - [ -0.0015313200000000, -0.0007124700000000, 0.0028955500000000 ] - [ 0.0012428500000000, -0.0002462100000000, -0.0000646800000000 ] - [ 0.0004334300000000, -0.0000320200000000, -0.0003447900000000 ] - [ -0.0008555600000000, -0.0003617800000000, -0.0006373900000000 ] - [ 0.0004334300000000, 0.0000320200000000, -0.0003447900000000 ] - [ -0.0008555600000000, 0.0003617800000000, -0.0006373900000000 ] - [ 0.0566726100000000, 0.0000000000000000, 0.3399199500000000 ] - [ 0.0000889700000000, 0.0000000000000000, -0.0001197400000000 ] - [ -0.0004686600000000, 0.0000000000000000, 0.0004833800000000 ] - [ 0.0000319800000000, 0.0000000000000000, -0.0001241400000000 ] - [ -0.0000373100000000, 0.0000000000000000, -0.0002326900000000 ] - [ 0.0000120700000000, 0.0000000000000000, -0.0001876300000000 ] - [ -0.0000137000000000, 0.0000000000000000, -0.0002292500000000 ] - [ -0.0000118600000000, 0.0000000000000000, -0.0001752800000000 ] - [ 0.0004778300000000, 0.0000000000000000, -0.0001399400000000 ] - [ -0.0004402600000000, 0.0000000000000000, -0.0000394100000000 ] - [ 0.0004688500000000, 0.0000000000000000, -0.0001165800000000 ] - [ 0.0001219000000000, 0.0000000000000000, -0.0001243200000000 ] - [ 0.0002973300000000, 0.0000000000000000, -0.0004665100000000 ] - [ 0.0003614800000000, 0.0000000000000000, -0.0001700400000000 ] - [ 0.0002997300000000, 0.0000000000000000, -0.0001404600000000 ] - [ 0.0003609900000000, 0.0000000000000000, -0.0001970100000000 ] - [ -0.0000782700000000, 0.0000000000000000, 0.0003460900000000 ] - [ 0.0014738100000000, 0.0000000000000000, 0.0002941900000000 ] - [ -0.0000448000000000, 0.0000000000000000, 0.0003288100000000 ] - [ -0.0000014700000000, 0.0000000000000000, 0.0005090000000000 ] - [ -0.0000504500000000, 0.0000000000000000, 0.0002602200000000 ] - [ -0.0000125700000000, 0.0000000000000000, 0.0001056000000000 ] - [ -0.0000459900000000, 0.0000000000000000, 0.0002575500000000 ] - [ -0.0000322200000000, 0.0000000000000000, 0.0001257100000000 ] - [ 0.0001276000000000, -0.0000541200000000, 0.0001633000000000 ] - [ -0.0000134700000000, 0.0001587700000000, 0.0003868600000000 ] - [ 0.0001276000000000, 0.0000541200000000, 0.0001633000000000 ] - [ -0.0000134700000000, -0.0001587700000000, 0.0003868600000000 ] - [ 0.0001275900000000, 0.0000917300000000, 0.0001698500000000 ] - [ 0.0000290200000000, -0.0000045700000000, 0.0000475100000000 ] - [ 0.0001275900000000, -0.0000917300000000, 0.0001698500000000 ] - [ 0.0000290200000000, 0.0000045700000000, 0.0000475100000000 ] - [ 0.0000585100000000, 0.0025313300000000, 0.0000315600000000 ] - [ -0.0002213900000000, -0.0000134000000000, 0.0002209100000000 ] - [ 0.0000585100000000, -0.0025313300000000, 0.0000315600000000 ] - [ -0.0002213900000000, 0.0000134000000000, 0.0002209100000000 ] - [ -0.0003213500000000, 0.0000078000000000, 0.0001178600000000 ] - [ -0.0004042800000000, -0.0000029000000000, 0.0001337900000000 ] - [ -0.0003213500000000, -0.0000078000000000, 0.0001178600000000 ] - [ -0.0004042800000000, 0.0000029000000000, 0.0001337900000000 ] - [ -0.0006321100000000, -0.0010192800000000, -0.0003400900000000 ] - [ 0.0000762700000000, -0.0000170200000000, -0.0002279600000000 ] - [ -0.0006321100000000, 0.0010192800000000, -0.0003400900000000 ] - [ 0.0000762700000000, 0.0000170200000000, -0.0002279600000000 ] - [ 0.0000255000000000, -0.0000233700000000, -0.0004087000000000 ] - [ -0.0000116500000000, 0.0000348300000000, -0.0002719600000000 ] - [ 0.0000255000000000, 0.0000233700000000, -0.0004087000000000 ] - [ -0.0000116500000000, -0.0000348300000000, -0.0002719600000000 ] - [ -0.0563335800000000, 0.0000000000000000, -0.3357681500000000 ] - [ -0.0007836700000000, 0.0000000000000000, 0.0003197800000000 ] - [ 0.0003426500000000, 0.0000000000000000, -0.0004196400000000 ] - [ -0.0007079800000000, 0.0000000000000000, 0.0002722600000000 ] - [ -0.0007847700000000, 0.0000000000000000, 0.0007134700000000 ] - [ -0.0001089000000000, 0.0000000000000000, 0.0002939100000000 ] - [ -0.0007799300000000, 0.0000000000000000, 0.0006663000000000 ] - [ -0.0001445500000000, 0.0000000000000000, 0.0002302600000000 ] - [ -0.0004964300000000, 0.0000000000000000, 0.0001699300000000 ] - [ 0.0007785600000000, 0.0000000000000000, 0.0019993500000000 ] - [ -0.0004789700000000, 0.0000000000000000, 0.0001587800000000 ] - [ 0.0003602500000000, 0.0000000000000000, 0.0007258900000000 ] - [ 0.0009808500000000, 0.0000000000000000, 0.0009259000000000 ] - [ -0.0003083900000000, 0.0000000000000000, 0.0006193200000000 ] - [ -0.0001694900000000, 0.0000000000000000, 0.0003189700000000 ] - [ -0.0005103800000000, 0.0000000000000000, 0.0005770700000000 ] - [ -0.0005760700000000, 0.0000000000000000, -0.0009981200000000 ] - [ -0.0009059300000000, 0.0000000000000000, -0.0002452700000000 ] - [ -0.0004154100000000, 0.0000000000000000, -0.0011498200000000 ] - [ -0.0003365000000000, 0.0000000000000000, -0.0004533500000000 ] - [ -0.0000930000000000, 0.0000000000000000, 0.0002699100000000 ] - [ -0.0000502000000000, 0.0000000000000000, 0.0004818700000000 ] - [ -0.0000863400000000, 0.0000000000000000, 0.0003406500000000 ] - [ -0.0000761000000000, 0.0000000000000000, 0.0003965000000000 ] - [ -0.0002091300000000, 0.0000844100000000, -0.0001192000000000 ] - [ 0.0007887300000000, -0.0000540800000000, -0.0005926300000000 ] - [ -0.0002091300000000, -0.0000844100000000, -0.0001192000000000 ] - [ 0.0007887300000000, 0.0000540800000000, -0.0005926300000000 ] - [ 0.0004302700000000, 0.0000253300000000, -0.0002952600000000 ] - [ 0.0002109900000000, -0.0000016500000000, -0.0000174000000000 ] - [ 0.0004302700000000, -0.0000253300000000, -0.0002952600000000 ] - [ 0.0002109900000000, 0.0000016500000000, -0.0000174000000000 ] - [ -0.0008261700000000, -0.0018252700000000, 0.0010842900000000 ] - [ 0.0002632000000000, 0.0000661200000000, -0.0003931400000000 ] - [ -0.0008261700000000, 0.0018252700000000, 0.0010842900000000 ] - [ 0.0002632000000000, -0.0000661200000000, -0.0003931400000000 ] - [ 0.0003360400000000, 0.0000609400000000, 0.0002811800000000 ] - [ 0.0001821900000000, -0.0000164000000000, -0.0002432700000000 ] - [ 0.0003360400000000, -0.0000609400000000, 0.0002811800000000 ] - [ 0.0001821900000000, 0.0000164000000000, -0.0002432700000000 ] - [ -0.0005934600000000, 0.0029337400000000, -0.0012176500000000 ] - [ -0.0000923700000000, -0.0000527900000000, -0.0002692300000000 ] - [ -0.0005934600000000, -0.0029337400000000, -0.0012176500000000 ] - [ -0.0000923700000000, 0.0000527900000000, -0.0002692300000000 ] - [ 0.0000047700000000, 0.0003119400000000, 0.0004738900000000 ] - [ 0.0002019800000000, -0.0000471100000000, 0.0002271300000000 ] - [ 0.0000047700000000, -0.0003119400000000, 0.0004738900000000 ] - [ 0.0002019800000000, 0.0000471100000000, 0.0002271300000000 ]- atom: 25 displacement: [ 0.0099996819431000, 0.0000000000000000, -0.0000797561084800 ] forces: - [ 0.0058769200000000, 0.0000000000000000, 0.0008582200000000 ] - [ 0.0040829600000000, 0.0000000000000000, -0.0032280300000000 ] - [ 0.0017715700000000, 0.0000000000000000, 0.0004046500000000 ] - [ 0.0010136700000000, 0.0000000000000000, -0.0013664600000000 ] - [ 0.0002985000000000, 0.0000000000000000, -0.0002518300000000 ] - [ -0.0006055800000000, 0.0000000000000000, 0.0004873500000000 ] - [ 0.0003780400000000, 0.0000000000000000, -0.0001331400000000 ] - [ -0.0003346100000000, 0.0000000000000000, 0.0001798800000000 ] - [ 0.0001550900000000, 0.0003606000000000, -0.0009405600000000 ] - [ 0.0007183700000000, -0.0002447900000000, 0.0011528900000000 ] - [ 0.0001550900000000, -0.0003606000000000, -0.0009405600000000 ] - [ 0.0007183700000000, 0.0002447900000000, 0.0011528900000000 ] - [ -0.0031982000000000, -0.0006011300000000, 0.0003044900000000 ] - [ 0.0005386800000000, 0.0000330200000000, 0.0003054400000000 ] - [ -0.0031982000000000, 0.0006011300000000, 0.0003044900000000 ] - [ 0.0005386800000000, -0.0000330200000000, 0.0003054400000000 ] - [ 0.0001181100000000, 0.0000000000000000, -0.0002084400000000 ] - [ 0.0006962200000000, 0.0000000000000000, 0.0011830500000000 ] - [ 0.0000911900000000, 0.0000000000000000, -0.0002144700000000 ] - [ -0.0002245300000000, 0.0000000000000000, 0.0000033500000000 ] - [ -0.0001278300000000, 0.0000000000000000, -0.0001446600000000 ] - [ -0.0000347300000000, 0.0000000000000000, -0.0001629300000000 ] - [ -0.0000880500000000, 0.0000000000000000, -0.0001225300000000 ] - [ -0.0000305300000000, 0.0000000000000000, -0.0001603700000000 ] - [ -0.2768824600000000, 0.0000000000000000, 0.2341798800000000 ] - [ 0.0004209900000000, 0.0000000000000000, -0.0002270200000000 ] - [ -0.0004056900000000, 0.0000000000000000, -0.0002397100000000 ] - [ 0.0004299200000000, 0.0000000000000000, -0.0002041200000000 ] - [ 0.0004054500000000, 0.0000000000000000, -0.0001594700000000 ] - [ 0.0003877000000000, 0.0000000000000000, -0.0000602300000000 ] - [ 0.0003816400000000, 0.0000000000000000, -0.0001726500000000 ] - [ 0.0003607200000000, 0.0000000000000000, -0.0001104000000000 ] - [ -0.0005111500000000, 0.0000000000000000, -0.0003877900000000 ] - [ -0.0000051000000000, 0.0000000000000000, 0.0002477500000000 ] - [ -0.0001630700000000, 0.0000000000000000, 0.0000653100000000 ] - [ 0.0000171400000000, 0.0000000000000000, 0.0002332500000000 ] - [ 0.0002174500000000, 0.0000000000000000, 0.0000510000000000 ] - [ 0.0000274700000000, 0.0000000000000000, 0.0003612500000000 ] - [ -0.0000604300000000, 0.0000000000000000, 0.0002095700000000 ] - [ 0.0000031700000000, 0.0000000000000000, 0.0003656000000000 ] - [ -0.0002244400000000, 0.0010180000000000, -0.0004641400000000 ] - [ 0.0001495800000000, 0.0000244500000000, 0.0000675900000000 ] - [ -0.0002244400000000, -0.0010180000000000, -0.0004641400000000 ] - [ 0.0001495800000000, -0.0000244500000000, 0.0000675900000000 ] - [ 0.0000124000000000, -0.0000347800000000, 0.0001060100000000 ] - [ 0.0000192500000000, 0.0000170400000000, 0.0002034500000000 ] - [ 0.0000124000000000, 0.0000347800000000, 0.0001060100000000 ] - [ 0.0000192500000000, -0.0000170400000000, 0.0002034500000000 ] - [ -0.0002639100000000, 0.0000046800000000, 0.0001244900000000 ] - [ -0.0005790100000000, -0.0001574900000000, 0.0002575200000000 ] - [ -0.0002639100000000, -0.0000046800000000, 0.0001244900000000 ] - [ -0.0005790100000000, 0.0001574900000000, 0.0002575200000000 ] - [ -0.0003141800000000, 0.0000555100000000, 0.0002670900000000 ] - [ -0.0003193800000000, -0.0000945500000000, 0.0002707200000000 ] - [ -0.0003141800000000, -0.0000555100000000, 0.0002670900000000 ] - [ -0.0003193800000000, 0.0000945500000000, 0.0002707200000000 ] - [ 0.0000679100000000, -0.0000076200000000, -0.0002394300000000 ] - [ 0.0003210100000000, -0.0025462100000000, 0.0000430300000000 ] - [ 0.0000679100000000, 0.0000076200000000, -0.0002394300000000 ] - [ 0.0003210100000000, 0.0025462100000000, 0.0000430300000000 ] - [ 0.0000301800000000, 0.0000139200000000, -0.0001020300000000 ] - [ 0.0000136900000000, 0.0000027500000000, -0.0003015100000000 ] - [ 0.0000301800000000, -0.0000139200000000, -0.0001020300000000 ] - [ 0.0000136900000000, -0.0000027500000000, -0.0003015100000000 ] - [ -0.0007938500000000, 0.0000000000000000, 0.0005243900000000 ] - [ -0.0005966900000000, 0.0000000000000000, -0.0005822600000000 ] - [ -0.0007342100000000, 0.0000000000000000, 0.0004559800000000 ] - [ -0.0001337300000000, 0.0000000000000000, -0.0001916800000000 ] - [ 0.0001973000000000, 0.0000000000000000, -0.0006836200000000 ] - [ -0.0006284500000000, 0.0000000000000000, 0.0003810100000000 ] - [ 0.0004201900000000, 0.0000000000000000, -0.0005944700000000 ] - [ -0.0006877700000000, 0.0000000000000000, 0.0004241400000000 ] - [ 0.2739444100000000, 0.0000000000000000, -0.2315403000000000 ] - [ -0.0008039200000000, 0.0000000000000000, 0.0001220300000000 ] - [ 0.0007292400000000, 0.0000000000000000, 0.0005369800000000 ] - [ -0.0007551900000000, 0.0000000000000000, 0.0000989400000000 ] - [ -0.0001017400000000, 0.0000000000000000, 0.0004867700000000 ] - [ -0.0004686300000000, 0.0000000000000000, -0.0000778700000000 ] - [ -0.0000640800000000, 0.0000000000000000, 0.0004253300000000 ] - [ -0.0003837100000000, 0.0000000000000000, -0.0000399900000000 ] - [ -0.0011390300000000, 0.0000000000000000, 0.0017640900000000 ] - [ -0.0004906600000000, 0.0000000000000000, 0.0001544000000000 ] - [ -0.0002431400000000, 0.0000000000000000, 0.0007672400000000 ] - [ -0.0005560100000000, 0.0000000000000000, -0.0000474100000000 ] - [ -0.0001144900000000, 0.0000000000000000, 0.0014044300000000 ] - [ -0.0001924300000000, 0.0000000000000000, -0.0002377800000000 ] - [ -0.0001599500000000, 0.0000000000000000, 0.0001095300000000 ] - [ -0.0001737200000000, 0.0000000000000000, -0.0002294800000000 ] - [ 0.0010886900000000, -0.0028955200000000, -0.0014191600000000 ] - [ -0.0000443000000000, -0.0003195000000000, -0.0000872000000000 ] - [ 0.0010886900000000, 0.0028955200000000, -0.0014191600000000 ] - [ -0.0000443000000000, 0.0003195000000000, -0.0000872000000000 ] - [ 0.0002637000000000, 0.0000471700000000, -0.0000460000000000 ] - [ 0.0005429100000000, 0.0000527700000000, -0.0005460400000000 ] - [ 0.0002637000000000, -0.0000471700000000, -0.0000460000000000 ] - [ 0.0005429100000000, -0.0000527700000000, -0.0005460400000000 ] - [ -0.0000865100000000, 0.0000010200000000, -0.0002662200000000 ] - [ 0.0006993400000000, 0.0000532000000000, -0.0000545800000000 ] - [ -0.0000865100000000, -0.0000010200000000, -0.0002662200000000 ] - [ 0.0006993400000000, -0.0000532000000000, -0.0000545800000000 ] - [ -0.0002017500000000, -0.0000862300000000, -0.0006731400000000 ] - [ 0.0002781700000000, -0.0000416900000000, -0.0002179600000000 ] - [ -0.0002017500000000, 0.0000862300000000, -0.0006731400000000 ] - [ 0.0002781700000000, 0.0000416900000000, -0.0002179600000000 ] - [ -0.0002692200000000, -0.0000620900000000, 0.0003230000000000 ] - [ -0.0015610600000000, 0.0018435500000000, -0.0002735600000000 ] - [ -0.0002692200000000, 0.0000620900000000, 0.0003230000000000 ] - [ -0.0015610600000000, -0.0018435500000000, -0.0002735600000000 ] - [ 0.0002701900000000, -0.0000674200000000, -0.0000770800000000 ] - [ 0.0001053600000000, 0.0000165400000000, -0.0000702500000000 ] - [ 0.0002701900000000, 0.0000674200000000, -0.0000770800000000 ] - [ 0.0001053600000000, -0.0000165400000000, -0.0000702500000000 ]- atom: 25 displacement: [ -0.0099996819431000, 0.0000000000000000, 0.0000797561084800 ] forces: - [ -0.0058042400000000, 0.0000000000000000, -0.0010469100000000 ] - [ -0.0039223300000000, 0.0000000000000000, 0.0029888500000000 ] - [ -0.0016617400000000, 0.0000000000000000, -0.0005807900000000 ] - [ -0.0008685300000000, 0.0000000000000000, 0.0011784900000000 ] - [ -0.0001520000000000, 0.0000000000000000, 0.0000922600000000 ] - [ 0.0007511100000000, 0.0000000000000000, -0.0006536500000000 ] - [ -0.0002324900000000, 0.0000000000000000, -0.0000275200000000 ] - [ 0.0004801900000000, 0.0000000000000000, -0.0003466300000000 ] - [ -0.0003054400000000, -0.0003618900000000, 0.0011229300000000 ] - [ -0.0008600700000000, 0.0002459900000000, -0.0009798900000000 ] - [ -0.0003054400000000, 0.0003618900000000, 0.0011229300000000 ] - [ -0.0008600700000000, -0.0002459900000000, -0.0009798900000000 ] - [ 0.0030929300000000, 0.0007127900000000, -0.0000566500000000 ] - [ -0.0006962300000000, -0.0000319300000000, -0.0001390400000000 ] - [ 0.0030929300000000, -0.0007127900000000, -0.0000566500000000 ] - [ -0.0006962300000000, 0.0000319300000000, -0.0001390400000000 ] - [ -0.0001377200000000, 0.0000000000000000, -0.0000757500000000 ] - [ -0.0007178300000000, 0.0000000000000000, -0.0014535200000000 ] - [ -0.0001104200000000, 0.0000000000000000, -0.0000690600000000 ] - [ 0.0002057200000000, 0.0000000000000000, -0.0002877700000000 ] - [ 0.0001038000000000, 0.0000000000000000, -0.0001366000000000 ] - [ 0.0000151600000000, 0.0000000000000000, -0.0001201400000000 ] - [ 0.0000716300000000, 0.0000000000000000, -0.0001596500000000 ] - [ 0.0000105400000000, 0.0000000000000000, -0.0001230900000000 ] - [ 0.2665928700000000, 0.0000000000000000, -0.2192150000000000 ] - [ 0.0002909500000000, 0.0000000000000000, -0.0000848700000000 ] - [ 0.0011267900000000, 0.0000000000000000, -0.0000693200000000 ] - [ 0.0002821400000000, 0.0000000000000000, -0.0001070500000000 ] - [ 0.0003052200000000, 0.0000000000000000, -0.0001502400000000 ] - [ 0.0003245200000000, 0.0000000000000000, -0.0002498500000000 ] - [ 0.0003285200000000, 0.0000000000000000, -0.0001363100000000 ] - [ 0.0003500400000000, 0.0000000000000000, -0.0001993100000000 ] - [ 0.0004827100000000, 0.0000000000000000, 0.0008832800000000 ] - [ -0.0000351300000000, 0.0000000000000000, 0.0002525100000000 ] - [ 0.0001249800000000, 0.0000000000000000, 0.0004373600000000 ] - [ -0.0000588600000000, 0.0000000000000000, 0.0002662000000000 ] - [ -0.0002603000000000, 0.0000000000000000, 0.0004562400000000 ] - [ -0.0000659600000000, 0.0000000000000000, 0.0001371900000000 ] - [ 0.0000201800000000, 0.0000000000000000, 0.0002908100000000 ] - [ -0.0000439800000000, 0.0000000000000000, 0.0001325100000000 ] - [ 0.0002567000000000, -0.0010194500000000, 0.0007507700000000 ] - [ -0.0001311200000000, -0.0000233600000000, 0.0002157100000000 ] - [ 0.0002567000000000, 0.0010194500000000, 0.0007507700000000 ] - [ -0.0001311200000000, 0.0000233600000000, 0.0002157100000000 ] - [ 0.0000060400000000, 0.0000349300000000, 0.0001801300000000 ] - [ -0.0000000200000000, -0.0000168700000000, 0.0000815400000000 ] - [ 0.0000060400000000, -0.0000349300000000, 0.0001801300000000 ] - [ -0.0000000200000000, 0.0000168700000000, 0.0000815400000000 ] - [ -0.0004471600000000, -0.0000045900000000, 0.0001852500000000 ] - [ -0.0001319800000000, 0.0001587200000000, 0.0000516700000000 ] - [ -0.0004471600000000, 0.0000045900000000, 0.0001852500000000 ] - [ -0.0001319800000000, -0.0001587200000000, 0.0000516700000000 ] - [ -0.0003955200000000, -0.0000539900000000, 0.0000410000000000 ] - [ -0.0003906500000000, 0.0000916300000000, 0.0000388200000000 ] - [ -0.0003955200000000, 0.0000539900000000, 0.0000410000000000 ] - [ -0.0003906500000000, -0.0000916300000000, 0.0000388200000000 ] - [ -0.0000292300000000, 0.0000077200000000, -0.0002609200000000 ] - [ -0.0002944100000000, 0.0025298600000000, -0.0005480000000000 ] - [ -0.0000292300000000, -0.0000077200000000, -0.0002609200000000 ] - [ -0.0002944100000000, -0.0025298600000000, -0.0005480000000000 ] - [ 0.0000097900000000, -0.0000133000000000, -0.0003990800000000 ] - [ 0.0000259500000000, -0.0000029600000000, -0.0001969600000000 ] - [ 0.0000097900000000, 0.0000133000000000, -0.0003990800000000 ] - [ 0.0000259500000000, 0.0000029600000000, -0.0001969600000000 ] - [ -0.0000318600000000, 0.0000000000000000, -0.0000150000000000 ] - [ -0.0002335500000000, 0.0000000000000000, 0.0010848700000000 ] - [ -0.0000928400000000, 0.0000000000000000, 0.0000506900000000 ] - [ -0.0006981300000000, 0.0000000000000000, 0.0007016600000000 ] - [ -0.0010510700000000, 0.0000000000000000, 0.0011728300000000 ] - [ -0.0001939000000000, 0.0000000000000000, 0.0001289500000000 ] - [ -0.0012603100000000, 0.0000000000000000, 0.0011180500000000 ] - [ -0.0001364800000000, 0.0000000000000000, 0.0000872500000000 ] - [ -0.2633457200000000, 0.0000000000000000, 0.2165892400000000 ] - [ 0.0003602000000000, 0.0000000000000000, 0.0002977400000000 ] - [ -0.0011862600000000, 0.0000000000000000, -0.0001115300000000 ] - [ 0.0003164100000000, 0.0000000000000000, 0.0003177200000000 ] - [ -0.0003414600000000, 0.0000000000000000, -0.0000785800000000 ] - [ 0.0000217600000000, 0.0000000000000000, 0.0004911600000000 ] - [ -0.0003799600000000, 0.0000000000000000, -0.0000143800000000 ] - [ -0.0000599400000000, 0.0000000000000000, 0.0004505000000000 ] - [ 0.0009523000000000, 0.0000000000000000, -0.0017542200000000 ] - [ 0.0003067200000000, 0.0000000000000000, -0.0001179500000000 ] - [ 0.0000646700000000, 0.0000000000000000, -0.0007516400000000 ] - [ 0.0003737300000000, 0.0000000000000000, 0.0000789100000000 ] - [ -0.0000697100000000, 0.0000000000000000, -0.0013855400000000 ] - [ 0.0000082300000000, 0.0000000000000000, 0.0002684800000000 ] - [ -0.0000216600000000, 0.0000000000000000, -0.0000865100000000 ] - [ -0.0000060900000000, 0.0000000000000000, 0.0002610200000000 ] - [ -0.0002837800000000, 0.0029333800000000, 0.0009406000000000 ] - [ 0.0008813000000000, 0.0003119800000000, -0.0004231200000000 ] - [ -0.0002837800000000, -0.0029333800000000, 0.0009406000000000 ] - [ 0.0008813000000000, -0.0003119800000000, -0.0004231200000000 ] - [ 0.0005694500000000, -0.0000470000000000, -0.0004718100000000 ] - [ 0.0002875100000000, -0.0000530200000000, 0.0000326300000000 ] - [ 0.0005694500000000, 0.0000470000000000, -0.0004718100000000 ] - [ 0.0002875100000000, 0.0000530200000000, 0.0000326300000000 ] - [ 0.0005306200000000, -0.0000015400000000, -0.0001490000000000 ] - [ -0.0002570900000000, -0.0000538100000000, -0.0003603100000000 ] - [ 0.0005306200000000, 0.0000015400000000, -0.0001490000000000 ] - [ -0.0002570900000000, 0.0000538100000000, -0.0003603100000000 ] - [ 0.0006516300000000, 0.0000840900000000, 0.0002657200000000 ] - [ 0.0001820500000000, 0.0000247200000000, -0.0002005400000000 ] - [ 0.0006516300000000, -0.0000840900000000, 0.0002657200000000 ] - [ 0.0001820500000000, -0.0000247200000000, -0.0002005400000000 ] - [ 0.0004590600000000, 0.0000611200000000, -0.0003567300000000 ] - [ 0.0017352100000000, -0.0018242300000000, 0.0002488300000000 ] - [ 0.0004590600000000, -0.0000611200000000, -0.0003567300000000 ] - [ 0.0017352100000000, 0.0018242300000000, 0.0002488300000000 ] - [ -0.0000908100000000, 0.0000659300000000, 0.0000442000000000 ] - [ 0.0000799400000000, -0.0000164300000000, 0.0000390600000000 ] - [ -0.0000908100000000, -0.0000659300000000, 0.0000442000000000 ] - [ 0.0000799400000000, 0.0000164300000000, 0.0000390600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000925100000000, -0.0038719200000000, -0.0000758700000000 ] - [ 0.0000675400000000, 0.0009808800000000, -0.0000897600000000 ] - [ 0.0000590800000000, 0.0034773200000000, -0.0000822600000000 ] - [ 0.0000813700000000, 0.0005113800000000, -0.0000834500000000 ] - [ 0.0000750800000000, -0.0000504200000000, -0.0000858000000000 ] - [ 0.0000735600000000, -0.0002191900000000, -0.0000892100000000 ] - [ 0.0000736200000000, 0.0000416000000000, -0.0000877300000000 ] - [ 0.0000721900000000, 0.0002168400000000, -0.0000858700000000 ] - [ 0.0001665900000000, 0.0000087700000000, -0.0001747700000000 ] - [ -0.0003119200000000, -0.0000105200000000, -0.0004691400000000 ] - [ -0.0003070300000000, -0.0000037300000000, 0.0003450900000000 ] - [ 0.0001605600000000, -0.0000171700000000, 0.0006357700000000 ] - [ -0.0029182900000000, 0.0025410200000000, 0.0072022400000000 ] - [ 0.0000083900000000, -0.0000013900000000, 0.0001222300000000 ] - [ 0.0027783000000000, 0.0025023700000000, -0.0071033500000000 ] - [ -0.0001625100000000, -0.0000035800000000, 0.0000449800000000 ] - [ -0.0000094100000000, -0.0000305900000000, -0.0001429800000000 ] - [ -0.0000166300000000, -0.0006975200000000, -0.0001450100000000 ] - [ -0.0000096200000000, 0.0000338800000000, -0.0001418200000000 ] - [ -0.0000086000000000, 0.0003183000000000, -0.0001412700000000 ] - [ -0.0000109500000000, 0.0001705900000000, -0.0001387800000000 ] - [ -0.0000087400000000, 0.0000314900000000, -0.0001414100000000 ] - [ -0.0000089300000000, -0.0001516900000000, -0.0001397100000000 ] - [ -0.0000090900000000, -0.0000497700000000, -0.0001421200000000 ] - [ 0.0019818900000000, -0.0091587000000000, -0.0016158900000000 ] - [ 0.0003569800000000, -0.0000271800000000, -0.0001571200000000 ] - [ 0.0003558900000000, 0.0012819400000000, -0.0001535600000000 ] - [ 0.0003569800000000, 0.0000418000000000, -0.0001564200000000 ] - [ 0.0003553800000000, 0.0000190700000000, -0.0001545300000000 ] - [ 0.0003558800000000, -0.0000115100000000, -0.0001560400000000 ] - [ 0.0003553000000000, -0.0000207200000000, -0.0001549100000000 ] - [ 0.0003549700000000, 0.0000080800000000, -0.0001553000000000 ] - [ -0.0000138100000000, -0.0006987000000000, 0.0002383500000000 ] - [ -0.0000198800000000, 0.0000312600000000, 0.0002498800000000 ] - [ -0.0000193500000000, 0.0003183400000000, 0.0002515800000000 ] - [ -0.0000216000000000, -0.0000495500000000, 0.0002490900000000 ] - [ -0.0000233100000000, 0.0001704700000000, 0.0002536100000000 ] - [ -0.0000200300000000, -0.0000304400000000, 0.0002492400000000 ] - [ -0.0000203300000000, -0.0001517400000000, 0.0002496700000000 ] - [ -0.0000219900000000, 0.0000337100000000, 0.0002488100000000 ] - [ 0.0019273600000000, 0.0018995300000000, -0.0016755700000000 ] - [ -0.0000505100000000, -0.0000028000000000, 0.0001247000000000 ] - [ -0.0019309900000000, 0.0019022100000000, 0.0019785700000000 ] - [ 0.0000685000000000, -0.0000038800000000, 0.0001597700000000 ] - [ -0.0000058400000000, 0.0000027200000000, 0.0001237800000000 ] - [ 0.0000140000000000, 0.0000006600000000, 0.0001491300000000 ] - [ 0.0000253700000000, 0.0000015700000000, 0.0001609600000000 ] - [ 0.0000047200000000, 0.0000006000000000, 0.0001363800000000 ] - [ -0.0003492700000000, 0.0000010400000000, 0.0001460100000000 ] - [ -0.0005163200000000, 0.0000794500000000, -0.0001017800000000 ] - [ -0.0003619700000000, 0.0000006800000000, 0.0001647100000000 ] - [ -0.0001943100000000, 0.0000756000000000, 0.0004112500000000 ] - [ -0.0003003400000000, -0.0000075500000000, 0.0003207600000000 ] - [ -0.0004486100000000, 0.0003905200000000, 0.0002108600000000 ] - [ -0.0004117700000000, -0.0000092800000000, -0.0000123000000000 ] - [ -0.0002616900000000, 0.0003889000000000, 0.0001009500000000 ] - [ -0.0000514300000000, 0.0000020500000000, -0.0001684600000000 ] - [ -0.0013142200000000, 0.0018982900000000, -0.0006339500000000 ] - [ 0.0000898100000000, 0.0000022700000000, -0.0003319700000000 ] - [ 0.0013642600000000, 0.0018996600000000, 0.0001561100000000 ] - [ 0.0000334100000000, -0.0000032800000000, -0.0002861900000000 ] - [ 0.0000325200000000, 0.0000006700000000, -0.0002778600000000 ] - [ 0.0000059300000000, -0.0000033900000000, -0.0002128900000000 ] - [ 0.0000074500000000, 0.0000006000000000, -0.0002219500000000 ] - [ -0.0004158700000000, 0.0000313400000000, 0.0002578400000000 ] - [ -0.0004117000000000, 0.0004671100000000, 0.0002537100000000 ] - [ -0.0004157500000000, -0.0000336600000000, 0.0002544300000000 ] - [ -0.0004157300000000, -0.0003413400000000, 0.0002546800000000 ] - [ -0.0004168300000000, 0.0004965600000000, 0.0002438200000000 ] - [ -0.0004136200000000, -0.0000940800000000, 0.0002525500000000 ] - [ -0.0004130000000000, -0.0002494700000000, 0.0002541600000000 ] - [ -0.0004153200000000, 0.0001978200000000, 0.0002546400000000 ] - [ -0.0018775800000000, 0.0046794500000000, 0.0016953800000000 ] - [ -0.0002245700000000, 0.0000450300000000, 0.0002101200000000 ] - [ -0.0002296900000000, -0.0019062500000000, 0.0002098400000000 ] - [ -0.0002220800000000, -0.0000264500000000, 0.0002083300000000 ] - [ -0.0002224600000000, 0.0000150200000000, 0.0002066300000000 ] - [ -0.0002221800000000, 0.0001063200000000, 0.0002096100000000 ] - [ -0.0002222300000000, -0.0000142500000000, 0.0002074800000000 ] - [ -0.0002209400000000, -0.0000966600000000, 0.0002078000000000 ] - [ -0.0001092200000000, 0.0012895300000000, 0.0000214300000000 ] - [ -0.0000911800000000, 0.0001581800000000, 0.0000183600000000 ] - [ -0.0000903300000000, -0.0009871700000000, 0.0000087900000000 ] - [ -0.0000896400000000, -0.0001899400000000, 0.0000158400000000 ] - [ -0.0000932300000000, 0.0002432100000000, 0.0000044400000000 ] - [ -0.0000911300000000, 0.0000484100000000, 0.0000162300000000 ] - [ -0.0000942600000000, -0.0005070300000000, 0.0000177400000000 ] - [ -0.0000883700000000, -0.0000508500000000, 0.0000170600000000 ] - [ -0.0050414200000000, -0.0044528300000000, -0.0017957300000000 ] - [ 0.0005417300000000, -0.0001334400000000, -0.0003707000000000 ] - [ 0.0059142900000000, -0.0044362400000000, 0.0013036500000000 ] - [ 0.0002925400000000, -0.0001242100000000, -0.0001424600000000 ] - [ 0.0004247600000000, -0.0000028600000000, -0.0002348300000000 ] - [ 0.0003969900000000, 0.0000001300000000, -0.0002309000000000 ] - [ 0.0004039900000000, -0.0000018100000000, -0.0002769800000000 ] - [ 0.0004347800000000, 0.0000015500000000, -0.0002798700000000 ] - [ 0.0002448900000000, -0.0000052300000000, -0.0002099600000000 ] - [ 0.0002552100000000, -0.0000475800000000, 0.0001026200000000 ] - [ 0.0002013100000000, -0.0000039400000000, -0.0002027200000000 ] - [ 0.0001881100000000, -0.0000428200000000, -0.0005141300000000 ] - [ -0.0001168200000000, -0.0000194900000000, -0.0002788000000000 ] - [ -0.0007663000000000, 0.0008092200000000, 0.0005476300000000 ] - [ 0.0005697500000000, -0.0000155100000000, -0.0001316400000000 ] - [ 0.0012044400000000, 0.0008288600000000, -0.0009609000000000 ] - [ -0.0001720500000000, -0.0000243900000000, -0.0001130400000000 ] - [ 0.0010087200000000, -0.0007904400000000, 0.0000073700000000 ] - [ 0.0003611000000000, -0.0000213200000000, 0.0000776300000000 ] - [ -0.0008241400000000, -0.0007760700000000, -0.0000470500000000 ] - [ -0.0000319600000000, -0.0000127000000000, -0.0000702700000000 ] - [ 0.0000772300000000, -0.0000005200000000, 0.0000239800000000 ] - [ 0.0002173200000000, -0.0000091500000000, 0.0000509300000000 ] - [ 0.0001063700000000, 0.0000000100000000, -0.0000521700000000 ]- atom: 25 displacement: [ -0.0049298757723391, 0.0000000000000000, 0.0087003634906424 ] forces: - [ -0.0010332800000000, 0.0000000000000000, -0.0023256100000000 ] - [ -0.0002224400000000, 0.0000000000000000, 0.0011582600000000 ] - [ -0.0004381400000000, 0.0000000000000000, -0.0004647300000000 ] - [ -0.0003337100000000, 0.0000000000000000, 0.0002303300000000 ] - [ -0.0003695900000000, 0.0000000000000000, 0.0001346200000000 ] - [ 0.0003820800000000, 0.0000000000000000, 0.0003887300000000 ] - [ -0.0001633500000000, 0.0000000000000000, 0.0003235600000000 ] - [ 0.0003797900000000, 0.0000000000000000, 0.0001596300000000 ] - [ -0.0006640500000000, -0.0007946100000000, 0.0007599900000000 ] - [ 0.0000487500000000, -0.0000989200000000, -0.0003304300000000 ] - [ -0.0006640500000000, 0.0007946100000000, 0.0007599900000000 ] - [ 0.0000487500000000, 0.0000989200000000, -0.0003304300000000 ] - [ -0.0010284200000000, 0.0035711600000000, 0.0044996100000000 ] - [ -0.0003111000000000, 0.0000507000000000, 0.0002216900000000 ] - [ -0.0010284200000000, -0.0035711600000000, 0.0044996100000000 ] - [ -0.0003111000000000, -0.0000507000000000, 0.0002216900000000 ] - [ -0.0001217400000000, 0.0000000000000000, -0.0001519500000000 ] - [ 0.0004463900000000, 0.0000000000000000, -0.0004544100000000 ] - [ -0.0000410400000000, 0.0000000000000000, -0.0001329800000000 ] - [ 0.0000950900000000, 0.0000000000000000, -0.0002480200000000 ] - [ -0.0004519900000000, 0.0000000000000000, -0.0001174800000000 ] - [ 0.0000138000000000, 0.0000000000000000, -0.0001109900000000 ] - [ 0.0000665700000000, 0.0000000000000000, -0.0001451600000000 ] - [ -0.0000243300000000, 0.0000000000000000, -0.0001060300000000 ] - [ 0.3169971000000000, 0.0000000000000000, -0.2887119500000000 ] - [ 0.0002619700000000, 0.0000000000000000, -0.0001694700000000 ] - [ 0.0006620600000000, 0.0000000000000000, -0.0001769400000000 ] - [ 0.0002774200000000, 0.0000000000000000, -0.0001553300000000 ] - [ 0.0003269900000000, 0.0000000000000000, -0.0001736500000000 ] - [ 0.0004228700000000, 0.0000000000000000, -0.0001104400000000 ] - [ 0.0003267000000000, 0.0000000000000000, -0.0001114200000000 ] - [ 0.0003916000000000, 0.0000000000000000, -0.0001531000000000 ] - [ 0.0000298700000000, 0.0000000000000000, 0.0019750500000000 ] - [ -0.0000573100000000, 0.0000000000000000, 0.0002366300000000 ] - [ 0.0000196900000000, 0.0000000000000000, 0.0002472000000000 ] - [ -0.0000434700000000, 0.0000000000000000, 0.0002332300000000 ] - [ 0.0001822500000000, 0.0000000000000000, 0.0000605600000000 ] - [ 0.0000452200000000, 0.0000000000000000, 0.0002204600000000 ] - [ -0.0000551400000000, 0.0000000000000000, 0.0002427300000000 ] - [ -0.0000114700000000, 0.0000000000000000, 0.0002312100000000 ] - [ -0.0002047900000000, -0.0013406200000000, 0.0003658200000000 ] - [ -0.0000401300000000, 0.0000150800000000, 0.0001249100000000 ] - [ -0.0002047900000000, 0.0013406200000000, 0.0003658200000000 ] - [ -0.0000401300000000, -0.0000150800000000, 0.0001249100000000 ] - [ -0.0000052200000000, -0.0000711300000000, 0.0001893700000000 ] - [ 0.0000169600000000, 0.0000137100000000, 0.0001399400000000 ] - [ -0.0000052200000000, 0.0000711300000000, 0.0001893700000000 ] - [ 0.0000169600000000, -0.0000137100000000, 0.0001399400000000 ] - [ -0.0004273800000000, -0.0000090500000000, 0.0001413200000000 ] - [ -0.0001538900000000, -0.0001443300000000, 0.0001943700000000 ] - [ -0.0004273800000000, 0.0000090500000000, 0.0001413200000000 ] - [ -0.0001538900000000, 0.0001443300000000, 0.0001943700000000 ] - [ -0.0002776600000000, 0.0001169800000000, 0.0001383100000000 ] - [ -0.0002724700000000, 0.0000934700000000, 0.0000979700000000 ] - [ -0.0002776600000000, -0.0001169800000000, 0.0001383100000000 ] - [ -0.0002724700000000, -0.0000934700000000, 0.0000979700000000 ] - [ -0.0000140000000000, 0.0000231300000000, -0.0002658300000000 ] - [ -0.0000737700000000, 0.0006093900000000, -0.0009466800000000 ] - [ -0.0000140000000000, -0.0000231300000000, -0.0002658300000000 ] - [ -0.0000737700000000, -0.0006093900000000, -0.0009466800000000 ] - [ 0.0000588700000000, 0.0000459500000000, -0.0002647600000000 ] - [ 0.0000184500000000, -0.0000074900000000, -0.0001822600000000 ] - [ 0.0000588700000000, -0.0000459500000000, -0.0002647600000000 ] - [ 0.0000184500000000, 0.0000074900000000, -0.0001822600000000 ] - [ 0.0000148500000000, 0.0000000000000000, 0.0000598300000000 ] - [ -0.0009332000000000, 0.0000000000000000, 0.0004180100000000 ] - [ -0.0001235600000000, 0.0000000000000000, 0.0001859100000000 ] - [ -0.0006622200000000, 0.0000000000000000, 0.0004477400000000 ] - [ -0.0012977200000000, 0.0000000000000000, -0.0006970200000000 ] - [ -0.0002715700000000, 0.0000000000000000, 0.0000020100000000 ] - [ -0.0007551500000000, 0.0000000000000000, 0.0007335900000000 ] - [ -0.0003122200000000, 0.0000000000000000, 0.0001209600000000 ] - [ -0.3112916300000000, 0.0000000000000000, 0.2777856500000000 ] - [ -0.0000072700000000, 0.0000000000000000, 0.0002782900000000 ] - [ -0.0004488400000000, 0.0000000000000000, 0.0002561300000000 ] - [ 0.0000049100000000, 0.0000000000000000, 0.0002833900000000 ] - [ -0.0002051500000000, 0.0000000000000000, -0.0000924000000000 ] - [ -0.0002748600000000, 0.0000000000000000, 0.0001343800000000 ] - [ -0.0002912900000000, 0.0000000000000000, -0.0000160600000000 ] - [ -0.0002476500000000, 0.0000000000000000, 0.0001912400000000 ] - [ 0.0018795400000000, 0.0000000000000000, -0.0016621400000000 ] - [ -0.0000159700000000, 0.0000000000000000, 0.0003037000000000 ] - [ -0.0000490600000000, 0.0000000000000000, 0.0000740500000000 ] - [ 0.0000173700000000, 0.0000000000000000, 0.0001704700000000 ] - [ 0.0002440500000000, 0.0000000000000000, 0.0007469700000000 ] - [ -0.0001281400000000, 0.0000000000000000, -0.0000404500000000 ] - [ 0.0002262800000000, 0.0000000000000000, -0.0004728900000000 ] - [ -0.0001028100000000, 0.0000000000000000, -0.0000487800000000 ] - [ -0.0014047200000000, -0.0002098200000000, 0.0015139900000000 ] - [ 0.0007171600000000, -0.0003011900000000, -0.0003080600000000 ] - [ -0.0014047200000000, 0.0002098200000000, 0.0015139900000000 ] - [ 0.0007171600000000, 0.0003011900000000, -0.0003080600000000 ] - [ 0.0006153000000000, 0.0000874300000000, -0.0004520100000000 ] - [ 0.0002602100000000, 0.0000080400000000, -0.0002523300000000 ] - [ 0.0006153000000000, -0.0000874300000000, -0.0004520100000000 ] - [ 0.0002602100000000, -0.0000080400000000, -0.0002523300000000 ] - [ 0.0003542600000000, 0.0000313100000000, -0.0002028900000000 ] - [ -0.0000178400000000, 0.0002583600000000, -0.0005651900000000 ] - [ 0.0003542600000000, -0.0000313100000000, -0.0002028900000000 ] - [ -0.0000178400000000, -0.0002583600000000, -0.0005651900000000 ] - [ 0.0002338500000000, -0.0000587200000000, 0.0000000200000000 ] - [ 0.0001506600000000, 0.0001469700000000, -0.0003934200000000 ] - [ 0.0002338500000000, 0.0000587200000000, 0.0000000200000000 ] - [ 0.0001506600000000, -0.0001469700000000, -0.0003934200000000 ] - [ 0.0002801000000000, 0.0000736900000000, 0.0001253000000000 ] - [ 0.0005389600000000, -0.0005864300000000, 0.0007318100000000 ] - [ 0.0002801000000000, -0.0000736900000000, 0.0001253000000000 ] - [ 0.0005389600000000, 0.0005864300000000, 0.0007318100000000 ] - [ 0.0000432700000000, -0.0000521900000000, -0.0003719100000000 ] - [ 0.0000940300000000, -0.0000008100000000, -0.0002012000000000 ] - [ 0.0000432700000000, 0.0000521900000000, -0.0003719100000000 ] - [ 0.0000940300000000, 0.0000008100000000, -0.0002012000000000 ]- atom: 25 displacement: [ 0.0049298757723391, 0.0000000000000000, -0.0087003634906424 ] forces: - [ 0.0011922700000000, 0.0000000000000000, 0.0021427100000000 ] - [ 0.0002894500000000, 0.0000000000000000, -0.0013115200000000 ] - [ 0.0005718900000000, 0.0000000000000000, 0.0002967400000000 ] - [ 0.0004693800000000, 0.0000000000000000, -0.0003841600000000 ] - [ 0.0005100000000000, 0.0000000000000000, -0.0003068300000000 ] - [ -0.0002275000000000, 0.0000000000000000, -0.0005618800000000 ] - [ 0.0003035400000000, 0.0000000000000000, -0.0004951700000000 ] - [ -0.0002285700000000, 0.0000000000000000, -0.0003312400000000 ] - [ 0.0005147500000000, 0.0007804800000000, -0.0005793200000000 ] - [ -0.0002044700000000, 0.0001012200000000, 0.0004834800000000 ] - [ 0.0005147500000000, -0.0007804800000000, -0.0005793200000000 ] - [ -0.0002044700000000, -0.0001012200000000, 0.0004834800000000 ] - [ 0.0009096900000000, -0.0036088100000000, -0.0043411800000000 ] - [ 0.0001578700000000, -0.0000504400000000, -0.0000532600000000 ] - [ 0.0009096900000000, 0.0036088100000000, -0.0043411800000000 ] - [ 0.0001578700000000, 0.0000504400000000, -0.0000532600000000 ] - [ 0.0001010900000000, 0.0000000000000000, -0.0001326300000000 ] - [ -0.0004729800000000, 0.0000000000000000, 0.0001522600000000 ] - [ 0.0000220500000000, 0.0000000000000000, -0.0001508200000000 ] - [ -0.0001112100000000, 0.0000000000000000, -0.0000383500000000 ] - [ 0.0004385800000000, 0.0000000000000000, -0.0001665400000000 ] - [ -0.0000313100000000, 0.0000000000000000, -0.0001722000000000 ] - [ -0.0000840000000000, 0.0000000000000000, -0.0001398500000000 ] - [ 0.0000063700000000, 0.0000000000000000, -0.0001780100000000 ] - [ -0.3409893400000000, 0.0000000000000000, 0.3058716700000000 ] - [ 0.0004492200000000, 0.0000000000000000, -0.0001421100000000 ] - [ 0.0000556000000000, 0.0000000000000000, -0.0001318500000000 ] - [ 0.0004336800000000, 0.0000000000000000, -0.0001554600000000 ] - [ 0.0003840000000000, 0.0000000000000000, -0.0001369800000000 ] - [ 0.0002879400000000, 0.0000000000000000, -0.0002007400000000 ] - [ 0.0003843400000000, 0.0000000000000000, -0.0001980500000000 ] - [ 0.0003187900000000, 0.0000000000000000, -0.0001573300000000 ] - [ -0.0000561300000000, 0.0000000000000000, -0.0014507300000000 ] - [ 0.0000177800000000, 0.0000000000000000, 0.0002629700000000 ] - [ -0.0000572200000000, 0.0000000000000000, 0.0002527900000000 ] - [ 0.0000027200000000, 0.0000000000000000, 0.0002658700000000 ] - [ -0.0002227700000000, 0.0000000000000000, 0.0004446600000000 ] - [ -0.0000845300000000, 0.0000000000000000, 0.0002783400000000 ] - [ 0.0000166800000000, 0.0000000000000000, 0.0002588000000000 ] - [ -0.0000285600000000, 0.0000000000000000, 0.0002673700000000 ] - [ 0.0002370300000000, 0.0013337000000000, -0.0000861000000000 ] - [ 0.0000569700000000, -0.0000148400000000, 0.0001589800000000 ] - [ 0.0002370300000000, -0.0013337000000000, -0.0000861000000000 ] - [ 0.0000569700000000, 0.0000148400000000, 0.0001589800000000 ] - [ 0.0000247300000000, 0.0000708400000000, 0.0000951000000000 ] - [ 0.0000015500000000, -0.0000138300000000, 0.0001443100000000 ] - [ 0.0000247300000000, -0.0000708400000000, 0.0000951000000000 ] - [ 0.0000015500000000, 0.0000138300000000, 0.0001443100000000 ] - [ -0.0002844200000000, 0.0000088800000000, 0.0001683600000000 ] - [ -0.0005542100000000, 0.0001454700000000, 0.0001130000000000 ] - [ -0.0002844200000000, -0.0000088800000000, 0.0001683600000000 ] - [ -0.0005542100000000, -0.0001454700000000, 0.0001130000000000 ] - [ -0.0004341400000000, -0.0001169500000000, 0.0001708700000000 ] - [ -0.0004377100000000, -0.0000922300000000, 0.0002101600000000 ] - [ -0.0004341400000000, 0.0001169500000000, 0.0001708700000000 ] - [ -0.0004377100000000, 0.0000922300000000, 0.0002101600000000 ] - [ 0.0000524200000000, -0.0000227000000000, -0.0002344100000000 ] - [ 0.0001030700000000, -0.0005782700000000, 0.0004465400000000 ] - [ 0.0000524200000000, 0.0000227000000000, -0.0002344100000000 ] - [ 0.0001030700000000, 0.0005782700000000, 0.0004465400000000 ] - [ -0.0000199700000000, -0.0000458900000000, -0.0002368700000000 ] - [ 0.0000212700000000, 0.0000072200000000, -0.0003168600000000 ] - [ -0.0000199700000000, 0.0000458900000000, -0.0002368700000000 ] - [ 0.0000212700000000, -0.0000072200000000, -0.0003168600000000 ] - [ -0.0008373300000000, 0.0000000000000000, 0.0004497700000000 ] - [ 0.0001021900000000, 0.0000000000000000, 0.0000996600000000 ] - [ -0.0007028100000000, 0.0000000000000000, 0.0003235100000000 ] - [ -0.0001720200000000, 0.0000000000000000, 0.0000690200000000 ] - [ 0.0004765500000000, 0.0000000000000000, 0.0012175100000000 ] - [ -0.0005554100000000, 0.0000000000000000, 0.0005048500000000 ] - [ -0.0000758200000000, 0.0000000000000000, -0.0002141700000000 ] - [ -0.0005164800000000, 0.0000000000000000, 0.0003858300000000 ] - [ 0.3355077600000000, 0.0000000000000000, -0.2948010200000000 ] - [ -0.0004386600000000, 0.0000000000000000, 0.0001399300000000 ] - [ -0.0000082800000000, 0.0000000000000000, 0.0001510700000000 ] - [ -0.0004464500000000, 0.0000000000000000, 0.0001317100000000 ] - [ -0.0002402500000000, 0.0000000000000000, 0.0004998900000000 ] - [ -0.0001665200000000, 0.0000000000000000, 0.0002845100000000 ] - [ -0.0001569600000000, 0.0000000000000000, 0.0004280600000000 ] - [ -0.0001922500000000, 0.0000000000000000, 0.0002247000000000 ] - [ -0.0020426600000000, 0.0000000000000000, 0.0016620800000000 ] - [ -0.0001629300000000, 0.0000000000000000, -0.0002710800000000 ] - [ -0.0001359600000000, 0.0000000000000000, -0.0000478400000000 ] - [ -0.0001946500000000, 0.0000000000000000, -0.0001383900000000 ] - [ -0.0004296500000000, 0.0000000000000000, -0.0007200100000000 ] - [ -0.0000571300000000, 0.0000000000000000, 0.0000712000000000 ] - [ -0.0004146200000000, 0.0000000000000000, 0.0005033700000000 ] - [ -0.0000793500000000, 0.0000000000000000, 0.0000800000000000 ] - [ 0.0022270100000000, 0.0002194100000000, -0.0020207200000000 ] - [ 0.0001211100000000, 0.0003002700000000, -0.0002050400000000 ] - [ 0.0022270100000000, -0.0002194100000000, -0.0020207200000000 ] - [ 0.0001211100000000, -0.0003002700000000, -0.0002050400000000 ] - [ 0.0002170100000000, -0.0000866100000000, -0.0000612600000000 ] - [ 0.0005699800000000, -0.0000087600000000, -0.0002557700000000 ] - [ 0.0002170100000000, 0.0000866100000000, -0.0000612600000000 ] - [ 0.0005699800000000, 0.0000087600000000, -0.0002557700000000 ] - [ 0.0000952300000000, -0.0000310400000000, -0.0002091100000000 ] - [ 0.0004557100000000, -0.0002563400000000, 0.0001498000000000 ] - [ 0.0000952300000000, 0.0000310400000000, -0.0002091100000000 ] - [ 0.0004557100000000, 0.0002563400000000, 0.0001498000000000 ] - [ 0.0002172100000000, 0.0000586800000000, -0.0004138100000000 ] - [ 0.0002910500000000, -0.0001529000000000, -0.0000242100000000 ] - [ 0.0002172100000000, -0.0000586800000000, -0.0004138100000000 ] - [ 0.0002910500000000, 0.0001529000000000, -0.0000242100000000 ] - [ -0.0000920500000000, -0.0000727400000000, -0.0001540500000000 ] - [ -0.0003374000000000, 0.0005669700000000, -0.0007600100000000 ] - [ -0.0000920500000000, 0.0000727400000000, -0.0001540500000000 ] - [ -0.0003374000000000, -0.0005669700000000, -0.0007600100000000 ] - [ 0.0001403100000000, 0.0000519600000000, 0.0003468000000000 ] - [ 0.0000896300000000, 0.0000008600000000, 0.0001716300000000 ] - [ 0.0001403100000000, -0.0000519600000000, 0.0003468000000000 ] - [ 0.0000896300000000, -0.0000008600000000, 0.0001716300000000 ]- atom: 33 displacement: [ 0.0099996819431000, 0.0000000000000000, -0.0000797561084800 ] forces: - [ 0.0012975200000000, 0.0000000000000000, -0.0004485500000000 ] - [ 0.0003285300000000, 0.0000000000000000, -0.0005885100000000 ] - [ 0.0005488700000000, 0.0000000000000000, 0.0001115000000000 ] - [ 0.0001302200000000, 0.0000000000000000, -0.0004730000000000 ] - [ 0.0004844100000000, 0.0000000000000000, 0.0001892100000000 ] - [ -0.0013157200000000, 0.0000000000000000, 0.0019906300000000 ] - [ 0.0005442700000000, 0.0000000000000000, -0.0000839100000000 ] - [ -0.0000032900000000, 0.0000000000000000, 0.0005465500000000 ] - [ 0.0042277500000000, 0.0035661800000000, -0.0012946300000000 ] - [ 0.0008062500000000, -0.0007944200000000, 0.0002591500000000 ] - [ 0.0042277500000000, -0.0035661800000000, -0.0012946300000000 ] - [ 0.0008062500000000, 0.0007944200000000, 0.0002591500000000 ] - [ -0.0004918700000000, -0.0000994000000000, 0.0001863900000000 ] - [ 0.0001646000000000, 0.0000508200000000, 0.0002213500000000 ] - [ -0.0004918700000000, 0.0000994000000000, 0.0001863900000000 ] - [ 0.0001646000000000, -0.0000508200000000, 0.0002213500000000 ] - [ -0.0002745100000000, 0.0000000000000000, -0.0002224000000000 ] - [ 0.0014596300000000, 0.0000000000000000, -0.0010433700000000 ] - [ 0.0000023400000000, 0.0000000000000000, -0.0001080500000000 ] - [ -0.0000312100000000, 0.0000000000000000, -0.0001743400000000 ] - [ -0.0000015100000000, 0.0000000000000000, -0.0001014000000000 ] - [ -0.0000668700000000, 0.0000000000000000, -0.0001828500000000 ] - [ -0.0000116500000000, 0.0000000000000000, -0.0001130200000000 ] - [ -0.0000296400000000, 0.0000000000000000, -0.0001405900000000 ] - [ -0.0001435000000000, 0.0000000000000000, -0.0003932800000000 ] - [ 0.0003712600000000, 0.0000000000000000, -0.0001907700000000 ] - [ 0.0002111100000000, 0.0000000000000000, -0.0001915100000000 ] - [ 0.0003950200000000, 0.0000000000000000, -0.0001606600000000 ] - [ 0.0005973200000000, 0.0000000000000000, 0.0002159500000000 ] - [ 0.0004028900000000, 0.0000000000000000, -0.0000525600000000 ] - [ 0.0003144400000000, 0.0000000000000000, -0.0002185300000000 ] - [ 0.0003787700000000, 0.0000000000000000, -0.0001316700000000 ] - [ -0.4084050900000000, 0.0000000000000000, -0.1295552400000000 ] - [ -0.0000212800000000, 0.0000000000000000, 0.0002841000000000 ] - [ -0.0001916600000000, 0.0000000000000000, -0.0000039900000000 ] - [ 0.0000314200000000, 0.0000000000000000, 0.0002528700000000 ] - [ -0.0000150900000000, 0.0000000000000000, 0.0001692600000000 ] - [ 0.0000151600000000, 0.0000000000000000, 0.0003383800000000 ] - [ -0.0000366400000000, 0.0000000000000000, 0.0002175100000000 ] - [ 0.0000185900000000, 0.0000000000000000, 0.0003176600000000 ] - [ -0.0005471500000000, 0.0006111600000000, 0.0005709300000000 ] - [ 0.0000684100000000, -0.0000072900000000, 0.0001092500000000 ] - [ -0.0005471500000000, -0.0006111600000000, 0.0005709300000000 ] - [ 0.0000684100000000, 0.0000072900000000, 0.0001092500000000 ] - [ -0.0000228900000000, 0.0000457800000000, 0.0001161500000000 ] - [ 0.0000125200000000, 0.0000231600000000, 0.0001798800000000 ] - [ -0.0000228900000000, -0.0000457800000000, 0.0001161500000000 ] - [ 0.0000125200000000, -0.0000231600000000, 0.0001798800000000 ] - [ -0.0003074400000000, -0.0000711400000000, 0.0001442600000000 ] - [ -0.0000546900000000, -0.0013391300000000, 0.0002285100000000 ] - [ -0.0003074400000000, 0.0000711400000000, 0.0001442600000000 ] - [ -0.0000546900000000, 0.0013391300000000, 0.0002285100000000 ] - [ -0.0003454100000000, 0.0000150400000000, 0.0002060000000000 ] - [ -0.0003612400000000, 0.0000136300000000, 0.0001495500000000 ] - [ -0.0003454100000000, -0.0000150400000000, 0.0002060000000000 ] - [ -0.0003612400000000, -0.0000136300000000, 0.0001495500000000 ] - [ -0.0000714800000000, 0.0000935600000000, -0.0002933300000000 ] - [ -0.0000478000000000, -0.0001446300000000, -0.0004445000000000 ] - [ -0.0000714800000000, -0.0000935600000000, -0.0002933300000000 ] - [ -0.0000478000000000, 0.0001446300000000, -0.0004445000000000 ] - [ 0.0000439600000000, -0.0000089800000000, -0.0001808800000000 ] - [ -0.0000334000000000, 0.0001165100000000, -0.0003090600000000 ] - [ 0.0000439600000000, 0.0000089800000000, -0.0001808800000000 ] - [ -0.0000334000000000, -0.0001165100000000, -0.0003090600000000 ] - [ 0.0000521300000000, 0.0000000000000000, -0.0004008500000000 ] - [ -0.0028506000000000, 0.0000000000000000, -0.0006208000000000 ] - [ -0.0009969300000000, 0.0000000000000000, 0.0002232800000000 ] - [ -0.0003845900000000, 0.0000000000000000, 0.0001879800000000 ] - [ -0.0002030700000000, 0.0000000000000000, 0.0000417000000000 ] - [ -0.0004455100000000, 0.0000000000000000, 0.0003130700000000 ] - [ -0.0003337800000000, 0.0000000000000000, 0.0000830800000000 ] - [ -0.0004652300000000, 0.0000000000000000, 0.0002972500000000 ] - [ 0.0001772400000000, 0.0000000000000000, 0.0005739200000000 ] - [ -0.0005165100000000, 0.0000000000000000, 0.0002109900000000 ] - [ 0.0000672400000000, 0.0000000000000000, 0.0003250200000000 ] - [ -0.0003919100000000, 0.0000000000000000, 0.0001846300000000 ] - [ -0.0006025700000000, 0.0000000000000000, 0.0014437000000000 ] - [ -0.0006067900000000, 0.0000000000000000, -0.0000670000000000 ] - [ 0.0003611800000000, 0.0000000000000000, 0.0002645200000000 ] - [ -0.0004263000000000, 0.0000000000000000, -0.0000126900000000 ] - [ 0.3959991200000000, 0.0000000000000000, 0.1304836400000000 ] - [ -0.0003592700000000, 0.0000000000000000, 0.0001491100000000 ] - [ 0.0000611600000000, 0.0000000000000000, 0.0001850800000000 ] - [ -0.0002497400000000, 0.0000000000000000, 0.0001866100000000 ] - [ -0.0001275300000000, 0.0000000000000000, 0.0000976000000000 ] - [ -0.0001408100000000, 0.0000000000000000, -0.0002075200000000 ] - [ -0.0000911600000000, 0.0000000000000000, 0.0000455900000000 ] - [ -0.0001372000000000, 0.0000000000000000, -0.0002191000000000 ] - [ 0.0008367600000000, -0.0005870200000000, -0.0010144400000000 ] - [ 0.0002527400000000, -0.0000010900000000, -0.0001642800000000 ] - [ 0.0008367600000000, 0.0005870200000000, -0.0010144400000000 ] - [ 0.0002527400000000, 0.0000010900000000, -0.0001642800000000 ] - [ 0.0001294100000000, -0.0000515700000000, -0.0000367500000000 ] - [ 0.0004430200000000, 0.0000734200000000, -0.0004894200000000 ] - [ 0.0001294100000000, 0.0000515700000000, -0.0000367500000000 ] - [ 0.0004430200000000, -0.0000734200000000, -0.0004894200000000 ] - [ -0.0000462700000000, 0.0000872800000000, -0.0002824600000000 ] - [ 0.0026627500000000, -0.0002109000000000, 0.0004858500000000 ] - [ -0.0000462700000000, -0.0000872800000000, -0.0002824600000000 ] - [ 0.0026627500000000, 0.0002109000000000, 0.0004858500000000 ] - [ 0.0000266000000000, -0.0003004300000000, -0.0004421700000000 ] - [ 0.0003030800000000, 0.0000083200000000, -0.0000735600000000 ] - [ 0.0000266000000000, 0.0003004300000000, -0.0004421700000000 ] - [ 0.0003030800000000, -0.0000083200000000, -0.0000735600000000 ] - [ -0.0000328400000000, 0.0001470900000000, 0.0001410700000000 ] - [ -0.0000967900000000, 0.0002584400000000, 0.0003731400000000 ] - [ -0.0000328400000000, -0.0001470900000000, 0.0001410700000000 ] - [ -0.0000967900000000, -0.0002584400000000, 0.0003731400000000 ] - [ 0.0000288900000000, 0.0000313500000000, -0.0001307300000000 ] - [ 0.0002661700000000, -0.0000584800000000, -0.0001273500000000 ] - [ 0.0000288900000000, -0.0000313500000000, -0.0001307300000000 ] - [ 0.0002661700000000, 0.0000584800000000, -0.0001273500000000 ]- atom: 33 displacement: [ -0.0099996819431000, 0.0000000000000000, 0.0000797561084800 ] forces: - [ -0.0010993100000000, 0.0000000000000000, 0.0003455000000000 ] - [ -0.0001896300000000, 0.0000000000000000, 0.0004147900000000 ] - [ -0.0003863600000000, 0.0000000000000000, -0.0002759300000000 ] - [ 0.0000101600000000, 0.0000000000000000, 0.0002996500000000 ] - [ -0.0003364600000000, 0.0000000000000000, -0.0003520000000000 ] - [ 0.0014391600000000, 0.0000000000000000, -0.0021617700000000 ] - [ -0.0003976500000000, 0.0000000000000000, -0.0000788100000000 ] - [ 0.0001517000000000, 0.0000000000000000, -0.0007052400000000 ] - [ -0.0043933400000000, -0.0036025900000000, 0.0014470900000000 ] - [ -0.0009408600000000, 0.0007789600000000, -0.0000929100000000 ] - [ -0.0043933400000000, 0.0036025900000000, 0.0014470900000000 ] - [ -0.0009408600000000, -0.0007789600000000, -0.0000929100000000 ] - [ 0.0003401300000000, 0.0001011500000000, -0.0000028300000000 ] - [ -0.0003081700000000, -0.0000504800000000, -0.0000482400000000 ] - [ 0.0003401300000000, -0.0001011500000000, -0.0000028300000000 ] - [ -0.0003081700000000, 0.0000504800000000, -0.0000482400000000 ] - [ 0.0002613400000000, 0.0000000000000000, -0.0000635600000000 ] - [ -0.0014623700000000, 0.0000000000000000, 0.0007407400000000 ] - [ -0.0000196200000000, 0.0000000000000000, -0.0001780800000000 ] - [ 0.0000120900000000, 0.0000000000000000, -0.0001113200000000 ] - [ -0.0000164100000000, 0.0000000000000000, -0.0001802000000000 ] - [ 0.0000479500000000, 0.0000000000000000, -0.0000999200000000 ] - [ -0.0000065300000000, 0.0000000000000000, -0.0001694100000000 ] - [ 0.0000102800000000, 0.0000000000000000, -0.0001437600000000 ] - [ 0.0008431800000000, 0.0000000000000000, 0.0001001000000000 ] - [ 0.0003410700000000, 0.0000000000000000, -0.0001210400000000 ] - [ 0.0004966200000000, 0.0000000000000000, -0.0001184200000000 ] - [ 0.0003173600000000, 0.0000000000000000, -0.0001509200000000 ] - [ 0.0001101300000000, 0.0000000000000000, -0.0005290600000000 ] - [ 0.0003088600000000, 0.0000000000000000, -0.0002553900000000 ] - [ 0.0003945100000000, 0.0000000000000000, -0.0000907800000000 ] - [ 0.0003323500000000, 0.0000000000000000, -0.0001776600000000 ] - [ 0.4358737100000000, 0.0000000000000000, 0.1427058100000000 ] - [ -0.0000175200000000, 0.0000000000000000, 0.0002164600000000 ] - [ 0.0001501300000000, 0.0000000000000000, 0.0004980100000000 ] - [ -0.0000715800000000, 0.0000000000000000, 0.0002464000000000 ] - [ -0.0000251100000000, 0.0000000000000000, 0.0003313400000000 ] - [ -0.0000540000000000, 0.0000000000000000, 0.0001627500000000 ] - [ -0.0000030800000000, 0.0000000000000000, 0.0002827600000000 ] - [ -0.0000582600000000, 0.0000000000000000, 0.0001827400000000 ] - [ 0.0005700500000000, -0.0005800500000000, -0.0002798500000000 ] - [ -0.0000494300000000, 0.0000073700000000, 0.0001739200000000 ] - [ 0.0005700500000000, 0.0005800500000000, -0.0002798500000000 ] - [ -0.0000494300000000, -0.0000073700000000, 0.0001739200000000 ] - [ 0.0000406800000000, -0.0000459100000000, 0.0001697200000000 ] - [ 0.0000063300000000, -0.0000226600000000, 0.0001060600000000 ] - [ 0.0000406800000000, 0.0000459100000000, 0.0001697200000000 ] - [ 0.0000063300000000, 0.0000226600000000, 0.0001060600000000 ] - [ -0.0004035800000000, 0.0000709200000000, 0.0001650800000000 ] - [ -0.0006664500000000, 0.0013323300000000, 0.0000715300000000 ] - [ -0.0004035800000000, -0.0000709200000000, 0.0001650800000000 ] - [ -0.0006664500000000, -0.0013323300000000, 0.0000715300000000 ] - [ -0.0003645800000000, -0.0000148100000000, 0.0001049400000000 ] - [ -0.0003498000000000, -0.0000138700000000, 0.0001606600000000 ] - [ -0.0003645800000000, 0.0000148100000000, 0.0001049400000000 ] - [ -0.0003498000000000, 0.0000138700000000, 0.0001606600000000 ] - [ 0.0001084300000000, -0.0000922600000000, -0.0002063400000000 ] - [ 0.0000819700000000, 0.0001456700000000, -0.0000569400000000 ] - [ 0.0001084300000000, 0.0000922600000000, -0.0002063400000000 ] - [ 0.0000819700000000, -0.0001456700000000, -0.0000569400000000 ] - [ -0.0000043000000000, 0.0000089300000000, -0.0003182000000000 ] - [ 0.0000722500000000, -0.0001168500000000, -0.0001900600000000 ] - [ -0.0000043000000000, -0.0000089300000000, -0.0003182000000000 ] - [ 0.0000722500000000, 0.0001168500000000, -0.0001900600000000 ] - [ -0.0008837400000000, 0.0000000000000000, 0.0009169900000000 ] - [ 0.0019829800000000, 0.0000000000000000, 0.0011141200000000 ] - [ 0.0001684100000000, 0.0000000000000000, 0.0002901300000000 ] - [ -0.0004472800000000, 0.0000000000000000, 0.0003250600000000 ] - [ -0.0006268800000000, 0.0000000000000000, 0.0004570500000000 ] - [ -0.0003844800000000, 0.0000000000000000, 0.0001961300000000 ] - [ -0.0004953200000000, 0.0000000000000000, 0.0004225200000000 ] - [ -0.0003655200000000, 0.0000000000000000, 0.0002126000000000 ] - [ -0.0006168100000000, 0.0000000000000000, -0.0001641600000000 ] - [ 0.0000613700000000, 0.0000000000000000, 0.0002049300000000 ] - [ -0.0005074900000000, 0.0000000000000000, 0.0000908100000000 ] - [ -0.0000596300000000, 0.0000000000000000, 0.0002286000000000 ] - [ 0.0001664200000000, 0.0000000000000000, -0.0010461200000000 ] - [ 0.0001553500000000, 0.0000000000000000, 0.0004764300000000 ] - [ -0.0007984900000000, 0.0000000000000000, 0.0001496500000000 ] - [ -0.0000192500000000, 0.0000000000000000, 0.0004208700000000 ] - [ -0.4236450200000000, 0.0000000000000000, -0.1430941600000000 ] - [ 0.0001702700000000, 0.0000000000000000, -0.0001165200000000 ] - [ -0.0002482400000000, 0.0000000000000000, -0.0001442300000000 ] - [ 0.0000660800000000, 0.0000000000000000, -0.0001519700000000 ] - [ -0.0000536200000000, 0.0000000000000000, -0.0000723000000000 ] - [ -0.0000457200000000, 0.0000000000000000, 0.0002338400000000 ] - [ -0.0000919600000000, 0.0000000000000000, -0.0000202300000000 ] - [ -0.0000458000000000, 0.0000000000000000, 0.0002451600000000 ] - [ -0.0000147900000000, 0.0005677900000000, 0.0004905800000000 ] - [ 0.0005778100000000, 0.0000004700000000, -0.0003461000000000 ] - [ -0.0000147900000000, -0.0005677900000000, 0.0004905800000000 ] - [ 0.0005778100000000, -0.0000004700000000, -0.0003461000000000 ] - [ 0.0007030400000000, 0.0000521100000000, -0.0004781900000000 ] - [ 0.0003871500000000, -0.0000728900000000, -0.0000264000000000 ] - [ 0.0007030400000000, -0.0000521100000000, -0.0004781900000000 ] - [ 0.0003871500000000, 0.0000728900000000, -0.0000264000000000 ] - [ 0.0004896300000000, -0.0000869100000000, -0.0001325400000000 ] - [ -0.0022103500000000, 0.0002202700000000, -0.0008943900000000 ] - [ 0.0004896300000000, 0.0000869100000000, -0.0001325400000000 ] - [ -0.0022103500000000, -0.0002202700000000, -0.0008943900000000 ] - [ 0.0004143100000000, 0.0002998700000000, 0.0000218600000000 ] - [ 0.0001451900000000, -0.0000084400000000, -0.0003400000000000 ] - [ 0.0004143100000000, -0.0002998700000000, 0.0000218600000000 ] - [ 0.0001451900000000, 0.0000084400000000, -0.0003400000000000 ] - [ 0.0002156200000000, -0.0001532500000000, -0.0001654500000000 ] - [ 0.0002854200000000, -0.0002564700000000, -0.0003940300000000 ] - [ 0.0002156200000000, 0.0001532500000000, -0.0001654500000000 ] - [ 0.0002854200000000, 0.0002564700000000, -0.0003940300000000 ] - [ 0.0001534600000000, -0.0000312100000000, 0.0000974900000000 ] - [ -0.0000820100000000, 0.0000587200000000, 0.0000940400000000 ] - [ 0.0001534600000000, 0.0000312100000000, 0.0000974900000000 ] - [ -0.0000820100000000, -0.0000587200000000, 0.0000940400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000713100000000, 0.0009793400000000, -0.0000745900000000 ] - [ 0.0000694200000000, -0.0002188900000000, -0.0000827600000000 ] - [ 0.0000692700000000, 0.0005118600000000, -0.0000909300000000 ] - [ 0.0000722200000000, 0.0002165400000000, -0.0000835300000000 ] - [ 0.0000721000000000, -0.0000503200000000, -0.0000858000000000 ] - [ 0.0000688800000000, -0.0038689700000000, -0.0001047800000000 ] - [ 0.0000697600000000, 0.0000415200000000, -0.0000833200000000 ] - [ 0.0000799200000000, 0.0034757500000000, -0.0000731100000000 ] - [ 0.0075122400000000, 0.0025397500000000, -0.0010102700000000 ] - [ -0.0004172600000000, 0.0000077800000000, 0.0000063900000000 ] - [ -0.0077194400000000, 0.0024990100000000, 0.0012111600000000 ] - [ 0.0002694600000000, -0.0000026400000000, 0.0001575500000000 ] - [ -0.0004322600000000, -0.0000105600000000, 0.0005675700000000 ] - [ -0.0000812200000000, -0.0000015000000000, -0.0000055800000000 ] - [ 0.0002892700000000, -0.0000169800000000, -0.0003943700000000 ] - [ -0.0000626500000000, -0.0000035300000000, 0.0001798500000000 ] - [ -0.0000045700000000, 0.0001705900000000, -0.0001426800000000 ] - [ -0.0000210400000000, -0.0006984600000000, -0.0001357100000000 ] - [ -0.0000093200000000, -0.0001517000000000, -0.0001427000000000 ] - [ -0.0000079900000000, 0.0003184100000000, -0.0001431400000000 ] - [ -0.0000084900000000, 0.0000314400000000, -0.0001387000000000 ] - [ -0.0000094300000000, -0.0000304700000000, -0.0001410700000000 ] - [ -0.0000089200000000, -0.0000497300000000, -0.0001396800000000 ] - [ -0.0000094400000000, 0.0000337700000000, -0.0001417000000000 ] - [ 0.0003564400000000, -0.0006988400000000, -0.0001464700000000 ] - [ 0.0003575900000000, 0.0000313700000000, -0.0001572300000000 ] - [ 0.0003555600000000, 0.0003184700000000, -0.0001553300000000 ] - [ 0.0003571100000000, -0.0000496400000000, -0.0001566100000000 ] - [ 0.0003563000000000, 0.0001705400000000, -0.0001525900000000 ] - [ 0.0003560600000000, -0.0000304900000000, -0.0001555700000000 ] - [ 0.0003550300000000, -0.0001518100000000, -0.0001543000000000 ] - [ 0.0003554300000000, 0.0000337700000000, -0.0001544600000000 ] - [ -0.0020934500000000, -0.0091603500000000, -0.0004246300000000 ] - [ -0.0000193400000000, 0.0000187800000000, 0.0002497400000000 ] - [ -0.0000192500000000, 0.0012810100000000, 0.0002490000000000 ] - [ -0.0000214800000000, -0.0000204300000000, 0.0002494500000000 ] - [ -0.0000208500000000, -0.0000114800000000, 0.0002500200000000 ] - [ -0.0000198900000000, -0.0000269900000000, 0.0002504500000000 ] - [ -0.0000207200000000, 0.0000080400000000, 0.0002500200000000 ] - [ -0.0000208100000000, 0.0000415800000000, 0.0002496300000000 ] - [ 0.0003452300000000, 0.0019004800000000, 0.0014875600000000 ] - [ -0.0000213600000000, 0.0000008800000000, 0.0001451700000000 ] - [ -0.0003137400000000, 0.0019014900000000, -0.0012261900000000 ] - [ 0.0000397200000000, 0.0000003800000000, 0.0001391800000000 ] - [ -0.0000289400000000, -0.0000033300000000, 0.0001474600000000 ] - [ 0.0001154400000000, 0.0000021000000000, 0.0001640400000000 ] - [ 0.0000491700000000, -0.0000033500000000, 0.0001388500000000 ] - [ -0.0000967400000000, 0.0000021900000000, 0.0001232100000000 ] - [ -0.0003617100000000, 0.0000028100000000, 0.0001756900000000 ] - [ -0.0028867900000000, 0.0018976500000000, -0.0005982700000000 ] - [ -0.0003499400000000, 0.0000015000000000, 0.0001345000000000 ] - [ 0.0022039900000000, 0.0019004700000000, 0.0009172600000000 ] - [ -0.0003417800000000, -0.0000029000000000, 0.0002162300000000 ] - [ -0.0003537900000000, 0.0000005500000000, 0.0001493700000000 ] - [ -0.0003690900000000, -0.0000037600000000, 0.0000938900000000 ] - [ -0.0003581700000000, 0.0000007200000000, 0.0001618800000000 ] - [ 0.0001131100000000, 0.0003904700000000, -0.0001973300000000 ] - [ -0.0001241800000000, 0.0000796500000000, 0.0000176300000000 ] - [ -0.0000731100000000, 0.0003888600000000, -0.0003038100000000 ] - [ 0.0001623100000000, 0.0000759400000000, -0.0005175700000000 ] - [ 0.0000104600000000, 0.0000009900000000, -0.0002503300000000 ] - [ 0.0001348900000000, -0.0000076700000000, -0.0003807000000000 ] - [ 0.0000305100000000, 0.0000007300000000, -0.0002493400000000 ] - [ -0.0000956600000000, -0.0000091600000000, -0.0001175900000000 ] - [ -0.0004229400000000, 0.0002429900000000, 0.0002649000000000 ] - [ -0.0004020600000000, 0.0012884400000000, 0.0002579600000000 ] - [ -0.0004116400000000, -0.0005066100000000, 0.0002570900000000 ] - [ -0.0004207600000000, -0.0009860800000000, 0.0002568700000000 ] - [ -0.0004126900000000, 0.0001579400000000, 0.0002480900000000 ] - [ -0.0004148900000000, 0.0000492100000000, 0.0002533700000000 ] - [ -0.0004146000000000, -0.0001895200000000, 0.0002530600000000 ] - [ -0.0004151400000000, -0.0000513000000000, 0.0002541800000000 ] - [ -0.0002258100000000, 0.0004683000000000, 0.0002038400000000 ] - [ -0.0002294400000000, -0.0000942100000000, 0.0002094100000000 ] - [ -0.0002235800000000, -0.0003421700000000, 0.0002079500000000 ] - [ -0.0002253900000000, 0.0001979600000000, 0.0002080500000000 ] - [ -0.0002265100000000, 0.0004955300000000, 0.0002100900000000 ] - [ -0.0002221900000000, 0.0000312100000000, 0.0002084400000000 ] - [ -0.0002213100000000, -0.0002482000000000, 0.0002043700000000 ] - [ -0.0002217200000000, -0.0000334900000000, 0.0002064800000000 ] - [ 0.0020166600000000, 0.0046782700000000, 0.0006986700000000 ] - [ -0.0000911800000000, 0.0000158800000000, 0.0000149200000000 ] - [ -0.0000865200000000, -0.0019056700000000, 0.0000185800000000 ] - [ -0.0000897000000000, -0.0000154700000000, 0.0000156300000000 ] - [ -0.0000899300000000, 0.0001062200000000, 0.0000135600000000 ] - [ -0.0000925400000000, 0.0000443300000000, 0.0000135100000000 ] - [ -0.0000902700000000, -0.0000969000000000, 0.0000139100000000 ] - [ -0.0000912000000000, -0.0000261800000000, 0.0000132400000000 ] - [ -0.0000258100000000, -0.0007909900000000, -0.0010578900000000 ] - [ 0.0004568400000000, -0.0000011100000000, -0.0002618600000000 ] - [ 0.0008463100000000, -0.0007767700000000, 0.0005547000000000 ] - [ 0.0003747300000000, 0.0000003500000000, -0.0002506200000000 ] - [ 0.0004279500000000, -0.0000124400000000, -0.0001200200000000 ] - [ 0.0004621300000000, -0.0000248200000000, 0.0000205700000000 ] - [ 0.0004081400000000, -0.0000097200000000, -0.0004015600000000 ] - [ 0.0003613800000000, -0.0000212200000000, -0.0005347200000000 ] - [ 0.0002328100000000, -0.0000031600000000, -0.0002235200000000 ] - [ 0.0016141700000000, -0.0044487600000000, 0.0052883100000000 ] - [ 0.0002139500000000, -0.0000015100000000, -0.0001898100000000 ] - [ -0.0011752000000000, -0.0044321100000000, -0.0057477000000000 ] - [ 0.0000616000000000, -0.0001331000000000, -0.0002597300000000 ] - [ 0.0002567600000000, 0.0000005400000000, -0.0002064500000000 ] - [ 0.0003815300000000, -0.0001242400000000, -0.0001571000000000 ] - [ 0.0001910800000000, 0.0000010500000000, -0.0002095300000000 ] - [ 0.0012427200000000, 0.0008091500000000, 0.0004646800000000 ] - [ 0.0003445400000000, -0.0000476600000000, -0.0001966500000000 ] - [ -0.0010540400000000, 0.0008291400000000, -0.0004878900000000 ] - [ -0.0001574400000000, -0.0000427000000000, 0.0001683100000000 ] - [ 0.0000748200000000, -0.0000051800000000, -0.0000328600000000 ] - [ 0.0002014300000000, -0.0000189600000000, 0.0003153200000000 ] - [ 0.0001070700000000, -0.0000037300000000, 0.0000025200000000 ] - [ -0.0000175400000000, -0.0000157500000000, -0.0003526300000000 ]- atom: 33 displacement: [ -0.0049298757723391, 0.0000000000000000, 0.0087003634906424 ] forces: - [ 0.0035479000000000, 0.0000000000000000, 0.0022303700000000 ] - [ -0.0010181500000000, 0.0000000000000000, 0.0001184600000000 ] - [ 0.0011760900000000, 0.0000000000000000, -0.0000959300000000 ] - [ -0.0004197700000000, 0.0000000000000000, 0.0000826400000000 ] - [ -0.0000801200000000, 0.0000000000000000, -0.0002452000000000 ] - [ 0.0035598900000000, 0.0000000000000000, 0.0033556900000000 ] - [ -0.0002031000000000, 0.0000000000000000, 0.0001572700000000 ] - [ 0.0005814400000000, 0.0000000000000000, 0.0010128700000000 ] - [ -0.0061232900000000, -0.0029771300000000, -0.0011902200000000 ] - [ 0.0000551100000000, 0.0004278000000000, -0.0004078600000000 ] - [ -0.0061232900000000, 0.0029771300000000, -0.0011902200000000 ] - [ 0.0000551100000000, -0.0004278000000000, -0.0004078600000000 ] - [ -0.0001850200000000, 0.0003435100000000, 0.0012057600000000 ] - [ -0.0001939200000000, -0.0000836400000000, 0.0005941900000000 ] - [ -0.0001850200000000, -0.0003435100000000, 0.0012057600000000 ] - [ -0.0001939200000000, 0.0000836400000000, 0.0005941900000000 ] - [ 0.0005565400000000, 0.0000000000000000, 0.0000424400000000 ] - [ -0.0011740500000000, 0.0000000000000000, 0.0000053700000000 ] - [ -0.0000047100000000, 0.0000000000000000, -0.0002329000000000 ] - [ 0.0001010000000000, 0.0000000000000000, -0.0003273000000000 ] - [ -0.0000071800000000, 0.0000000000000000, -0.0001695700000000 ] - [ -0.0000246800000000, 0.0000000000000000, -0.0000031700000000 ] - [ 0.0000267200000000, 0.0000000000000000, -0.0001448200000000 ] - [ -0.0000781600000000, 0.0000000000000000, -0.0000649400000000 ] - [ 0.0000605100000000, 0.0000000000000000, 0.0013633200000000 ] - [ 0.0003460300000000, 0.0000000000000000, -0.0001516400000000 ] - [ 0.0002643900000000, 0.0000000000000000, -0.0002304400000000 ] - [ 0.0003221200000000, 0.0000000000000000, -0.0001767800000000 ] - [ 0.0000544300000000, 0.0000000000000000, -0.0006344100000000 ] - [ 0.0004290600000000, 0.0000000000000000, -0.0001790100000000 ] - [ 0.0003394800000000, 0.0000000000000000, -0.0001508400000000 ] - [ 0.0004448800000000, 0.0000000000000000, -0.0001270000000000 ] - [ 0.0879619200000000, 0.0000000000000000, 0.0145494500000000 ] - [ 0.0000111500000000, 0.0000000000000000, 0.0002570300000000 ] - [ -0.0001568800000000, 0.0000000000000000, -0.0002036300000000 ] - [ -0.0000421000000000, 0.0000000000000000, 0.0002606000000000 ] - [ -0.0000908600000000, 0.0000000000000000, 0.0004065300000000 ] - [ 0.0000392000000000, 0.0000000000000000, 0.0001824400000000 ] - [ -0.0000388600000000, 0.0000000000000000, 0.0003096700000000 ] - [ 0.0000196700000000, 0.0000000000000000, 0.0002217000000000 ] - [ 0.0004680500000000, 0.0019431000000000, 0.0001388700000000 ] - [ -0.0000077800000000, 0.0000045100000000, 0.0001431500000000 ] - [ 0.0004680500000000, -0.0019431000000000, 0.0001388700000000 ] - [ -0.0000077800000000, -0.0000045100000000, 0.0001431500000000 ] - [ -0.0000827000000000, -0.0000600200000000, 0.0002527400000000 ] - [ 0.0000213400000000, -0.0000154100000000, 0.0001528200000000 ] - [ -0.0000827000000000, 0.0000600200000000, 0.0002527400000000 ] - [ 0.0000213400000000, 0.0000154100000000, 0.0001528200000000 ] - [ -0.0003703700000000, 0.0001058100000000, 0.0001495000000000 ] - [ -0.0002679600000000, 0.0003335700000000, -0.0004401700000000 ] - [ -0.0003703700000000, -0.0001058100000000, 0.0001495000000000 ] - [ -0.0002679600000000, -0.0003335700000000, -0.0004401700000000 ] - [ -0.0002309500000000, -0.0000387300000000, 0.0001886900000000 ] - [ -0.0003971100000000, -0.0000307900000000, 0.0001990700000000 ] - [ -0.0002309500000000, 0.0000387300000000, 0.0001886900000000 ] - [ -0.0003971100000000, 0.0000307900000000, 0.0001990700000000 ] - [ 0.0000258900000000, -0.0000007800000000, -0.0001180200000000 ] - [ -0.0001169100000000, 0.0003031900000000, -0.0001971600000000 ] - [ 0.0000258900000000, 0.0000007800000000, -0.0001180200000000 ] - [ -0.0001169100000000, -0.0003031900000000, -0.0001971600000000 ] - [ 0.0000667800000000, 0.0000044100000000, -0.0002550100000000 ] - [ -0.0000042700000000, -0.0001729800000000, -0.0000980000000000 ] - [ 0.0000667800000000, -0.0000044100000000, -0.0002550100000000 ] - [ -0.0000042700000000, 0.0001729800000000, -0.0000980000000000 ] - [ -0.0021009000000000, 0.0000000000000000, 0.0015963700000000 ] - [ -0.0000289100000000, 0.0000000000000000, 0.0010978200000000 ] - [ 0.0000531800000000, 0.0000000000000000, 0.0002789700000000 ] - [ -0.0011787900000000, 0.0000000000000000, 0.0005698600000000 ] - [ -0.0009434900000000, 0.0000000000000000, 0.0001848700000000 ] - [ -0.0002164300000000, 0.0000000000000000, -0.0000168800000000 ] - [ -0.0006723000000000, 0.0000000000000000, -0.0000091600000000 ] - [ -0.0001957000000000, 0.0000000000000000, 0.0000175100000000 ] - [ 0.0000123000000000, 0.0000000000000000, -0.0007373400000000 ] - [ -0.0001500900000000, 0.0000000000000000, 0.0000783700000000 ] - [ 0.0000176700000000, 0.0000000000000000, 0.0001099500000000 ] - [ -0.0003398500000000, 0.0000000000000000, 0.0000733700000000 ] - [ 0.0012827600000000, 0.0000000000000000, -0.0009747300000000 ] - [ -0.0002623700000000, 0.0000000000000000, 0.0002842100000000 ] - [ 0.0003531000000000, 0.0000000000000000, 0.0004485100000000 ] - [ -0.0003512700000000, 0.0000000000000000, 0.0002469100000000 ] - [ -0.0795210000000000, 0.0000000000000000, -0.0163287300000000 ] - [ -0.0000108300000000, 0.0000000000000000, 0.0001259300000000 ] - [ -0.0000550400000000, 0.0000000000000000, 0.0008414900000000 ] - [ -0.0000448900000000, 0.0000000000000000, 0.0000909900000000 ] - [ 0.0000696300000000, 0.0000000000000000, -0.0004247500000000 ] - [ -0.0002602200000000, 0.0000000000000000, -0.0003101900000000 ] - [ 0.0000394800000000, 0.0000000000000000, -0.0002810600000000 ] - [ -0.0002173600000000, 0.0000000000000000, -0.0002680300000000 ] - [ -0.0006112000000000, -0.0012522100000000, -0.0010614900000000 ] - [ 0.0006319400000000, -0.0000156300000000, -0.0003638500000000 ] - [ -0.0006112000000000, 0.0012522100000000, -0.0010614900000000 ] - [ 0.0006319400000000, 0.0000156300000000, -0.0003638500000000 ] - [ 0.0008469200000000, 0.0001203700000000, -0.0003527100000000 ] - [ -0.0000870000000000, -0.0000110500000000, -0.0001693500000000 ] - [ 0.0008469200000000, -0.0001203700000000, -0.0003527100000000 ] - [ -0.0000870000000000, 0.0000110500000000, -0.0001693500000000 ] - [ 0.0002322200000000, -0.0001340200000000, -0.0001575500000000 ] - [ -0.0008559300000000, 0.0031113300000000, -0.0008606200000000 ] - [ 0.0002322200000000, 0.0001340200000000, -0.0001575500000000 ] - [ -0.0008559300000000, -0.0031113300000000, -0.0008606200000000 ] - [ 0.0000408600000000, 0.0006185800000000, -0.0002907400000000 ] - [ 0.0004570000000000, -0.0000608400000000, -0.0003743000000000 ] - [ 0.0000408600000000, -0.0006185800000000, -0.0002907400000000 ] - [ 0.0004570000000000, 0.0000608400000000, -0.0003743000000000 ] - [ 0.0002453700000000, -0.0001220100000000, -0.0001324900000000 ] - [ 0.0003914100000000, -0.0003110800000000, 0.0000903300000000 ] - [ 0.0002453700000000, 0.0001220100000000, -0.0001324900000000 ] - [ 0.0003914100000000, 0.0003110800000000, 0.0000903300000000 ] - [ 0.0000521600000000, -0.0000325700000000, -0.0001959400000000 ] - [ 0.0001081400000000, 0.0001453900000000, -0.0005059200000000 ] - [ 0.0000521600000000, 0.0000325700000000, -0.0001959400000000 ] - [ 0.0001081400000000, -0.0001453900000000, -0.0005059200000000 ]- atom: 33 displacement: [ 0.0049298757723391, 0.0000000000000000, -0.0087003634906424 ] forces: - [ -0.0034396700000000, 0.0000000000000000, -0.0023756300000000 ] - [ 0.0011690900000000, 0.0000000000000000, -0.0002797500000000 ] - [ -0.0010345200000000, 0.0000000000000000, -0.0000646400000000 ] - [ 0.0005649600000000, 0.0000000000000000, -0.0002469900000000 ] - [ 0.0002169200000000, 0.0000000000000000, 0.0000759800000000 ] - [ -0.0033787600000000, 0.0000000000000000, -0.0035501200000000 ] - [ 0.0003414800000000, 0.0000000000000000, -0.0003256000000000 ] - [ -0.0004358800000000, 0.0000000000000000, -0.0011994700000000 ] - [ 0.0059602300000000, 0.0028848700000000, 0.0013301100000000 ] - [ -0.0002150500000000, -0.0004226400000000, 0.0005763800000000 ] - [ 0.0059602300000000, -0.0028848700000000, 0.0013301100000000 ] - [ -0.0002150500000000, 0.0004226400000000, 0.0005763800000000 ] - [ 0.0000415000000000, -0.0003487600000000, -0.0010394700000000 ] - [ 0.0000464800000000, 0.0000823100000000, -0.0004280200000000 ] - [ 0.0000415000000000, 0.0003487600000000, -0.0010394700000000 ] - [ 0.0000464800000000, -0.0000823100000000, -0.0004280200000000 ] - [ -0.0005689800000000, 0.0000000000000000, -0.0003294000000000 ] - [ 0.0011415300000000, 0.0000000000000000, -0.0002797100000000 ] - [ -0.0000129300000000, 0.0000000000000000, -0.0000531200000000 ] - [ -0.0001206400000000, 0.0000000000000000, 0.0000444100000000 ] - [ -0.0000109600000000, 0.0000000000000000, -0.0001127100000000 ] - [ 0.0000077300000000, 0.0000000000000000, -0.0002795300000000 ] - [ -0.0000450500000000, 0.0000000000000000, -0.0001382200000000 ] - [ 0.0000601700000000, 0.0000000000000000, -0.0002196300000000 ] - [ 0.0006540500000000, 0.0000000000000000, -0.0016800800000000 ] - [ 0.0003668000000000, 0.0000000000000000, -0.0001588200000000 ] - [ 0.0004477200000000, 0.0000000000000000, -0.0000778700000000 ] - [ 0.0003900000000000, 0.0000000000000000, -0.0001337100000000 ] - [ 0.0006500600000000, 0.0000000000000000, 0.0003166500000000 ] - [ 0.0002810100000000, 0.0000000000000000, -0.0001320400000000 ] - [ 0.0003707100000000, 0.0000000000000000, -0.0001580600000000 ] - [ 0.0002652300000000, 0.0000000000000000, -0.0001834600000000 ] - [ -0.0915645200000000, 0.0000000000000000, -0.0136319600000000 ] - [ -0.0000500000000000, 0.0000000000000000, 0.0002424800000000 ] - [ 0.0001184100000000, 0.0000000000000000, 0.0007057000000000 ] - [ 0.0000014800000000, 0.0000000000000000, 0.0002386500000000 ] - [ 0.0000515900000000, 0.0000000000000000, 0.0000944800000000 ] - [ -0.0000785800000000, 0.0000000000000000, 0.0003165900000000 ] - [ -0.0000005300000000, 0.0000000000000000, 0.0001905700000000 ] - [ -0.0000606200000000, 0.0000000000000000, 0.0002771500000000 ] - [ -0.0004487100000000, -0.0019442000000000, 0.0001617500000000 ] - [ 0.0000258000000000, -0.0000043600000000, 0.0001412900000000 ] - [ -0.0004487100000000, 0.0019442000000000, 0.0001617500000000 ] - [ 0.0000258000000000, 0.0000043600000000, 0.0001412900000000 ] - [ 0.0001007400000000, 0.0000588900000000, 0.0000319900000000 ] - [ -0.0000022700000000, 0.0000150600000000, 0.0001317900000000 ] - [ 0.0001007400000000, -0.0000588900000000, 0.0000319900000000 ] - [ -0.0000022700000000, -0.0000150600000000, 0.0001317900000000 ] - [ -0.0003410700000000, -0.0001059200000000, 0.0001599200000000 ] - [ -0.0004695200000000, -0.0002995900000000, 0.0007391800000000 ] - [ -0.0003410700000000, 0.0001059200000000, 0.0001599200000000 ] - [ -0.0004695200000000, 0.0002995900000000, 0.0007391800000000 ] - [ -0.0004803600000000, 0.0000388400000000, 0.0001204900000000 ] - [ -0.0003131000000000, 0.0000306600000000, 0.0001108200000000 ] - [ -0.0004803600000000, -0.0000388400000000, 0.0001204900000000 ] - [ -0.0003131000000000, -0.0000306600000000, 0.0001108200000000 ] - [ 0.0000115100000000, -0.0000015100000000, -0.0003823700000000 ] - [ 0.0001546100000000, -0.0003037800000000, -0.0002998800000000 ] - [ 0.0000115100000000, 0.0000015100000000, -0.0003823700000000 ] - [ 0.0001546100000000, 0.0003037800000000, -0.0002998800000000 ] - [ -0.0000278500000000, -0.0000042400000000, -0.0002457300000000 ] - [ 0.0000455300000000, 0.0001697800000000, -0.0004002900000000 ] - [ -0.0000278500000000, 0.0000042400000000, -0.0002457300000000 ] - [ 0.0000455300000000, -0.0001697800000000, -0.0004002900000000 ] - [ 0.0012748400000000, 0.0000000000000000, -0.0010758300000000 ] - [ -0.0007699200000000, 0.0000000000000000, -0.0005835000000000 ] - [ -0.0008732700000000, 0.0000000000000000, 0.0002349700000000 ] - [ 0.0003524200000000, 0.0000000000000000, -0.0000587500000000 ] - [ 0.0001146200000000, 0.0000000000000000, 0.0003208700000000 ] - [ -0.0006156400000000, 0.0000000000000000, 0.0005274900000000 ] - [ -0.0001553800000000, 0.0000000000000000, 0.0005195100000000 ] - [ -0.0006365600000000, 0.0000000000000000, 0.0004927500000000 ] - [ -0.0004602700000000, 0.0000000000000000, 0.0011532300000000 ] - [ -0.0002958500000000, 0.0000000000000000, 0.0003368900000000 ] - [ -0.0004667800000000, 0.0000000000000000, 0.0003037400000000 ] - [ -0.0001065900000000, 0.0000000000000000, 0.0003394100000000 ] - [ -0.0017179300000000, 0.0000000000000000, 0.0013637500000000 ] - [ -0.0001771900000000, 0.0000000000000000, 0.0001329200000000 ] - [ -0.0008088700000000, 0.0000000000000000, -0.0000363400000000 ] - [ -0.0000881800000000, 0.0000000000000000, 0.0001680500000000 ] - [ 0.0830072600000000, 0.0000000000000000, 0.0158780800000000 ] - [ -0.0001714100000000, 0.0000000000000000, -0.0000994500000000 ] - [ -0.0001392600000000, 0.0000000000000000, -0.0008119600000000 ] - [ -0.0001359100000000, 0.0000000000000000, -0.0000632400000000 ] - [ -0.0002516700000000, 0.0000000000000000, 0.0004543600000000 ] - [ 0.0000741200000000, 0.0000000000000000, 0.0003430300000000 ] - [ -0.0002234200000000, 0.0000000000000000, 0.0003099600000000 ] - [ 0.0000365200000000, 0.0000000000000000, 0.0003035300000000 ] - [ 0.0014398200000000, 0.0012617300000000, 0.0005474900000000 ] - [ 0.0001996800000000, 0.0000157200000000, -0.0001486600000000 ] - [ 0.0014398200000000, -0.0012617300000000, 0.0005474900000000 ] - [ 0.0001996800000000, -0.0000157200000000, -0.0001486600000000 ] - [ -0.0000118400000000, -0.0001164900000000, -0.0001597600000000 ] - [ 0.0009215200000000, 0.0000119600000000, -0.0003403200000000 ] - [ -0.0000118400000000, 0.0001164900000000, -0.0001597600000000 ] - [ 0.0009215200000000, -0.0000119600000000, -0.0003403200000000 ] - [ 0.0002167900000000, 0.0001341500000000, -0.0002551700000000 ] - [ 0.0012899300000000, -0.0031468500000000, 0.0005135200000000 ] - [ 0.0002167900000000, -0.0001341500000000, -0.0002551700000000 ] - [ 0.0012899300000000, 0.0031468500000000, 0.0005135200000000 ] - [ 0.0004070500000000, -0.0006137000000000, -0.0001216000000000 ] - [ -0.0000139300000000, 0.0000620700000000, -0.0000401300000000 ] - [ 0.0004070500000000, 0.0006137000000000, -0.0001216000000000 ] - [ -0.0000139300000000, -0.0000620700000000, -0.0000401300000000 ] - [ -0.0000680300000000, 0.0001101200000000, 0.0000982800000000 ] - [ -0.0002026700000000, 0.0003108900000000, -0.0001239500000000 ] - [ -0.0000680300000000, -0.0001101200000000, 0.0000982800000000 ] - [ -0.0002026700000000, -0.0003108900000000, -0.0001239500000000 ] - [ 0.0001324400000000, 0.0000324200000000, 0.0001689500000000 ] - [ 0.0000693000000000, -0.0001417000000000, 0.0004806100000000 ] - [ 0.0001324400000000, -0.0000324200000000, 0.0001689500000000 ] - [ 0.0000693000000000, 0.0001417000000000, 0.0004806100000000 ]- atom: 65 displacement: [ 0.0099996819431000, 0.0000000000000000, -0.0000797561084800 ] forces: - [ 0.0009816000000000, 0.0000000000000000, 0.0046321100000000 ] - [ -0.0008047400000000, 0.0000000000000000, -0.0019230200000000 ] - [ 0.0004651600000000, 0.0000000000000000, 0.0028087400000000 ] - [ -0.0004979000000000, 0.0000000000000000, -0.0013615900000000 ] - [ 0.0119944900000000, 0.0000000000000000, 0.0019608200000000 ] - [ -0.0038003700000000, 0.0000000000000000, -0.0012105600000000 ] - [ 0.0046262900000000, 0.0000000000000000, 0.0030172000000000 ] - [ -0.0034797600000000, 0.0000000000000000, -0.0011614600000000 ] - [ 0.0155158600000000, -0.0045355900000000, -0.0026109500000000 ] - [ -0.0055824300000000, -0.0004200800000000, -0.0000513700000000 ] - [ 0.0155158600000000, 0.0045355900000000, -0.0026109500000000 ] - [ -0.0055824300000000, 0.0004200800000000, -0.0000513700000000 ] - [ -0.0005584600000000, -0.0001957500000000, 0.0022233900000000 ] - [ 0.0004160500000000, -0.0002709400000000, -0.0009239900000000 ] - [ -0.0005584600000000, 0.0001957500000000, 0.0022233900000000 ] - [ 0.0004160500000000, 0.0002709400000000, -0.0009239900000000 ] - [ 0.0278416400000000, 0.0000000000000000, 0.0818742600000000 ] - [ -0.0004693700000000, 0.0000000000000000, 0.0000235700000000 ] - [ 0.0006829800000000, 0.0000000000000000, -0.0006274700000000 ] - [ -0.0003297400000000, 0.0000000000000000, 0.0000133700000000 ] - [ -0.0002087300000000, 0.0000000000000000, 0.0001720700000000 ] - [ 0.0000464200000000, 0.0000000000000000, -0.0004599600000000 ] - [ -0.0001932400000000, 0.0000000000000000, 0.0001751400000000 ] - [ 0.0000324200000000, 0.0000000000000000, -0.0004286500000000 ] - [ -0.0000237400000000, 0.0000000000000000, 0.0001206900000000 ] - [ 0.0001750800000000, 0.0000000000000000, -0.0008509500000000 ] - [ 0.0000347600000000, 0.0000000000000000, -0.0000028100000000 ] - [ 0.0006393000000000, 0.0000000000000000, -0.0002779500000000 ] - [ 0.0009795800000000, 0.0000000000000000, -0.0008083200000000 ] - [ 0.0001367200000000, 0.0000000000000000, -0.0001139300000000 ] - [ 0.0012037700000000, 0.0000000000000000, -0.0000674400000000 ] - [ 0.0000777500000000, 0.0000000000000000, -0.0001937300000000 ] - [ 0.0004522800000000, 0.0000000000000000, -0.0014527200000000 ] - [ -0.0024149100000000, 0.0000000000000000, -0.0006970600000000 ] - [ -0.0006012800000000, 0.0000000000000000, 0.0004545500000000 ] - [ 0.0000045100000000, 0.0000000000000000, -0.0006168000000000 ] - [ 0.0001885800000000, 0.0000000000000000, -0.0002378700000000 ] - [ -0.0000496700000000, 0.0000000000000000, 0.0004643000000000 ] - [ 0.0000592800000000, 0.0000000000000000, 0.0000003100000000 ] - [ -0.0000690900000000, 0.0000000000000000, 0.0004769100000000 ] - [ -0.0004247100000000, 0.0002387500000000, 0.0006099700000000 ] - [ -0.0000478200000000, -0.0002806300000000, -0.0003182500000000 ] - [ -0.0004247100000000, -0.0002387500000000, 0.0006099700000000 ] - [ -0.0000478200000000, 0.0002806300000000, -0.0003182500000000 ] - [ -0.0001705100000000, -0.0001525000000000, 0.0000233800000000 ] - [ -0.0001280500000000, -0.0000074300000000, 0.0003030400000000 ] - [ -0.0001705100000000, 0.0001525000000000, 0.0000233800000000 ] - [ -0.0001280500000000, 0.0000074300000000, 0.0003030400000000 ] - [ 0.0003038600000000, -0.0054604900000000, -0.0015655100000000 ] - [ -0.0008195600000000, 0.0001256900000000, 0.0002339900000000 ] - [ 0.0003038600000000, 0.0054604900000000, -0.0015655100000000 ] - [ -0.0008195600000000, -0.0001256900000000, 0.0002339900000000 ] - [ -0.0005091000000000, 0.0000102900000000, 0.0002987100000000 ] - [ -0.0002265200000000, -0.0000187500000000, 0.0000502600000000 ] - [ -0.0005091000000000, -0.0000102900000000, 0.0002987100000000 ] - [ -0.0002265200000000, 0.0000187500000000, 0.0000502600000000 ] - [ 0.0004387400000000, -0.0004314000000000, -0.0011857700000000 ] - [ -0.0001426700000000, 0.0000407900000000, -0.0000920200000000 ] - [ 0.0004387400000000, 0.0004314000000000, -0.0011857700000000 ] - [ -0.0001426700000000, -0.0000407900000000, -0.0000920200000000 ] - [ -0.0002668400000000, 0.0000083700000000, 0.0000811400000000 ] - [ 0.0000452500000000, 0.0000473600000000, -0.0008156700000000 ] - [ -0.0002668400000000, -0.0000083700000000, 0.0000811400000000 ] - [ 0.0000452500000000, -0.0000473600000000, -0.0008156700000000 ] - [ -0.0852028000000000, 0.0000000000000000, -0.0668270500000000 ] - [ 0.0018990400000000, 0.0000000000000000, -0.0000887000000000 ] - [ -0.0057455500000000, 0.0000000000000000, 0.0008725600000000 ] - [ 0.0015862800000000, 0.0000000000000000, -0.0000245000000000 ] - [ 0.0001872700000000, 0.0000000000000000, -0.0008379900000000 ] - [ -0.0007578500000000, 0.0000000000000000, 0.0009150200000000 ] - [ 0.0001613700000000, 0.0000000000000000, -0.0008966600000000 ] - [ -0.0007385200000000, 0.0000000000000000, 0.0008674500000000 ] - [ 0.0003842100000000, 0.0000000000000000, -0.0001687800000000 ] - [ -0.0009584400000000, 0.0000000000000000, 0.0007903600000000 ] - [ 0.0003125800000000, 0.0000000000000000, -0.0000504300000000 ] - [ -0.0010600200000000, 0.0000000000000000, -0.0000717600000000 ] - [ 0.0043303400000000, 0.0000000000000000, 0.0053466200000000 ] - [ 0.0017361000000000, 0.0000000000000000, -0.0002945400000000 ] - [ 0.0004703500000000, 0.0000000000000000, 0.0049098000000000 ] - [ 0.0012305400000000, 0.0000000000000000, -0.0004674200000000 ] - [ 0.0076560300000000, 0.0000000000000000, -0.0033849400000000 ] - [ 0.0018933100000000, 0.0000000000000000, 0.0009999600000000 ] - [ 0.0008463800000000, 0.0000000000000000, -0.0045137200000000 ] - [ 0.0010471900000000, 0.0000000000000000, 0.0014287500000000 ] - [ -0.0016541800000000, 0.0000000000000000, -0.0015069500000000 ] - [ 0.0002472200000000, 0.0000000000000000, 0.0002249800000000 ] - [ -0.0007456400000000, 0.0000000000000000, -0.0005288000000000 ] - [ 0.0002222200000000, 0.0000000000000000, 0.0001356800000000 ] - [ 0.0011544200000000, -0.0002077200000000, -0.0017102500000000 ] - [ 0.0001800300000000, 0.0002578100000000, 0.0006264000000000 ] - [ 0.0011544200000000, 0.0002077200000000, -0.0017102500000000 ] - [ 0.0001800300000000, -0.0002578100000000, 0.0006264000000000 ] - [ -0.0039490300000000, 0.0005423200000000, 0.0016205600000000 ] - [ 0.0021141000000000, -0.0000114000000000, -0.0006371300000000 ] - [ -0.0039490300000000, -0.0005423200000000, 0.0016205600000000 ] - [ 0.0021141000000000, 0.0000114000000000, -0.0006371300000000 ] - [ 0.0068975600000000, 0.0096252100000000, -0.0027976200000000 ] - [ 0.0029679600000000, -0.0000695100000000, 0.0005847500000000 ] - [ 0.0068975600000000, -0.0096252100000000, -0.0027976200000000 ] - [ 0.0029679600000000, 0.0000695100000000, 0.0005847500000000 ] - [ 0.0000374700000000, -0.0000042500000000, -0.0008376100000000 ] - [ 0.0002078200000000, 0.0001172000000000, -0.0000741000000000 ] - [ 0.0000374700000000, 0.0000042500000000, -0.0008376100000000 ] - [ 0.0002078200000000, -0.0001172000000000, -0.0000741000000000 ] - [ -0.0021697500000000, -0.0022104100000000, -0.0025768200000000 ] - [ 0.0008921200000000, 0.0000689600000000, 0.0003136700000000 ] - [ -0.0021697500000000, 0.0022104100000000, -0.0025768200000000 ] - [ 0.0008921200000000, -0.0000689600000000, 0.0003136700000000 ] - [ 0.0006336900000000, 0.0016790100000000, -0.0020912200000000 ] - [ 0.0006767700000000, -0.0000757400000000, 0.0010536700000000 ] - [ 0.0006336900000000, -0.0016790100000000, -0.0020912200000000 ] - [ 0.0006767700000000, 0.0000757400000000, 0.0010536700000000 ]- atom: 65 displacement: [ -0.0099996819431000, 0.0000000000000000, 0.0000797561084800 ] forces: - [ -0.0008158500000000, 0.0000000000000000, -0.0048094800000000 ] - [ 0.0009567300000000, 0.0000000000000000, 0.0017691700000000 ] - [ -0.0003003300000000, 0.0000000000000000, -0.0029906800000000 ] - [ 0.0006453500000000, 0.0000000000000000, 0.0011987800000000 ] - [ -0.0120181900000000, 0.0000000000000000, -0.0017457000000000 ] - [ 0.0039525300000000, 0.0000000000000000, 0.0010376300000000 ] - [ -0.0045002300000000, 0.0000000000000000, -0.0031923400000000 ] - [ 0.0036228900000000, 0.0000000000000000, 0.0009895100000000 ] - [ -0.0151608500000000, 0.0039121200000000, 0.0028368500000000 ] - [ 0.0054515700000000, 0.0004239900000000, 0.0002138500000000 ] - [ -0.0151608500000000, -0.0039121200000000, 0.0028368500000000 ] - [ 0.0054515700000000, -0.0004239900000000, 0.0002138500000000 ] - [ 0.0004222200000000, 0.0001960600000000, -0.0020537600000000 ] - [ -0.0005724900000000, 0.0002713400000000, 0.0010888600000000 ] - [ 0.0004222200000000, -0.0001960600000000, -0.0020537600000000 ] - [ -0.0005724900000000, -0.0002713400000000, 0.0010888600000000 ] - [ -0.0255284200000000, 0.0000000000000000, -0.0792345900000000 ] - [ 0.0004512100000000, 0.0000000000000000, -0.0003048900000000 ] - [ -0.0007061700000000, 0.0000000000000000, 0.0003435400000000 ] - [ 0.0003114300000000, 0.0000000000000000, -0.0002983800000000 ] - [ 0.0001894800000000, 0.0000000000000000, -0.0004543200000000 ] - [ -0.0000649300000000, 0.0000000000000000, 0.0001758500000000 ] - [ 0.0001736000000000, 0.0000000000000000, -0.0004585900000000 ] - [ -0.0000517200000000, 0.0000000000000000, 0.0001429900000000 ] - [ 0.0007369900000000, 0.0000000000000000, -0.0004296000000000 ] - [ 0.0005355000000000, 0.0000000000000000, 0.0005469300000000 ] - [ 0.0006768000000000, 0.0000000000000000, -0.0003058800000000 ] - [ 0.0000691800000000, 0.0000000000000000, -0.0000332600000000 ] - [ -0.0002724100000000, 0.0000000000000000, 0.0005029200000000 ] - [ 0.0005718800000000, 0.0000000000000000, -0.0001969900000000 ] - [ -0.0004922000000000, 0.0000000000000000, -0.0002389300000000 ] - [ 0.0006313000000000, 0.0000000000000000, -0.0001156500000000 ] - [ -0.0004665900000000, 0.0000000000000000, 0.0019306600000000 ] - [ 0.0024190200000000, 0.0000000000000000, 0.0012066100000000 ] - [ 0.0005601700000000, 0.0000000000000000, 0.0000480000000000 ] - [ -0.0000453900000000, 0.0000000000000000, 0.0011209500000000 ] - [ -0.0002295600000000, 0.0000000000000000, 0.0007407200000000 ] - [ 0.0000097500000000, 0.0000000000000000, 0.0000341300000000 ] - [ -0.0000997600000000, 0.0000000000000000, 0.0004997000000000 ] - [ 0.0000281800000000, 0.0000000000000000, 0.0000211500000000 ] - [ 0.0004440400000000, -0.0002359400000000, -0.0003247100000000 ] - [ 0.0000662600000000, 0.0002842000000000, 0.0006068400000000 ] - [ 0.0004440400000000, 0.0002359400000000, -0.0003247100000000 ] - [ 0.0000662600000000, -0.0002842000000000, 0.0006068400000000 ] - [ 0.0001867800000000, 0.0001503200000000, 0.0002655300000000 ] - [ 0.0001465400000000, 0.0000073900000000, -0.0000177300000000 ] - [ 0.0001867800000000, -0.0001503200000000, 0.0002655300000000 ] - [ 0.0001465400000000, -0.0000073900000000, -0.0000177300000000 ] - [ -0.0010615700000000, 0.0054704300000000, 0.0018687500000000 ] - [ 0.0001074500000000, -0.0001247300000000, 0.0000733500000000 ] - [ -0.0010615700000000, -0.0054704300000000, 0.0018687500000000 ] - [ 0.0001074500000000, 0.0001247300000000, 0.0000733500000000 ] - [ -0.0002017100000000, -0.0000101400000000, 0.0000109500000000 ] - [ -0.0004851200000000, 0.0000185300000000, 0.0002599400000000 ] - [ -0.0002017100000000, 0.0000101400000000, 0.0000109500000000 ] - [ -0.0004851200000000, -0.0000185300000000, 0.0002599400000000 ] - [ -0.0004103900000000, 0.0004281900000000, 0.0006759600000000 ] - [ 0.0001806100000000, -0.0000409400000000, -0.0004077100000000 ] - [ -0.0004103900000000, -0.0004281900000000, 0.0006759600000000 ] - [ 0.0001806100000000, 0.0000409400000000, -0.0004077100000000 ] - [ 0.0003042100000000, -0.0000091600000000, -0.0005837800000000 ] - [ -0.0000062600000000, -0.0000498900000000, 0.0003161500000000 ] - [ 0.0003042100000000, 0.0000091600000000, -0.0005837800000000 ] - [ -0.0000062600000000, 0.0000498900000000, 0.0003161500000000 ] - [ 0.0813976600000000, 0.0000000000000000, 0.0637893700000000 ] - [ -0.0027364200000000, 0.0000000000000000, 0.0005960600000000 ] - [ 0.0049167600000000, 0.0000000000000000, -0.0003744000000000 ] - [ -0.0024221000000000, 0.0000000000000000, 0.0005371600000000 ] - [ -0.0010211900000000, 0.0000000000000000, 0.0013452600000000 ] - [ -0.0000704900000000, 0.0000000000000000, -0.0004047700000000 ] - [ -0.0009941500000000, 0.0000000000000000, 0.0014095600000000 ] - [ -0.0000904600000000, 0.0000000000000000, -0.0003572400000000 ] - [ -0.0008402900000000, 0.0000000000000000, 0.0005842900000000 ] - [ 0.0005140300000000, 0.0000000000000000, -0.0003694900000000 ] - [ -0.0007638500000000, 0.0000000000000000, 0.0004651800000000 ] - [ 0.0006201600000000, 0.0000000000000000, 0.0004938100000000 ] - [ -0.0047566300000000, 0.0000000000000000, -0.0049083300000000 ] - [ -0.0021832300000000, 0.0000000000000000, 0.0007196700000000 ] - [ -0.0009070500000000, 0.0000000000000000, -0.0044658700000000 ] - [ -0.0016771700000000, 0.0000000000000000, 0.0008871600000000 ] - [ -0.0077229300000000, 0.0000000000000000, 0.0033541600000000 ] - [ -0.0021036500000000, 0.0000000000000000, -0.0009763400000000 ] - [ -0.0010333200000000, 0.0000000000000000, 0.0045129300000000 ] - [ -0.0012340400000000, 0.0000000000000000, -0.0014048000000000 ] - [ 0.0014791500000000, 0.0000000000000000, 0.0015444600000000 ] - [ -0.0004320100000000, 0.0000000000000000, -0.0001917100000000 ] - [ 0.0005615800000000, 0.0000000000000000, 0.0005627200000000 ] - [ -0.0004032100000000, 0.0000000000000000, -0.0001012400000000 ] - [ -0.0003339300000000, 0.0002041100000000, 0.0011972600000000 ] - [ 0.0006537900000000, -0.0002610200000000, -0.0011450600000000 ] - [ -0.0003339300000000, -0.0002041100000000, 0.0011972600000000 ] - [ 0.0006537900000000, 0.0002610200000000, -0.0011450600000000 ] - [ 0.0047724100000000, -0.0005648800000000, -0.0021326000000000 ] - [ -0.0012861800000000, 0.0000119000000000, 0.0001258000000000 ] - [ 0.0047724100000000, 0.0005648800000000, -0.0021326000000000 ] - [ -0.0012861800000000, -0.0000119000000000, 0.0001258000000000 ] - [ -0.0065126700000000, -0.0097491300000000, 0.0024344600000000 ] - [ -0.0025357300000000, 0.0000681100000000, -0.0009936800000000 ] - [ -0.0065126700000000, 0.0097491300000000, 0.0024344600000000 ] - [ -0.0025357300000000, -0.0000681100000000, -0.0009936800000000 ] - [ 0.0004102300000000, 0.0000026600000000, 0.0004287100000000 ] - [ 0.0002358400000000, -0.0001170800000000, -0.0003412600000000 ] - [ 0.0004102300000000, -0.0000026600000000, 0.0004287100000000 ] - [ 0.0002358400000000, 0.0001170800000000, -0.0003412600000000 ] - [ 0.0023150400000000, 0.0022418600000000, 0.0025863600000000 ] - [ -0.0007089200000000, -0.0000704400000000, -0.0003444600000000 ] - [ 0.0023150400000000, -0.0022418600000000, 0.0025863600000000 ] - [ -0.0007089200000000, 0.0000704400000000, -0.0003444600000000 ] - [ -0.0004511900000000, -0.0016643700000000, 0.0020634200000000 ] - [ -0.0004936700000000, 0.0000785200000000, -0.0010820800000000 ] - [ -0.0004511900000000, 0.0016643700000000, 0.0020634200000000 ] - [ -0.0004936700000000, -0.0000785200000000, -0.0010820800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000711700000000, 0.0038218100000000, -0.0000887700000000 ] - [ 0.0000738100000000, 0.0003469500000000, -0.0000852000000000 ] - [ 0.0000715800000000, -0.0038284200000000, -0.0000793400000000 ] - [ 0.0000733800000000, -0.0003428100000000, -0.0000836700000000 ] - [ 0.0000606400000000, 0.0094010300000000, -0.0000244800000000 ] - [ 0.0000682400000000, 0.0011765200000000, -0.0000883600000000 ] - [ 0.0000729700000000, -0.0057910200000000, -0.0000934300000000 ] - [ 0.0000676400000000, -0.0012269200000000, -0.0000899200000000 ] - [ -0.0022580000000000, 0.0093851100000000, 0.0030039800000000 ] - [ -0.0021806700000000, 0.0001624300000000, -0.0002635600000000 ] - [ 0.0027541900000000, 0.0100212400000000, -0.0028058300000000 ] - [ 0.0020248200000000, 0.0001680000000000, 0.0004359100000000 ] - [ -0.0001325000000000, -0.0000071700000000, 0.0001892000000000 ] - [ -0.0001854700000000, 0.0000019500000000, -0.0002228400000000 ] - [ -0.0000122500000000, -0.0000060900000000, -0.0000134200000000 ] - [ 0.0000395300000000, 0.0000035800000000, 0.0003865200000000 ] - [ 0.0004745800000000, 0.0046767800000000, 0.0021010500000000 ] - [ -0.0000086300000000, 0.0001061300000000, -0.0001377400000000 ] - [ -0.0000099300000000, -0.0019063000000000, -0.0001382600000000 ] - [ -0.0000096700000000, -0.0000971300000000, -0.0001411300000000 ] - [ -0.0000087700000000, 0.0000445800000000, -0.0001379700000000 ] - [ -0.0000086500000000, 0.0000152400000000, -0.0001420000000000 ] - [ -0.0000089000000000, -0.0000266300000000, -0.0001374400000000 ] - [ -0.0000088800000000, -0.0000151200000000, -0.0001427700000000 ] - [ 0.0003585000000000, 0.0000309800000000, -0.0001575100000000 ] - [ 0.0003575100000000, 0.0004670000000000, -0.0001569100000000 ] - [ 0.0003548600000000, -0.0000338900000000, -0.0001538400000000 ] - [ 0.0003581900000000, -0.0003418800000000, -0.0001566200000000 ] - [ 0.0003546100000000, 0.0004964600000000, -0.0001577800000000 ] - [ 0.0003551400000000, -0.0000946600000000, -0.0001548200000000 ] - [ 0.0003571200000000, -0.0002498800000000, -0.0001548400000000 ] - [ 0.0003542900000000, 0.0001977900000000, -0.0001546400000000 ] - [ -0.0000214800000000, 0.0002428000000000, 0.0002585300000000 ] - [ -0.0000271800000000, 0.0012882300000000, 0.0002464700000000 ] - [ -0.0000208700000000, -0.0005069500000000, 0.0002528100000000 ] - [ -0.0000208700000000, -0.0009865000000000, 0.0002487000000000 ] - [ -0.0000200300000000, 0.0001577200000000, 0.0002487800000000 ] - [ -0.0000202600000000, 0.0000487300000000, 0.0002498300000000 ] - [ -0.0000205400000000, -0.0001898800000000, 0.0002503700000000 ] - [ -0.0000212500000000, -0.0000514200000000, 0.0002495900000000 ] - [ 0.0001524700000000, -0.0000189500000000, 0.0001240000000000 ] - [ -0.0003017900000000, -0.0000458500000000, 0.0000276100000000 ] - [ -0.0001347700000000, -0.0000164700000000, 0.0001582800000000 ] - [ 0.0003208700000000, -0.0000448600000000, 0.0002556400000000 ] - [ -0.0001073700000000, 0.0008254500000000, 0.0000365600000000 ] - [ -0.0000233700000000, -0.0000047600000000, 0.0001255300000000 ] - [ 0.0001268200000000, 0.0008131700000000, 0.0002488700000000 ] - [ 0.0000419300000000, -0.0000048800000000, 0.0001597800000000 ] - [ -0.0032622800000000, -0.0044528900000000, -0.0017599300000000 ] - [ -0.0006740800000000, -0.0001290200000000, -0.0003689300000000 ] - [ 0.0025921400000000, -0.0044365100000000, 0.0020567100000000 ] - [ -0.0000327300000000, -0.0001290900000000, 0.0006838400000000 ] - [ -0.0003083500000000, -0.0000025000000000, 0.0002822800000000 ] - [ -0.0003025500000000, 0.0000005900000000, 0.0001956500000000 ] - [ -0.0004033600000000, -0.0000026400000000, 0.0000266400000000 ] - [ -0.0004076700000000, 0.0000006600000000, 0.0001147700000000 ] - [ -0.0005743000000000, -0.0007847300000000, -0.0020263000000000 ] - [ 0.0000175200000000, -0.0000008700000000, -0.0002683700000000 ] - [ 0.0006106600000000, -0.0007836100000000, 0.0015343900000000 ] - [ 0.0000205600000000, -0.0000003300000000, -0.0002307800000000 ] - [ -0.0000327800000000, -0.0000109700000000, -0.0001438500000000 ] - [ 0.0000930800000000, -0.0000233700000000, -0.0002229400000000 ] - [ 0.0000710700000000, -0.0000116500000000, -0.0003576200000000 ] - [ -0.0000529800000000, -0.0000231400000000, -0.0002792900000000 ] - [ -0.0015238300000000, -0.0497316900000000, -0.0020352600000000 ] - [ -0.0004131500000000, -0.0008502600000000, 0.0002491800000000 ] - [ -0.0004199800000000, 0.0083302100000000, 0.0002613000000000 ] - [ -0.0004124600000000, 0.0007403100000000, 0.0002546500000000 ] - [ -0.0004143700000000, -0.0000631000000000, 0.0002489400000000 ] - [ -0.0004162200000000, -0.0000636500000000, 0.0002559400000000 ] - [ -0.0004137800000000, 0.0000148600000000, 0.0002482200000000 ] - [ -0.0004162800000000, 0.0000645600000000, 0.0002561500000000 ] - [ -0.0002269600000000, -0.0000663200000000, 0.0002088100000000 ] - [ -0.0002261700000000, -0.0011356400000000, 0.0002103200000000 ] - [ -0.0002230500000000, 0.0000727100000000, 0.0002058000000000 ] - [ -0.0002258800000000, 0.0011141100000000, 0.0002083000000000 ] - [ -0.0002077200000000, -0.0037675500000000, 0.0002161300000000 ] - [ -0.0002195200000000, -0.0005468200000000, 0.0002058900000000 ] - [ -0.0002249000000000, 0.0048911900000000, 0.0002170800000000 ] - [ -0.0002196300000000, 0.0007333500000000, 0.0002066500000000 ] - [ -0.0001207800000000, -0.0037668700000000, 0.0000119400000000 ] - [ -0.0000888900000000, -0.0011356500000000, 0.0000145200000000 ] - [ -0.0000944900000000, 0.0048903600000000, 0.0000073100000000 ] - [ -0.0000896700000000, 0.0011135600000000, 0.0000158500000000 ] - [ -0.0000944700000000, -0.0005469900000000, 0.0000108000000000 ] - [ -0.0000916400000000, -0.0000670200000000, 0.0000164100000000 ] - [ -0.0000895200000000, 0.0007334100000000, 0.0000122800000000 ] - [ -0.0000899800000000, 0.0000730800000000, 0.0000166900000000 ] - [ 0.0002117100000000, 0.0000677900000000, -0.0000944600000000 ] - [ 0.0006754000000000, 0.0000215700000000, -0.0001253100000000 ] - [ 0.0006209200000000, 0.0000644200000000, -0.0004152200000000 ] - [ 0.0001541500000000, 0.0000207700000000, -0.0003842900000000 ] - [ 0.0009142100000000, 0.0008447000000000, -0.0059466500000000 ] - [ 0.0004040600000000, 0.0000105400000000, -0.0004748800000000 ] - [ -0.0001020800000000, 0.0008462600000000, 0.0054395800000000 ] - [ 0.0004313700000000, 0.0000107700000000, -0.0000359700000000 ] - [ 0.0077529100000000, 0.0053069200000000, -0.0020577900000000 ] - [ -0.0030501400000000, -0.0003712300000000, -0.0002119700000000 ] - [ -0.0073781800000000, 0.0052984300000000, 0.0016696100000000 ] - [ 0.0035323800000000, -0.0003788400000000, -0.0002030100000000 ] - [ -0.0000314600000000, 0.0000247400000000, 0.0000314900000000 ] - [ 0.0002268800000000, 0.0000004200000000, -0.0002922800000000 ] - [ 0.0004777100000000, 0.0000242200000000, -0.0004465800000000 ] - [ 0.0002164300000000, -0.0000010100000000, -0.0001229500000000 ] - [ -0.0041651700000000, 0.0053027500000000, 0.0086646600000000 ] - [ 0.0000959500000000, 0.0000003200000000, 0.0001211700000000 ] - [ 0.0043820300000000, 0.0053059400000000, -0.0087626400000000 ] - [ 0.0000915800000000, -0.0000006000000000, -0.0001512100000000 ] - [ 0.0000308100000000, -0.0003698800000000, -0.0001323300000000 ] - [ 0.0001341000000000, 0.0000246100000000, 0.0000074000000000 ] - [ 0.0001607500000000, -0.0003794500000000, 0.0000998100000000 ] - [ 0.0000503000000000, 0.0000244800000000, -0.0000313100000000 ]- atom: 65 displacement: [ -0.0049298757723391, 0.0000000000000000, 0.0087003634906424 ] forces: - [ 0.0022956500000000, 0.0000000000000000, -0.0066772900000000 ] - [ -0.0002804000000000, 0.0000000000000000, 0.0003408100000000 ] - [ 0.0025479900000000, 0.0000000000000000, -0.0040499500000000 ] - [ -0.0003386000000000, 0.0000000000000000, 0.0003121900000000 ] - [ -0.0130574200000000, 0.0000000000000000, 0.0165416600000000 ] - [ 0.0011758200000000, 0.0000000000000000, 0.0006000300000000 ] - [ -0.0008959200000000, 0.0000000000000000, 0.0003871900000000 ] - [ 0.0019834400000000, 0.0000000000000000, 0.0004810900000000 ] - [ -0.0050005500000000, -0.0007895900000000, 0.0121320200000000 ] - [ 0.0031402200000000, 0.0002978100000000, 0.0011893900000000 ] - [ -0.0050005500000000, 0.0007895900000000, 0.0121320200000000 ] - [ 0.0031402200000000, -0.0002978100000000, 0.0011893900000000 ] - [ 0.0010360600000000, 0.0003113700000000, -0.0034969700000000 ] - [ -0.0013893900000000, -0.0000485400000000, -0.0009755100000000 ] - [ 0.0010360600000000, -0.0003113700000000, -0.0034969700000000 ] - [ -0.0013893900000000, 0.0000485400000000, -0.0009755100000000 ] - [ 0.0540922700000000, 0.0000000000000000, 0.3348912600000000 ] - [ 0.0002851200000000, 0.0000000000000000, -0.0002553900000000 ] - [ -0.0007391800000000, 0.0000000000000000, 0.0005407500000000 ] - [ 0.0001778300000000, 0.0000000000000000, -0.0002199400000000 ] - [ 0.0003556500000000, 0.0000000000000000, -0.0006074300000000 ] - [ -0.0001472400000000, 0.0000000000000000, -0.0000815300000000 ] - [ 0.0002982600000000, 0.0000000000000000, -0.0005839400000000 ] - [ -0.0000996200000000, 0.0000000000000000, -0.0000131000000000 ] - [ 0.0007761600000000, 0.0000000000000000, -0.0003507200000000 ] - [ -0.0002814500000000, 0.0000000000000000, -0.0000611400000000 ] - [ 0.0006900700000000, 0.0000000000000000, -0.0001985400000000 ] - [ -0.0001741000000000, 0.0000000000000000, -0.0001256800000000 ] - [ -0.0007720600000000, 0.0000000000000000, -0.0012450300000000 ] - [ 0.0005710400000000, 0.0000000000000000, -0.0003652200000000 ] - [ -0.0008080000000000, 0.0000000000000000, -0.0001442100000000 ] - [ 0.0006395100000000, 0.0000000000000000, -0.0001857800000000 ] - [ -0.0007963700000000, 0.0000000000000000, 0.0020835000000000 ] - [ 0.0004193800000000, 0.0000000000000000, 0.0011330800000000 ] - [ 0.0002391500000000, 0.0000000000000000, 0.0001542300000000 ] - [ -0.0000900400000000, 0.0000000000000000, 0.0009602800000000 ] - [ -0.0003044100000000, 0.0000000000000000, 0.0003210400000000 ] - [ 0.0000424900000000, 0.0000000000000000, -0.0001012800000000 ] - [ -0.0002096100000000, 0.0000000000000000, 0.0000229200000000 ] - [ 0.0000382400000000, 0.0000000000000000, -0.0000805200000000 ] - [ 0.0004243700000000, -0.0003403900000000, -0.0001101400000000 ] - [ -0.0002319300000000, 0.0000299100000000, 0.0005541200000000 ] - [ 0.0004243700000000, 0.0003403900000000, -0.0001101400000000 ] - [ -0.0002319300000000, -0.0000299100000000, 0.0005541200000000 ] - [ 0.0000309200000000, -0.0009985500000000, 0.0002151200000000 ] - [ 0.0001865000000000, 0.0000249200000000, -0.0001120500000000 ] - [ 0.0000309200000000, 0.0009985500000000, 0.0002151200000000 ] - [ 0.0001865000000000, -0.0000249200000000, -0.0001120500000000 ] - [ -0.0017169200000000, 0.0013360400000000, 0.0021851300000000 ] - [ 0.0000173700000000, -0.0001592900000000, 0.0001454400000000 ] - [ -0.0017169200000000, -0.0013360400000000, 0.0021851300000000 ] - [ 0.0000173700000000, 0.0001592900000000, 0.0001454400000000 ] - [ -0.0000953600000000, 0.0000125400000000, -0.0000061600000000 ] - [ -0.0006729700000000, 0.0000315700000000, 0.0000665900000000 ] - [ -0.0000953600000000, -0.0000125400000000, -0.0000061600000000 ] - [ -0.0006729700000000, -0.0000315700000000, 0.0000665900000000 ] - [ -0.0008525300000000, -0.0004862300000000, -0.0009679100000000 ] - [ 0.0001788200000000, -0.0000239000000000, -0.0003904900000000 ] - [ -0.0008525300000000, 0.0004862300000000, -0.0009679100000000 ] - [ 0.0001788200000000, 0.0000239000000000, -0.0003904900000000 ] - [ 0.0003545800000000, 0.0001186200000000, -0.0003998200000000 ] - [ -0.0001932200000000, 0.0002159100000000, 0.0000031400000000 ] - [ 0.0003545800000000, -0.0001186200000000, -0.0003998200000000 ] - [ -0.0001932200000000, -0.0002159100000000, 0.0000031400000000 ] - [ -0.0151563900000000, 0.0000000000000000, -0.3917594200000000 ] - [ -0.0018604800000000, 0.0000000000000000, 0.0001542400000000 ] - [ 0.0027484800000000, 0.0000000000000000, -0.0020782600000000 ] - [ -0.0016522100000000, 0.0000000000000000, 0.0003189200000000 ] - [ -0.0016540600000000, 0.0000000000000000, 0.0018788800000000 ] - [ 0.0003306800000000, 0.0000000000000000, 0.0002115500000000 ] - [ -0.0016923700000000, 0.0000000000000000, 0.0021077100000000 ] - [ 0.0002792200000000, 0.0000000000000000, 0.0001673400000000 ] - [ -0.0006990700000000, 0.0000000000000000, 0.0008973500000000 ] - [ 0.0010156900000000, 0.0000000000000000, 0.0016420100000000 ] - [ -0.0006211500000000, 0.0000000000000000, 0.0007469100000000 ] - [ 0.0011064600000000, 0.0000000000000000, 0.0015172200000000 ] - [ 0.0030050400000000, 0.0000000000000000, -0.0005762500000000 ] - [ -0.0032250500000000, 0.0000000000000000, -0.0004986600000000 ] - [ -0.0001192200000000, 0.0000000000000000, -0.0038195200000000 ] - [ -0.0015505300000000, 0.0000000000000000, 0.0000498400000000 ] - [ -0.0077712900000000, 0.0000000000000000, 0.0008034600000000 ] - [ -0.0005842200000000, 0.0000000000000000, -0.0011202700000000 ] - [ -0.0008765000000000, 0.0000000000000000, 0.0003491700000000 ] - [ -0.0005806000000000, 0.0000000000000000, -0.0012278800000000 ] - [ 0.0009531900000000, 0.0000000000000000, 0.0028717300000000 ] - [ -0.0002203200000000, 0.0000000000000000, 0.0006508800000000 ] - [ -0.0002186700000000, 0.0000000000000000, 0.0016259900000000 ] - [ -0.0002254000000000, 0.0000000000000000, 0.0005609600000000 ] - [ -0.0012109500000000, 0.0002361100000000, 0.0011103300000000 ] - [ 0.0013026500000000, -0.0000148400000000, -0.0006620800000000 ] - [ -0.0012109500000000, -0.0002361100000000, 0.0011103300000000 ] - [ 0.0013026500000000, 0.0000148400000000, -0.0006620800000000 ] - [ 0.0042473900000000, -0.0052539600000000, 0.0031496000000000 ] - [ -0.0007576100000000, -0.0001845600000000, 0.0000310300000000 ] - [ 0.0042473900000000, 0.0052539600000000, 0.0031496000000000 ] - [ -0.0007576100000000, 0.0001845600000000, 0.0000310300000000 ] - [ -0.0037443400000000, -0.0053555700000000, -0.0017990000000000 ] - [ -0.0013942100000000, 0.0001304600000000, -0.0010224200000000 ] - [ -0.0037443400000000, 0.0053555700000000, -0.0017990000000000 ] - [ -0.0013942100000000, -0.0001304600000000, -0.0010224200000000 ] - [ 0.0003440100000000, -0.0000389300000000, 0.0011364700000000 ] - [ 0.0006462000000000, -0.0001184600000000, 0.0003487400000000 ] - [ 0.0003440100000000, 0.0000389300000000, 0.0011364700000000 ] - [ 0.0006462000000000, 0.0001184600000000, 0.0003487400000000 ] - [ -0.0026367500000000, 0.0075508600000000, 0.0061583500000000 ] - [ -0.0003125600000000, 0.0000044100000000, -0.0002587400000000 ] - [ -0.0026367500000000, -0.0075508600000000, 0.0061583500000000 ] - [ -0.0003125600000000, -0.0000044100000000, -0.0002587400000000 ] - [ -0.0010420600000000, -0.0033192500000000, 0.0025140000000000 ] - [ 0.0001598500000000, -0.0002555500000000, -0.0001868000000000 ] - [ -0.0010420600000000, 0.0033192500000000, 0.0025140000000000 ] - [ 0.0001598500000000, 0.0002555500000000, -0.0001868000000000 ]- atom: 65 displacement: [ 0.0049298757723391, 0.0000000000000000, -0.0087003634906424 ] forces: - [ -0.0021540800000000, 0.0000000000000000, 0.0065393900000000 ] - [ 0.0004177500000000, 0.0000000000000000, -0.0005126700000000 ] - [ -0.0023940900000000, 0.0000000000000000, 0.0038461600000000 ] - [ 0.0004764000000000, 0.0000000000000000, -0.0004827100000000 ] - [ 0.0122320500000000, 0.0000000000000000, -0.0153818200000000 ] - [ -0.0010057700000000, 0.0000000000000000, -0.0007628200000000 ] - [ 0.0010279700000000, 0.0000000000000000, -0.0005124200000000 ] - [ -0.0018237000000000, 0.0000000000000000, -0.0006401100000000 ] - [ 0.0048420800000000, 0.0007841500000000, -0.0119718500000000 ] - [ -0.0032773200000000, -0.0002933500000000, -0.0010093300000000 ] - [ 0.0048420800000000, -0.0007841500000000, -0.0119718500000000 ] - [ -0.0032773200000000, 0.0002933500000000, -0.0010093300000000 ] - [ -0.0011777400000000, -0.0003045100000000, 0.0036343200000000 ] - [ 0.0012399500000000, 0.0000486800000000, 0.0011421800000000 ] - [ -0.0011777400000000, 0.0003045100000000, 0.0036343200000000 ] - [ 0.0012399500000000, -0.0000486800000000, 0.0011421800000000 ] - [ -0.0617829300000000, 0.0000000000000000, -0.3522854300000000 ] - [ -0.0003051400000000, 0.0000000000000000, -0.0000299900000000 ] - [ 0.0007181000000000, 0.0000000000000000, -0.0008287400000000 ] - [ -0.0001947900000000, 0.0000000000000000, -0.0000653800000000 ] - [ -0.0003681500000000, 0.0000000000000000, 0.0003180700000000 ] - [ 0.0001274900000000, 0.0000000000000000, -0.0001987800000000 ] - [ -0.0003131400000000, 0.0000000000000000, 0.0002964200000000 ] - [ 0.0000792000000000, 0.0000000000000000, -0.0002699100000000 ] - [ -0.0000644900000000, 0.0000000000000000, 0.0000434000000000 ] - [ 0.0009906800000000, 0.0000000000000000, -0.0002473300000000 ] - [ 0.0000220000000000, 0.0000000000000000, -0.0001117400000000 ] - [ 0.0008827100000000, 0.0000000000000000, -0.0001840800000000 ] - [ 0.0014739700000000, 0.0000000000000000, 0.0009385000000000 ] - [ 0.0001430900000000, 0.0000000000000000, 0.0000544300000000 ] - [ 0.0015083600000000, 0.0000000000000000, -0.0001635300000000 ] - [ 0.0000761400000000, 0.0000000000000000, -0.0001240400000000 ] - [ 0.0007876300000000, 0.0000000000000000, -0.0016070400000000 ] - [ -0.0004662700000000, 0.0000000000000000, -0.0006298800000000 ] - [ -0.0002730700000000, 0.0000000000000000, 0.0003445700000000 ] - [ 0.0000493200000000, 0.0000000000000000, -0.0004575400000000 ] - [ 0.0002638800000000, 0.0000000000000000, 0.0001833700000000 ] - [ -0.0000819200000000, 0.0000000000000000, 0.0005993200000000 ] - [ 0.0001687200000000, 0.0000000000000000, 0.0004748300000000 ] - [ -0.0000777600000000, 0.0000000000000000, 0.0005790000000000 ] - [ -0.0004036500000000, 0.0003461500000000, 0.0003927900000000 ] - [ 0.0002488600000000, -0.0000304600000000, -0.0002689100000000 ] - [ -0.0004036500000000, -0.0003461500000000, 0.0003927900000000 ] - [ 0.0002488600000000, 0.0000304600000000, -0.0002689100000000 ] - [ -0.0000110200000000, 0.0009876400000000, 0.0000805300000000 ] - [ -0.0001658900000000, -0.0000246000000000, 0.0003965300000000 ] - [ -0.0000110200000000, -0.0009876400000000, 0.0000805300000000 ] - [ -0.0001658900000000, 0.0000246000000000, 0.0003965300000000 ] - [ 0.0009815200000000, -0.0013637400000000, -0.0018786800000000 ] - [ -0.0007292900000000, 0.0001610500000000, 0.0001619900000000 ] - [ 0.0009815200000000, 0.0013637400000000, -0.0018786800000000 ] - [ -0.0007292900000000, -0.0001610500000000, 0.0001619900000000 ] - [ -0.0006130700000000, -0.0000120200000000, 0.0003154000000000 ] - [ -0.0000414800000000, -0.0000314800000000, 0.0002438700000000 ] - [ -0.0006130700000000, 0.0000120200000000, 0.0003154000000000 ] - [ -0.0000414800000000, 0.0000314800000000, 0.0002438700000000 ] - [ 0.0008878100000000, 0.0004886500000000, 0.0004661700000000 ] - [ -0.0001393700000000, 0.0000245100000000, -0.0001105800000000 ] - [ 0.0008878100000000, -0.0004886500000000, 0.0004661700000000 ] - [ -0.0001393700000000, -0.0000245100000000, -0.0001105800000000 ] - [ -0.0003108500000000, -0.0001143300000000, -0.0000988700000000 ] - [ 0.0002309200000000, -0.0002189600000000, -0.0004987800000000 ] - [ -0.0003108500000000, 0.0001143300000000, -0.0000988700000000 ] - [ 0.0002309200000000, 0.0002189600000000, -0.0004987800000000 ] - [ 0.0229970500000000, 0.0000000000000000, 0.4080044400000000 ] - [ 0.0010219500000000, 0.0000000000000000, 0.0003566100000000 ] - [ -0.0035576800000000, 0.0000000000000000, 0.0025756200000000 ] - [ 0.0008115100000000, 0.0000000000000000, 0.0001939400000000 ] - [ 0.0008148900000000, 0.0000000000000000, -0.0013578700000000 ] - [ -0.0011566000000000, 0.0000000000000000, 0.0002970900000000 ] - [ 0.0008539500000000, 0.0000000000000000, -0.0015813000000000 ] - [ -0.0011052700000000, 0.0000000000000000, 0.0003432600000000 ] - [ 0.0002513200000000, 0.0000000000000000, -0.0004760900000000 ] - [ -0.0014631600000000, 0.0000000000000000, -0.0012266000000000 ] - [ 0.0001753000000000, 0.0000000000000000, -0.0003246800000000 ] - [ -0.0015483500000000, 0.0000000000000000, -0.0010981000000000 ] - [ -0.0034895300000000, 0.0000000000000000, 0.0009348200000000 ] - [ 0.0027402800000000, 0.0000000000000000, 0.0008931800000000 ] - [ -0.0003137500000000, 0.0000000000000000, 0.0042152200000000 ] - [ 0.0010951900000000, 0.0000000000000000, 0.0003562400000000 ] - [ 0.0077166700000000, 0.0000000000000000, -0.0007658900000000 ] - [ 0.0004017000000000, 0.0000000000000000, 0.0011434900000000 ] - [ 0.0006769000000000, 0.0000000000000000, -0.0002658800000000 ] - [ 0.0003965900000000, 0.0000000000000000, 0.0012526800000000 ] - [ -0.0011174500000000, 0.0000000000000000, -0.0028144600000000 ] - [ 0.0000340400000000, 0.0000000000000000, -0.0006195300000000 ] - [ 0.0000343500000000, 0.0000000000000000, -0.0015867800000000 ] - [ 0.0000416800000000, 0.0000000000000000, -0.0005290100000000 ] - [ 0.0020307800000000, -0.0002429500000000, -0.0016108300000000 ] - [ -0.0004669100000000, 0.0000149100000000, 0.0001516500000000 ] - [ 0.0020307800000000, 0.0002429500000000, -0.0016108300000000 ] - [ -0.0004669100000000, -0.0000149100000000, 0.0001516500000000 ] - [ -0.0033713800000000, 0.0051552900000000, -0.0036126100000000 ] - [ 0.0015775600000000, 0.0001836100000000, -0.0005432400000000 ] - [ -0.0033713800000000, -0.0051552900000000, -0.0036126100000000 ] - [ 0.0015775600000000, -0.0001836100000000, -0.0005432400000000 ] - [ 0.0041811000000000, 0.0053262400000000, 0.0013437400000000 ] - [ 0.0018137600000000, -0.0001376200000000, 0.0006073400000000 ] - [ 0.0041811000000000, -0.0053262400000000, 0.0013437400000000 ] - [ 0.0018137600000000, 0.0001376200000000, 0.0006073400000000 ] - [ 0.0001001200000000, 0.0000361100000000, -0.0015454300000000 ] - [ -0.0001941200000000, 0.0001171700000000, -0.0007567500000000 ] - [ 0.0001001200000000, -0.0000361100000000, -0.0015454300000000 ] - [ -0.0001941200000000, -0.0001171700000000, -0.0007567500000000 ] - [ 0.0028139300000000, -0.0076190100000000, -0.0062168800000000 ] - [ 0.0004952200000000, -0.0000047500000000, 0.0002322800000000 ] - [ 0.0028139300000000, 0.0076190100000000, -0.0062168800000000 ] - [ 0.0004952200000000, 0.0000047500000000, 0.0002322800000000 ] - [ 0.0012119100000000, 0.0032609800000000, -0.0025193000000000 ] - [ 0.0000207000000000, 0.0002590100000000, 0.0001523100000000 ] - [ 0.0012119100000000, -0.0032609800000000, -0.0025193000000000 ] - [ 0.0000207000000000, -0.0002590100000000, 0.0001523100000000 ]- atom: 73 displacement: [ 0.0099996819431000, 0.0000000000000000, -0.0000797561084800 ] forces: - [ -0.0067504000000000, 0.0000000000000000, 0.0012874400000000 ] - [ 0.0210610400000000, 0.0000000000000000, 0.0029762100000000 ] - [ -0.0046014800000000, 0.0000000000000000, -0.0002449300000000 ] - [ 0.0009667600000000, 0.0000000000000000, 0.0005188800000000 ] - [ 0.0001128500000000, 0.0000000000000000, -0.0013829600000000 ] - [ 0.0006178200000000, 0.0000000000000000, 0.0000105600000000 ] - [ -0.0003938100000000, 0.0000000000000000, -0.0020220700000000 ] - [ 0.0006221800000000, 0.0000000000000000, 0.0000734600000000 ] - [ -0.0003310400000000, -0.0000486600000000, 0.0017542600000000 ] - [ -0.0007233200000000, 0.0002976800000000, -0.0032503700000000 ] - [ -0.0003310400000000, 0.0000486600000000, 0.0017542600000000 ] - [ -0.0007233200000000, -0.0002976800000000, -0.0032503700000000 ] - [ 0.0128252500000000, -0.0007938400000000, -0.0016725800000000 ] - [ -0.0037294000000000, 0.0003120100000000, 0.0009146900000000 ] - [ 0.0128252500000000, 0.0007938400000000, -0.0016725800000000 ] - [ -0.0037294000000000, -0.0003120100000000, 0.0009146900000000 ] - [ -0.0003444400000000, 0.0000000000000000, -0.0000202200000000 ] - [ 0.0005353700000000, 0.0000000000000000, -0.0009652700000000 ] - [ -0.0003242000000000, 0.0000000000000000, -0.0000268200000000 ] - [ 0.0006409600000000, 0.0000000000000000, -0.0004361900000000 ] - [ 0.0019665700000000, 0.0000000000000000, -0.0003894000000000 ] - [ 0.0001952000000000, 0.0000000000000000, 0.0000701100000000 ] - [ -0.0002213200000000, 0.0000000000000000, -0.0003169800000000 ] - [ -0.0001108900000000, 0.0000000000000000, 0.0001358800000000 ] - [ 0.2635245400000000, 0.0000000000000000, -0.2144668800000000 ] - [ -0.0002304100000000, 0.0000000000000000, -0.0002380800000000 ] - [ 0.0013113600000000, 0.0000000000000000, 0.0001362300000000 ] - [ -0.0001815400000000, 0.0000000000000000, -0.0001998600000000 ] - [ 0.0004778100000000, 0.0000000000000000, -0.0000664200000000 ] - [ 0.0001111400000000, 0.0000000000000000, -0.0003540600000000 ] - [ 0.0005125600000000, 0.0000000000000000, -0.0001411800000000 ] - [ 0.0001952700000000, 0.0000000000000000, -0.0002788500000000 ] - [ 0.0003769200000000, 0.0000000000000000, 0.0007540700000000 ] - [ -0.0003092400000000, 0.0000000000000000, 0.0001684700000000 ] - [ 0.0002711300000000, 0.0000000000000000, 0.0006941300000000 ] - [ -0.0001868600000000, 0.0000000000000000, 0.0000197300000000 ] - [ -0.0003973400000000, 0.0000000000000000, 0.0017715600000000 ] - [ -0.0004001500000000, 0.0000000000000000, -0.0000171300000000 ] - [ 0.0005706200000000, 0.0000000000000000, 0.0012520300000000 ] - [ -0.0002244700000000, 0.0000000000000000, -0.0000181500000000 ] - [ -0.0001771200000000, -0.0004868700000000, 0.0012561100000000 ] - [ -0.0002881800000000, 0.0001187000000000, -0.0000740600000000 ] - [ -0.0001771200000000, 0.0004868700000000, 0.0012561100000000 ] - [ -0.0002881800000000, -0.0001187000000000, -0.0000740600000000 ] - [ 0.0003346500000000, 0.0002160600000000, 0.0001982300000000 ] - [ -0.0001922100000000, -0.0000238600000000, 0.0000740600000000 ] - [ 0.0003346500000000, -0.0002160600000000, 0.0001982300000000 ] - [ -0.0001922100000000, 0.0000238600000000, 0.0000740600000000 ] - [ -0.0006643500000000, 0.0000248900000000, 0.0001286400000000 ] - [ 0.0001214400000000, 0.0000299000000000, 0.0001580500000000 ] - [ -0.0006643500000000, -0.0000248900000000, 0.0001286400000000 ] - [ 0.0001214400000000, -0.0000299000000000, 0.0001580500000000 ] - [ -0.0007812800000000, -0.0003400700000000, -0.0000789300000000 ] - [ -0.0003035100000000, -0.0009984400000000, 0.0000992800000000 ] - [ -0.0007812800000000, 0.0003400700000000, -0.0000789300000000 ] - [ -0.0003035100000000, 0.0009984400000000, 0.0000992800000000 ] - [ -0.0002498600000000, 0.0000125200000000, -0.0003949900000000 ] - [ 0.0024570000000000, 0.0013350200000000, -0.0000866100000000 ] - [ -0.0002498600000000, -0.0000125200000000, -0.0003949900000000 ] - [ 0.0024570000000000, -0.0013350200000000, -0.0000866100000000 ] - [ -0.0001760100000000, -0.0001592800000000, -0.0005685300000000 ] - [ 0.0001007400000000, 0.0000315200000000, 0.0000690900000000 ] - [ -0.0001760100000000, 0.0001592800000000, -0.0005685300000000 ] - [ 0.0001007400000000, -0.0000315200000000, 0.0000690900000000 ] - [ 0.0001998200000000, 0.0000000000000000, 0.0000484600000000 ] - [ -0.0011513000000000, 0.0000000000000000, 0.0012515200000000 ] - [ 0.0001242800000000, 0.0000000000000000, 0.0000977000000000 ] - [ -0.0012466900000000, 0.0000000000000000, 0.0012994400000000 ] - [ 0.0041086600000000, 0.0000000000000000, 0.0065184700000000 ] - [ 0.0015370200000000, 0.0000000000000000, -0.0020807200000000 ] - [ 0.0002679000000000, 0.0000000000000000, 0.0007667500000000 ] - [ 0.0010433000000000, 0.0000000000000000, -0.0004406900000000 ] - [ -0.3324393000000000, 0.0000000000000000, 0.2089176300000000 ] - [ 0.0018044000000000, 0.0000000000000000, 0.0004682200000000 ] - [ -0.0038263000000000, 0.0000000000000000, -0.0013662700000000 ] - [ 0.0020214200000000, 0.0000000000000000, 0.0003865100000000 ] - [ -0.0006349800000000, 0.0000000000000000, -0.0004175600000000 ] - [ 0.0004108800000000, 0.0000000000000000, 0.0015093600000000 ] - [ -0.0006466000000000, 0.0000000000000000, -0.0003506400000000 ] - [ 0.0004500300000000, 0.0000000000000000, 0.0012471600000000 ] - [ 0.0005375300000000, 0.0000000000000000, -0.0017752400000000 ] - [ 0.0007977800000000, 0.0000000000000000, 0.0029670800000000 ] - [ 0.0003773600000000, 0.0000000000000000, -0.0017930100000000 ] - [ 0.0004327800000000, 0.0000000000000000, 0.0012417000000000 ] - [ -0.0023866600000000, 0.0000000000000000, -0.0023864300000000 ] - [ 0.0007447200000000, 0.0000000000000000, 0.0000822900000000 ] - [ -0.0036307500000000, 0.0000000000000000, 0.0019382200000000 ] - [ 0.0005735000000000, 0.0000000000000000, 0.0000893000000000 ] - [ 0.0071259300000000, 0.0075499800000000, -0.0009769000000000 ] - [ 0.0031723100000000, -0.0033210100000000, -0.0005368500000000 ] - [ 0.0071259300000000, -0.0075499800000000, -0.0009769000000000 ] - [ 0.0031723100000000, 0.0033210100000000, -0.0005368500000000 ] - [ 0.0002323400000000, -0.0002556000000000, -0.0002260900000000 ] - [ 0.0004058300000000, 0.0000046000000000, 0.0002175300000000 ] - [ 0.0002323400000000, 0.0002556000000000, -0.0002260900000000 ] - [ 0.0004058300000000, -0.0000046000000000, 0.0002175300000000 ] - [ 0.0010572000000000, -0.0001844200000000, 0.0006658100000000 ] - [ -0.0005728000000000, -0.0000144700000000, -0.0007726300000000 ] - [ 0.0010572000000000, 0.0001844200000000, 0.0006658100000000 ] - [ -0.0005728000000000, 0.0000144700000000, -0.0007726300000000 ] - [ 0.0022191100000000, 0.0002358600000000, 0.0005184100000000 ] - [ 0.0012548200000000, -0.0052540600000000, -0.0052276100000000 ] - [ 0.0022191100000000, -0.0002358600000000, 0.0005184100000000 ] - [ 0.0012548200000000, 0.0052540600000000, -0.0052276100000000 ] - [ 0.0011960700000000, -0.0000388500000000, -0.0007909700000000 ] - [ 0.0006963400000000, -0.0053533900000000, 0.0042161000000000 ] - [ 0.0011960700000000, 0.0000388500000000, -0.0007909700000000 ] - [ 0.0006963400000000, 0.0053533900000000, 0.0042161000000000 ] - [ 0.0001954300000000, 0.0001305300000000, 0.0017941500000000 ] - [ 0.0003634100000000, -0.0001185700000000, -0.0006585300000000 ] - [ 0.0001954300000000, -0.0001305300000000, 0.0017941500000000 ] - [ 0.0003634100000000, 0.0001185700000000, -0.0006585300000000 ]- atom: 73 displacement: [ -0.0099996819431000, 0.0000000000000000, 0.0000797561084800 ] forces: - [ 0.0069218300000000, 0.0000000000000000, -0.0014638200000000 ] - [ -0.0192760800000000, 0.0000000000000000, -0.0029668200000000 ] - [ 0.0047078400000000, 0.0000000000000000, 0.0000892300000000 ] - [ -0.0007768400000000, 0.0000000000000000, -0.0006972500000000 ] - [ 0.0000258000000000, 0.0000000000000000, 0.0011889800000000 ] - [ -0.0004714400000000, 0.0000000000000000, -0.0001683600000000 ] - [ 0.0005406400000000, 0.0000000000000000, 0.0018354400000000 ] - [ -0.0004747400000000, 0.0000000000000000, -0.0002355600000000 ] - [ 0.0001863300000000, 0.0000495800000000, -0.0015825900000000 ] - [ 0.0005824300000000, -0.0002934800000000, 0.0034052900000000 ] - [ 0.0001863300000000, -0.0000495800000000, -0.0015825900000000 ] - [ 0.0005824300000000, 0.0002934800000000, 0.0034052900000000 ] - [ -0.0129696600000000, 0.0007872000000000, 0.0018560200000000 ] - [ 0.0035555800000000, -0.0003044800000000, -0.0007326700000000 ] - [ -0.0129696600000000, -0.0007872000000000, 0.0018560200000000 ] - [ 0.0035555800000000, 0.0003044800000000, -0.0007326700000000 ] - [ 0.0003245500000000, 0.0000000000000000, -0.0002628900000000 ] - [ -0.0005468400000000, 0.0000000000000000, 0.0006871600000000 ] - [ 0.0003048200000000, 0.0000000000000000, -0.0002562800000000 ] - [ -0.0006560800000000, 0.0000000000000000, 0.0001522500000000 ] - [ -0.0020205800000000, 0.0000000000000000, 0.0000905600000000 ] - [ -0.0002087900000000, 0.0000000000000000, -0.0003543900000000 ] - [ 0.0001999800000000, 0.0000000000000000, 0.0000316600000000 ] - [ 0.0000914800000000, 0.0000000000000000, -0.0004176400000000 ] - [ -0.2738032300000000, 0.0000000000000000, 0.2293560200000000 ] - [ 0.0009339100000000, 0.0000000000000000, -0.0000742500000000 ] - [ -0.0006019400000000, 0.0000000000000000, -0.0004417500000000 ] - [ 0.0008878500000000, 0.0000000000000000, -0.0001112000000000 ] - [ 0.0002381800000000, 0.0000000000000000, -0.0002451600000000 ] - [ 0.0006001300000000, 0.0000000000000000, 0.0000455300000000 ] - [ 0.0002008100000000, 0.0000000000000000, -0.0001678800000000 ] - [ 0.0005145300000000, 0.0000000000000000, -0.0000325200000000 ] - [ -0.0004153900000000, 0.0000000000000000, -0.0002536400000000 ] - [ 0.0002677000000000, 0.0000000000000000, 0.0003290100000000 ] - [ -0.0003077800000000, 0.0000000000000000, -0.0001917600000000 ] - [ 0.0001461800000000, 0.0000000000000000, 0.0004762200000000 ] - [ 0.0003669100000000, 0.0000000000000000, -0.0012651000000000 ] - [ 0.0003623000000000, 0.0000000000000000, 0.0005151900000000 ] - [ -0.0006035900000000, 0.0000000000000000, -0.0007443600000000 ] - [ 0.0001828600000000, 0.0000000000000000, 0.0005170600000000 ] - [ 0.0001956700000000, 0.0004889800000000, -0.0009689800000000 ] - [ 0.0003053300000000, -0.0001144700000000, 0.0003524000000000 ] - [ 0.0001956700000000, -0.0004889800000000, -0.0009689800000000 ] - [ 0.0003053300000000, 0.0001144700000000, 0.0003524000000000 ] - [ -0.0003119000000000, -0.0002189800000000, 0.0000838200000000 ] - [ 0.0002095700000000, 0.0000245600000000, 0.0002101400000000 ] - [ -0.0003119000000000, 0.0002189800000000, 0.0000838200000000 ] - [ 0.0002095700000000, -0.0000245600000000, 0.0002101400000000 ] - [ -0.0000478300000000, -0.0000245800000000, 0.0001799100000000 ] - [ -0.0008313800000000, -0.0000305400000000, 0.0001535200000000 ] - [ -0.0000478300000000, 0.0000245800000000, 0.0001799100000000 ] - [ -0.0008313800000000, 0.0000305400000000, 0.0001535200000000 ] - [ 0.0000683800000000, 0.0003462400000000, 0.0003869500000000 ] - [ -0.0003983300000000, 0.0009875300000000, 0.0002038900000000 ] - [ 0.0000683800000000, -0.0003462400000000, 0.0003869500000000 ] - [ -0.0003983300000000, -0.0009875300000000, 0.0002038900000000 ] - [ 0.0002875700000000, -0.0000121100000000, -0.0001068800000000 ] - [ -0.0024087300000000, -0.0013627300000000, -0.0003902800000000 ] - [ 0.0002875700000000, 0.0000121100000000, -0.0001068800000000 ] - [ -0.0024087300000000, 0.0013627300000000, -0.0003902800000000 ] - [ 0.0002125900000000, 0.0001611400000000, 0.0000703400000000 ] - [ -0.0000602000000000, -0.0000315500000000, -0.0005665400000000 ] - [ 0.0002125900000000, -0.0001611400000000, 0.0000703400000000 ] - [ -0.0000602000000000, 0.0000315500000000, -0.0005665400000000 ] - [ -0.0010277100000000, 0.0000000000000000, 0.0004637500000000 ] - [ 0.0003145600000000, 0.0000000000000000, -0.0007420500000000 ] - [ -0.0009530500000000, 0.0000000000000000, 0.0004123900000000 ] - [ 0.0004121800000000, 0.0000000000000000, -0.0007869400000000 ] - [ -0.0049952000000000, 0.0000000000000000, -0.0061263900000000 ] - [ -0.0023533900000000, 0.0000000000000000, 0.0025598700000000 ] - [ -0.0010413200000000, 0.0000000000000000, -0.0002717700000000 ] - [ -0.0018660000000000, 0.0000000000000000, 0.0009460000000000 ] - [ 0.3412919300000000, 0.0000000000000000, -0.2238803200000000 ] - [ -0.0022357700000000, 0.0000000000000000, -0.0000524100000000 ] - [ 0.0033565400000000, 0.0000000000000000, 0.0017699000000000 ] - [ -0.0024494300000000, 0.0000000000000000, 0.0000271200000000 ] - [ 0.0001849000000000, 0.0000000000000000, 0.0008288900000000 ] - [ -0.0008511100000000, 0.0000000000000000, -0.0010887100000000 ] - [ 0.0001984300000000, 0.0000000000000000, 0.0007615800000000 ] - [ -0.0008890000000000, 0.0000000000000000, -0.0008255400000000 ] - [ -0.0007206200000000, 0.0000000000000000, 0.0018034300000000 ] - [ -0.0009798500000000, 0.0000000000000000, -0.0028941800000000 ] - [ -0.0005592500000000, 0.0000000000000000, 0.0018141000000000 ] - [ -0.0006193000000000, 0.0000000000000000, -0.0012002200000000 ] - [ 0.0021737200000000, 0.0000000000000000, 0.0024776000000000 ] - [ -0.0009238000000000, 0.0000000000000000, -0.0000552500000000 ] - [ 0.0034240200000000, 0.0000000000000000, -0.0019091900000000 ] - [ -0.0007508100000000, 0.0000000000000000, -0.0000629300000000 ] - [ -0.0063177300000000, -0.0076177800000000, 0.0004875600000000 ] - [ -0.0023152500000000, 0.0032624900000000, 0.0000269400000000 ] - [ -0.0063177300000000, 0.0076177800000000, 0.0004875600000000 ] - [ -0.0023152500000000, -0.0032624900000000, 0.0000269400000000 ] - [ 0.0005952000000000, 0.0002592000000000, -0.0002780200000000 ] - [ 0.0004272300000000, -0.0000046400000000, -0.0007274600000000 ] - [ 0.0005952000000000, -0.0002592000000000, -0.0002780200000000 ] - [ 0.0004272300000000, 0.0000046400000000, -0.0007274600000000 ] - [ -0.0006066600000000, 0.0001835500000000, -0.0010702700000000 ] - [ 0.0010172700000000, 0.0000150900000000, 0.0003538400000000 ] - [ -0.0006066600000000, -0.0001835500000000, -0.0010702700000000 ] - [ 0.0010172700000000, -0.0000150900000000, 0.0003538400000000 ] - [ -0.0017592800000000, -0.0002432300000000, -0.0009296400000000 ] - [ -0.0007895100000000, 0.0051553100000000, 0.0047503600000000 ] - [ -0.0017592800000000, 0.0002432300000000, -0.0009296400000000 ] - [ -0.0007895100000000, -0.0051553100000000, 0.0047503600000000 ] - [ -0.0010049600000000, 0.0000361500000000, 0.0007602300000000 ] - [ -0.0005434900000000, 0.0053242200000000, -0.0042171900000000 ] - [ -0.0010049600000000, -0.0000361500000000, 0.0007602300000000 ] - [ -0.0005434900000000, -0.0053242200000000, -0.0042171900000000 ] - [ 0.0000004600000000, -0.0001381500000000, -0.0017986200000000 ] - [ -0.0001765300000000, 0.0001173000000000, 0.0006217400000000 ] - [ 0.0000004600000000, 0.0001381500000000, -0.0017986200000000 ] - [ -0.0001765300000000, -0.0001173000000000, 0.0006217400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000680400000000, 0.0038216600000000, -0.0000783300000000 ] - [ 0.0001317000000000, 0.0094013300000000, -0.0001031800000000 ] - [ 0.0000752300000000, -0.0038281100000000, -0.0000835600000000 ] - [ 0.0000644400000000, -0.0057904400000000, -0.0000799800000000 ] - [ 0.0000715800000000, 0.0011751900000000, -0.0000785900000000 ] - [ 0.0000712200000000, 0.0003467900000000, -0.0000837300000000 ] - [ 0.0000703100000000, -0.0012260100000000, -0.0000769000000000 ] - [ 0.0000725500000000, -0.0003424300000000, -0.0000852300000000 ] - [ -0.0002825400000000, 0.0000026100000000, 0.0003347600000000 ] - [ 0.0006799200000000, 0.0001624000000000, 0.0020819300000000 ] - [ 0.0001339400000000, 0.0000028300000000, -0.0001650200000000 ] - [ -0.0008174700000000, 0.0001678300000000, -0.0019066000000000 ] - [ 0.0035447600000000, 0.0093751400000000, 0.0005120700000000 ] - [ 0.0000487500000000, -0.0000069300000000, 0.0000835300000000 ] - [ -0.0039826500000000, 0.0100125100000000, -0.0009152600000000 ] - [ -0.0001870800000000, -0.0000062500000000, 0.0000803800000000 ] - [ -0.0000089300000000, 0.0000486200000000, -0.0001418200000000 ] - [ -0.0000075600000000, 0.0012882500000000, -0.0001297000000000 ] - [ -0.0000087600000000, -0.0000513000000000, -0.0001413300000000 ] - [ -0.0000099900000000, -0.0009870000000000, -0.0001417000000000 ] - [ 0.0000004600000000, 0.0002427700000000, -0.0001385400000000 ] - [ -0.0000100300000000, 0.0001576500000000, -0.0001415900000000 ] - [ -0.0000053100000000, -0.0005069500000000, -0.0001387900000000 ] - [ -0.0000086200000000, -0.0001897900000000, -0.0001427600000000 ] - [ 0.0020593600000000, 0.0046800400000000, -0.0016969900000000 ] - [ 0.0003584000000000, 0.0000445400000000, -0.0001568000000000 ] - [ 0.0003590600000000, -0.0019064000000000, -0.0001556400000000 ] - [ 0.0003583600000000, -0.0000266000000000, -0.0001564400000000 ] - [ 0.0003547500000000, 0.0000153700000000, -0.0001549200000000 ] - [ 0.0003563500000000, 0.0001061000000000, -0.0001552400000000 ] - [ 0.0003541100000000, -0.0000152600000000, -0.0001543000000000 ] - [ 0.0003563900000000, -0.0000971200000000, -0.0001549900000000 ] - [ -0.0000167200000000, 0.0004679700000000, 0.0002511900000000 ] - [ -0.0000185300000000, -0.0000949100000000, 0.0002504900000000 ] - [ -0.0000196900000000, -0.0003424200000000, 0.0002495000000000 ] - [ -0.0000205100000000, 0.0001979600000000, 0.0002502500000000 ] - [ -0.0000226000000000, 0.0004958800000000, 0.0002517800000000 ] - [ -0.0000198500000000, 0.0000310500000000, 0.0002499600000000 ] - [ -0.0000223300000000, -0.0002491500000000, 0.0002478400000000 ] - [ -0.0000202900000000, -0.0000339700000000, 0.0002495400000000 ] - [ -0.0012333500000000, -0.0007846700000000, 0.0015416900000000 ] - [ 0.0001272100000000, -0.0000108600000000, 0.0001327700000000 ] - [ 0.0012586600000000, -0.0007835900000000, -0.0012636100000000 ] - [ -0.0001099000000000, -0.0000117900000000, 0.0001507300000000 ] - [ -0.0000044200000000, -0.0000233400000000, 0.0000628500000000 ] - [ -0.0000058600000000, -0.0000005700000000, 0.0001519800000000 ] - [ 0.0000205800000000, -0.0000232400000000, 0.0002213700000000 ] - [ 0.0000253500000000, -0.0000006400000000, 0.0001318300000000 ] - [ -0.0003520500000000, -0.0000047600000000, 0.0001902700000000 ] - [ -0.0003006700000000, -0.0000461400000000, 0.0004830600000000 ] - [ -0.0003586700000000, -0.0000048400000000, 0.0001200200000000 ] - [ -0.0004110600000000, -0.0000446500000000, -0.0001736100000000 ] - [ -0.0004418300000000, -0.0000188700000000, 0.0000386900000000 ] - [ -0.0003880000000000, 0.0008251200000000, 0.0003093100000000 ] - [ -0.0002685600000000, -0.0000165300000000, 0.0002702300000000 ] - [ -0.0003233300000000, 0.0008128100000000, 0.0000002600000000 ] - [ 0.0001049700000000, -0.0000025900000000, -0.0003549900000000 ] - [ -0.0001856700000000, -0.0044489900000000, 0.0032256400000000 ] - [ -0.0000675200000000, -0.0000025300000000, -0.0001443900000000 ] - [ 0.0001916400000000, -0.0044321400000000, -0.0037545200000000 ] - [ -0.0002770100000000, -0.0001287100000000, 0.0002867300000000 ] - [ 0.0000258600000000, 0.0000005000000000, -0.0003170700000000 ] - [ 0.0003172500000000, -0.0001291000000000, -0.0007934600000000 ] - [ 0.0000111900000000, 0.0000007500000000, -0.0001844700000000 ] - [ -0.0004141600000000, -0.0000664600000000, 0.0002545100000000 ] - [ -0.0004180600000000, -0.0011361600000000, 0.0002465500000000 ] - [ -0.0004148300000000, 0.0000727700000000, 0.0002532900000000 ] - [ -0.0004155700000000, 0.0011146000000000, 0.0002540100000000 ] - [ -0.0004041900000000, -0.0037669400000000, 0.0002719500000000 ] - [ -0.0004175200000000, -0.0005464900000000, 0.0002600700000000 ] - [ -0.0004197800000000, 0.0048906400000000, 0.0002560100000000 ] - [ -0.0004189700000000, 0.0007329800000000, 0.0002550700000000 ] - [ -0.0016567500000000, -0.0497143300000000, 0.0023149500000000 ] - [ -0.0002284300000000, -0.0000628100000000, 0.0002092900000000 ] - [ -0.0002154300000000, 0.0083298800000000, 0.0002083300000000 ] - [ -0.0002277400000000, 0.0000148400000000, 0.0002080500000000 ] - [ -0.0002208700000000, -0.0000645200000000, 0.0002066400000000 ] - [ -0.0002253200000000, -0.0008494500000000, 0.0002052700000000 ] - [ -0.0002205300000000, 0.0000654800000000, 0.0002071500000000 ] - [ -0.0002241700000000, 0.0007395000000000, 0.0002042300000000 ] - [ -0.0000953400000000, -0.0011369800000000, 0.0000118400000000 ] - [ -0.0000954500000000, -0.0005459700000000, 0.0000119100000000 ] - [ -0.0000915500000000, 0.0011147500000000, 0.0000143000000000 ] - [ -0.0000905500000000, 0.0007319900000000, 0.0000132000000000 ] - [ -0.0000894000000000, -0.0037660800000000, -0.0000023200000000 ] - [ -0.0000933500000000, -0.0000671100000000, 0.0000152700000000 ] - [ -0.0000804300000000, 0.0048905500000000, 0.0000127800000000 ] - [ -0.0000914400000000, 0.0000731600000000, 0.0000161200000000 ] - [ 0.0100595300000000, 0.0053013500000000, -0.0009022100000000 ] - [ 0.0003439600000000, -0.0003703900000000, -0.0001409000000000 ] - [ -0.0093041900000000, 0.0053044000000000, 0.0004036900000000 ] - [ 0.0004792900000000, -0.0003797900000000, -0.0003714100000000 ] - [ 0.0004137800000000, 0.0000246800000000, -0.0003001500000000 ] - [ 0.0005300500000000, 0.0000001400000000, -0.0003255000000000 ] - [ 0.0004212500000000, 0.0000243700000000, -0.0002131600000000 ] - [ 0.0002978600000000, -0.0000006000000000, -0.0001855100000000 ] - [ 0.0000358700000000, 0.0000104700000000, -0.0000861700000000 ] - [ 0.0002072300000000, 0.0000221500000000, -0.0004976600000000 ] - [ 0.0004075900000000, 0.0000106500000000, -0.0003327100000000 ] - [ 0.0002394800000000, 0.0000202900000000, 0.0000849500000000 ] - [ 0.0004631300000000, 0.0000673300000000, -0.0001112400000000 ] - [ -0.0049547200000000, 0.0008442800000000, 0.0022037600000000 ] - [ -0.0000191300000000, 0.0000648000000000, -0.0003052500000000 ] - [ 0.0054148600000000, 0.0008459800000000, -0.0026047800000000 ] - [ 0.0004282400000000, 0.0000251900000000, 0.0000870000000000 ] - [ -0.0052747500000000, 0.0053034900000000, -0.0056088100000000 ] - [ -0.0002425700000000, 0.0000240300000000, -0.0001152800000000 ] - [ 0.0055180300000000, 0.0052946100000000, 0.0056288300000000 ] - [ 0.0017255500000000, -0.0003712200000000, 0.0028223300000000 ] - [ 0.0000199300000000, 0.0000005700000000, 0.0000261400000000 ] - [ -0.0015613700000000, -0.0003778400000000, -0.0028802500000000 ] - [ 0.0001658400000000, -0.0000008400000000, -0.0000507500000000 ]- atom: 73 displacement: [ -0.0049298757723391, 0.0000000000000000, 0.0087003634906424 ] forces: - [ 0.0032777500000000, 0.0000000000000000, 0.0016930700000000 ] - [ -0.0155719900000000, 0.0000000000000000, 0.0083414800000000 ] - [ 0.0023978600000000, 0.0000000000000000, 0.0018660400000000 ] - [ -0.0012051500000000, 0.0000000000000000, 0.0048222400000000 ] - [ -0.0009332700000000, 0.0000000000000000, -0.0027216700000000 ] - [ 0.0006913900000000, 0.0000000000000000, -0.0018724000000000 ] - [ -0.0003056300000000, 0.0000000000000000, -0.0017772800000000 ] - [ 0.0003486400000000, 0.0000000000000000, -0.0013806800000000 ] - [ 0.0013127200000000, 0.0003253100000000, -0.0016599300000000 ] - [ -0.0020751300000000, 0.0001317000000000, -0.0014361100000000 ] - [ 0.0013127200000000, -0.0003253100000000, -0.0016599300000000 ] - [ -0.0020751300000000, -0.0001317000000000, -0.0014361100000000 ] - [ -0.0029884700000000, 0.0049287400000000, 0.0137442000000000 ] - [ 0.0014708500000000, -0.0001129600000000, -0.0000993000000000 ] - [ -0.0029884700000000, -0.0049287400000000, 0.0137442000000000 ] - [ 0.0014708500000000, 0.0001129600000000, -0.0000993000000000 ] - [ 0.0001247800000000, 0.0000000000000000, -0.0001801400000000 ] - [ -0.0009544100000000, 0.0000000000000000, -0.0019074200000000 ] - [ 0.0000837700000000, 0.0000000000000000, -0.0001836800000000 ] - [ 0.0001072200000000, 0.0000000000000000, -0.0002609600000000 ] - [ -0.0003021900000000, 0.0000000000000000, -0.0003509000000000 ] - [ 0.0003174800000000, 0.0000000000000000, -0.0004174400000000 ] - [ -0.0002654800000000, 0.0000000000000000, -0.0003682300000000 ] - [ 0.0003486900000000, 0.0000000000000000, -0.0004747500000000 ] - [ -0.3373766400000000, 0.0000000000000000, 0.2937706900000000 ] - [ 0.0005672600000000, 0.0000000000000000, -0.0000886000000000 ] - [ 0.0001687900000000, 0.0000000000000000, -0.0000831000000000 ] - [ 0.0005255400000000, 0.0000000000000000, -0.0001113400000000 ] - [ 0.0005395300000000, 0.0000000000000000, -0.0003556200000000 ] - [ 0.0002268200000000, 0.0000000000000000, -0.0002733100000000 ] - [ 0.0004683200000000, 0.0000000000000000, -0.0002749900000000 ] - [ 0.0002199700000000, 0.0000000000000000, -0.0002327500000000 ] - [ 0.0001054000000000, 0.0000000000000000, -0.0007729300000000 ] - [ 0.0001238500000000, 0.0000000000000000, 0.0001620200000000 ] - [ -0.0000595900000000, 0.0000000000000000, -0.0000062000000000 ] - [ 0.0000416400000000, 0.0000000000000000, 0.0002189600000000 ] - [ 0.0012374200000000, 0.0000000000000000, -0.0010564000000000 ] - [ -0.0000681700000000, 0.0000000000000000, 0.0003229700000000 ] - [ -0.0002559900000000, 0.0000000000000000, 0.0000294900000000 ] - [ -0.0001075400000000, 0.0000000000000000, 0.0003143000000000 ] - [ 0.0012234300000000, 0.0009265200000000, -0.0010697000000000 ] - [ -0.0001261800000000, -0.0001244400000000, 0.0002731200000000 ] - [ 0.0012234300000000, -0.0009265200000000, -0.0010697000000000 ] - [ -0.0001261800000000, 0.0001244400000000, 0.0002731200000000 ] - [ 0.0001896800000000, -0.0002648000000000, -0.0001781200000000 ] - [ -0.0000073100000000, -0.0000169600000000, 0.0001483900000000 ] - [ 0.0001896800000000, 0.0002648000000000, -0.0001781200000000 ] - [ -0.0000073100000000, 0.0000169600000000, 0.0001483900000000 ] - [ -0.0002539300000000, -0.0000172500000000, 0.0001416700000000 ] - [ -0.0004607800000000, 0.0002563000000000, -0.0001309900000000 ] - [ -0.0002539300000000, 0.0000172500000000, 0.0001416700000000 ] - [ -0.0004607800000000, -0.0002563000000000, -0.0001309900000000 ] - [ -0.0005537500000000, 0.0001048200000000, 0.0002448900000000 ] - [ -0.0003821100000000, 0.0011390700000000, -0.0000111300000000 ] - [ -0.0005537500000000, -0.0001048200000000, 0.0002448900000000 ] - [ -0.0003821100000000, -0.0011390700000000, -0.0000111300000000 ] - [ 0.0000876100000000, -0.0000225000000000, -0.0001671600000000 ] - [ -0.0006066200000000, 0.0041405800000000, -0.0006619700000000 ] - [ 0.0000876100000000, 0.0000225000000000, -0.0001671600000000 ] - [ -0.0006066200000000, -0.0041405800000000, -0.0006619700000000 ] - [ -0.0000884500000000, 0.0000342700000000, -0.0002916900000000 ] - [ 0.0000949900000000, -0.0000130200000000, -0.0005087800000000 ] - [ -0.0000884500000000, -0.0000342700000000, -0.0002916900000000 ] - [ 0.0000949900000000, 0.0000130200000000, -0.0005087800000000 ] - [ -0.0010415700000000, 0.0000000000000000, 0.0008602800000000 ] - [ 0.0004732500000000, 0.0000000000000000, 0.0014983200000000 ] - [ -0.0009019000000000, 0.0000000000000000, 0.0007406200000000 ] - [ -0.0002408600000000, 0.0000000000000000, 0.0009101800000000 ] - [ 0.0018094600000000, 0.0000000000000000, -0.0010804200000000 ] - [ -0.0018223700000000, 0.0000000000000000, 0.0004595300000000 ] - [ 0.0033033700000000, 0.0000000000000000, -0.0017066800000000 ] - [ -0.0017226200000000, 0.0000000000000000, 0.0001089100000000 ] - [ 0.3640763400000000, 0.0000000000000000, -0.3295008600000000 ] - [ -0.0009946500000000, 0.0000000000000000, -0.0000754100000000 ] - [ 0.0001588500000000, 0.0000000000000000, -0.0025380200000000 ] - [ -0.0011703100000000, 0.0000000000000000, -0.0000482800000000 ] - [ -0.0005583300000000, 0.0000000000000000, 0.0008644200000000 ] - [ 0.0006052800000000, 0.0000000000000000, 0.0007468100000000 ] - [ -0.0004927100000000, 0.0000000000000000, 0.0007892500000000 ] - [ 0.0003557500000000, 0.0000000000000000, 0.0007693900000000 ] - [ -0.0016050800000000, 0.0000000000000000, 0.0014627100000000 ] - [ 0.0004409000000000, 0.0000000000000000, -0.0014706900000000 ] - [ -0.0007357300000000, 0.0000000000000000, 0.0009425300000000 ] - [ 0.0007007900000000, 0.0000000000000000, -0.0002871200000000 ] - [ 0.0000243000000000, 0.0000000000000000, 0.0088750200000000 ] - [ -0.0002928200000000, 0.0000000000000000, 0.0002911900000000 ] - [ -0.0002885600000000, 0.0000000000000000, 0.0010420800000000 ] - [ -0.0002612100000000, 0.0000000000000000, 0.0002786900000000 ] - [ -0.0051940200000000, -0.0053565100000000, -0.0027603600000000 ] - [ -0.0002582600000000, 0.0016249900000000, -0.0005427500000000 ] - [ -0.0051940200000000, 0.0053565100000000, -0.0027603600000000 ] - [ -0.0002582600000000, -0.0016249900000000, -0.0005427500000000 ] - [ -0.0000366400000000, 0.0003327700000000, 0.0007627200000000 ] - [ 0.0005425000000000, -0.0000750600000000, 0.0001327300000000 ] - [ -0.0000366400000000, -0.0003327700000000, 0.0007627200000000 ] - [ 0.0005425000000000, 0.0000750600000000, 0.0001327300000000 ] - [ 0.0005723100000000, 0.0001949300000000, 0.0002081100000000 ] - [ 0.0001304200000000, -0.0002484700000000, 0.0005979700000000 ] - [ 0.0005723100000000, -0.0001949300000000, 0.0002081100000000 ] - [ 0.0001304200000000, 0.0002484700000000, 0.0005979700000000 ] - [ -0.0001313000000000, -0.0000335800000000, -0.0010130600000000 ] - [ -0.0045806800000000, 0.0046161200000000, 0.0019295400000000 ] - [ -0.0001313000000000, 0.0000335800000000, -0.0010130600000000 ] - [ -0.0045806800000000, -0.0046161200000000, 0.0019295400000000 ] - [ -0.0005536900000000, 0.0000396700000000, 0.0002794100000000 ] - [ 0.0051138000000000, -0.0043611700000000, 0.0002476700000000 ] - [ -0.0005536900000000, -0.0000396700000000, 0.0002794100000000 ] - [ 0.0051138000000000, 0.0043611700000000, 0.0002476700000000 ] - [ 0.0006923200000000, -0.0000658000000000, 0.0009751300000000 ] - [ -0.0003011400000000, 0.0000011400000000, 0.0006840200000000 ] - [ 0.0006923200000000, 0.0000658000000000, 0.0009751300000000 ] - [ -0.0003011400000000, -0.0000011400000000, 0.0006840200000000 ]- atom: 73 displacement: [ 0.0049298757723391, 0.0000000000000000, -0.0087003634906424 ] forces: - [ -0.0031114900000000, 0.0000000000000000, -0.0018327800000000 ] - [ 0.0159225600000000, 0.0000000000000000, -0.0083699400000000 ] - [ -0.0022682700000000, 0.0000000000000000, -0.0020286700000000 ] - [ 0.0013509400000000, 0.0000000000000000, -0.0049690200000000 ] - [ 0.0010838800000000, 0.0000000000000000, 0.0025434500000000 ] - [ -0.0005377900000000, 0.0000000000000000, 0.0016772700000000 ] - [ 0.0004493200000000, 0.0000000000000000, 0.0015912700000000 ] - [ -0.0002022600000000, 0.0000000000000000, 0.0011985300000000 ] - [ -0.0014443700000000, -0.0003161000000000, 0.0018270600000000 ] - [ 0.0019079500000000, -0.0001209400000000, 0.0015945600000000 ] - [ -0.0014443700000000, 0.0003161000000000, 0.0018270600000000 ] - [ 0.0019079500000000, 0.0001209400000000, 0.0015945600000000 ] - [ 0.0027539100000000, -0.0050764300000000, -0.0136158700000000 ] - [ -0.0016167500000000, 0.0001110100000000, 0.0002606600000000 ] - [ 0.0027539100000000, 0.0050764300000000, -0.0136158700000000 ] - [ -0.0016167500000000, -0.0001110100000000, 0.0002606600000000 ] - [ -0.0001426300000000, 0.0000000000000000, -0.0001035100000000 ] - [ 0.0009010400000000, 0.0000000000000000, 0.0015804400000000 ] - [ -0.0001023100000000, 0.0000000000000000, -0.0000995800000000 ] - [ -0.0001254200000000, 0.0000000000000000, -0.0000229200000000 ] - [ 0.0002937400000000, 0.0000000000000000, 0.0000654300000000 ] - [ -0.0003358700000000, 0.0000000000000000, 0.0001326700000000 ] - [ 0.0002457300000000, 0.0000000000000000, 0.0000842500000000 ] - [ -0.0003658100000000, 0.0000000000000000, 0.0001897000000000 ] - [ 0.3131774700000000, 0.0000000000000000, -0.2766895300000000 ] - [ 0.0001460300000000, 0.0000000000000000, -0.0002215800000000 ] - [ 0.0005468700000000, 0.0000000000000000, -0.0002233700000000 ] - [ 0.0001878400000000, 0.0000000000000000, -0.0001982500000000 ] - [ 0.0001713100000000, 0.0000000000000000, 0.0000461800000000 ] - [ 0.0004820400000000, 0.0000000000000000, -0.0000392400000000 ] - [ 0.0002433700000000, 0.0000000000000000, -0.0000355100000000 ] - [ 0.0004890900000000, 0.0000000000000000, -0.0000774600000000 ] - [ -0.0001283400000000, 0.0000000000000000, 0.0012502900000000 ] - [ -0.0001624400000000, 0.0000000000000000, 0.0003371400000000 ] - [ 0.0000227400000000, 0.0000000000000000, 0.0005083600000000 ] - [ -0.0000817100000000, 0.0000000000000000, 0.0002810900000000 ] - [ -0.0012873400000000, 0.0000000000000000, 0.0015515300000000 ] - [ 0.0000278800000000, 0.0000000000000000, 0.0001762600000000 ] - [ 0.0002197000000000, 0.0000000000000000, 0.0004719600000000 ] - [ 0.0000672200000000, 0.0000000000000000, 0.0001842300000000 ] - [ -0.0011855900000000, -0.0009081400000000, 0.0013508800000000 ] - [ 0.0001426200000000, 0.0001262200000000, 0.0000124600000000 ] - [ -0.0011855900000000, 0.0009081400000000, 0.0013508800000000 ] - [ 0.0001426200000000, -0.0001262200000000, 0.0000124600000000 ] - [ -0.0001690400000000, 0.0002672600000000, 0.0004611000000000 ] - [ 0.0000261500000000, 0.0000163700000000, 0.0001365000000000 ] - [ -0.0001690400000000, -0.0002672600000000, 0.0004611000000000 ] - [ 0.0000261500000000, -0.0000163700000000, 0.0001365000000000 ] - [ -0.0004559900000000, 0.0000174200000000, 0.0001688700000000 ] - [ -0.0002506800000000, -0.0002485600000000, 0.0004351800000000 ] - [ -0.0004559900000000, -0.0000174200000000, 0.0001688700000000 ] - [ -0.0002506800000000, 0.0002485600000000, 0.0004351800000000 ] - [ -0.0001587200000000, -0.0001067500000000, 0.0000641400000000 ] - [ -0.0003187300000000, -0.0011496300000000, 0.0003157500000000 ] - [ -0.0001587200000000, 0.0001067500000000, 0.0000641400000000 ] - [ -0.0003187300000000, 0.0011496300000000, 0.0003157500000000 ] - [ -0.0000482900000000, 0.0000224500000000, -0.0003326500000000 ] - [ 0.0006020600000000, -0.0040891900000000, 0.0001822100000000 ] - [ -0.0000482900000000, -0.0000224500000000, -0.0003326500000000 ] - [ 0.0006020600000000, 0.0040891900000000, 0.0001822100000000 ] - [ 0.0001252700000000, -0.0000356400000000, -0.0002077200000000 ] - [ -0.0000549000000000, 0.0000127700000000, 0.0000078000000000 ] - [ 0.0001252700000000, 0.0000356400000000, -0.0002077200000000 ] - [ -0.0000549000000000, -0.0000127700000000, 0.0000078000000000 ] - [ 0.0002087200000000, 0.0000000000000000, -0.0003458900000000 ] - [ -0.0012822500000000, 0.0000000000000000, -0.0009634400000000 ] - [ 0.0000689700000000, 0.0000000000000000, -0.0002302400000000 ] - [ -0.0005870100000000, 0.0000000000000000, -0.0003959500000000 ] - [ -0.0026134300000000, 0.0000000000000000, 0.0016082800000000 ] - [ 0.0009899500000000, 0.0000000000000000, 0.0000634200000000 ] - [ -0.0041443800000000, 0.0000000000000000, 0.0022203800000000 ] - [ 0.0008938000000000, 0.0000000000000000, 0.0004019100000000 ] - [ -0.3398045700000000, 0.0000000000000000, 0.3126880300000000 ] - [ 0.0005441400000000, 0.0000000000000000, 0.0004926700000000 ] - [ -0.0006132500000000, 0.0000000000000000, 0.0029384000000000 ] - [ 0.0007248900000000, 0.0000000000000000, 0.0004620000000000 ] - [ 0.0001120400000000, 0.0000000000000000, -0.0004494300000000 ] - [ -0.0010422900000000, 0.0000000000000000, -0.0003238100000000 ] - [ 0.0000461300000000, 0.0000000000000000, -0.0003717800000000 ] - [ -0.0007921900000000, 0.0000000000000000, -0.0003515900000000 ] - [ 0.0013860900000000, 0.0000000000000000, -0.0014241200000000 ] - [ -0.0006217400000000, 0.0000000000000000, 0.0015039400000000 ] - [ 0.0005510500000000, 0.0000000000000000, -0.0009250500000000 ] - [ -0.0008745300000000, 0.0000000000000000, 0.0003152200000000 ] - [ -0.0001994700000000, 0.0000000000000000, -0.0089762100000000 ] - [ 0.0001084500000000, 0.0000000000000000, -0.0002556800000000 ] - [ 0.0000865900000000, 0.0000000000000000, -0.0009916300000000 ] - [ 0.0000806700000000, 0.0000000000000000, -0.0002422700000000 ] - [ 0.0060119300000000, 0.0053533900000000, 0.0022373500000000 ] - [ 0.0010861000000000, -0.0016127100000000, 0.0000250400000000 ] - [ 0.0060119300000000, -0.0053533900000000, 0.0022373500000000 ] - [ 0.0010861000000000, 0.0016127100000000, 0.0000250400000000 ] - [ 0.0008640300000000, -0.0003359200000000, -0.0012713300000000 ] - [ 0.0002905600000000, 0.0000732500000000, -0.0006401000000000 ] - [ 0.0008640300000000, 0.0003359200000000, -0.0012713300000000 ] - [ 0.0002905600000000, -0.0000732500000000, -0.0006401000000000 ] - [ -0.0001238000000000, -0.0001961000000000, -0.0006196300000000 ] - [ 0.0003099000000000, 0.0002412700000000, -0.0010020500000000 ] - [ -0.0001238000000000, 0.0001961000000000, -0.0006196300000000 ] - [ 0.0003099000000000, -0.0002412700000000, -0.0010020500000000 ] - [ 0.0005820000000000, 0.0000336500000000, 0.0005993800000000 ] - [ 0.0050763500000000, -0.0046821100000000, -0.0023712700000000 ] - [ 0.0005820000000000, -0.0000336500000000, 0.0005993800000000 ] - [ 0.0050763500000000, 0.0046821100000000, -0.0023712700000000 ] - [ 0.0007389400000000, -0.0000419300000000, -0.0003144200000000 ] - [ -0.0048777700000000, 0.0043281500000000, -0.0003148500000000 ] - [ 0.0007389400000000, 0.0000419300000000, -0.0003144200000000 ] - [ -0.0048777700000000, -0.0043281500000000, -0.0003148500000000 ] - [ -0.0004983200000000, 0.0000646700000000, -0.0009863700000000 ] - [ 0.0004834600000000, -0.0000006600000000, -0.0007056200000000 ] - [ -0.0004983200000000, -0.0000646700000000, -0.0009863700000000 ] - [ 0.0004834600000000, 0.0000006600000000, -0.0007056200000000 ]- atom: 81 displacement: [ 0.0099996819431000, 0.0000000000000000, -0.0000797561084800 ] forces: - [ 0.0151865200000000, 0.0000000000000000, 0.0092426300000000 ] - [ -0.0017846800000000, 0.0000000000000000, 0.0002740400000000 ] - [ 0.0049593300000000, 0.0000000000000000, -0.0014293500000000 ] - [ -0.0011874500000000, 0.0000000000000000, 0.0003244100000000 ] - [ -0.0017062100000000, 0.0000000000000000, 0.0021056000000000 ] - [ 0.0000067900000000, 0.0000000000000000, -0.0037463100000000 ] - [ -0.0012029100000000, 0.0000000000000000, 0.0010893400000000 ] - [ 0.0005977400000000, 0.0000000000000000, -0.0030715000000000 ] - [ 0.0132143700000000, 0.0049295600000000, -0.0042183000000000 ] - [ -0.0022761600000000, 0.0003240500000000, -0.0002434900000000 ] - [ 0.0132143700000000, -0.0049295600000000, -0.0042183000000000 ] - [ -0.0022761600000000, -0.0003240500000000, -0.0002434900000000 ] - [ -0.0003871900000000, 0.0001325800000000, 0.0025773300000000 ] - [ -0.0010049500000000, -0.0001132500000000, -0.0011617900000000 ] - [ -0.0003871900000000, -0.0001325800000000, 0.0025773300000000 ] - [ -0.0010049500000000, 0.0001132500000000, -0.0011617900000000 ] - [ -0.0017702900000000, 0.0000000000000000, -0.0005789900000000 ] - [ -0.0009557600000000, 0.0000000000000000, 0.0002627200000000 ] - [ -0.0000818400000000, 0.0000000000000000, 0.0001727100000000 ] - [ -0.0002110600000000, 0.0000000000000000, 0.0000202900000000 ] - [ -0.0001569800000000, 0.0000000000000000, -0.0002222100000000 ] - [ 0.0000783200000000, 0.0000000000000000, -0.0001366200000000 ] - [ -0.0000666800000000, 0.0000000000000000, -0.0001797400000000 ] - [ 0.0000902600000000, 0.0000000000000000, -0.0000994000000000 ] - [ -0.0007018900000000, 0.0000000000000000, 0.0015485500000000 ] - [ -0.0000455800000000, 0.0000000000000000, -0.0003004400000000 ] - [ 0.0001944800000000, 0.0000000000000000, -0.0001957500000000 ] - [ -0.0001106300000000, 0.0000000000000000, -0.0002992100000000 ] - [ 0.0003208600000000, 0.0000000000000000, 0.0002048900000000 ] - [ 0.0002557800000000, 0.0000000000000000, -0.0002521700000000 ] - [ 0.0002870100000000, 0.0000000000000000, 0.0001809500000000 ] - [ 0.0002726800000000, 0.0000000000000000, -0.0002145500000000 ] - [ 0.4235941700000000, 0.0000000000000000, 0.1456337900000000 ] - [ -0.0002847800000000, 0.0000000000000000, 0.0001909200000000 ] - [ 0.0001348800000000, 0.0000000000000000, 0.0003756600000000 ] - [ -0.0001806800000000, 0.0000000000000000, 0.0002119100000000 ] - [ -0.0000572600000000, 0.0000000000000000, 0.0004204500000000 ] - [ -0.0000671300000000, 0.0000000000000000, 0.0000336800000000 ] - [ -0.0000193000000000, 0.0000000000000000, 0.0004059000000000 ] - [ -0.0000655900000000, 0.0000000000000000, 0.0000812800000000 ] - [ -0.0000312100000000, 0.0041405600000000, 0.0008904800000000 ] - [ -0.0002523900000000, -0.0000128100000000, 0.0002062200000000 ] - [ -0.0000312100000000, -0.0041405600000000, 0.0008904800000000 ] - [ -0.0002523900000000, 0.0000128100000000, 0.0002062200000000 ] - [ 0.0000273900000000, 0.0000342800000000, 0.0002566300000000 ] - [ 0.0000470900000000, -0.0000225000000000, 0.0000424800000000 ] - [ 0.0000273900000000, -0.0000342800000000, 0.0002566300000000 ] - [ 0.0000470900000000, 0.0000225000000000, 0.0000424800000000 ] - [ -0.0007227000000000, -0.0002648900000000, 0.0001590700000000 ] - [ -0.0020105500000000, 0.0009256200000000, -0.0002910700000000 ] - [ -0.0007227000000000, 0.0002648900000000, 0.0001590700000000 ] - [ -0.0020105500000000, -0.0009256200000000, -0.0002910700000000 ] - [ -0.0001734400000000, -0.0001243400000000, 0.0002059200000000 ] - [ -0.0003424000000000, -0.0000170300000000, 0.0001667400000000 ] - [ -0.0001734400000000, 0.0001243400000000, 0.0002059200000000 ] - [ -0.0003424000000000, 0.0000170300000000, 0.0001667400000000 ] - [ -0.0001103700000000, 0.0011390200000000, -0.0001432200000000 ] - [ -0.0001760000000000, 0.0002564400000000, -0.0000160100000000 ] - [ -0.0001103700000000, -0.0011390200000000, -0.0001432200000000 ] - [ -0.0001760000000000, -0.0002564400000000, -0.0000160100000000 ] - [ -0.0000424900000000, -0.0000171900000000, -0.0003312400000000 ] - [ 0.0001961300000000, 0.0001047100000000, -0.0001233300000000 ] - [ -0.0000424900000000, 0.0000171900000000, -0.0003312400000000 ] - [ 0.0001961300000000, -0.0001047100000000, -0.0001233300000000 ] - [ 0.0072041500000000, 0.0000000000000000, -0.0042750800000000 ] - [ 0.0015925400000000, 0.0000000000000000, 0.0008341200000000 ] - [ 0.0005702300000000, 0.0000000000000000, -0.0000878000000000 ] - [ 0.0007100400000000, 0.0000000000000000, 0.0003494200000000 ] - [ -0.0019673500000000, 0.0000000000000000, 0.0005345700000000 ] - [ -0.0000760200000000, 0.0000000000000000, 0.0002908900000000 ] - [ -0.0010720000000000, 0.0000000000000000, -0.0002787800000000 ] - [ -0.0001025100000000, 0.0000000000000000, 0.0002719400000000 ] - [ 0.0004110300000000, 0.0000000000000000, -0.0011865000000000 ] - [ 0.0006558900000000, 0.0000000000000000, 0.0013247400000000 ] - [ 0.0002559900000000, 0.0000000000000000, -0.0002706500000000 ] - [ 0.0003028900000000, 0.0000000000000000, 0.0014116900000000 ] - [ -0.0024882200000000, 0.0000000000000000, -0.0010507600000000 ] - [ 0.0006131600000000, 0.0000000000000000, 0.0004481900000000 ] - [ -0.0037781600000000, 0.0000000000000000, -0.0020313300000000 ] - [ 0.0004423900000000, 0.0000000000000000, 0.0003841300000000 ] - [ -0.4679772300000000, 0.0000000000000000, -0.1504738400000000 ] - [ 0.0006459300000000, 0.0000000000000000, -0.0000223600000000 ] - [ -0.0026595500000000, 0.0000000000000000, 0.0010557100000000 ] - [ 0.0005485700000000, 0.0000000000000000, -0.0000411000000000 ] - [ -0.0000391000000000, 0.0000000000000000, -0.0009726200000000 ] - [ 0.0000463000000000, 0.0000000000000000, 0.0008227300000000 ] - [ 0.0001066800000000, 0.0000000000000000, -0.0007664900000000 ] - [ 0.0001598800000000, 0.0000000000000000, 0.0009615900000000 ] - [ -0.0018716600000000, -0.0043605800000000, -0.0047337100000000 ] - [ 0.0012166100000000, 0.0000005100000000, -0.0002644300000000 ] - [ -0.0018716600000000, 0.0043605800000000, -0.0047337100000000 ] - [ 0.0012166100000000, -0.0000005100000000, -0.0002644300000000 ] - [ 0.0009711500000000, -0.0000654800000000, -0.0012705000000000 ] - [ 0.0009935000000000, 0.0000394900000000, 0.0001551300000000 ] - [ 0.0009711500000000, 0.0000654800000000, -0.0012705000000000 ] - [ 0.0009935000000000, -0.0000394900000000, 0.0001551300000000 ] - [ 0.0013302300000000, 0.0003326900000000, -0.0003248000000000 ] - [ 0.0008560000000000, -0.0053540800000000, 0.0059018800000000 ] - [ 0.0013302300000000, -0.0003326900000000, -0.0003248000000000 ] - [ 0.0008560000000000, 0.0053540800000000, 0.0059018800000000 ] - [ 0.0003102900000000, 0.0016252800000000, 0.0005204800000000 ] - [ 0.0004965400000000, -0.0000748800000000, -0.0005112600000000 ] - [ 0.0003102900000000, -0.0016252800000000, 0.0005204800000000 ] - [ 0.0004965400000000, 0.0000748800000000, -0.0005112600000000 ] - [ 0.0043438200000000, 0.0046152600000000, 0.0030734300000000 ] - [ 0.0008358600000000, -0.0002485700000000, -0.0003362500000000 ] - [ 0.0043438200000000, -0.0046152600000000, 0.0030734300000000 ] - [ 0.0008358600000000, 0.0002485700000000, -0.0003362500000000 ] - [ 0.0002759000000000, 0.0001949500000000, -0.0005243700000000 ] - [ -0.0004272200000000, -0.0000335300000000, 0.0006950300000000 ] - [ 0.0002759000000000, -0.0001949500000000, -0.0005243700000000 ] - [ -0.0004272200000000, 0.0000335300000000, 0.0006950300000000 ]- atom: 81 displacement: [ -0.0099996819431000, 0.0000000000000000, 0.0000797561084800 ] forces: - [ -0.0150222100000000, 0.0000000000000000, -0.0096535100000000 ] - [ 0.0019051600000000, 0.0000000000000000, -0.0004356200000000 ] - [ -0.0047960400000000, 0.0000000000000000, 0.0012525700000000 ] - [ 0.0013211500000000, 0.0000000000000000, -0.0004881100000000 ] - [ 0.0018440600000000, 0.0000000000000000, -0.0022740900000000 ] - [ 0.0001505700000000, 0.0000000000000000, 0.0035465500000000 ] - [ 0.0013356200000000, 0.0000000000000000, -0.0012477500000000 ] - [ -0.0004422200000000, 0.0000000000000000, 0.0029134300000000 ] - [ -0.0133481700000000, -0.0050756100000000, 0.0044861300000000 ] - [ 0.0021208900000000, -0.0003161300000000, 0.0004012400000000 ] - [ -0.0133481700000000, 0.0050756100000000, 0.0044861300000000 ] - [ 0.0021208900000000, 0.0003161300000000, 0.0004012400000000 ] - [ 0.0002457300000000, -0.0001220300000000, -0.0023863300000000 ] - [ 0.0008515500000000, 0.0001110900000000, 0.0013320100000000 ] - [ 0.0002457300000000, 0.0001220300000000, -0.0023863300000000 ] - [ 0.0008515500000000, -0.0001110900000000, 0.0013320100000000 ] - [ 0.0017528200000000, 0.0000000000000000, 0.0003056600000000 ] - [ 0.0009110300000000, 0.0000000000000000, -0.0005434000000000 ] - [ 0.0000632900000000, 0.0000000000000000, -0.0004607300000000 ] - [ 0.0001935000000000, 0.0000000000000000, -0.0003074400000000 ] - [ 0.0001382100000000, 0.0000000000000000, -0.0000595800000000 ] - [ -0.0000963100000000, 0.0000000000000000, -0.0001451100000000 ] - [ 0.0000489500000000, 0.0000000000000000, -0.0001033900000000 ] - [ -0.0001094800000000, 0.0000000000000000, -0.0001845700000000 ] - [ 0.0013933200000000, 0.0000000000000000, -0.0018059000000000 ] - [ 0.0007579100000000, 0.0000000000000000, -0.0000107000000000 ] - [ 0.0005164300000000, 0.0000000000000000, -0.0001134600000000 ] - [ 0.0008218600000000, 0.0000000000000000, -0.0000127600000000 ] - [ 0.0003825400000000, 0.0000000000000000, -0.0005212700000000 ] - [ 0.0004556300000000, 0.0000000000000000, -0.0000589400000000 ] - [ 0.0004241700000000, 0.0000000000000000, -0.0004889700000000 ] - [ 0.0004380400000000, 0.0000000000000000, -0.0000949500000000 ] - [ -0.3960871900000000, 0.0000000000000000, -0.1322642000000000 ] - [ 0.0002467600000000, 0.0000000000000000, 0.0003091100000000 ] - [ -0.0001737700000000, 0.0000000000000000, 0.0001189700000000 ] - [ 0.0001390300000000, 0.0000000000000000, 0.0002872100000000 ] - [ 0.0000168700000000, 0.0000000000000000, 0.0000825300000000 ] - [ 0.0000282700000000, 0.0000000000000000, 0.0004648700000000 ] - [ -0.0000199500000000, 0.0000000000000000, 0.0000953000000000 ] - [ 0.0000255500000000, 0.0000000000000000, 0.0004165100000000 ] - [ 0.0000888200000000, -0.0040890800000000, -0.0005802200000000 ] - [ 0.0002696600000000, 0.0000129800000000, 0.0000781700000000 ] - [ 0.0000888200000000, 0.0040890800000000, -0.0005802200000000 ] - [ 0.0002696600000000, -0.0000129800000000, 0.0000781700000000 ] - [ -0.0000067300000000, -0.0000358400000000, 0.0000293000000000 ] - [ -0.0000282200000000, 0.0000224700000000, 0.0002429100000000 ] - [ -0.0000067300000000, 0.0000358400000000, 0.0000293000000000 ] - [ -0.0000282200000000, -0.0000224700000000, 0.0002429100000000 ] - [ 0.0000097800000000, 0.0002674200000000, 0.0001501500000000 ] - [ 0.0012879500000000, -0.0009071300000000, 0.0005854800000000 ] - [ 0.0000097800000000, -0.0002674200000000, 0.0001501500000000 ] - [ 0.0012879500000000, 0.0009071300000000, 0.0005854800000000 ] - [ -0.0005344200000000, 0.0001260800000000, 0.0001040200000000 ] - [ -0.0003689800000000, 0.0000163100000000, 0.0001435600000000 ] - [ -0.0005344200000000, -0.0001260800000000, 0.0001040200000000 ] - [ -0.0003689800000000, -0.0000163100000000, 0.0001435600000000 ] - [ 0.0001407400000000, -0.0011495300000000, -0.0003623600000000 ] - [ 0.0002091200000000, -0.0002488300000000, -0.0004808600000000 ] - [ 0.0001407400000000, 0.0011495300000000, -0.0003623600000000 ] - [ 0.0002091200000000, 0.0002488300000000, -0.0004808600000000 ] - [ 0.0000821200000000, 0.0000174800000000, -0.0001698000000000 ] - [ -0.0001565600000000, -0.0001070000000000, -0.0003749600000000 ] - [ 0.0000821200000000, -0.0000174800000000, -0.0001698000000000 ] - [ -0.0001565600000000, 0.0001070000000000, -0.0003749600000000 ] - [ -0.0081519400000000, 0.0000000000000000, 0.0048487800000000 ] - [ -0.0023994300000000, 0.0000000000000000, -0.0003142700000000 ] - [ -0.0013746700000000, 0.0000000000000000, 0.0006043600000000 ] - [ -0.0015498900000000, 0.0000000000000000, 0.0001680700000000 ] - [ 0.0011389100000000, 0.0000000000000000, -0.0000354900000000 ] - [ -0.0007505000000000, 0.0000000000000000, 0.0002151900000000 ] - [ 0.0002375200000000, 0.0000000000000000, 0.0007827400000000 ] - [ -0.0007245800000000, 0.0000000000000000, 0.0002351000000000 ] - [ -0.0008459500000000, 0.0000000000000000, 0.0015679300000000 ] - [ -0.0010958900000000, 0.0000000000000000, -0.0009107900000000 ] - [ -0.0007012300000000, 0.0000000000000000, 0.0006818500000000 ] - [ -0.0007513100000000, 0.0000000000000000, -0.0009998400000000 ] - [ 0.0020516100000000, 0.0000000000000000, 0.0014284300000000 ] - [ -0.0010558400000000, 0.0000000000000000, -0.0000315600000000 ] - [ 0.0033422800000000, 0.0000000000000000, 0.0024560700000000 ] - [ -0.0008828400000000, 0.0000000000000000, 0.0000283200000000 ] - [ 0.4404779100000000, 0.0000000000000000, 0.1377131500000000 ] - [ -0.0008268500000000, 0.0000000000000000, 0.0000522700000000 ] - [ 0.0024656600000000, 0.0000000000000000, -0.0010133600000000 ] - [ -0.0007268500000000, 0.0000000000000000, 0.0000721500000000 ] - [ -0.0001409100000000, 0.0000000000000000, 0.0009917200000000 ] - [ -0.0002316600000000, 0.0000000000000000, -0.0007922400000000 ] - [ -0.0002889000000000, 0.0000000000000000, 0.0007881000000000 ] - [ -0.0003419900000000, 0.0000000000000000, -0.0009318300000000 ] - [ 0.0026426600000000, 0.0043277600000000, 0.0041996000000000 ] - [ -0.0003792400000000, -0.0000011800000000, -0.0002498300000000 ] - [ 0.0026426600000000, -0.0043277600000000, 0.0041996000000000 ] - [ -0.0003792400000000, 0.0000011800000000, -0.0002498300000000 ] - [ -0.0001316100000000, 0.0000650300000000, 0.0007402700000000 ] - [ -0.0001673900000000, -0.0000421700000000, -0.0006668000000000 ] - [ -0.0001316100000000, -0.0000650300000000, 0.0007402700000000 ] - [ -0.0001673900000000, 0.0000421700000000, -0.0006668000000000 ] - [ -0.0008805300000000, -0.0003363000000000, -0.0000882200000000 ] - [ -0.0004162000000000, 0.0053505500000000, -0.0062982900000000 ] - [ -0.0008805300000000, 0.0003363000000000, -0.0000882200000000 ] - [ -0.0004162000000000, -0.0053505500000000, -0.0062982900000000 ] - [ 0.0001306100000000, -0.0016126500000000, -0.0009285700000000 ] - [ -0.0000474500000000, 0.0000737400000000, 0.0000935800000000 ] - [ 0.0001306100000000, 0.0016126500000000, -0.0009285700000000 ] - [ -0.0000474500000000, -0.0000737400000000, 0.0000935800000000 ] - [ -0.0042102800000000, -0.0046814600000000, -0.0031330700000000 ] - [ -0.0006389700000000, 0.0002413300000000, 0.0003078100000000 ] - [ -0.0042102800000000, 0.0046814600000000, -0.0031330700000000 ] - [ -0.0006389700000000, -0.0002413300000000, 0.0003078100000000 ] - [ -0.0000930400000000, -0.0001961700000000, 0.0004919400000000 ] - [ 0.0006100600000000, 0.0000338900000000, -0.0007284400000000 ] - [ -0.0000930400000000, 0.0001961700000000, 0.0004919400000000 ] - [ 0.0006100600000000, -0.0000338900000000, -0.0007284400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000268400000000, 0.0094013200000000, -0.0001233600000000 ] - [ 0.0000744200000000, 0.0003475000000000, -0.0000831600000000 ] - [ 0.0000800500000000, -0.0057914800000000, -0.0000777800000000 ] - [ 0.0000715300000000, -0.0003431700000000, -0.0000839200000000 ] - [ 0.0000787900000000, 0.0011754400000000, -0.0000867100000000 ] - [ 0.0000785300000000, 0.0038199900000000, -0.0000827700000000 ] - [ 0.0000801200000000, -0.0012262800000000, -0.0000861400000000 ] - [ 0.0000703200000000, -0.0038263000000000, -0.0000870400000000 ] - [ -0.0015135000000000, 0.0093751700000000, -0.0032612800000000 ] - [ 0.0002488400000000, 0.0000015600000000, 0.0001408500000000 ] - [ 0.0010217700000000, 0.0100106500000000, 0.0039705600000000 ] - [ -0.0003921600000000, 0.0000039100000000, 0.0000303600000000 ] - [ 0.0012835000000000, 0.0001622600000000, -0.0015676300000000 ] - [ -0.0001341600000000, -0.0000070200000000, -0.0000213200000000 ] - [ -0.0014245500000000, 0.0001680200000000, 0.0017253500000000 ] - [ -0.0000189400000000, -0.0000063100000000, 0.0001834900000000 ] - [ -0.0000065200000000, 0.0004960200000000, -0.0001421800000000 ] - [ -0.0000083800000000, 0.0004675100000000, -0.0001389700000000 ] - [ -0.0000100300000000, -0.0002493800000000, -0.0001403500000000 ] - [ -0.0000098300000000, -0.0003420900000000, -0.0001425100000000 ] - [ -0.0000082400000000, -0.0000948300000000, -0.0001377700000000 ] - [ -0.0000088200000000, 0.0000309200000000, -0.0001408900000000 ] - [ -0.0000080500000000, 0.0001980300000000, -0.0001386500000000 ] - [ -0.0000094700000000, -0.0000338000000000, -0.0001422200000000 ] - [ 0.0003654700000000, 0.0012896300000000, -0.0001622000000000 ] - [ 0.0003585000000000, 0.0001574100000000, -0.0001563200000000 ] - [ 0.0003552900000000, -0.0009875700000000, -0.0001532400000000 ] - [ 0.0003570200000000, -0.0001895200000000, -0.0001572400000000 ] - [ 0.0003502600000000, 0.0002432100000000, -0.0001620000000000 ] - [ 0.0003555400000000, 0.0000486700000000, -0.0001554000000000 ] - [ 0.0003525800000000, -0.0005073700000000, -0.0001565400000000 ] - [ 0.0003553800000000, -0.0000513500000000, -0.0001554300000000 ] - [ -0.0022018300000000, 0.0046795400000000, -0.0004513900000000 ] - [ -0.0000199600000000, 0.0000149900000000, 0.0002504000000000 ] - [ -0.0000231100000000, -0.0019061600000000, 0.0002472300000000 ] - [ -0.0000215200000000, -0.0000148900000000, 0.0002498900000000 ] - [ -0.0000225400000000, 0.0001062100000000, 0.0002485800000000 ] - [ -0.0000206700000000, 0.0000447400000000, 0.0002489700000000 ] - [ -0.0000225500000000, -0.0000972300000000, 0.0002482700000000 ] - [ -0.0000221600000000, -0.0000268300000000, 0.0002483100000000 ] - [ 0.0031199800000000, -0.0044533800000000, -0.0014234200000000 ] - [ -0.0000519700000000, 0.0000007300000000, 0.0001698500000000 ] - [ -0.0031110400000000, -0.0044370100000000, 0.0017464200000000 ] - [ 0.0000699000000000, 0.0000005200000000, 0.0001155200000000 ] - [ 0.0006222500000000, -0.0001287600000000, 0.0001284200000000 ] - [ -0.0001242300000000, -0.0000024800000000, 0.0001215800000000 ] - [ -0.0006093200000000, -0.0001289900000000, 0.0001585300000000 ] - [ 0.0001442300000000, -0.0000026600000000, 0.0001648600000000 ] - [ -0.0004136500000000, -0.0000232400000000, 0.0002034900000000 ] - [ 0.0014779300000000, -0.0007843300000000, 0.0005303700000000 ] - [ -0.0002952600000000, -0.0000232700000000, 0.0001083500000000 ] - [ -0.0021951200000000, -0.0007829500000000, -0.0002256400000000 ] - [ -0.0004226700000000, -0.0000109200000000, 0.0000568600000000 ] - [ -0.0003412500000000, -0.0000006600000000, 0.0001648200000000 ] - [ -0.0002868100000000, -0.0000116400000000, 0.0002522100000000 ] - [ -0.0003719400000000, -0.0000005500000000, 0.0001458300000000 ] - [ 0.0001676900000000, 0.0008250000000000, -0.0002984500000000 ] - [ 0.0002736100000000, -0.0000463900000000, -0.0004625500000000 ] - [ -0.0001295400000000, 0.0008127100000000, -0.0002008800000000 ] - [ -0.0002362300000000, -0.0000446200000000, -0.0000369800000000 ] - [ 0.0000508800000000, -0.0000047800000000, -0.0002700400000000 ] - [ -0.0000383500000000, -0.0000190300000000, -0.0001177900000000 ] - [ -0.0000089800000000, -0.0000048400000000, -0.0002297300000000 ] - [ 0.0000781400000000, -0.0000163900000000, -0.0003822500000000 ] - [ -0.0004305100000000, -0.0037665100000000, 0.0002641500000000 ] - [ -0.0004172400000000, -0.0011363400000000, 0.0002503500000000 ] - [ -0.0004226300000000, 0.0048900900000000, 0.0002475600000000 ] - [ -0.0004151500000000, 0.0011145500000000, 0.0002558300000000 ] - [ -0.0004163400000000, -0.0005468500000000, 0.0002522000000000 ] - [ -0.0004145300000000, -0.0000661700000000, 0.0002545000000000 ] - [ -0.0004169000000000, 0.0007334300000000, 0.0002516400000000 ] - [ -0.0004143900000000, 0.0000725700000000, 0.0002550000000000 ] - [ -0.0002289300000000, -0.0011363400000000, 0.0002129700000000 ] - [ -0.0002212000000000, -0.0005461300000000, 0.0002090800000000 ] - [ -0.0002234200000000, 0.0011144400000000, 0.0002075100000000 ] - [ -0.0002240700000000, 0.0007325100000000, 0.0002116900000000 ] - [ -0.0002079600000000, -0.0037664700000000, 0.0001847500000000 ] - [ -0.0002240500000000, -0.0000665500000000, 0.0002072500000000 ] - [ -0.0002138900000000, 0.0048913300000000, 0.0002076900000000 ] - [ -0.0002232000000000, 0.0000730000000000, 0.0002064600000000 ] - [ 0.0024429000000000, -0.0497065300000000, 0.0001975500000000 ] - [ -0.0000914600000000, -0.0000635100000000, 0.0000135300000000 ] - [ -0.0000938100000000, 0.0083309600000000, 0.0000066500000000 ] - [ -0.0000895800000000, 0.0000642800000000, 0.0000145900000000 ] - [ -0.0000896000000000, -0.0008499200000000, 0.0000192100000000 ] - [ -0.0000908700000000, -0.0000637100000000, 0.0000170700000000 ] - [ -0.0000903200000000, 0.0007396400000000, 0.0000188000000000 ] - [ -0.0000881600000000, 0.0000152500000000, 0.0000182400000000 ] - [ -0.0017454100000000, 0.0053085300000000, 0.0071996800000000 ] - [ 0.0004870100000000, -0.0000003400000000, -0.0002118400000000 ] - [ 0.0025882100000000, 0.0052995700000000, -0.0077807100000000 ] - [ 0.0003463900000000, -0.0000001500000000, -0.0003000100000000 ] - [ 0.0020557500000000, -0.0003709200000000, -0.0030853800000000 ] - [ 0.0003350800000000, 0.0000246800000000, -0.0005983400000000 ] - [ -0.0012424700000000, -0.0003785900000000, 0.0026057700000000 ] - [ 0.0004958600000000, 0.0000241800000000, 0.0000857800000000 ] - [ 0.0001796400000000, 0.0000242600000000, -0.0001800600000000 ] - [ -0.0051586000000000, 0.0052976900000000, -0.0082312800000000 ] - [ 0.0002602400000000, 0.0000246400000000, -0.0002365000000000 ] - [ 0.0056481800000000, 0.0053005000000000, 0.0078783700000000 ] - [ 0.0003583300000000, -0.0003699200000000, -0.0002019600000000 ] - [ 0.0001077000000000, 0.0000005500000000, -0.0002741600000000 ] - [ 0.0000881900000000, -0.0003795500000000, -0.0002035200000000 ] - [ 0.0003409300000000, -0.0000011200000000, -0.0001380800000000 ] - [ 0.0047709700000000, 0.0008437300000000, 0.0032607700000000 ] - [ -0.0001496500000000, 0.0000222200000000, 0.0001463100000000 ] - [ -0.0045818600000000, 0.0008455600000000, -0.0033086600000000 ] - [ 0.0003362200000000, 0.0000205000000000, -0.0001759900000000 ] - [ 0.0002862000000000, 0.0000104800000000, 0.0000860800000000 ] - [ 0.0000565100000000, 0.0000678800000000, -0.0002697700000000 ] - [ -0.0001094600000000, 0.0000109500000000, -0.0001111600000000 ] - [ 0.0001253600000000, 0.0000644800000000, 0.0002431200000000 ]- atom: 81 displacement: [ -0.0049298757723391, 0.0000000000000000, 0.0087003634906424 ] forces: - [ -0.0076615200000000, 0.0000000000000000, 0.0092156400000000 ] - [ 0.0021072400000000, 0.0000000000000000, 0.0000759800000000 ] - [ -0.0048914300000000, 0.0000000000000000, 0.0023096700000000 ] - [ 0.0014648400000000, 0.0000000000000000, 0.0000607800000000 ] - [ 0.0029841200000000, 0.0000000000000000, -0.0028760700000000 ] - [ -0.0044649800000000, 0.0000000000000000, -0.0016583400000000 ] - [ 0.0027806600000000, 0.0000000000000000, -0.0026226600000000 ] - [ -0.0026283800000000, 0.0000000000000000, -0.0011928600000000 ] - [ -0.0055271900000000, -0.0045264100000000, 0.0149259700000000 ] - [ 0.0005546500000000, -0.0002712200000000, 0.0010135200000000 ] - [ -0.0055271900000000, 0.0045264100000000, 0.0149259700000000 ] - [ 0.0005546500000000, 0.0002712200000000, 0.0010135200000000 ] - [ 0.0027998000000000, -0.0004207000000000, -0.0046191700000000 ] - [ -0.0016824000000000, -0.0001957900000000, -0.0014082300000000 ] - [ 0.0027998000000000, 0.0004207000000000, -0.0046191700000000 ] - [ -0.0016824000000000, 0.0001957900000000, -0.0014082300000000 ] - [ 0.0002445900000000, 0.0000000000000000, 0.0007238400000000 ] - [ 0.0006838100000000, 0.0000000000000000, 0.0000514400000000 ] - [ -0.0005089500000000, 0.0000000000000000, 0.0005489200000000 ] - [ -0.0000452800000000, 0.0000000000000000, 0.0001634100000000 ] - [ 0.0000652400000000, 0.0000000000000000, -0.0003483500000000 ] - [ -0.0000577100000000, 0.0000000000000000, -0.0006089000000000 ] - [ 0.0001636400000000, 0.0000000000000000, -0.0003599800000000 ] - [ 0.0000199800000000, 0.0000000000000000, -0.0004955500000000 ] - [ 0.0023760000000000, 0.0000000000000000, -0.0017614000000000 ] - [ 0.0006750800000000, 0.0000000000000000, 0.0002682600000000 ] - [ 0.0010935100000000, 0.0000000000000000, 0.0003001500000000 ] - [ 0.0005332200000000, 0.0000000000000000, 0.0000371700000000 ] - [ 0.0015956200000000, 0.0000000000000000, 0.0011018300000000 ] - [ 0.0001848200000000, 0.0000000000000000, -0.0002882300000000 ] - [ 0.0004695300000000, 0.0000000000000000, -0.0007612300000000 ] - [ 0.0001825700000000, 0.0000000000000000, -0.0003105400000000 ] - [ -0.0850101600000000, 0.0000000000000000, -0.0166383300000000 ] - [ 0.0002276600000000, 0.0000000000000000, 0.0004572200000000 ] - [ 0.0000541800000000, 0.0000000000000000, 0.0010922100000000 ] - [ 0.0002060500000000, 0.0000000000000000, 0.0004290200000000 ] - [ 0.0000673000000000, 0.0000000000000000, -0.0002314600000000 ] - [ -0.0001906200000000, 0.0000000000000000, -0.0000797000000000 ] - [ 0.0000046600000000, 0.0000000000000000, -0.0001059700000000 ] - [ -0.0002023900000000, 0.0000000000000000, -0.0000682400000000 ] - [ 0.0011694600000000, -0.0054605100000000, 0.0015724100000000 ] - [ 0.0000354000000000, -0.0000186300000000, 0.0003065700000000 ] - [ 0.0011694600000000, 0.0054605100000000, 0.0015724100000000 ] - [ 0.0000354000000000, 0.0000186300000000, 0.0003065700000000 ] - [ 0.0001731800000000, 0.0001256000000000, -0.0002990900000000 ] - [ -0.0000382000000000, 0.0000102800000000, -0.0000623600000000 ] - [ 0.0001731800000000, -0.0001256000000000, -0.0002990900000000 ] - [ -0.0000382000000000, -0.0000102800000000, -0.0000623600000000 ] - [ 0.0001220800000000, 0.0000475400000000, 0.0004598100000000 ] - [ 0.0002434300000000, -0.0004302000000000, 0.0009861300000000 ] - [ 0.0001220800000000, -0.0000475400000000, 0.0004598100000000 ] - [ 0.0002434300000000, 0.0004302000000000, 0.0009861300000000 ] - [ -0.0004988700000000, 0.0000083300000000, -0.0002594800000000 ] - [ -0.0004118500000000, 0.0000408500000000, -0.0000636000000000 ] - [ -0.0004988700000000, -0.0000083300000000, -0.0002594800000000 ] - [ -0.0004118500000000, -0.0000408500000000, -0.0000636000000000 ] - [ 0.0002128000000000, -0.0001526000000000, -0.0003459000000000 ] - [ 0.0004463900000000, -0.0002813200000000, -0.0000691200000000 ] - [ 0.0002128000000000, 0.0001526000000000, -0.0003459000000000 ] - [ 0.0004463900000000, 0.0002813200000000, -0.0000691200000000 ] - [ -0.0000498400000000, -0.0000074200000000, -0.0004492400000000 ] - [ -0.0001683600000000, 0.0002383900000000, -0.0008599300000000 ] - [ -0.0000498400000000, 0.0000074200000000, -0.0004492400000000 ] - [ -0.0001683600000000, -0.0002383900000000, -0.0008599300000000 ] - [ -0.0071413700000000, 0.0000000000000000, 0.0016297200000000 ] - [ -0.0005521600000000, 0.0000000000000000, -0.0006743200000000 ] - [ -0.0048336300000000, 0.0000000000000000, -0.0014961300000000 ] - [ 0.0002449600000000, 0.0000000000000000, -0.0003280100000000 ] - [ -0.0009594400000000, 0.0000000000000000, 0.0021964500000000 ] - [ -0.0003938800000000, 0.0000000000000000, 0.0009718000000000 ] - [ -0.0005572400000000, 0.0000000000000000, 0.0018460800000000 ] - [ -0.0004603000000000, 0.0000000000000000, 0.0008481700000000 ] - [ -0.0020735300000000, 0.0000000000000000, 0.0014385000000000 ] - [ 0.0018759200000000, 0.0000000000000000, -0.0003832700000000 ] - [ -0.0020170900000000, 0.0000000000000000, 0.0004867800000000 ] - [ 0.0005745300000000, 0.0000000000000000, -0.0000866600000000 ] - [ -0.0011560000000000, 0.0000000000000000, 0.0086138700000000 ] - [ -0.0005739700000000, 0.0000000000000000, 0.0003965900000000 ] - [ 0.0032284100000000, 0.0000000000000000, 0.0032850300000000 ] - [ -0.0004814200000000, 0.0000000000000000, 0.0004165100000000 ] - [ 0.1004249300000000, 0.0000000000000000, -0.0398623700000000 ] - [ -0.0004921800000000, 0.0000000000000000, -0.0006122600000000 ] - [ 0.0020385100000000, 0.0000000000000000, -0.0049104000000000 ] - [ -0.0004590500000000, 0.0000000000000000, -0.0005709700000000 ] - [ -0.0009516600000000, 0.0000000000000000, 0.0021916000000000 ] - [ 0.0005499300000000, 0.0000000000000000, 0.0010821800000000 ] - [ -0.0008488700000000, 0.0000000000000000, 0.0018891800000000 ] - [ 0.0006182400000000, 0.0000000000000000, 0.0010902900000000 ] - [ -0.0006764800000000, 0.0096268900000000, 0.0068221300000000 ] - [ 0.0003078900000000, 0.0001165800000000, -0.0003350000000000 ] - [ -0.0006764800000000, -0.0096268900000000, 0.0068221300000000 ] - [ 0.0003078900000000, -0.0001165800000000, -0.0003350000000000 ] - [ -0.0016423900000000, -0.0000693800000000, 0.0017257700000000 ] - [ 0.0010542200000000, -0.0000043000000000, -0.0001014200000000 ] - [ -0.0016423900000000, 0.0000693800000000, 0.0017257700000000 ] - [ 0.0010542200000000, 0.0000043000000000, -0.0001014200000000 ] - [ -0.0009956000000000, -0.0000759200000000, -0.0002343100000000 ] - [ 0.0035727600000000, -0.0022122800000000, -0.0008804300000000 ] - [ -0.0009956000000000, 0.0000759200000000, -0.0002343100000000 ] - [ 0.0035727600000000, 0.0022122800000000, -0.0008804300000000 ] - [ 0.0017501300000000, 0.0016779700000000, 0.0013013800000000 ] - [ -0.0004601900000000, 0.0000695200000000, 0.0003211000000000 ] - [ 0.0017501300000000, -0.0016779700000000, 0.0013013800000000 ] - [ -0.0004601900000000, -0.0000695200000000, 0.0003211000000000 ] - [ 0.0006470300000000, 0.0005413000000000, -0.0047323000000000 ] - [ -0.0005533600000000, 0.0002585500000000, -0.0006600100000000 ] - [ 0.0006470300000000, -0.0005413000000000, -0.0047323000000000 ] - [ -0.0005533600000000, -0.0002585500000000, -0.0006600100000000 ] - [ -0.0004287200000000, -0.0000113900000000, 0.0016474100000000 ] - [ 0.0009809500000000, -0.0002074400000000, 0.0013543400000000 ] - [ -0.0004287200000000, 0.0000113900000000, 0.0016474100000000 ] - [ 0.0009809500000000, 0.0002074400000000, 0.0013543400000000 ]- atom: 81 displacement: [ 0.0049298757723391, 0.0000000000000000, -0.0087003634906424 ] forces: - [ 0.0075588800000000, 0.0000000000000000, -0.0097208300000000 ] - [ -0.0019739100000000, 0.0000000000000000, -0.0002471700000000 ] - [ 0.0050510000000000, 0.0000000000000000, -0.0024896000000000 ] - [ -0.0013258000000000, 0.0000000000000000, -0.0002317100000000 ] - [ -0.0028377800000000, 0.0000000000000000, 0.0027139900000000 ] - [ 0.0046100400000000, 0.0000000000000000, 0.0015122300000000 ] - [ -0.0026319000000000, 0.0000000000000000, 0.0024528600000000 ] - [ 0.0027769000000000, 0.0000000000000000, 0.0010483100000000 ] - [ 0.0050822200000000, 0.0039028200000000, -0.0143518400000000 ] - [ -0.0006930100000000, 0.0002715100000000, -0.0008509000000000 ] - [ 0.0050822200000000, -0.0039028200000000, -0.0143518400000000 ] - [ -0.0006930100000000, -0.0002715100000000, -0.0008509000000000 ] - [ -0.0029445600000000, 0.0004243300000000, 0.0048041800000000 ] - [ 0.0015308800000000, 0.0001966100000000, 0.0015814200000000 ] - [ -0.0029445600000000, -0.0004243300000000, 0.0048041800000000 ] - [ 0.0015308800000000, -0.0001966100000000, 0.0015814200000000 ] - [ -0.0002653800000000, 0.0000000000000000, -0.0010150200000000 ] - [ -0.0007071500000000, 0.0000000000000000, -0.0003398600000000 ] - [ 0.0004872700000000, 0.0000000000000000, -0.0008342300000000 ] - [ 0.0000286800000000, 0.0000000000000000, -0.0004523200000000 ] - [ -0.0000811500000000, 0.0000000000000000, 0.0000649500000000 ] - [ 0.0000372800000000, 0.0000000000000000, 0.0003236600000000 ] - [ -0.0001810300000000, 0.0000000000000000, 0.0000767700000000 ] - [ -0.0000393000000000, 0.0000000000000000, 0.0002110400000000 ] - [ -0.0016929900000000, 0.0000000000000000, 0.0014830300000000 ] - [ 0.0000353800000000, 0.0000000000000000, -0.0005820200000000 ] - [ -0.0003867400000000, 0.0000000000000000, -0.0006117500000000 ] - [ 0.0001791500000000, 0.0000000000000000, -0.0003488900000000 ] - [ -0.0008743700000000, 0.0000000000000000, -0.0013823200000000 ] - [ 0.0005275500000000, 0.0000000000000000, -0.0000217000000000 ] - [ 0.0002401300000000, 0.0000000000000000, 0.0004484700000000 ] - [ 0.0005291000000000, 0.0000000000000000, 0.0000012900000000 ] - [ 0.0812757600000000, 0.0000000000000000, 0.0176980900000000 ] - [ -0.0002661800000000, 0.0000000000000000, 0.0000427800000000 ] - [ -0.0000914900000000, 0.0000000000000000, -0.0005967500000000 ] - [ -0.0002447600000000, 0.0000000000000000, 0.0000705300000000 ] - [ -0.0001065800000000, 0.0000000000000000, 0.0007308800000000 ] - [ 0.0001530900000000, 0.0000000000000000, 0.0005785200000000 ] - [ -0.0000439700000000, 0.0000000000000000, 0.0006059900000000 ] - [ 0.0001639000000000, 0.0000000000000000, 0.0005667000000000 ] - [ -0.0011213800000000, 0.0054703000000000, -0.0013252900000000 ] - [ -0.0000164100000000, 0.0000186200000000, -0.0000220000000000 ] - [ -0.0011213800000000, -0.0054703000000000, -0.0013252900000000 ] - [ -0.0000164100000000, -0.0000186200000000, -0.0000220000000000 ] - [ -0.0001512700000000, -0.0001246500000000, 0.0005840800000000 ] - [ 0.0000568400000000, -0.0000101800000000, 0.0003470200000000 ] - [ -0.0001512700000000, 0.0001246500000000, 0.0005840800000000 ] - [ 0.0000568400000000, 0.0000101800000000, 0.0003470200000000 ] - [ -0.0008325700000000, -0.0000498100000000, -0.0001504900000000 ] - [ -0.0009401200000000, 0.0004269400000000, -0.0006803100000000 ] - [ -0.0008325700000000, 0.0000498100000000, -0.0001504900000000 ] - [ -0.0009401200000000, -0.0004269400000000, -0.0006803100000000 ] - [ -0.0002087600000000, -0.0000091000000000, 0.0005684800000000 ] - [ -0.0002996100000000, -0.0000408500000000, 0.0003733300000000 ] - [ -0.0002087600000000, 0.0000091000000000, 0.0005684800000000 ] - [ -0.0002996100000000, 0.0000408500000000, 0.0003733300000000 ] - [ -0.0001760200000000, 0.0001505400000000, -0.0001581400000000 ] - [ -0.0004114900000000, 0.0002845700000000, -0.0004332000000000 ] - [ -0.0001760200000000, -0.0001505400000000, -0.0001581400000000 ] - [ -0.0004114900000000, -0.0002845700000000, -0.0004332000000000 ] - [ 0.0000894700000000, 0.0000074500000000, -0.0000512200000000 ] - [ 0.0002051300000000, -0.0002356800000000, 0.0003598800000000 ] - [ 0.0000894700000000, -0.0000074500000000, -0.0000512200000000 ] - [ 0.0002051300000000, 0.0002356800000000, 0.0003598800000000 ] - [ 0.0062804500000000, 0.0000000000000000, -0.0011136200000000 ] - [ -0.0002851000000000, 0.0000000000000000, 0.0011825400000000 ] - [ 0.0039738500000000, 0.0000000000000000, 0.0019990200000000 ] - [ -0.0010862300000000, 0.0000000000000000, 0.0008433000000000 ] - [ 0.0001209500000000, 0.0000000000000000, -0.0016982000000000 ] - [ -0.0004325100000000, 0.0000000000000000, -0.0004635400000000 ] - [ -0.0002763800000000, 0.0000000000000000, -0.0013437200000000 ] - [ -0.0003676000000000, 0.0000000000000000, -0.0003403600000000 ] - [ 0.0016413700000000, 0.0000000000000000, -0.0010418200000000 ] - [ -0.0023347300000000, 0.0000000000000000, 0.0008030500000000 ] - [ 0.0015784800000000, 0.0000000000000000, -0.0000720800000000 ] - [ -0.0010236800000000, 0.0000000000000000, 0.0004980800000000 ] - [ 0.0006980400000000, 0.0000000000000000, -0.0080644400000000 ] - [ 0.0001267800000000, 0.0000000000000000, 0.0000165600000000 ] - [ -0.0036459500000000, 0.0000000000000000, -0.0028584000000000 ] - [ 0.0000363400000000, 0.0000000000000000, -0.0000065200000000 ] - [ -0.0960533000000000, 0.0000000000000000, 0.0390831800000000 ] - [ 0.0003067200000000, 0.0000000000000000, 0.0006432400000000 ] - [ -0.0022122300000000, 0.0000000000000000, 0.0049465200000000 ] - [ 0.0002751000000000, 0.0000000000000000, 0.0006027000000000 ] - [ 0.0007681600000000, 0.0000000000000000, -0.0021678000000000 ] - [ -0.0007367200000000, 0.0000000000000000, -0.0010568600000000 ] - [ 0.0006659600000000, 0.0000000000000000, -0.0018641000000000 ] - [ -0.0008009300000000, 0.0000000000000000, -0.0010647300000000 ] - [ 0.0014920600000000, -0.0097503900000000, -0.0074108300000000 ] - [ 0.0005251800000000, -0.0001177800000000, -0.0001774700000000 ] - [ 0.0014920600000000, 0.0097503900000000, -0.0074108300000000 ] - [ 0.0005251800000000, 0.0001177800000000, -0.0001774700000000 ] - [ 0.0024757000000000, 0.0000682700000000, -0.0022513300000000 ] - [ -0.0002292300000000, 0.0000025200000000, -0.0004120700000000 ] - [ 0.0024757000000000, -0.0000682700000000, -0.0022513300000000 ] - [ -0.0002292300000000, -0.0000025200000000, -0.0004120700000000 ] - [ 0.0014392400000000, 0.0000784400000000, -0.0001799700000000 ] - [ -0.0031433600000000, 0.0022437800000000, 0.0004141900000000 ] - [ 0.0014392400000000, -0.0000784400000000, -0.0001799700000000 ] - [ -0.0031433600000000, -0.0022437800000000, 0.0004141900000000 ] - [ -0.0013040500000000, -0.0016632300000000, -0.0017167000000000 ] - [ 0.0009091100000000, -0.0000703400000000, -0.0007348800000000 ] - [ -0.0013040500000000, 0.0016632300000000, -0.0017167000000000 ] - [ 0.0009091100000000, 0.0000703400000000, -0.0007348800000000 ] - [ -0.0004595400000000, -0.0005643200000000, 0.0046960400000000 ] - [ 0.0007433700000000, -0.0002610700000000, 0.0006372700000000 ] - [ -0.0004595400000000, 0.0005643200000000, 0.0046960400000000 ] - [ 0.0007433700000000, 0.0002610700000000, 0.0006372700000000 ] - [ 0.0006119400000000, 0.0000119800000000, -0.0016783400000000 ] - [ -0.0007899900000000, 0.0002035400000000, -0.0013898300000000 ] - [ 0.0006119400000000, -0.0000119800000000, -0.0016783400000000 ] - [ -0.0007899900000000, -0.0002035400000000, -0.0013898300000000 ]