# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4d21e65-18b6-49f8-b8d2-d63cee9defbe/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 KCuPdSe5 / P2_1/m (11) / materials id 11114](https://mdr.nims.go.jp/datasets/faede98b-e341-496c-b8fe-b5ad4891c702) ## 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: - [ 6.114897010000000, 0.000000000000000, 0.017909160000000 ] # a - [ 0.000000000000000, 7.268907520000000, 0.000000000000000 ] # b - [ -2.018657670000000, 0.000000000000000, 8.594476770000000 ] # c points: - symbol: K # 1 coordinates: [ 0.749975630000000, 0.750000000000000, 0.952845470000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.250024370000000, 0.250000000000000, 0.047154530000000 ] mass: 39.098300 - symbol: Cu # 3 coordinates: [ 0.124713130000000, 0.250000000000000, 0.609667600000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.875286870000000, 0.750000000000000, 0.390332400000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.734790490000000, 0.250000000000000, 0.635108140000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.265209510000000, 0.750000000000000, 0.364891860000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.703080400000000, 0.250000000000000, 0.898318820000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.296919600000000, 0.750000000000000, 0.101681180000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.033207810000000, 0.750000000000000, 0.658971150000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.966792190000000, 0.250000000000000, 0.341028850000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.321116720000000, 0.988735400000000, 0.723124360000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.678883280000000, 0.488735400000000, 0.276875640000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.678883280000000, 0.011264600000000, 0.276875640000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.321116720000000, 0.511264600000000, 0.723124360000000 ] mass: 78.960000 - symbol: Pd # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.163422632454602, 0.000000000000000, 0.038384460076454 ] # a* - [ 0.000000000000000, 0.137572255149561, 0.000000000000000 ] # b* - [ -0.000340539878177, 0.000000000000000, 0.116273810879470 ] # c*unit_cell: lattice: - [ 6.114897010000000, 0.000000000000000, 0.017909160000000 ] # a - [ 0.000000000000000, 7.268907520000000, 0.000000000000000 ] # b - [ -2.018657670000000, 0.000000000000000, 8.594476770000000 ] # c points: - symbol: K # 1 coordinates: [ 0.749975630000000, 0.750000000000000, 0.952845470000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.250024370000000, 0.250000000000000, 0.047154530000000 ] mass: 39.098300 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.124713130000000, 0.250000000000000, 0.609667600000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.875286870000000, 0.750000000000000, 0.390332400000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.734790490000000, 0.250000000000000, 0.635108140000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.265209510000000, 0.750000000000000, 0.364891860000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.703080400000000, 0.250000000000000, 0.898318820000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.296919600000000, 0.750000000000000, 0.101681180000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.033207810000000, 0.750000000000000, 0.658971150000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.966792190000000, 0.250000000000000, 0.341028850000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.321116720000000, 0.988735400000000, 0.723124360000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.678883280000000, 0.488735400000000, 0.276875640000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.678883280000000, 0.011264600000000, 0.276875640000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.321116720000000, 0.511264600000000, 0.723124360000000 ] mass: 78.960000 reduced_to: 14 - symbol: Pd # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 15 - symbol: Pd # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 16supercell: lattice: - [ 12.229794020000000, 0.000000000000000, 0.035818320000000 ] # a - [ 0.000000000000000, 14.537815040000000, 0.000000000000000 ] # b - [ -4.037315340000000, 0.000000000000000, 17.188953540000000 ] # c points: - symbol: K # 1 coordinates: [ 0.374987815000000, 0.375000000000000, 0.476422735000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.874987815000000, 0.375000000000000, 0.476422735000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.374987815000000, 0.875000000000000, 0.476422735000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.874987815000000, 0.875000000000000, 0.476422735000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.374987815000000, 0.375000000000000, 0.976422735000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.874987815000000, 0.375000000000000, 0.976422735000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.374987815000000, 0.875000000000000, 0.976422735000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.874987815000000, 0.875000000000000, 0.976422735000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.125012185000000, 0.125000000000000, 0.023577265000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.625012185000000, 0.125000000000000, 0.023577265000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.125012185000000, 0.625000000000000, 0.023577265000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.625012185000000, 0.625000000000000, 0.023577265000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.125012185000000, 0.125000000000000, 0.523577265000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.625012185000000, 0.125000000000000, 0.523577265000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.125012185000000, 0.625000000000000, 0.523577265000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.625012185000000, 0.625000000000000, 0.523577265000000 ] mass: 39.098300 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.062356565000000, 0.125000000000000, 0.304833800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.562356565000000, 0.125000000000000, 0.304833800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.062356565000000, 0.625000000000000, 0.304833800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.562356565000000, 0.625000000000000, 0.304833800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.062356565000000, 0.125000000000000, 0.804833800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.562356565000000, 0.125000000000000, 0.804833800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.062356565000000, 0.625000000000000, 0.804833800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.562356565000000, 0.625000000000000, 0.804833800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.437643435000000, 0.375000000000000, 0.195166200000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.937643435000000, 0.375000000000000, 0.195166200000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.437643435000000, 0.875000000000000, 0.195166200000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.937643435000000, 0.875000000000000, 0.195166200000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.437643435000000, 0.375000000000000, 0.695166200000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.937643435000000, 0.375000000000000, 0.695166200000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.437643435000000, 0.875000000000000, 0.695166200000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.937643435000000, 0.875000000000000, 0.695166200000000 ] mass: 63.546000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.367395245000000, 0.125000000000000, 0.317554070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.867395245000000, 0.125000000000000, 0.317554070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.367395245000000, 0.625000000000000, 0.317554070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.867395245000000, 0.625000000000000, 0.317554070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.367395245000000, 0.125000000000000, 0.817554070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.867395245000000, 0.125000000000000, 0.817554070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.367395245000000, 0.625000000000000, 0.817554070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.867395245000000, 0.625000000000000, 0.817554070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.132604755000000, 0.375000000000000, 0.182445930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.632604755000000, 0.375000000000000, 0.182445930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.132604755000000, 0.875000000000000, 0.182445930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.632604755000000, 0.875000000000000, 0.182445930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.132604755000000, 0.375000000000000, 0.682445930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.632604755000000, 0.375000000000000, 0.682445930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.132604755000000, 0.875000000000000, 0.682445930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.632604755000000, 0.875000000000000, 0.682445930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.351540200000000, 0.125000000000000, 0.449159410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.851540200000000, 0.125000000000000, 0.449159410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.351540200000000, 0.625000000000000, 0.449159410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.851540200000000, 0.625000000000000, 0.449159410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.351540200000000, 0.125000000000000, 0.949159410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.851540200000000, 0.125000000000000, 0.949159410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.351540200000000, 0.625000000000000, 0.949159410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.851540200000000, 0.625000000000000, 0.949159410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.148459800000000, 0.375000000000000, 0.050840590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.648459800000000, 0.375000000000000, 0.050840590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.148459800000000, 0.875000000000000, 0.050840590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.648459800000000, 0.875000000000000, 0.050840590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.148459800000000, 0.375000000000000, 0.550840590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.648459800000000, 0.375000000000000, 0.550840590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.148459800000000, 0.875000000000000, 0.550840590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.648459800000000, 0.875000000000000, 0.550840590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.016603905000000, 0.375000000000000, 0.329485575000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.516603905000000, 0.375000000000000, 0.329485575000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.016603905000000, 0.875000000000000, 0.329485575000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.516603905000000, 0.875000000000000, 0.329485575000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.016603905000000, 0.375000000000000, 0.829485575000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.516603905000000, 0.375000000000000, 0.829485575000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.016603905000000, 0.875000000000000, 0.829485575000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.516603905000000, 0.875000000000000, 0.829485575000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.483396095000000, 0.125000000000000, 0.170514425000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.983396095000000, 0.125000000000000, 0.170514425000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.483396095000000, 0.625000000000000, 0.170514425000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.983396095000000, 0.625000000000000, 0.170514425000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.483396095000000, 0.125000000000000, 0.670514425000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.983396095000000, 0.125000000000000, 0.670514425000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.483396095000000, 0.625000000000000, 0.670514425000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.983396095000000, 0.625000000000000, 0.670514425000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.160558360000000, 0.494367700000000, 0.361562180000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.660558360000000, 0.494367700000000, 0.361562180000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.160558360000000, 0.994367700000000, 0.361562180000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.660558360000000, 0.994367700000000, 0.361562180000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.160558360000000, 0.494367700000000, 0.861562180000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.660558360000000, 0.494367700000000, 0.861562180000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.160558360000000, 0.994367700000000, 0.861562180000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.660558360000000, 0.994367700000000, 0.861562180000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.339441640000000, 0.244367700000000, 0.138437820000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.839441640000000, 0.244367700000000, 0.138437820000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.339441640000000, 0.744367700000000, 0.138437820000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.839441640000000, 0.744367700000000, 0.138437820000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.339441640000000, 0.244367700000000, 0.638437820000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.839441640000000, 0.244367700000000, 0.638437820000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.339441640000000, 0.744367700000000, 0.638437820000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.839441640000000, 0.744367700000000, 0.638437820000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 97 coordinates: [ 0.339441640000000, 0.005632300000000, 0.138437820000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.839441640000000, 0.005632300000000, 0.138437820000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.339441640000000, 0.505632300000000, 0.138437820000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.839441640000000, 0.505632300000000, 0.138437820000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.339441640000000, 0.005632300000000, 0.638437820000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.839441640000000, 0.005632300000000, 0.638437820000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.339441640000000, 0.505632300000000, 0.638437820000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.839441640000000, 0.505632300000000, 0.638437820000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.160558360000000, 0.255632300000000, 0.361562180000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.660558360000000, 0.255632300000000, 0.361562180000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.160558360000000, 0.755632300000000, 0.361562180000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.660558360000000, 0.755632300000000, 0.361562180000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.160558360000000, 0.255632300000000, 0.861562180000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 110 coordinates: [ 0.660558360000000, 0.255632300000000, 0.861562180000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 111 coordinates: [ 0.160558360000000, 0.755632300000000, 0.861562180000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 112 coordinates: [ 0.660558360000000, 0.755632300000000, 0.861562180000000 ] mass: 78.960000 reduced_to: 105 - symbol: Pd # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 121born_effective_charge:- # 1 (K) - [ 1.425077930000000, 0.000000000000000, -0.006024080000000 ] - [ 0.000000000000000, 1.282110840000000, 0.000000000000000 ] - [ -0.031559490000000, 0.000000000000000, 1.963017870000000 ]- # 2 (K) - [ 1.425077930000000, 0.000000000000000, -0.006024080000000 ] - [ 0.000000000000000, 1.282110840000000, 0.000000000000000 ] - [ -0.031559490000000, 0.000000000000000, 1.963017870000000 ]- # 3 (Cu) - [ 0.908559040000000, 0.000000000000000, -0.344072000000000 ] - [ 0.000000000000000, 0.609663040000000, 0.000000000000000 ] - [ -0.021146010000000, 0.000000000000000, 0.225422350000000 ]- # 4 (Cu) - [ 0.908559040000000, 0.000000000000000, -0.344072000000000 ] - [ 0.000000000000000, 0.609663040000000, 0.000000000000000 ] - [ -0.021146010000000, 0.000000000000000, 0.225422350000000 ]- # 5 (Se) - [ 1.501617160000000, 0.000000000000000, -1.892027970000000 ] - [ 0.000000000000000, -0.342565160000000, 0.000000000000000 ] - [ -1.195486530000000, 0.000000000000000, 1.196284110000000 ]- # 6 (Se) - [ 1.501617160000000, 0.000000000000000, -1.892027970000000 ] - [ 0.000000000000000, -0.342565160000000, 0.000000000000000 ] - [ -1.195486530000000, 0.000000000000000, 1.196284110000000 ]- # 7 (Se) - [ -2.024479940000000, 0.000000000000000, -0.138461670000000 ] - [ 0.000000000000000, -2.206590710000000, 0.000000000000000 ] - [ -0.344176030000000, 0.000000000000000, -2.074276280000000 ]- # 8 (Se) - [ -2.024479940000000, 0.000000000000000, -0.138461670000000 ] - [ 0.000000000000000, -2.206590710000000, 0.000000000000000 ] - [ -0.344176030000000, 0.000000000000000, -2.074276280000000 ]- # 9 (Se) - [ -0.995754440000000, 0.000000000000000, 0.871994520000000 ] - [ 0.000000000000000, -0.875919850000000, 0.000000000000000 ] - [ 0.113538230000000, 0.000000000000000, -0.515202820000000 ]- # 10 (Se) - [ -0.995754440000000, 0.000000000000000, 0.871994520000000 ] - [ 0.000000000000000, -0.875919850000000, 0.000000000000000 ] - [ 0.113538230000000, 0.000000000000000, -0.515202820000000 ]- # 11 (Se) - [ 0.151059870000000, 0.619111620000000, 0.761713150000000 ] - [ 1.771689970000000, 0.972314420000000, 1.076348520000000 ] - [ 0.774636700000000, 0.512718430000000, -0.213241990000000 ]- # 12 (Se) - [ 0.151059870000000, -0.619111620000000, 0.761713150000000 ] - [ -1.771689970000000, 0.972314420000000, -1.076348520000000 ] - [ 0.774636700000000, -0.512718430000000, -0.213241990000000 ]- # 13 (Se) - [ 0.151059870000000, 0.619111620000000, 0.761713150000000 ] - [ 1.771689970000000, 0.972314420000000, 1.076348520000000 ] - [ 0.774636700000000, 0.512718430000000, -0.213241990000000 ]- # 14 (Se) - [ 0.151059870000000, -0.619111620000000, 0.761713150000000 ] - [ -1.771689970000000, 0.972314420000000, -1.076348520000000 ] - [ 0.774636700000000, -0.512718430000000, -0.213241990000000 ]- # 15 (Pd) - [ -1.117139490000000, -0.633950820000000, -0.014835090000000 ] - [ -0.099613460000000, -0.411327000000000, -0.330750720000000 ] - [ -0.070443580000000, -0.203854370000000, -0.368761240000000 ]- # 16 (Pd) - [ -1.117139490000000, 0.633950820000000, -0.014835090000000 ] - [ 0.099613460000000, -0.411327000000000, 0.330750720000000 ] - [ -0.070443580000000, 0.203854370000000, -0.368761240000000 ]dielectric_constant: - [ 10.806827780000001, 0.000000000000000, 0.005895050000000 ] - [ 0.000000000000000, 13.334249690000000, 0.000000000000000 ] - [ 0.005894470000000, 0.000000000000000, 8.874958350000000 ]displacements:- atom: 1 displacement: [ 0.0099999571116489, 0.0000000000000000, 0.0000292876284936 ] forces: - [ -0.0218134100000000, 0.0000000000000000, -0.0043955500000000 ] - [ 0.0003524400000000, 0.0000000000000000, -0.0035758500000000 ] - [ 0.0000355100000000, 0.0000000000000000, -0.0035617200000000 ] - [ 0.0000274200000000, 0.0000000000000000, -0.0035746300000000 ] - [ -0.0000729100000000, 0.0000000000000000, -0.0035668300000000 ] - [ 0.0001240800000000, 0.0000000000000000, -0.0035651100000000 ] - [ 0.0000540600000000, 0.0000000000000000, -0.0035618800000000 ] - [ -0.0000019400000000, 0.0000000000000000, -0.0035688900000000 ] - [ 0.0000071300000000, 0.0000488900000000, 0.0035700600000000 ] - [ -0.0000553300000000, -0.0000503300000000, 0.0035838700000000 ] - [ 0.0000071300000000, -0.0000488900000000, 0.0035700600000000 ] - [ -0.0000553300000000, 0.0000503300000000, 0.0035838700000000 ] - [ 0.0001918000000000, 0.0003644700000000, 0.0035168600000000 ] - [ 0.0002373300000000, -0.0006552600000000, 0.0036856100000000 ] - [ 0.0001918000000000, -0.0003644700000000, 0.0035168600000000 ] - [ 0.0002373300000000, 0.0006552600000000, 0.0036856100000000 ] - [ -0.0028817500000000, 0.0003060400000000, -0.0363266900000000 ] - [ -0.0030238400000000, -0.0000546900000000, -0.0363413400000000 ] - [ -0.0028817500000000, -0.0003060400000000, -0.0363266900000000 ] - [ -0.0030238400000000, 0.0000546900000000, -0.0363413400000000 ] - [ -0.0029916200000000, 0.0000271300000000, -0.0364042400000000 ] - [ -0.0030259600000000, -0.0000320600000000, -0.0362860700000000 ] - [ -0.0029916200000000, -0.0000271300000000, -0.0364042400000000 ] - [ -0.0030259600000000, 0.0000320600000000, -0.0362860700000000 ] - [ 0.0028089300000000, 0.0000000000000000, 0.0360716900000000 ] - [ 0.0030959000000000, 0.0000000000000000, 0.0362957700000000 ] - [ 0.0030103400000000, 0.0000000000000000, 0.0363476300000000 ] - [ 0.0030295200000000, 0.0000000000000000, 0.0363558600000000 ] - [ 0.0028438600000000, 0.0000000000000000, 0.0364604100000000 ] - [ 0.0030342800000000, 0.0000000000000000, 0.0362049200000000 ] - [ 0.0029813200000000, 0.0000000000000000, 0.0363258800000000 ] - [ 0.0030320500000000, 0.0000000000000000, 0.0363578300000000 ] - [ 0.0333512300000000, -0.0000487200000000, 0.0122159400000000 ] - [ 0.0336398000000000, -0.0000657400000000, 0.0120524300000000 ] - [ 0.0333512300000000, 0.0000487200000000, 0.0122159400000000 ] - [ 0.0336398000000000, 0.0000657400000000, 0.0120524300000000 ] - [ 0.0336432500000000, -0.0000443200000000, 0.0121121900000000 ] - [ 0.0333116600000000, 0.0001312300000000, 0.0123312900000000 ] - [ 0.0336432500000000, 0.0000443200000000, 0.0121121900000000 ] - [ 0.0333116600000000, -0.0001312300000000, 0.0123312900000000 ] - [ -0.0336592500000000, 0.0000000000000000, -0.0118935900000000 ] - [ -0.0331372900000000, 0.0000000000000000, -0.0126471400000000 ] - [ -0.0334538000000000, 0.0000000000000000, -0.0122322900000000 ] - [ -0.0334745800000000, 0.0000000000000000, -0.0122852000000000 ] - [ -0.0334620900000000, 0.0000000000000000, -0.0133682900000000 ] - [ -0.0343783000000000, 0.0000000000000000, -0.0108521800000000 ] - [ -0.0334551200000000, 0.0000000000000000, -0.0122861400000000 ] - [ -0.0335537100000000, 0.0000000000000000, -0.0121554300000000 ] - [ -0.0070347400000000, 0.0001886000000000, -0.0032555800000000 ] - [ -0.0077312600000000, 0.0001630100000000, -0.0034306400000000 ] - [ -0.0070347400000000, -0.0001886000000000, -0.0032555800000000 ] - [ -0.0077312600000000, -0.0001630100000000, -0.0034306400000000 ] - [ -0.0075787700000000, -0.0000251600000000, -0.0033689400000000 ] - [ -0.0074677800000000, 0.0000027400000000, -0.0034349900000000 ] - [ -0.0075787700000000, 0.0000251600000000, -0.0033689400000000 ] - [ -0.0074677800000000, -0.0000027400000000, -0.0034349900000000 ] - [ 0.0076158100000000, 0.0000000000000000, 0.0032924000000000 ] - [ 0.0072494400000000, 0.0000000000000000, 0.0036854000000000 ] - [ 0.0075346800000000, 0.0000000000000000, 0.0034180500000000 ] - [ 0.0074626800000000, 0.0000000000000000, 0.0033208500000000 ] - [ 0.0139591500000000, 0.0000000000000000, 0.0023516200000000 ] - [ 0.0145099100000000, 0.0000000000000000, 0.0048007600000000 ] - [ 0.0074824500000000, 0.0000000000000000, 0.0033769700000000 ] - [ 0.0076003200000000, 0.0000000000000000, 0.0034086000000000 ] - [ -0.0246379000000000, 0.0000000000000000, -0.0097845500000000 ] - [ -0.0235714300000000, 0.0000000000000000, -0.0132785100000000 ] - [ -0.0251914100000000, 0.0000000000000000, -0.0099406700000000 ] - [ -0.0254260000000000, 0.0000000000000000, -0.0100545600000000 ] - [ -0.0253919700000000, 0.0000000000000000, -0.0096987600000000 ] - [ -0.0253353300000000, 0.0000000000000000, -0.0103125200000000 ] - [ -0.0254778400000000, 0.0000000000000000, -0.0100411800000000 ] - [ -0.0253283600000000, 0.0000000000000000, -0.0100883400000000 ] - [ 0.0254589900000000, -0.0000319400000000, 0.0099553300000000 ] - [ 0.0253224000000000, 0.0000099600000000, 0.0101840900000000 ] - [ 0.0254589900000000, 0.0000319400000000, 0.0099553300000000 ] - [ 0.0253224000000000, -0.0000099600000000, 0.0101840900000000 ] - [ 0.0254975800000000, -0.0002257500000000, 0.0102303500000000 ] - [ 0.0250995600000000, 0.0003331600000000, 0.0099751200000000 ] - [ 0.0254975800000000, 0.0002257500000000, 0.0102303500000000 ] - [ 0.0250995600000000, -0.0003331600000000, 0.0099751200000000 ] - [ 0.0181508300000000, 0.0074127600000000, 0.0165980900000000 ] - [ 0.0166420000000000, 0.0102066100000000, 0.0152508000000000 ] - [ 0.0159774800000000, 0.0094276300000000, 0.0145004900000000 ] - [ 0.0161574400000000, 0.0094534000000000, 0.0146976900000000 ] - [ 0.0159362100000000, 0.0092958700000000, 0.0148209900000000 ] - [ 0.0162371900000000, 0.0095909600000000, 0.0146967100000000 ] - [ 0.0161548000000000, 0.0095582000000000, 0.0146790200000000 ] - [ 0.0161808700000000, 0.0093761600000000, 0.0147341600000000 ] - [ -0.0160468500000000, 0.0095374400000000, -0.0148284200000000 ] - [ -0.0161520000000000, 0.0093178300000000, -0.0145353300000000 ] - [ -0.0161354600000000, 0.0094566100000000, -0.0146482400000000 ] - [ -0.0162135700000000, 0.0095069900000000, -0.0147492600000000 ] - [ -0.0164957800000000, 0.0105454900000000, -0.0160298500000000 ] - [ -0.0153850000000000, 0.0088342600000000, -0.0140681000000000 ] - [ -0.0160922600000000, 0.0094819200000000, -0.0146715700000000 ] - [ -0.0162534700000000, 0.0095540700000000, -0.0147721400000000 ] - [ -0.0161354600000000, -0.0094566100000000, -0.0146482400000000 ] - [ -0.0162135700000000, -0.0095069900000000, -0.0147492600000000 ] - [ -0.0160468500000000, -0.0095374400000000, -0.0148284200000000 ] - [ -0.0161520000000000, -0.0093178300000000, -0.0145353300000000 ] - [ -0.0160922600000000, -0.0094819200000000, -0.0146715700000000 ] - [ -0.0162534700000000, -0.0095540700000000, -0.0147721400000000 ] - [ -0.0164957800000000, -0.0105454900000000, -0.0160298500000000 ] - [ -0.0153850000000000, -0.0088342600000000, -0.0140681000000000 ] - [ 0.0181508300000000, -0.0074127600000000, 0.0165980900000000 ] - [ 0.0166420000000000, -0.0102066100000000, 0.0152508000000000 ] - [ 0.0159774800000000, -0.0094276300000000, 0.0145004900000000 ] - [ 0.0161574400000000, -0.0094534000000000, 0.0146976900000000 ] - [ 0.0159362100000000, -0.0092958700000000, 0.0148209900000000 ] - [ 0.0162371900000000, -0.0095909600000000, 0.0146967100000000 ] - [ 0.0161548000000000, -0.0095582000000000, 0.0146790200000000 ] - [ 0.0161808700000000, -0.0093761600000000, 0.0147341600000000 ] - [ -0.0001921000000000, -0.0001084400000000, 0.0001145200000000 ] - [ -0.0001723700000000, 0.0000917100000000, -0.0001322900000000 ] - [ -0.0000441900000000, 0.0000677600000000, 0.0000002200000000 ] - [ -0.0000049200000000, -0.0000109500000000, 0.0000228300000000 ] - [ 0.0000919500000000, -0.0000552200000000, 0.0000977300000000 ] - [ 0.0001707400000000, -0.0001365300000000, -0.0002301300000000 ] - [ -0.0000567300000000, -0.0000063600000000, -0.0000103400000000 ] - [ 0.0000647400000000, -0.0000143000000000, 0.0000053900000000 ] - [ -0.0000441900000000, -0.0000677600000000, 0.0000002200000000 ] - [ -0.0000049200000000, 0.0000109500000000, 0.0000228300000000 ] - [ -0.0001921000000000, 0.0001084400000000, 0.0001145200000000 ] - [ -0.0001723700000000, -0.0000917100000000, -0.0001322900000000 ] - [ -0.0000567300000000, 0.0000063600000000, -0.0000103400000000 ] - [ 0.0000647400000000, 0.0000143000000000, 0.0000053900000000 ] - [ 0.0000919500000000, 0.0000552200000000, 0.0000977300000000 ] - [ 0.0001707400000000, 0.0001365300000000, -0.0002301300000000 ]- atom: 1 displacement: [ -0.0099999571116489, 0.0000000000000000, -0.0000292876284936 ] forces: - [ 0.0218445900000000, 0.0000000000000000, -0.0028109400000000 ] - [ -0.0003016900000000, 0.0000000000000000, -0.0035689000000000 ] - [ 0.0000144500000000, 0.0000000000000000, -0.0035845200000000 ] - [ 0.0000235700000000, 0.0000000000000000, -0.0035709000000000 ] - [ 0.0001243800000000, 0.0000000000000000, -0.0035779900000000 ] - [ -0.0000730400000000, 0.0000000000000000, -0.0035804200000000 ] - [ -0.0000027700000000, 0.0000000000000000, -0.0035834100000000 ] - [ 0.0000528400000000, 0.0000000000000000, -0.0035756800000000 ] - [ -0.0000578600000000, -0.0000495300000000, 0.0035759500000000 ] - [ 0.0000051800000000, 0.0000505400000000, 0.0035627500000000 ] - [ -0.0000578600000000, 0.0000495300000000, 0.0035759500000000 ] - [ 0.0000051800000000, -0.0000505400000000, 0.0035627500000000 ] - [ -0.0002422900000000, -0.0003676100000000, 0.0036284000000000 ] - [ -0.0002859700000000, 0.0006499600000000, 0.0034598800000000 ] - [ -0.0002422900000000, 0.0003676100000000, 0.0036284000000000 ] - [ -0.0002859700000000, -0.0006499600000000, 0.0034598800000000 ] - [ -0.0031431800000000, -0.0003020000000000, -0.0363650700000000 ] - [ -0.0029992500000000, 0.0000545800000000, -0.0363510500000000 ] - [ -0.0031431800000000, 0.0003020000000000, -0.0363650700000000 ] - [ -0.0029992500000000, -0.0000545800000000, -0.0363510500000000 ] - [ -0.0030297700000000, -0.0000269800000000, -0.0362875900000000 ] - [ -0.0029976700000000, 0.0000321400000000, -0.0364028600000000 ] - [ -0.0030297700000000, 0.0000269800000000, -0.0362875900000000 ] - [ -0.0029976700000000, -0.0000321400000000, -0.0364028600000000 ] - [ 0.0032113100000000, 0.0000000000000000, 0.0366192200000000 ] - [ 0.0029312100000000, 0.0000000000000000, 0.0363933700000000 ] - [ 0.0030154200000000, 0.0000000000000000, 0.0363490700000000 ] - [ 0.0029968200000000, 0.0000000000000000, 0.0363329800000000 ] - [ 0.0031761900000000, 0.0000000000000000, 0.0362245100000000 ] - [ 0.0029878900000000, 0.0000000000000000, 0.0364861200000000 ] - [ 0.0030414900000000, 0.0000000000000000, 0.0363656800000000 ] - [ 0.0029907000000000, 0.0000000000000000, 0.0363332900000000 ] - [ 0.0336446700000000, 0.0000466300000000, 0.0122449100000000 ] - [ 0.0333631100000000, 0.0000642400000000, 0.0124035800000000 ] - [ 0.0336446700000000, -0.0000466300000000, 0.0122449100000000 ] - [ 0.0333631100000000, -0.0000642400000000, 0.0124035800000000 ] - [ 0.0333564900000000, 0.0000437000000000, 0.0123425900000000 ] - [ 0.0336878900000000, -0.0001283800000000, 0.0121233700000000 ] - [ 0.0333564900000000, -0.0000437000000000, 0.0123425900000000 ] - [ 0.0336878900000000, 0.0001283800000000, 0.0121233700000000 ] - [ -0.0333315200000000, 0.0000000000000000, -0.0125646100000000 ] - [ -0.0338693200000000, 0.0000000000000000, -0.0118109500000000 ] - [ -0.0335422300000000, 0.0000000000000000, -0.0122224300000000 ] - [ -0.0335264100000000, 0.0000000000000000, -0.0121705000000000 ] - [ -0.0335589200000000, 0.0000000000000000, -0.0110869000000000 ] - [ -0.0326165100000000, 0.0000000000000000, -0.0135981600000000 ] - [ -0.0335477600000000, 0.0000000000000000, -0.0121687300000000 ] - [ -0.0334396000000000, 0.0000000000000000, -0.0123033600000000 ] - [ -0.0080445300000000, -0.0001873200000000, -0.0035354200000000 ] - [ -0.0073473500000000, -0.0001622900000000, -0.0033551200000000 ] - [ -0.0080445300000000, 0.0001873200000000, -0.0035354200000000 ] - [ -0.0073473500000000, 0.0001622900000000, -0.0033551200000000 ] - [ -0.0074993800000000, 0.0000245000000000, -0.0034189000000000 ] - [ -0.0076127800000000, -0.0000021800000000, -0.0033547900000000 ] - [ -0.0074993800000000, -0.0000245000000000, -0.0034189000000000 ] - [ -0.0076127800000000, 0.0000021800000000, -0.0033547900000000 ] - [ 0.0074641000000000, 0.0000000000000000, 0.0034962600000000 ] - [ 0.0078260700000000, 0.0000000000000000, 0.0031007200000000 ] - [ 0.0075446800000000, 0.0000000000000000, 0.0033675400000000 ] - [ 0.0076152700000000, 0.0000000000000000, 0.0034632900000000 ] - [ 0.0009206200000000, 0.0000000000000000, 0.0045541600000000 ] - [ 0.0008399500000000, 0.0000000000000000, 0.0021162600000000 ] - [ 0.0075968700000000, 0.0000000000000000, 0.0034111600000000 ] - [ 0.0074797900000000, 0.0000000000000000, 0.0033814800000000 ] - [ -0.0261743500000000, 0.0000000000000000, -0.0103278300000000 ] - [ -0.0271868400000000, 0.0000000000000000, -0.0069194800000000 ] - [ -0.0256181300000000, 0.0000000000000000, -0.0101707400000000 ] - [ -0.0253820100000000, 0.0000000000000000, -0.0100650300000000 ] - [ -0.0254201000000000, 0.0000000000000000, -0.0104272100000000 ] - [ -0.0254708200000000, 0.0000000000000000, -0.0098046100000000 ] - [ -0.0253311000000000, 0.0000000000000000, -0.0100838800000000 ] - [ -0.0254792100000000, 0.0000000000000000, -0.0100265300000000 ] - [ 0.0253491500000000, 0.0000329800000000, 0.0101617400000000 ] - [ 0.0254821700000000, -0.0000122000000000, 0.0099372100000000 ] - [ 0.0253491500000000, -0.0000329800000000, 0.0101617400000000 ] - [ 0.0254821700000000, 0.0000122000000000, 0.0099372100000000 ] - [ 0.0253087700000000, 0.0002284500000000, 0.0098883400000000 ] - [ 0.0257103200000000, -0.0003349400000000, 0.0101487200000000 ] - [ 0.0253087700000000, -0.0002284500000000, 0.0098883400000000 ] - [ 0.0257103200000000, 0.0003349400000000, 0.0101487200000000 ] - [ 0.0141389600000000, 0.0115972400000000, 0.0127541000000000 ] - [ 0.0156914300000000, 0.0087467800000000, 0.0141531700000000 ] - [ 0.0163531500000000, 0.0095289400000000, 0.0149047700000000 ] - [ 0.0161730100000000, 0.0094980200000000, 0.0147071700000000 ] - [ 0.0163942200000000, 0.0096581200000000, 0.0145809400000000 ] - [ 0.0160960400000000, 0.0093643600000000, 0.0147052100000000 ] - [ 0.0161763100000000, 0.0093951400000000, 0.0147228300000000 ] - [ 0.0161496000000000, 0.0095784900000000, 0.0146690400000000 ] - [ -0.0162806600000000, 0.0094183300000000, -0.0145732800000000 ] - [ -0.0161808000000000, 0.0096234800000000, -0.0148734400000000 ] - [ -0.0161936700000000, 0.0094959300000000, -0.0147555700000000 ] - [ -0.0161192900000000, 0.0094369500000000, -0.0146585200000000 ] - [ -0.0158371700000000, 0.0084002600000000, -0.0133697300000000 ] - [ -0.0169430300000000, 0.0101319400000000, -0.0153318600000000 ] - [ -0.0162430300000000, 0.0094658800000000, -0.0147353900000000 ] - [ -0.0160766300000000, 0.0094036500000000, -0.0146309300000000 ] - [ -0.0161936700000000, -0.0094959300000000, -0.0147555700000000 ] - [ -0.0161192900000000, -0.0094369500000000, -0.0146585200000000 ] - [ -0.0162806600000000, -0.0094183300000000, -0.0145732800000000 ] - [ -0.0161808000000000, -0.0096234800000000, -0.0148734400000000 ] - [ -0.0162430300000000, -0.0094658800000000, -0.0147353900000000 ] - [ -0.0160766300000000, -0.0094036500000000, -0.0146309300000000 ] - [ -0.0158371700000000, -0.0084002600000000, -0.0133697300000000 ] - [ -0.0169430300000000, -0.0101319400000000, -0.0153318600000000 ] - [ 0.0141389600000000, -0.0115972400000000, 0.0127541000000000 ] - [ 0.0156914300000000, -0.0087467800000000, 0.0141531700000000 ] - [ 0.0163531500000000, -0.0095289400000000, 0.0149047700000000 ] - [ 0.0161730100000000, -0.0094980200000000, 0.0147071700000000 ] - [ 0.0163942200000000, -0.0096581200000000, 0.0145809400000000 ] - [ 0.0160960400000000, -0.0093643600000000, 0.0147052100000000 ] - [ 0.0161763100000000, -0.0093951400000000, 0.0147228300000000 ] - [ 0.0161496000000000, -0.0095784900000000, 0.0146690400000000 ] - [ 0.0001973500000000, 0.0001105800000000, -0.0001143800000000 ] - [ 0.0001664400000000, -0.0001006400000000, 0.0001343300000000 ] - [ 0.0000426700000000, -0.0000714500000000, 0.0000023100000000 ] - [ 0.0000059900000000, 0.0000116700000000, -0.0000215700000000 ] - [ -0.0000937700000000, 0.0000522300000000, -0.0001030900000000 ] - [ -0.0001674400000000, 0.0001398800000000, 0.0002283700000000 ] - [ 0.0000545300000000, 0.0000052700000000, 0.0000097900000000 ] - [ -0.0000648000000000, 0.0000136600000000, -0.0000066000000000 ] - [ 0.0000426700000000, 0.0000714500000000, 0.0000023100000000 ] - [ 0.0000059900000000, -0.0000116700000000, -0.0000215700000000 ] - [ 0.0001973500000000, -0.0001105800000000, -0.0001143800000000 ] - [ 0.0001664400000000, 0.0001006400000000, 0.0001343300000000 ] - [ 0.0000545300000000, -0.0000052700000000, 0.0000097900000000 ] - [ -0.0000648000000000, -0.0000136600000000, -0.0000066000000000 ] - [ -0.0000937700000000, -0.0000522300000000, -0.0001030900000000 ] - [ -0.0001674400000000, -0.0001398800000000, 0.0002283700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000798700000000, -0.0069318100000000, -0.0035566200000000 ] - [ 0.0000278400000000, 0.0000002200000000, -0.0035721500000000 ] - [ 0.0000276700000000, 0.0003685500000000, -0.0035724400000000 ] - [ 0.0000276900000000, -0.0000000700000000, -0.0035723600000000 ] - [ 0.0000278800000000, -0.0000888800000000, -0.0035727300000000 ] - [ 0.0000275800000000, 0.0000008200000000, -0.0035728100000000 ] - [ 0.0000278400000000, 0.0000599600000000, -0.0035729900000000 ] - [ 0.0000275900000000, 0.0000010700000000, -0.0035727400000000 ] - [ 0.0000217900000000, 0.0000254300000000, 0.0035775300000000 ] - [ -0.0000780200000000, -0.0000032400000000, 0.0035755100000000 ] - [ -0.0000769400000000, 0.0000255500000000, 0.0035670900000000 ] - [ 0.0000232300000000, -0.0000034700000000, 0.0035693600000000 ] - [ 0.0003374600000000, 0.0002273900000000, 0.0034673500000000 ] - [ -0.0006765300000000, 0.0005083700000000, 0.0033832900000000 ] - [ -0.0003959300000000, 0.0002293700000000, 0.0036793900000000 ] - [ 0.0006279700000000, 0.0005131500000000, 0.0037640600000000 ] - [ -0.0030347500000000, 0.0001836700000000, -0.0364329100000000 ] - [ -0.0030739500000000, 0.0000320700000000, -0.0362948700000000 ] - [ -0.0029922100000000, 0.0001798500000000, -0.0362596600000000 ] - [ -0.0029571300000000, 0.0000329200000000, -0.0364002900000000 ] - [ -0.0030041400000000, 0.0000111500000000, -0.0363776800000000 ] - [ -0.0030177100000000, -0.0000193300000000, -0.0363662200000000 ] - [ -0.0030272000000000, 0.0000109900000000, -0.0363194400000000 ] - [ -0.0030112000000000, -0.0000189900000000, -0.0363311100000000 ] - [ 0.0030153800000000, -0.0000451200000000, 0.0363473100000000 ] - [ 0.0030160100000000, 0.0000552600000000, 0.0363501200000000 ] - [ 0.0030149400000000, 0.0000419400000000, 0.0363501100000000 ] - [ 0.0030155700000000, 0.0000138000000000, 0.0363475300000000 ] - [ 0.0030164500000000, -0.0004809000000000, 0.0363465000000000 ] - [ 0.0030148800000000, -0.0000382400000000, 0.0363467800000000 ] - [ 0.0030151100000000, 0.0000391400000000, 0.0363474500000000 ] - [ 0.0030150100000000, 0.0000195700000000, 0.0363469100000000 ] - [ 0.0327962500000000, -0.0000559600000000, 0.0133734100000000 ] - [ 0.0335583000000000, -0.0000208500000000, 0.0122053000000000 ] - [ 0.0342216100000000, -0.0000577800000000, 0.0110720100000000 ] - [ 0.0334607900000000, -0.0000205500000000, 0.0122450300000000 ] - [ 0.0336292200000000, 0.0000142000000000, 0.0119886900000000 ] - [ 0.0334541100000000, 0.0000251100000000, 0.0122257400000000 ] - [ 0.0333874700000000, 0.0000140400000000, 0.0124563800000000 ] - [ 0.0335542200000000, 0.0000266600000000, 0.0122193300000000 ] - [ -0.0335026400000000, 0.0000189200000000, -0.0122247200000000 ] - [ -0.0335069000000000, 0.0000795300000000, -0.0122243700000000 ] - [ -0.0335067000000000, -0.0001895200000000, -0.0122258400000000 ] - [ -0.0335071400000000, -0.0000340000000000, -0.0122253800000000 ] - [ -0.0335068500000000, 0.0001491200000000, -0.0122240300000000 ] - [ -0.0335025500000000, 0.0001013500000000, -0.0122257900000000 ] - [ -0.0335057900000000, -0.0000081300000000, -0.0122234600000000 ] - [ -0.0335048600000000, -0.0000092700000000, -0.0122226000000000 ] - [ -0.0080508300000000, 0.0007792400000000, -0.0048111400000000 ] - [ -0.0076079600000000, 0.0000281800000000, -0.0034530100000000 ] - [ -0.0070340300000000, 0.0008720000000000, -0.0019740500000000 ] - [ -0.0074694400000000, 0.0000290000000000, -0.0033247000000000 ] - [ -0.0076030500000000, -0.0000177400000000, -0.0033395700000000 ] - [ -0.0075439000000000, 0.0000148900000000, -0.0034109800000000 ] - [ -0.0074735600000000, -0.0000168600000000, -0.0034374500000000 ] - [ -0.0075366500000000, 0.0000152000000000, -0.0033671100000000 ] - [ 0.0075398300000000, 0.0000976700000000, 0.0033893500000000 ] - [ 0.0075390900000000, 0.0000525900000000, 0.0033887300000000 ] - [ 0.0075391400000000, -0.0000861900000000, 0.0033903900000000 ] - [ 0.0075387800000000, -0.0001060300000000, 0.0033895200000000 ] - [ 0.0075519800000000, -0.0005780400000000, 0.0033855700000000 ] - [ 0.0075309400000000, 0.0002820100000000, 0.0033883500000000 ] - [ 0.0075395200000000, -0.0001259700000000, 0.0033890900000000 ] - [ 0.0075394400000000, -0.0000788900000000, 0.0033888400000000 ] - [ -0.0254010300000000, -0.0001077400000000, -0.0100598300000000 ] - [ -0.0254104100000000, -0.0001855000000000, -0.0100567200000000 ] - [ -0.0254059700000000, -0.0005488800000000, -0.0100645900000000 ] - [ -0.0254049700000000, -0.0000091300000000, -0.0100654100000000 ] - [ -0.0254051100000000, 0.0000390900000000, -0.0100679000000000 ] - [ -0.0254053900000000, 0.0000632300000000, -0.0100675900000000 ] - [ -0.0254049300000000, -0.0000557500000000, -0.0100681100000000 ] - [ -0.0254057300000000, 0.0000133900000000, -0.0100684400000000 ] - [ 0.0254193600000000, -0.0000070500000000, 0.0098702000000000 ] - [ 0.0254265200000000, -0.0000415700000000, 0.0101692500000000 ] - [ 0.0253896800000000, -0.0000060600000000, 0.0102639100000000 ] - [ 0.0253834400000000, -0.0000395400000000, 0.0099680600000000 ] - [ 0.0250723600000000, 0.0001553200000000, 0.0100560000000000 ] - [ 0.0252878700000000, 0.0000882900000000, 0.0100426300000000 ] - [ 0.0257401400000000, 0.0001577200000000, 0.0100849800000000 ] - [ 0.0255240100000000, 0.0000898100000000, 0.0100893000000000 ] - [ 0.0133194500000000, 0.0104040000000000, 0.0124606900000000 ] - [ 0.0161486200000000, 0.0093527100000000, 0.0145982100000000 ] - [ 0.0170486200000000, 0.0100257200000000, 0.0153811700000000 ] - [ 0.0161806800000000, 0.0095425900000000, 0.0146883000000000 ] - [ 0.0163464500000000, 0.0094723000000000, 0.0143909500000000 ] - [ 0.0161720500000000, 0.0094524700000000, 0.0147426700000000 ] - [ 0.0161990800000000, 0.0095674200000000, 0.0147459300000000 ] - [ 0.0161917100000000, 0.0094514200000000, 0.0147273400000000 ] - [ -0.0159632400000000, 0.0093395700000000, -0.0146967900000000 ] - [ -0.0160621900000000, 0.0095009900000000, -0.0146218500000000 ] - [ -0.0163162700000000, 0.0096339100000000, -0.0147546600000000 ] - [ -0.0162354000000000, 0.0094437500000000, -0.0147466900000000 ] - [ -0.0157729200000000, 0.0103076600000000, -0.0158859600000000 ] - [ -0.0159375900000000, 0.0093623500000000, -0.0144931300000000 ] - [ -0.0162977200000000, 0.0095872000000000, -0.0148233700000000 ] - [ -0.0161820000000000, 0.0094539300000000, -0.0147131500000000 ] - [ -0.0160101100000000, -0.0093259400000000, -0.0146499800000000 ] - [ -0.0160920000000000, -0.0095148000000000, -0.0146574700000000 ] - [ -0.0163663700000000, -0.0096175300000000, -0.0147072100000000 ] - [ -0.0162696300000000, -0.0094514200000000, -0.0147850300000000 ] - [ -0.0160312200000000, -0.0093761700000000, -0.0145770700000000 ] - [ -0.0161476300000000, -0.0095085800000000, -0.0146862800000000 ] - [ -0.0165703100000000, -0.0086468700000000, -0.0134878200000000 ] - [ -0.0163948500000000, -0.0096050100000000, -0.0149087300000000 ] - [ 0.0189662300000000, -0.0085784700000000, 0.0169075100000000 ] - [ 0.0161759700000000, -0.0096044200000000, 0.0148062700000000 ] - [ 0.0152742300000000, -0.0089377700000000, 0.0140216400000000 ] - [ 0.0161448800000000, -0.0094175100000000, 0.0147176500000000 ] - [ 0.0159851800000000, -0.0094850400000000, 0.0150073800000000 ] - [ 0.0161550800000000, -0.0095138000000000, 0.0146530300000000 ] - [ 0.0161317900000000, -0.0093897600000000, 0.0146534300000000 ] - [ 0.0161358800000000, -0.0095149300000000, 0.0146679000000000 ] - [ -0.0001677700000000, -0.0000547400000000, -0.0000752200000000 ] - [ -0.0000199300000000, 0.0000902500000000, 0.0000573200000000 ] - [ -0.0001610700000000, 0.0000470700000000, 0.0001774400000000 ] - [ -0.0000289100000000, -0.0000289800000000, -0.0000317800000000 ] - [ 0.0002357700000000, -0.0000538100000000, -0.0001266900000000 ] - [ 0.0000742900000000, -0.0000350300000000, -0.0000441300000000 ] - [ 0.0000476600000000, -0.0000333000000000, 0.0000321600000000 ] - [ -0.0000427400000000, -0.0000152000000000, -0.0000157600000000 ] - [ 0.0001595900000000, 0.0000510400000000, -0.0001766700000000 ] - [ 0.0000293100000000, -0.0000311800000000, 0.0000322100000000 ] - [ 0.0001686400000000, -0.0000540500000000, 0.0000777000000000 ] - [ 0.0000161600000000, 0.0000948000000000, -0.0000557100000000 ] - [ -0.0000454600000000, -0.0000345600000000, -0.0000331300000000 ] - [ 0.0000409600000000, -0.0000154500000000, 0.0000140100000000 ] - [ -0.0002369000000000, -0.0000503700000000, 0.0001243400000000 ] - [ -0.0000758000000000, -0.0000361700000000, 0.0000425100000000 ]- atom: 1 displacement: [ -0.0022865591917736, 0.0000000000000000, 0.0097350730383760 ] forces: - [ 0.0043248300000000, 0.0000000000000000, -0.0162869000000000 ] - [ -0.0000520200000000, 0.0000000000000000, -0.0039341500000000 ] - [ 0.0000343600000000, 0.0000000000000000, -0.0038520000000000 ] - [ 0.0000228500000000, 0.0000000000000000, -0.0037899200000000 ] - [ 0.0000522600000000, 0.0000000000000000, -0.0032833800000000 ] - [ 0.0000093400000000, 0.0000000000000000, -0.0033016500000000 ] - [ 0.0000281800000000, 0.0000000000000000, -0.0033590600000000 ] - [ 0.0000339500000000, 0.0000000000000000, -0.0033511800000000 ] - [ -0.0000357500000000, -0.0000065700000000, 0.0038465200000000 ] - [ -0.0000085100000000, 0.0000144900000000, 0.0038211200000000 ] - [ -0.0000357500000000, 0.0000065700000000, 0.0038465200000000 ] - [ -0.0000085100000000, -0.0000144900000000, 0.0038211200000000 ] - [ -0.0001271400000000, -0.0001867100000000, 0.0031966900000000 ] - [ 0.0000254800000000, -0.0000355600000000, 0.0031917500000000 ] - [ -0.0001271400000000, 0.0001867100000000, 0.0031966900000000 ] - [ 0.0000254800000000, 0.0000355600000000, 0.0031917500000000 ] - [ -0.0030064000000000, 0.0002287500000000, -0.0362497900000000 ] - [ -0.0030614700000000, 0.0000387100000000, -0.0363546100000000 ] - [ -0.0030064000000000, -0.0002287500000000, -0.0362497900000000 ] - [ -0.0030614700000000, -0.0000387100000000, -0.0363546100000000 ] - [ -0.0030138200000000, -0.0000332300000000, -0.0363427700000000 ] - [ -0.0029958400000000, -0.0000009500000000, -0.0363613400000000 ] - [ -0.0030138200000000, 0.0000332300000000, -0.0363427700000000 ] - [ -0.0029958400000000, 0.0000009500000000, -0.0363613400000000 ] - [ 0.0031223400000000, 0.0000000000000000, 0.0365728800000000 ] - [ 0.0030490200000000, 0.0000000000000000, 0.0363131100000000 ] - [ 0.0030262500000000, 0.0000000000000000, 0.0363409000000000 ] - [ 0.0030142000000000, 0.0000000000000000, 0.0363441000000000 ] - [ 0.0030779500000000, 0.0000000000000000, 0.0374473700000000 ] - [ 0.0029759600000000, 0.0000000000000000, 0.0363016700000000 ] - [ 0.0030299200000000, 0.0000000000000000, 0.0363801700000000 ] - [ 0.0029969600000000, 0.0000000000000000, 0.0363526900000000 ] - [ 0.0332823600000000, 0.0004100800000000, 0.0124461800000000 ] - [ 0.0334248900000000, -0.0000240900000000, 0.0122429500000000 ] - [ 0.0332823600000000, -0.0004100800000000, 0.0124461800000000 ] - [ 0.0334248900000000, 0.0000240900000000, 0.0122429500000000 ] - [ 0.0332601300000000, 0.0000127000000000, 0.0125976900000000 ] - [ 0.0334663200000000, 0.0000753000000000, 0.0122337500000000 ] - [ 0.0332601300000000, -0.0000127000000000, 0.0125976900000000 ] - [ 0.0334663200000000, -0.0000753000000000, 0.0122337500000000 ] - [ -0.0334982500000000, 0.0000000000000000, -0.0117594900000000 ] - [ -0.0337986900000000, 0.0000000000000000, -0.0117616400000000 ] - [ -0.0335539700000000, 0.0000000000000000, -0.0121679200000000 ] - [ -0.0335230800000000, 0.0000000000000000, -0.0122001800000000 ] - [ -0.0339528600000000, 0.0000000000000000, -0.0113642300000000 ] - [ -0.0329196800000000, 0.0000000000000000, -0.0119254300000000 ] - [ -0.0335526100000000, 0.0000000000000000, -0.0122027600000000 ] - [ -0.0334040300000000, 0.0000000000000000, -0.0123072500000000 ] - [ -0.0075372400000000, -0.0004098900000000, -0.0031599600000000 ] - [ -0.0072677900000000, -0.0002606800000000, -0.0031508700000000 ] - [ -0.0075372400000000, 0.0004098900000000, -0.0031599600000000 ] - [ -0.0072677900000000, 0.0002606800000000, -0.0031508700000000 ] - [ -0.0075631700000000, 0.0000573300000000, -0.0036401300000000 ] - [ -0.0076788100000000, 0.0000824300000000, -0.0036120200000000 ] - [ -0.0075631700000000, -0.0000573300000000, -0.0036401300000000 ] - [ -0.0076788100000000, -0.0000824300000000, -0.0036120200000000 ] - [ 0.0075068700000000, 0.0000000000000000, 0.0030990900000000 ] - [ 0.0076749900000000, 0.0000000000000000, 0.0030429700000000 ] - [ 0.0074378500000000, 0.0000000000000000, 0.0031857800000000 ] - [ 0.0073687100000000, 0.0000000000000000, 0.0031723000000000 ] - [ 0.0039918800000000, 0.0000000000000000, 0.0040436000000000 ] - [ 0.0086310200000000, 0.0000000000000000, 0.0035915600000000 ] - [ 0.0077647300000000, 0.0000000000000000, 0.0036052600000000 ] - [ 0.0076489200000000, 0.0000000000000000, 0.0035680600000000 ] - [ -0.0251532600000000, 0.0000000000000000, -0.0098884800000000 ] - [ -0.0283620600000000, 0.0000000000000000, -0.0058482700000000 ] - [ -0.0254662400000000, 0.0000000000000000, -0.0101181500000000 ] - [ -0.0254094800000000, 0.0000000000000000, -0.0100562300000000 ] - [ -0.0254584800000000, 0.0000000000000000, -0.0101165100000000 ] - [ -0.0255170500000000, 0.0000000000000000, -0.0096846900000000 ] - [ -0.0253734400000000, 0.0000000000000000, -0.0100626500000000 ] - [ -0.0254479300000000, 0.0000000000000000, -0.0099872500000000 ] - [ 0.0254039200000000, -0.0000385900000000, 0.0100753100000000 ] - [ 0.0254179700000000, -0.0000504200000000, 0.0101640900000000 ] - [ 0.0254039200000000, 0.0000385900000000, 0.0100753100000000 ] - [ 0.0254179700000000, 0.0000504200000000, 0.0101640900000000 ] - [ 0.0258638200000000, -0.0000487700000000, 0.0100110100000000 ] - [ 0.0253046400000000, 0.0000854900000000, 0.0100160300000000 ] - [ 0.0258638200000000, 0.0000487700000000, 0.0100110100000000 ] - [ 0.0253046400000000, -0.0000854900000000, 0.0100160300000000 ] - [ 0.0177144800000000, 0.0080672400000000, 0.0155225300000000 ] - [ 0.0156728500000000, 0.0085666900000000, 0.0139857800000000 ] - [ 0.0162253000000000, 0.0094619700000000, 0.0147470900000000 ] - [ 0.0162033700000000, 0.0094742300000000, 0.0146975200000000 ] - [ 0.0165582400000000, 0.0096451300000000, 0.0144403000000000 ] - [ 0.0162816600000000, 0.0095921100000000, 0.0146789700000000 ] - [ 0.0161551300000000, 0.0094530800000000, 0.0146890700000000 ] - [ 0.0161316100000000, 0.0095517700000000, 0.0146448400000000 ] - [ -0.0161767100000000, 0.0094649700000000, -0.0146447900000000 ] - [ -0.0161531200000000, 0.0094960000000000, -0.0148357600000000 ] - [ -0.0160765800000000, 0.0094048500000000, -0.0146784600000000 ] - [ -0.0161090200000000, 0.0094084000000000, -0.0146722900000000 ] - [ -0.0169465700000000, 0.0074802900000000, -0.0128320500000000 ] - [ -0.0160735500000000, 0.0093719700000000, -0.0145908100000000 ] - [ -0.0164057100000000, 0.0095038200000000, -0.0148765600000000 ] - [ -0.0162248700000000, 0.0095508000000000, -0.0147471800000000 ] - [ -0.0160765800000000, -0.0094048500000000, -0.0146784600000000 ] - [ -0.0161090200000000, -0.0094084000000000, -0.0146722900000000 ] - [ -0.0161767100000000, -0.0094649700000000, -0.0146447900000000 ] - [ -0.0161531200000000, -0.0094960000000000, -0.0148357600000000 ] - [ -0.0164057100000000, -0.0095038200000000, -0.0148765600000000 ] - [ -0.0162248700000000, -0.0095508000000000, -0.0147471800000000 ] - [ -0.0169465700000000, -0.0074802900000000, -0.0128320500000000 ] - [ -0.0160735500000000, -0.0093719700000000, -0.0145908100000000 ] - [ 0.0177144800000000, -0.0080672400000000, 0.0155225300000000 ] - [ 0.0156728500000000, -0.0085666900000000, 0.0139857800000000 ] - [ 0.0162253000000000, -0.0094619700000000, 0.0147470900000000 ] - [ 0.0162033700000000, -0.0094742300000000, 0.0146975200000000 ] - [ 0.0165582400000000, -0.0096451300000000, 0.0144403000000000 ] - [ 0.0162816600000000, -0.0095921100000000, 0.0146789700000000 ] - [ 0.0161551300000000, -0.0094530800000000, 0.0146890700000000 ] - [ 0.0161316100000000, -0.0095517700000000, 0.0146448400000000 ] - [ -0.0000882700000000, -0.0000908000000000, -0.0001747400000000 ] - [ 0.0001763600000000, -0.0001821200000000, 0.0000382300000000 ] - [ 0.0000122300000000, -0.0000096600000000, 0.0001033300000000 ] - [ -0.0000319400000000, 0.0000021100000000, 0.0000122200000000 ] - [ -0.0001360700000000, 0.0002039900000000, 0.0000711800000000 ] - [ -0.0000582100000000, -0.0001069400000000, 0.0001012500000000 ] - [ 0.0000571300000000, -0.0000560500000000, -0.0000079800000000 ] - [ -0.0000514500000000, -0.0000290600000000, -0.0000193300000000 ] - [ 0.0000122300000000, 0.0000096600000000, 0.0001033300000000 ] - [ -0.0000319400000000, -0.0000021100000000, 0.0000122200000000 ] - [ -0.0000882700000000, 0.0000908000000000, -0.0001747400000000 ] - [ 0.0001763600000000, 0.0001821200000000, 0.0000382300000000 ] - [ 0.0000571300000000, 0.0000560500000000, -0.0000079800000000 ] - [ -0.0000514500000000, 0.0000290600000000, -0.0000193300000000 ] - [ -0.0001360700000000, -0.0002039900000000, 0.0000711800000000 ] - [ -0.0000582100000000, 0.0001069400000000, 0.0001012500000000 ]- atom: 1 displacement: [ 0.0022865591917736, 0.0000000000000000, -0.0097350730383760 ] forces: - [ -0.0041890700000000, 0.0000000000000000, 0.0090925400000000 ] - [ 0.0001053800000000, 0.0000000000000000, -0.0032102100000000 ] - [ 0.0000188600000000, 0.0000000000000000, -0.0032939100000000 ] - [ 0.0000300100000000, 0.0000000000000000, -0.0033554300000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0038611800000000 ] - [ 0.0000433800000000, 0.0000000000000000, -0.0038437000000000 ] - [ 0.0000239200000000, 0.0000000000000000, -0.0037864100000000 ] - [ 0.0000182700000000, 0.0000000000000000, -0.0037927600000000 ] - [ -0.0000160100000000, 0.0000061800000000, 0.0032981800000000 ] - [ -0.0000435100000000, -0.0000142800000000, 0.0033239900000000 ] - [ -0.0000160100000000, -0.0000061800000000, 0.0032981800000000 ] - [ -0.0000435100000000, 0.0000142800000000, 0.0033239900000000 ] - [ 0.0000752300000000, 0.0001872700000000, 0.0039478400000000 ] - [ -0.0000799700000000, 0.0000374600000000, 0.0039522400000000 ] - [ 0.0000752300000000, -0.0001872700000000, 0.0039478400000000 ] - [ -0.0000799700000000, -0.0000374600000000, 0.0039522400000000 ] - [ -0.0030219900000000, -0.0002264700000000, -0.0364402600000000 ] - [ -0.0029666900000000, -0.0000395100000000, -0.0363333100000000 ] - [ -0.0030219900000000, 0.0002264700000000, -0.0364402600000000 ] - [ -0.0029666900000000, 0.0000395100000000, -0.0363333100000000 ] - [ -0.0030122400000000, 0.0000338900000000, -0.0363505600000000 ] - [ -0.0030265600000000, 0.0000004500000000, -0.0363289000000000 ] - [ -0.0030122400000000, -0.0000338900000000, -0.0363505600000000 ] - [ -0.0030265600000000, -0.0000004500000000, -0.0363289000000000 ] - [ 0.0029070400000000, 0.0000000000000000, 0.0361210700000000 ] - [ 0.0029801400000000, 0.0000000000000000, 0.0363854200000000 ] - [ 0.0030009400000000, 0.0000000000000000, 0.0363529200000000 ] - [ 0.0030113000000000, 0.0000000000000000, 0.0363461200000000 ] - [ 0.0029475400000000, 0.0000000000000000, 0.0352811400000000 ] - [ 0.0030487300000000, 0.0000000000000000, 0.0363879300000000 ] - [ 0.0029954200000000, 0.0000000000000000, 0.0363108100000000 ] - [ 0.0030278900000000, 0.0000000000000000, 0.0363370700000000 ] - [ 0.0337170000000000, -0.0004171600000000, 0.0120120700000000 ] - [ 0.0335772400000000, 0.0000209400000000, 0.0122045700000000 ] - [ 0.0337170000000000, 0.0004171600000000, 0.0120120700000000 ] - [ 0.0335772400000000, -0.0000209400000000, 0.0122045700000000 ] - [ 0.0337372800000000, -0.0000123000000000, 0.0118559200000000 ] - [ 0.0335327200000000, -0.0000726000000000, 0.0122186700000000 ] - [ 0.0337372800000000, 0.0000123000000000, 0.0118559200000000 ] - [ 0.0335327200000000, 0.0000726000000000, 0.0122186700000000 ] - [ -0.0335082600000000, 0.0000000000000000, -0.0126984000000000 ] - [ -0.0332099100000000, 0.0000000000000000, -0.0126910300000000 ] - [ -0.0334515100000000, 0.0000000000000000, -0.0122810400000000 ] - [ -0.0334685400000000, 0.0000000000000000, -0.0122499100000000 ] - [ -0.0330628300000000, 0.0000000000000000, -0.0130828300000000 ] - [ -0.0340658300000000, 0.0000000000000000, -0.0125346500000000 ] - [ -0.0334516600000000, 0.0000000000000000, -0.0122472300000000 ] - [ -0.0335935600000000, 0.0000000000000000, -0.0121472800000000 ] - [ -0.0075429100000000, 0.0004061900000000, -0.0036306200000000 ] - [ -0.0078126800000000, 0.0002612000000000, -0.0036340700000000 ] - [ -0.0075429100000000, -0.0004061900000000, -0.0036306200000000 ] - [ -0.0078126800000000, -0.0002612000000000, -0.0036340700000000 ] - [ -0.0075163700000000, -0.0000582300000000, -0.0031453500000000 ] - [ -0.0074023800000000, -0.0000813600000000, -0.0031769800000000 ] - [ -0.0075163700000000, 0.0000582300000000, -0.0031453500000000 ] - [ -0.0074023800000000, 0.0000813600000000, -0.0031769800000000 ] - [ 0.0075738400000000, 0.0000000000000000, 0.0036849200000000 ] - [ 0.0074036300000000, 0.0000000000000000, 0.0037405500000000 ] - [ 0.0076413200000000, 0.0000000000000000, 0.0035997300000000 ] - [ 0.0077124400000000, 0.0000000000000000, 0.0036129500000000 ] - [ 0.0110175900000000, 0.0000000000000000, 0.0027690900000000 ] - [ 0.0064460200000000, 0.0000000000000000, 0.0031882700000000 ] - [ 0.0073153700000000, 0.0000000000000000, 0.0031803800000000 ] - [ 0.0074292800000000, 0.0000000000000000, 0.0032178800000000 ] - [ -0.0256543800000000, 0.0000000000000000, -0.0102344900000000 ] - [ -0.0223202700000000, 0.0000000000000000, -0.0143964100000000 ] - [ -0.0253439500000000, 0.0000000000000000, -0.0100114700000000 ] - [ -0.0253961200000000, 0.0000000000000000, -0.0100627400000000 ] - [ -0.0253505800000000, 0.0000000000000000, -0.0100048400000000 ] - [ -0.0252880200000000, 0.0000000000000000, -0.0104218300000000 ] - [ -0.0254321100000000, 0.0000000000000000, -0.0100617400000000 ] - [ -0.0253585200000000, 0.0000000000000000, -0.0101279800000000 ] - [ 0.0254025300000000, 0.0000389800000000, 0.0100408000000000 ] - [ 0.0253880300000000, 0.0000466100000000, 0.0099595300000000 ] - [ 0.0254025300000000, -0.0000389800000000, 0.0100408000000000 ] - [ 0.0253880300000000, -0.0000466100000000, 0.0099595300000000 ] - [ 0.0249457500000000, 0.0000462800000000, 0.0101124500000000 ] - [ 0.0255021900000000, -0.0000870600000000, 0.0101074200000000 ] - [ 0.0249457500000000, -0.0000462800000000, 0.0101124500000000 ] - [ 0.0255021900000000, 0.0000870600000000, 0.0101074200000000 ] - [ 0.0145893900000000, 0.0109043800000000, 0.0138797600000000 ] - [ 0.0166601500000000, 0.0103866400000000, 0.0154140000000000 ] - [ 0.0161064400000000, 0.0094932100000000, 0.0146526900000000 ] - [ 0.0161284900000000, 0.0094761400000000, 0.0147013600000000 ] - [ 0.0157746500000000, 0.0093065000000000, 0.0149582700000000 ] - [ 0.0160517700000000, 0.0093645100000000, 0.0147222300000000 ] - [ 0.0161765700000000, 0.0094981300000000, 0.0147120100000000 ] - [ 0.0161984000000000, 0.0094029100000000, 0.0147573700000000 ] - [ -0.0161465800000000, 0.0094919100000000, -0.0147616500000000 ] - [ -0.0161784700000000, 0.0094560000000000, -0.0145667700000000 ] - [ -0.0162567000000000, 0.0095439400000000, -0.0147245000000000 ] - [ -0.0162203200000000, 0.0095506100000000, -0.0147237800000000 ] - [ -0.0154288500000000, 0.0114174200000000, -0.0165091800000000 ] - [ -0.0162569100000000, 0.0095881400000000, -0.0148093900000000 ] - [ -0.0159276600000000, 0.0094444700000000, -0.0145265100000000 ] - [ -0.0161015300000000, 0.0094043200000000, -0.0146534100000000 ] - [ -0.0162567000000000, -0.0095439400000000, -0.0147245000000000 ] - [ -0.0162203200000000, -0.0095506100000000, -0.0147237800000000 ] - [ -0.0161465800000000, -0.0094919100000000, -0.0147616500000000 ] - [ -0.0161784700000000, -0.0094560000000000, -0.0145667700000000 ] - [ -0.0159276600000000, -0.0094444700000000, -0.0145265100000000 ] - [ -0.0161015300000000, -0.0094043200000000, -0.0146534100000000 ] - [ -0.0154288500000000, -0.0114174200000000, -0.0165091800000000 ] - [ -0.0162569100000000, -0.0095881400000000, -0.0148093900000000 ] - [ 0.0145893900000000, -0.0109043800000000, 0.0138797600000000 ] - [ 0.0166601500000000, -0.0103866400000000, 0.0154140000000000 ] - [ 0.0161064400000000, -0.0094932100000000, 0.0146526900000000 ] - [ 0.0161284900000000, -0.0094761400000000, 0.0147013600000000 ] - [ 0.0157746500000000, -0.0093065000000000, 0.0149582700000000 ] - [ 0.0160517700000000, -0.0093645100000000, 0.0147222300000000 ] - [ 0.0161765700000000, -0.0094981300000000, 0.0147120100000000 ] - [ 0.0161984000000000, -0.0094029100000000, 0.0147573700000000 ] - [ 0.0000915200000000, 0.0000888200000000, 0.0001697000000000 ] - [ -0.0001852100000000, 0.0001716800000000, -0.0000386300000000 ] - [ -0.0000156500000000, 0.0000066200000000, -0.0001060200000000 ] - [ 0.0000384000000000, 0.0000042700000000, -0.0000158300000000 ] - [ 0.0001322700000000, -0.0002102100000000, -0.0000694900000000 ] - [ 0.0000630300000000, 0.0001074800000000, -0.0000949200000000 ] - [ -0.0000575000000000, 0.0000567200000000, 0.0000106900000000 ] - [ 0.0000510300000000, 0.0000275100000000, 0.0000227200000000 ] - [ -0.0000156500000000, -0.0000066200000000, -0.0001060200000000 ] - [ 0.0000384000000000, -0.0000042700000000, -0.0000158300000000 ] - [ 0.0000915200000000, -0.0000888200000000, 0.0001697000000000 ] - [ -0.0001852100000000, -0.0001716800000000, -0.0000386300000000 ] - [ -0.0000575000000000, -0.0000567200000000, 0.0000106900000000 ] - [ 0.0000510300000000, -0.0000275100000000, 0.0000227200000000 ] - [ 0.0001322700000000, 0.0002102100000000, -0.0000694900000000 ] - [ 0.0000630300000000, -0.0001074800000000, -0.0000949200000000 ]- atom: 17 displacement: [ 0.0099999571116489, 0.0000000000000000, 0.0000292876284936 ] forces: - [ 0.0001480800000000, -0.0000218900000000, -0.0035360900000000 ] - [ 0.0000077300000000, -0.0000596700000000, -0.0036252100000000 ] - [ 0.0001480800000000, 0.0000218900000000, -0.0035360900000000 ] - [ 0.0000077300000000, 0.0000596700000000, -0.0036252100000000 ] - [ 0.0000379500000000, 0.0000120100000000, -0.0035704900000000 ] - [ 0.0000067900000000, -0.0000033300000000, -0.0035617000000000 ] - [ 0.0000379500000000, -0.0000120100000000, -0.0035704900000000 ] - [ 0.0000067900000000, 0.0000033300000000, -0.0035617000000000 ] - [ -0.0002283000000000, 0.0000000000000000, 0.0036399400000000 ] - [ 0.0000529300000000, 0.0000000000000000, 0.0036264300000000 ] - [ -0.0000315200000000, 0.0000000000000000, 0.0035865300000000 ] - [ -0.0000105100000000, 0.0000000000000000, 0.0035798600000000 ] - [ -0.0001936000000000, 0.0000000000000000, 0.0036018500000000 ] - [ -0.0000004900000000, 0.0000000000000000, 0.0035426700000000 ] - [ -0.0000572800000000, 0.0000000000000000, 0.0035837000000000 ] - [ -0.0000063400000000, 0.0000000000000000, 0.0035621100000000 ] - [ -0.0460240100000000, 0.0000000000000000, -0.0602739700000000 ] - [ -0.0026413500000000, 0.0000000000000000, -0.0364741800000000 ] - [ -0.0033878600000000, 0.0000000000000000, -0.0363365300000000 ] - [ -0.0029574800000000, 0.0000000000000000, -0.0363458900000000 ] - [ -0.0030162300000000, 0.0000000000000000, -0.0363367400000000 ] - [ -0.0030042800000000, 0.0000000000000000, -0.0363674600000000 ] - [ -0.0030228300000000, 0.0000000000000000, -0.0363437800000000 ] - [ -0.0030130400000000, 0.0000000000000000, -0.0363473400000000 ] - [ 0.0031453800000000, -0.0000018900000000, 0.0362809000000000 ] - [ 0.0032323700000000, -0.0002549300000000, 0.0365313000000000 ] - [ 0.0031453800000000, 0.0000018900000000, 0.0362809000000000 ] - [ 0.0032323700000000, 0.0002549300000000, 0.0365313000000000 ] - [ 0.0030112400000000, 0.0000029800000000, 0.0363439000000000 ] - [ 0.0029925400000000, -0.0000161300000000, 0.0363586100000000 ] - [ 0.0030112400000000, -0.0000029800000000, 0.0363439000000000 ] - [ 0.0029925400000000, 0.0000161300000000, 0.0363586100000000 ] - [ 0.0355887600000000, 0.0000000000000000, 0.0125543500000000 ] - [ 0.0561909800000000, 0.0000000000000000, 0.0102955500000000 ] - [ 0.0335090500000000, 0.0000000000000000, 0.0120790000000000 ] - [ 0.0335610400000000, 0.0000000000000000, 0.0122407000000000 ] - [ 0.0334807100000000, 0.0000000000000000, 0.0122312800000000 ] - [ 0.0334459300000000, 0.0000000000000000, 0.0122782800000000 ] - [ 0.0334940100000000, 0.0000000000000000, 0.0122303500000000 ] - [ 0.0334934100000000, 0.0000000000000000, 0.0122198800000000 ] - [ -0.0335739500000000, 0.0004549300000000, -0.0125842300000000 ] - [ -0.0336395300000000, 0.0004240800000000, -0.0123166900000000 ] - [ -0.0335739500000000, -0.0004549300000000, -0.0125842300000000 ] - [ -0.0336395300000000, -0.0004240800000000, -0.0123166900000000 ] - [ -0.0335013300000000, -0.0000604200000000, -0.0122022000000000 ] - [ -0.0334943500000000, 0.0000020600000000, -0.0122245400000000 ] - [ -0.0335013300000000, 0.0000604200000000, -0.0122022000000000 ] - [ -0.0334943500000000, -0.0000020600000000, -0.0122245400000000 ] - [ -0.0054636000000000, 0.0000000000000000, -0.0017490800000000 ] - [ -0.0074295100000000, 0.0000000000000000, -0.0056088000000000 ] - [ -0.0076379500000000, 0.0000000000000000, -0.0033840900000000 ] - [ -0.0075518300000000, 0.0000000000000000, -0.0033846600000000 ] - [ -0.0075092500000000, 0.0000000000000000, -0.0033837500000000 ] - [ -0.0074795900000000, 0.0000000000000000, -0.0035552500000000 ] - [ -0.0075324900000000, 0.0000000000000000, -0.0033943600000000 ] - [ -0.0075497600000000, 0.0000000000000000, -0.0034024400000000 ] - [ 0.0075145900000000, -0.0000282100000000, 0.0035116000000000 ] - [ 0.0079790400000000, -0.0002913400000000, 0.0036521000000000 ] - [ 0.0075145900000000, 0.0000282100000000, 0.0035116000000000 ] - [ 0.0079790400000000, 0.0002913400000000, 0.0036521000000000 ] - [ 0.0074893100000000, 0.0001363900000000, 0.0033691900000000 ] - [ 0.0075211600000000, 0.0000209800000000, 0.0033937100000000 ] - [ 0.0074893100000000, -0.0001363900000000, 0.0033691900000000 ] - [ 0.0075211600000000, -0.0000209800000000, 0.0033937100000000 ] - [ -0.0275613000000000, 0.0008205300000000, -0.0112097900000000 ] - [ -0.0254020100000000, -0.0000063600000000, -0.0098700100000000 ] - [ -0.0275613000000000, -0.0008205300000000, -0.0112097900000000 ] - [ -0.0254020100000000, 0.0000063600000000, -0.0098700100000000 ] - [ -0.0253933400000000, 0.0000012100000000, -0.0101040000000000 ] - [ -0.0254083800000000, 0.0000096600000000, -0.0100635900000000 ] - [ -0.0253933400000000, -0.0000012100000000, -0.0101040000000000 ] - [ -0.0254083800000000, -0.0000096600000000, -0.0100635900000000 ] - [ 0.0251219300000000, 0.0000000000000000, 0.0101937400000000 ] - [ 0.0268072200000000, 0.0000000000000000, 0.0180013400000000 ] - [ 0.0253744000000000, 0.0000000000000000, 0.0101081800000000 ] - [ 0.0253402100000000, 0.0000000000000000, 0.0098414900000000 ] - [ 0.0253659800000000, 0.0000000000000000, 0.0100926000000000 ] - [ 0.0253907500000000, 0.0000000000000000, 0.0100203400000000 ] - [ 0.0253865500000000, 0.0000000000000000, 0.0100628600000000 ] - [ 0.0254070500000000, 0.0000000000000000, 0.0100437800000000 ] - [ 0.0167368900000000, 0.0090386600000000, 0.0150508800000000 ] - [ 0.0161198000000000, 0.0094909800000000, 0.0146399000000000 ] - [ 0.0247511500000000, -0.0055120600000000, 0.0237585300000000 ] - [ 0.0165084600000000, 0.0095511600000000, 0.0144034000000000 ] - [ 0.0161695900000000, 0.0094803200000000, 0.0147065900000000 ] - [ 0.0161639400000000, 0.0094842700000000, 0.0146887700000000 ] - [ 0.0161649200000000, 0.0094751500000000, 0.0146864600000000 ] - [ 0.0161724900000000, 0.0095115100000000, 0.0147128600000000 ] - [ -0.0160395700000000, 0.0096269700000000, -0.0149030500000000 ] - [ -0.0160759900000000, 0.0090922200000000, -0.0138913700000000 ] - [ -0.0162186000000000, 0.0094125600000000, -0.0146881000000000 ] - [ -0.0162532500000000, 0.0093497200000000, -0.0147819100000000 ] - [ -0.0161284200000000, 0.0094347600000000, -0.0147024100000000 ] - [ -0.0161788100000000, 0.0095121000000000, -0.0146375300000000 ] - [ -0.0161547800000000, 0.0094605600000000, -0.0146956300000000 ] - [ -0.0161761800000000, 0.0094766400000000, -0.0146982500000000 ] - [ -0.0160395700000000, -0.0096269700000000, -0.0149030500000000 ] - [ -0.0160759900000000, -0.0090922200000000, -0.0138913700000000 ] - [ -0.0162186000000000, -0.0094125600000000, -0.0146881000000000 ] - [ -0.0162532500000000, -0.0093497200000000, -0.0147819100000000 ] - [ -0.0161284200000000, -0.0094347600000000, -0.0147024100000000 ] - [ -0.0161788100000000, -0.0095121000000000, -0.0146375300000000 ] - [ -0.0161547800000000, -0.0094605600000000, -0.0146956300000000 ] - [ -0.0161761800000000, -0.0094766400000000, -0.0146982500000000 ] - [ 0.0247511500000000, 0.0055120600000000, 0.0237585300000000 ] - [ 0.0165084600000000, -0.0095511600000000, 0.0144034000000000 ] - [ 0.0167368900000000, -0.0090386600000000, 0.0150508800000000 ] - [ 0.0161198000000000, -0.0094909800000000, 0.0146399000000000 ] - [ 0.0161649200000000, -0.0094751500000000, 0.0146864600000000 ] - [ 0.0161724900000000, -0.0095115100000000, 0.0147128600000000 ] - [ 0.0161695900000000, -0.0094803200000000, 0.0147065900000000 ] - [ 0.0161639400000000, -0.0094842700000000, 0.0146887700000000 ] - [ 0.0003212900000000, -0.0009180100000000, -0.0004865300000000 ] - [ -0.0005579700000000, -0.0012121600000000, 0.0010217200000000 ] - [ 0.0000728600000000, -0.0000554500000000, -0.0000133000000000 ] - [ -0.0001105500000000, -0.0000775200000000, 0.0000034400000000 ] - [ -0.0000230000000000, -0.0000068600000000, 0.0000183700000000 ] - [ -0.0000051900000000, 0.0000091000000000, -0.0000155700000000 ] - [ 0.0000012200000000, 0.0000090000000000, -0.0000126200000000 ] - [ -0.0000031900000000, -0.0000014600000000, -0.0000016400000000 ] - [ 0.0003212900000000, 0.0009180100000000, -0.0004865300000000 ] - [ -0.0005579700000000, 0.0012121600000000, 0.0010217200000000 ] - [ 0.0000728600000000, 0.0000554500000000, -0.0000133000000000 ] - [ -0.0001105500000000, 0.0000775200000000, 0.0000034400000000 ] - [ -0.0000230000000000, 0.0000068600000000, 0.0000183700000000 ] - [ -0.0000051900000000, -0.0000091000000000, -0.0000155700000000 ] - [ 0.0000012200000000, -0.0000090000000000, -0.0000126200000000 ] - [ -0.0000031900000000, 0.0000014600000000, -0.0000016400000000 ]- atom: 17 displacement: [ -0.0099999571116489, 0.0000000000000000, -0.0000292876284936 ] forces: - [ -0.0001062200000000, 0.0000211600000000, -0.0036093200000000 ] - [ 0.0000377000000000, 0.0000577700000000, -0.0035160500000000 ] - [ -0.0001062200000000, -0.0000211600000000, -0.0036093200000000 ] - [ 0.0000377000000000, -0.0000577700000000, -0.0035160500000000 ] - [ 0.0000065200000000, -0.0000119000000000, -0.0035727600000000 ] - [ 0.0000388400000000, 0.0000027900000000, -0.0035812700000000 ] - [ 0.0000065200000000, 0.0000119000000000, -0.0035727600000000 ] - [ 0.0000388400000000, -0.0000027900000000, -0.0035812700000000 ] - [ 0.0001729000000000, 0.0000000000000000, 0.0035076000000000 ] - [ -0.0001070700000000, 0.0000000000000000, 0.0035187400000000 ] - [ -0.0000211000000000, 0.0000000000000000, 0.0035602300000000 ] - [ -0.0000418000000000, 0.0000000000000000, 0.0035667100000000 ] - [ 0.0001391000000000, 0.0000000000000000, 0.0035375900000000 ] - [ -0.0000473700000000, 0.0000000000000000, 0.0036050200000000 ] - [ 0.0000054900000000, 0.0000000000000000, 0.0035637300000000 ] - [ -0.0000467700000000, 0.0000000000000000, 0.0035839400000000 ] - [ 0.0417673000000000, 0.0000000000000000, -0.0131190000000000 ] - [ -0.0033853400000000, 0.0000000000000000, -0.0362183900000000 ] - [ -0.0026375100000000, 0.0000000000000000, -0.0363474200000000 ] - [ -0.0030690900000000, 0.0000000000000000, -0.0363416300000000 ] - [ -0.0030112000000000, 0.0000000000000000, -0.0363457300000000 ] - [ -0.0030227400000000, 0.0000000000000000, -0.0363216900000000 ] - [ -0.0030058200000000, 0.0000000000000000, -0.0363504200000000 ] - [ -0.0030143200000000, 0.0000000000000000, -0.0363417900000000 ] - [ 0.0028738800000000, 0.0000015300000000, 0.0364085700000000 ] - [ 0.0027887500000000, 0.0002557100000000, 0.0361613000000000 ] - [ 0.0028738800000000, -0.0000015300000000, 0.0364085700000000 ] - [ 0.0027887500000000, -0.0002557100000000, 0.0361613000000000 ] - [ 0.0030085300000000, -0.0000032000000000, 0.0363482500000000 ] - [ 0.0030254900000000, 0.0000156800000000, 0.0363333800000000 ] - [ 0.0030085300000000, 0.0000032000000000, 0.0363482500000000 ] - [ 0.0030254900000000, -0.0000156800000000, 0.0363333800000000 ] - [ 0.0314163900000000, 0.0000000000000000, 0.0118971100000000 ] - [ 0.0092908300000000, 0.0000000000000000, 0.0142565900000000 ] - [ 0.0334806500000000, 0.0000000000000000, 0.0123796800000000 ] - [ 0.0334286200000000, 0.0000000000000000, 0.0122184800000000 ] - [ 0.0335181900000000, 0.0000000000000000, 0.0122240600000000 ] - [ 0.0335508800000000, 0.0000000000000000, 0.0121781300000000 ] - [ 0.0335077200000000, 0.0000000000000000, 0.0122239800000000 ] - [ 0.0334947100000000, 0.0000000000000000, 0.0122365500000000 ] - [ -0.0334295300000000, -0.0004535100000000, -0.0118695000000000 ] - [ -0.0333601900000000, -0.0004209800000000, -0.0121340100000000 ] - [ -0.0334295300000000, 0.0004535100000000, -0.0118695000000000 ] - [ -0.0333601900000000, 0.0004209800000000, -0.0121340100000000 ] - [ -0.0335024500000000, 0.0000602600000000, -0.0122518000000000 ] - [ -0.0335003100000000, -0.0000011800000000, -0.0122294000000000 ] - [ -0.0335024500000000, -0.0000602600000000, -0.0122518000000000 ] - [ -0.0335003100000000, 0.0000011800000000, -0.0122294000000000 ] - [ -0.0096101700000000, 0.0000000000000000, -0.0050214500000000 ] - [ -0.0077047100000000, 0.0000000000000000, -0.0011423400000000 ] - [ -0.0074416600000000, 0.0000000000000000, -0.0034026200000000 ] - [ -0.0075307300000000, 0.0000000000000000, -0.0034027900000000 ] - [ -0.0075714100000000, 0.0000000000000000, -0.0033994500000000 ] - [ -0.0076014500000000, 0.0000000000000000, -0.0032288100000000 ] - [ -0.0075480200000000, 0.0000000000000000, -0.0033881900000000 ] - [ -0.0075312400000000, 0.0000000000000000, -0.0033824300000000 ] - [ 0.0075584900000000, 0.0000292100000000, 0.0032765400000000 ] - [ 0.0071014600000000, 0.0002810200000000, 0.0031401200000000 ] - [ 0.0075584900000000, -0.0000292100000000, 0.0032765400000000 ] - [ 0.0071014600000000, -0.0002810200000000, 0.0031401200000000 ] - [ 0.0075844600000000, -0.0001363900000000, 0.0034211800000000 ] - [ 0.0075552300000000, -0.0000203700000000, 0.0034007300000000 ] - [ 0.0075844600000000, 0.0001363900000000, 0.0034211800000000 ] - [ 0.0075552300000000, 0.0000203700000000, 0.0034007300000000 ] - [ -0.0232493600000000, -0.0008444700000000, -0.0089107100000000 ] - [ -0.0254077100000000, 0.0000070400000000, -0.0102380100000000 ] - [ -0.0232493600000000, 0.0008444700000000, -0.0089107100000000 ] - [ -0.0254077100000000, -0.0000070400000000, -0.0102380100000000 ] - [ -0.0254188900000000, -0.0000017900000000, -0.0100139500000000 ] - [ -0.0254030800000000, -0.0000096500000000, -0.0100476200000000 ] - [ -0.0254188900000000, 0.0000017900000000, -0.0100139500000000 ] - [ -0.0254030800000000, 0.0000096500000000, -0.0100476200000000 ] - [ 0.0256830200000000, 0.0000000000000000, 0.0099267500000000 ] - [ 0.0240692700000000, 0.0000000000000000, 0.0020759600000000 ] - [ 0.0254272600000000, 0.0000000000000000, 0.0100071500000000 ] - [ 0.0254616300000000, 0.0000000000000000, 0.0102707100000000 ] - [ 0.0254372700000000, 0.0000000000000000, 0.0100313000000000 ] - [ 0.0254138100000000, 0.0000000000000000, 0.0100982800000000 ] - [ 0.0254179900000000, 0.0000000000000000, 0.0100632000000000 ] - [ 0.0253958000000000, 0.0000000000000000, 0.0100694300000000 ] - [ 0.0155928700000000, 0.0099074900000000, 0.0143517800000000 ] - [ 0.0162085000000000, 0.0094581100000000, 0.0147677300000000 ] - [ 0.0076362800000000, 0.0241062600000000, 0.0058446800000000 ] - [ 0.0158245200000000, 0.0093958700000000, 0.0150018400000000 ] - [ 0.0161600100000000, 0.0094643800000000, 0.0147019200000000 ] - [ 0.0161616600000000, 0.0094706500000000, 0.0147149200000000 ] - [ 0.0161624300000000, 0.0094758400000000, 0.0147184300000000 ] - [ 0.0161534000000000, 0.0094422500000000, 0.0146936000000000 ] - [ -0.0162922100000000, 0.0093216500000000, -0.0145083300000000 ] - [ -0.0162424200000000, 0.0098606000000000, -0.0155173800000000 ] - [ -0.0161171700000000, 0.0095312900000000, -0.0147157300000000 ] - [ -0.0160805500000000, 0.0095955200000000, -0.0146240500000000 ] - [ -0.0162093400000000, 0.0095121600000000, -0.0147003700000000 ] - [ -0.0161571900000000, 0.0094421800000000, -0.0147612400000000 ] - [ -0.0161838100000000, 0.0094865200000000, -0.0147063500000000 ] - [ -0.0161605500000000, 0.0094780400000000, -0.0147009200000000 ] - [ -0.0162922100000000, -0.0093216500000000, -0.0145083300000000 ] - [ -0.0162424200000000, -0.0098606000000000, -0.0155173800000000 ] - [ -0.0161171700000000, -0.0095312900000000, -0.0147157300000000 ] - [ -0.0160805500000000, -0.0095955200000000, -0.0146240500000000 ] - [ -0.0162093400000000, -0.0095121600000000, -0.0147003700000000 ] - [ -0.0161571900000000, -0.0094421800000000, -0.0147612400000000 ] - [ -0.0161838100000000, -0.0094865200000000, -0.0147063500000000 ] - [ -0.0161605500000000, -0.0094780400000000, -0.0147009200000000 ] - [ 0.0076362800000000, -0.0241062600000000, 0.0058446800000000 ] - [ 0.0158245200000000, -0.0093958700000000, 0.0150018400000000 ] - [ 0.0155928700000000, -0.0099074900000000, 0.0143517800000000 ] - [ 0.0162085000000000, -0.0094581100000000, 0.0147677300000000 ] - [ 0.0161624300000000, -0.0094758400000000, 0.0147184300000000 ] - [ 0.0161534000000000, -0.0094422500000000, 0.0146936000000000 ] - [ 0.0161600100000000, -0.0094643800000000, 0.0147019200000000 ] - [ 0.0161616600000000, -0.0094706500000000, 0.0147149200000000 ] - [ -0.0002874500000000, 0.0009292000000000, 0.0004770300000000 ] - [ 0.0005251900000000, 0.0012048100000000, -0.0010075700000000 ] - [ -0.0000795200000000, 0.0000504400000000, 0.0000156700000000 ] - [ 0.0001007100000000, 0.0000711400000000, -0.0000019200000000 ] - [ 0.0000129700000000, 0.0000009800000000, -0.0000158700000000 ] - [ 0.0000057400000000, -0.0000049100000000, 0.0000167700000000 ] - [ -0.0000022300000000, -0.0000076700000000, 0.0000140100000000 ] - [ 0.0000018600000000, 0.0000025000000000, 0.0000023100000000 ] - [ -0.0002874500000000, -0.0009292000000000, 0.0004770300000000 ] - [ 0.0005251900000000, -0.0012048100000000, -0.0010075700000000 ] - [ -0.0000795200000000, -0.0000504400000000, 0.0000156700000000 ] - [ 0.0001007100000000, -0.0000711400000000, -0.0000019200000000 ] - [ 0.0000129700000000, -0.0000009800000000, -0.0000158700000000 ] - [ 0.0000057400000000, 0.0000049100000000, 0.0000167700000000 ] - [ -0.0000022300000000, 0.0000076700000000, 0.0000140100000000 ] - [ 0.0000018600000000, -0.0000025000000000, 0.0000023100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003271500000000, 0.0001827600000000, -0.0032726900000000 ] - [ -0.0000264600000000, 0.0000347100000000, -0.0035474900000000 ] - [ -0.0002784300000000, 0.0001833100000000, -0.0038827000000000 ] - [ 0.0000834400000000, 0.0000328800000000, -0.0036023600000000 ] - [ 0.0000528100000000, 0.0000115800000000, -0.0036014500000000 ] - [ -0.0000027000000000, -0.0000166500000000, -0.0035832500000000 ] - [ -0.0000015700000000, 0.0000128800000000, -0.0035453900000000 ] - [ 0.0000608700000000, -0.0000188300000000, -0.0035661100000000 ] - [ -0.0000248400000000, -0.0000506400000000, 0.0035733100000000 ] - [ -0.0000292400000000, 0.0000500600000000, 0.0035714200000000 ] - [ -0.0000264200000000, 0.0000359900000000, 0.0035737400000000 ] - [ -0.0000262600000000, 0.0000081700000000, 0.0035729400000000 ] - [ -0.0000268400000000, -0.0004859900000000, 0.0035711100000000 ] - [ -0.0000275100000000, -0.0000439800000000, 0.0035720100000000 ] - [ -0.0000257400000000, 0.0000331200000000, 0.0035699800000000 ] - [ -0.0000270100000000, 0.0000141200000000, 0.0035715500000000 ] - [ -0.0038699300000000, -0.0634525700000000, -0.0370633000000000 ] - [ -0.0030157400000000, -0.0001037700000000, -0.0363487500000000 ] - [ -0.0030111400000000, 0.0006247600000000, -0.0363532200000000 ] - [ -0.0030156700000000, -0.0000023500000000, -0.0363486900000000 ] - [ -0.0030131200000000, -0.0000205200000000, -0.0363461400000000 ] - [ -0.0030130900000000, -0.0000147900000000, -0.0363475300000000 ] - [ -0.0030118800000000, -0.0000007300000000, -0.0363487700000000 ] - [ -0.0030123200000000, -0.0000018400000000, -0.0363469000000000 ] - [ 0.0030118700000000, -0.0000022900000000, 0.0363365000000000 ] - [ 0.0027558700000000, -0.0000193500000000, 0.0362959900000000 ] - [ 0.0030149400000000, -0.0000023400000000, 0.0363594700000000 ] - [ 0.0032678100000000, -0.0000315100000000, 0.0363903100000000 ] - [ 0.0030148800000000, 0.0000044100000000, 0.0363369100000000 ] - [ 0.0029979600000000, 0.0000026500000000, 0.0363488700000000 ] - [ 0.0030102000000000, 0.0000049500000000, 0.0363552600000000 ] - [ 0.0030289500000000, 0.0000019800000000, 0.0363435000000000 ] - [ 0.0335052600000000, -0.0007868200000000, 0.0122277900000000 ] - [ 0.0335132500000000, 0.0013560600000000, 0.0122357100000000 ] - [ 0.0335061100000000, 0.0000359800000000, 0.0122286800000000 ] - [ 0.0335012000000000, 0.0000092600000000, 0.0122247500000000 ] - [ 0.0335048200000000, 0.0000208000000000, 0.0122246900000000 ] - [ 0.0335004100000000, 0.0000381400000000, 0.0122246000000000 ] - [ 0.0335080600000000, -0.0000204600000000, 0.0122247400000000 ] - [ 0.0335044400000000, -0.0000147800000000, 0.0122248500000000 ] - [ -0.0335147800000000, 0.0006789300000000, -0.0126866400000000 ] - [ -0.0333676200000000, -0.0000020400000000, -0.0123114100000000 ] - [ -0.0335005200000000, 0.0006753400000000, -0.0117607000000000 ] - [ -0.0336364900000000, -0.0000049700000000, -0.0121344800000000 ] - [ -0.0335034900000000, -0.0001088500000000, -0.0121689100000000 ] - [ -0.0335199100000000, -0.0000068100000000, -0.0121926900000000 ] - [ -0.0334970900000000, -0.0001093200000000, -0.0122846600000000 ] - [ -0.0334823800000000, -0.0000054800000000, -0.0122614700000000 ] - [ -0.0075489900000000, -0.0002402100000000, -0.0033968200000000 ] - [ -0.0075288900000000, 0.0002112800000000, -0.0034043000000000 ] - [ -0.0075346100000000, -0.0001421900000000, -0.0033897000000000 ] - [ -0.0075404900000000, -0.0000739900000000, -0.0033913000000000 ] - [ -0.0075393600000000, 0.0000320500000000, -0.0033919000000000 ] - [ -0.0075409400000000, 0.0000008000000000, -0.0033927100000000 ] - [ -0.0075384900000000, -0.0000234400000000, -0.0033917400000000 ] - [ -0.0075409000000000, 0.0000009700000000, -0.0033932700000000 ] - [ 0.0074919800000000, -0.0000489800000000, 0.0034627400000000 ] - [ 0.0073609400000000, 0.0000018600000000, 0.0035031200000000 ] - [ 0.0075856700000000, -0.0000493700000000, 0.0033104700000000 ] - [ 0.0077356800000000, 0.0000291700000000, 0.0032865600000000 ] - [ 0.0074196600000000, 0.0001793500000000, 0.0032999100000000 ] - [ 0.0074818700000000, -0.0000000600000000, 0.0033178400000000 ] - [ 0.0076631900000000, 0.0001812900000000, 0.0034812600000000 ] - [ 0.0076005800000000, 0.0000009200000000, 0.0034659600000000 ] - [ -0.0268481600000000, 0.0038784900000000, -0.0103737400000000 ] - [ -0.0254009800000000, -0.0001146700000000, -0.0099374800000000 ] - [ -0.0239242300000000, 0.0038396400000000, -0.0097177600000000 ] - [ -0.0254062600000000, -0.0001127000000000, -0.0101808500000000 ] - [ -0.0253999400000000, 0.0000052000000000, -0.0101207200000000 ] - [ -0.0254154000000000, 0.0000035300000000, -0.0100526200000000 ] - [ -0.0254073100000000, 0.0000049000000000, -0.0099984500000000 ] - [ -0.0253933500000000, 0.0000039800000000, -0.0100720300000000 ] - [ 0.0254065100000000, 0.0000890400000000, 0.0100662800000000 ] - [ 0.0254183300000000, 0.0018039600000000, 0.0100754600000000 ] - [ 0.0254058400000000, -0.0000426000000000, 0.0100638500000000 ] - [ 0.0254039500000000, 0.0001496700000000, 0.0100595900000000 ] - [ 0.0254053800000000, 0.0000526500000000, 0.0100622600000000 ] - [ 0.0254042700000000, 0.0000048500000000, 0.0100584700000000 ] - [ 0.0254059700000000, -0.0000422000000000, 0.0100655900000000 ] - [ 0.0254032600000000, -0.0000138600000000, 0.0100630800000000 ] - [ 0.0161480400000000, 0.0094185100000000, 0.0151442700000000 ] - [ 0.0162330200000000, 0.0095523900000000, 0.0147236700000000 ] - [ 0.0029148000000000, 0.0357174300000000, 0.0004946800000000 ] - [ 0.0162380800000000, 0.0096032500000000, 0.0149037100000000 ] - [ 0.0161900700000000, 0.0095109900000000, 0.0147152300000000 ] - [ 0.0161784800000000, 0.0094813900000000, 0.0147040400000000 ] - [ 0.0161348000000000, 0.0094435800000000, 0.0146908300000000 ] - [ 0.0161448600000000, 0.0094700100000000, 0.0146879100000000 ] - [ -0.0160677700000000, 0.0093457600000000, -0.0148350500000000 ] - [ -0.0163474900000000, 0.0093339400000000, -0.0163409300000000 ] - [ -0.0162113000000000, 0.0095657700000000, -0.0147274100000000 ] - [ -0.0162307000000000, 0.0091941200000000, -0.0149009400000000 ] - [ -0.0160705800000000, 0.0093977900000000, -0.0146607600000000 ] - [ -0.0161435700000000, 0.0094482100000000, -0.0146738300000000 ] - [ -0.0162354200000000, 0.0095376300000000, -0.0147345100000000 ] - [ -0.0161893100000000, 0.0094997200000000, -0.0147121900000000 ] - [ -0.0162565600000000, -0.0095963000000000, -0.0145856000000000 ] - [ -0.0159782300000000, -0.0096422400000000, -0.0130634300000000 ] - [ -0.0161190100000000, -0.0093779700000000, -0.0146861700000000 ] - [ -0.0160883700000000, -0.0097586500000000, -0.0144993800000000 ] - [ -0.0162618500000000, -0.0095557300000000, -0.0147446000000000 ] - [ -0.0161907700000000, -0.0095019200000000, -0.0147341100000000 ] - [ -0.0160973600000000, -0.0094169600000000, -0.0146705200000000 ] - [ -0.0161450400000000, -0.0094513900000000, -0.0146932200000000 ] - [ 0.0301875000000000, 0.0180935500000000, 0.0297096100000000 ] - [ 0.0160793200000000, -0.0093595000000000, 0.0144915800000000 ] - [ 0.0161714600000000, -0.0095628100000000, 0.0142545800000000 ] - [ 0.0160953700000000, -0.0094123600000000, 0.0146775500000000 ] - [ 0.0161993400000000, -0.0095061100000000, 0.0147125800000000 ] - [ 0.0161868100000000, -0.0094875800000000, 0.0147113800000000 ] - [ 0.0161374100000000, -0.0094446600000000, 0.0146839500000000 ] - [ 0.0161495300000000, -0.0094835400000000, 0.0146932100000000 ] - [ 0.0006167600000000, -0.0001413200000000, -0.0007548300000000 ] - [ -0.0004346600000000, -0.0003364400000000, 0.0004180200000000 ] - [ 0.0000109500000000, -0.0001475900000000, 0.0000152900000000 ] - [ -0.0000848600000000, -0.0000169300000000, -0.0000274200000000 ] - [ -0.0000224200000000, 0.0000024900000000, 0.0000320600000000 ] - [ 0.0000191500000000, -0.0000084700000000, -0.0000112500000000 ] - [ -0.0000031200000000, -0.0000175900000000, 0.0000257900000000 ] - [ -0.0000134500000000, -0.0000092500000000, 0.0000038800000000 ] - [ -0.0006015800000000, -0.0001579100000000, 0.0007381900000000 ] - [ 0.0004292200000000, -0.0003311200000000, -0.0004168600000000 ] - [ -0.0000142600000000, -0.0001478900000000, -0.0000152100000000 ] - [ 0.0000798500000000, -0.0000112400000000, 0.0000233500000000 ] - [ 0.0000214900000000, 0.0000039000000000, -0.0000332200000000 ] - [ -0.0000197900000000, -0.0000076900000000, 0.0000103800000000 ] - [ 0.0000036900000000, -0.0000177900000000, -0.0000279100000000 ] - [ 0.0000105700000000, -0.0000060500000000, -0.0000064200000000 ]- atom: 17 displacement: [ -0.0022865591917736, 0.0000000000000000, 0.0097350730383760 ] forces: - [ 0.0000127500000000, -0.0000784400000000, -0.0034857200000000 ] - [ 0.0000334100000000, 0.0000650600000000, -0.0035735300000000 ] - [ 0.0000127500000000, 0.0000784400000000, -0.0034857200000000 ] - [ 0.0000334100000000, -0.0000650600000000, -0.0035735300000000 ] - [ -0.0000368200000000, -0.0000321100000000, -0.0035878100000000 ] - [ 0.0000841300000000, -0.0000169600000000, -0.0035838000000000 ] - [ -0.0000368200000000, 0.0000321100000000, -0.0035878100000000 ] - [ 0.0000841300000000, 0.0000169600000000, -0.0035838000000000 ] - [ -0.0002521900000000, 0.0000000000000000, 0.0037232000000000 ] - [ -0.0000912200000000, 0.0000000000000000, 0.0035138900000000 ] - [ -0.0000286300000000, 0.0000000000000000, 0.0035643300000000 ] - [ -0.0000193300000000, 0.0000000000000000, 0.0035744300000000 ] - [ 0.0001231300000000, 0.0000000000000000, 0.0046959600000000 ] - [ -0.0001672000000000, 0.0000000000000000, 0.0035075800000000 ] - [ -0.0000401800000000, 0.0000000000000000, 0.0036033300000000 ] - [ -0.0000193600000000, 0.0000000000000000, 0.0035873000000000 ] - [ -0.0155738700000000, 0.0000000000000000, -0.0811686100000000 ] - [ -0.0032249600000000, 0.0000000000000000, -0.0361989900000000 ] - [ -0.0029267800000000, 0.0000000000000000, -0.0367814400000000 ] - [ -0.0030335800000000, 0.0000000000000000, -0.0363452800000000 ] - [ -0.0030055500000000, 0.0000000000000000, -0.0363230500000000 ] - [ -0.0030409700000000, 0.0000000000000000, -0.0363622600000000 ] - [ -0.0030105000000000, 0.0000000000000000, -0.0363502500000000 ] - [ -0.0030175000000000, 0.0000000000000000, -0.0363505800000000 ] - [ 0.0029234800000000, -0.0000085000000000, 0.0364011500000000 ] - [ 0.0031441900000000, 0.0000119800000000, 0.0365368200000000 ] - [ 0.0029234800000000, 0.0000085000000000, 0.0364011500000000 ] - [ 0.0031441900000000, -0.0000119800000000, 0.0365368200000000 ] - [ 0.0030135800000000, -0.0000089000000000, 0.0363329700000000 ] - [ 0.0030331600000000, 0.0000072300000000, 0.0363425300000000 ] - [ 0.0030135800000000, 0.0000089000000000, 0.0363329700000000 ] - [ 0.0030331600000000, -0.0000072300000000, 0.0363425300000000 ] - [ 0.0330673200000000, 0.0000000000000000, 0.0124600400000000 ] - [ 0.0291061700000000, 0.0000000000000000, 0.0128080300000000 ] - [ 0.0336085600000000, 0.0000000000000000, 0.0122394000000000 ] - [ 0.0334170300000000, 0.0000000000000000, 0.0122258200000000 ] - [ 0.0335141800000000, 0.0000000000000000, 0.0122106000000000 ] - [ 0.0332293400000000, 0.0000000000000000, 0.0123516300000000 ] - [ 0.0335052600000000, 0.0000000000000000, 0.0122104700000000 ] - [ 0.0335108000000000, 0.0000000000000000, 0.0122166400000000 ] - [ -0.0336432900000000, -0.0003703500000000, -0.0120914600000000 ] - [ -0.0334898800000000, 0.0000076500000000, -0.0123592900000000 ] - [ -0.0336432900000000, 0.0003703500000000, -0.0120914600000000 ] - [ -0.0334898800000000, -0.0000076500000000, -0.0123592900000000 ] - [ -0.0335012600000000, 0.0000368000000000, -0.0122383000000000 ] - [ -0.0335305300000000, 0.0000302100000000, -0.0122192900000000 ] - [ -0.0335012600000000, -0.0000368000000000, -0.0122383000000000 ] - [ -0.0335305300000000, -0.0000302100000000, -0.0122192900000000 ] - [ -0.0056620300000000, 0.0000000000000000, -0.0026425900000000 ] - [ -0.0073110200000000, 0.0000000000000000, -0.0041743100000000 ] - [ -0.0077201400000000, 0.0000000000000000, -0.0034955000000000 ] - [ -0.0075224100000000, 0.0000000000000000, -0.0033906400000000 ] - [ -0.0075302300000000, 0.0000000000000000, -0.0034310600000000 ] - [ -0.0073438000000000, 0.0000000000000000, -0.0035444600000000 ] - [ -0.0075157400000000, 0.0000000000000000, -0.0033654800000000 ] - [ -0.0075444700000000, 0.0000000000000000, -0.0033695700000000 ] - [ 0.0076293500000000, 0.0000975500000000, 0.0033438200000000 ] - [ 0.0077416800000000, -0.0003018200000000, 0.0038326400000000 ] - [ 0.0076293500000000, -0.0000975500000000, 0.0033438200000000 ] - [ 0.0077416800000000, 0.0003018200000000, 0.0038326400000000 ] - [ 0.0075267900000000, -0.0000643300000000, 0.0034167700000000 ] - [ 0.0075419200000000, 0.0000060900000000, 0.0033920700000000 ] - [ 0.0075267900000000, 0.0000643300000000, 0.0034167700000000 ] - [ 0.0075419200000000, -0.0000060900000000, 0.0033920700000000 ] - [ -0.0264238800000000, 0.0015560800000000, -0.0100672200000000 ] - [ -0.0253919300000000, -0.0000156100000000, -0.0101725600000000 ] - [ -0.0264238800000000, -0.0015560800000000, -0.0100672200000000 ] - [ -0.0253919300000000, 0.0000156100000000, -0.0101725600000000 ] - [ -0.0254179700000000, 0.0000114700000000, -0.0100422200000000 ] - [ -0.0254433900000000, 0.0000237200000000, -0.0100521300000000 ] - [ -0.0254179700000000, -0.0000114700000000, -0.0100422200000000 ] - [ -0.0254433900000000, -0.0000237200000000, -0.0100521300000000 ] - [ 0.0254346700000000, 0.0000000000000000, 0.0098662900000000 ] - [ 0.0251499000000000, 0.0000000000000000, 0.0438006300000000 ] - [ 0.0254258500000000, 0.0000000000000000, 0.0100586800000000 ] - [ 0.0253153400000000, 0.0000000000000000, 0.0100938700000000 ] - [ 0.0253922100000000, 0.0000000000000000, 0.0100639600000000 ] - [ 0.0254506900000000, 0.0000000000000000, 0.0100753000000000 ] - [ 0.0254173000000000, 0.0000000000000000, 0.0100552800000000 ] - [ 0.0254098800000000, 0.0000000000000000, 0.0100686500000000 ] - [ 0.0163077200000000, 0.0090633600000000, 0.0149365100000000 ] - [ 0.0161799300000000, 0.0094742800000000, 0.0147198000000000 ] - [ 0.0212200400000000, 0.0002247700000000, 0.0188340800000000 ] - [ 0.0157490300000000, 0.0092675200000000, 0.0148619600000000 ] - [ 0.0161481600000000, 0.0094602000000000, 0.0146807200000000 ] - [ 0.0161627700000000, 0.0094850000000000, 0.0146991100000000 ] - [ 0.0161857500000000, 0.0095021500000000, 0.0147040100000000 ] - [ 0.0162424500000000, 0.0095379200000000, 0.0147362900000000 ] - [ -0.0161040100000000, 0.0094144400000000, -0.0146413100000000 ] - [ -0.0132814200000000, 0.0070748200000000, -0.0149895300000000 ] - [ -0.0161770400000000, 0.0095002700000000, -0.0147787100000000 ] - [ -0.0162190900000000, 0.0093421000000000, -0.0147356700000000 ] - [ -0.0161628200000000, 0.0094626000000000, -0.0147104000000000 ] - [ -0.0161610600000000, 0.0094571900000000, -0.0147438500000000 ] - [ -0.0161763100000000, 0.0094708400000000, -0.0147108100000000 ] - [ -0.0161826900000000, 0.0094757100000000, -0.0147144900000000 ] - [ -0.0161040100000000, -0.0094144400000000, -0.0146413100000000 ] - [ -0.0132814200000000, -0.0070748200000000, -0.0149895300000000 ] - [ -0.0161770400000000, -0.0095002700000000, -0.0147787100000000 ] - [ -0.0162190900000000, -0.0093421000000000, -0.0147356700000000 ] - [ -0.0161628200000000, -0.0094626000000000, -0.0147104000000000 ] - [ -0.0161610600000000, -0.0094571900000000, -0.0147438500000000 ] - [ -0.0161763100000000, -0.0094708400000000, -0.0147108100000000 ] - [ -0.0161826900000000, -0.0094757100000000, -0.0147144900000000 ] - [ 0.0212200400000000, -0.0002247700000000, 0.0188340800000000 ] - [ 0.0157490300000000, -0.0092675200000000, 0.0148619600000000 ] - [ 0.0163077200000000, -0.0090633600000000, 0.0149365100000000 ] - [ 0.0161799300000000, -0.0094742800000000, 0.0147198000000000 ] - [ 0.0161857500000000, -0.0095021500000000, 0.0147040100000000 ] - [ 0.0162424500000000, -0.0095379200000000, 0.0147362900000000 ] - [ 0.0161481600000000, -0.0094602000000000, 0.0146807200000000 ] - [ 0.0161627700000000, -0.0094850000000000, 0.0146991100000000 ] - [ 0.0005813100000000, 0.0006787200000000, -0.0002660600000000 ] - [ 0.0005540800000000, 0.0006788000000000, 0.0003105600000000 ] - [ -0.0000224500000000, 0.0000821300000000, 0.0000366800000000 ] - [ 0.0000943500000000, 0.0001769800000000, 0.0000531700000000 ] - [ 0.0000007300000000, 0.0000036900000000, 0.0000050500000000 ] - [ 0.0000251800000000, -0.0000113600000000, -0.0000620500000000 ] - [ -0.0000122000000000, -0.0000046500000000, 0.0000096800000000 ] - [ 0.0000041100000000, -0.0000008600000000, -0.0000008200000000 ] - [ 0.0005813100000000, -0.0006787200000000, -0.0002660600000000 ] - [ 0.0005540800000000, -0.0006788000000000, 0.0003105600000000 ] - [ -0.0000224500000000, -0.0000821300000000, 0.0000366800000000 ] - [ 0.0000943500000000, -0.0001769800000000, 0.0000531700000000 ] - [ 0.0000007300000000, -0.0000036900000000, 0.0000050500000000 ] - [ 0.0000251800000000, 0.0000113600000000, -0.0000620500000000 ] - [ -0.0000122000000000, 0.0000046500000000, 0.0000096800000000 ] - [ 0.0000041100000000, 0.0000008600000000, -0.0000008200000000 ]- atom: 17 displacement: [ 0.0022865591917736, 0.0000000000000000, -0.0097350730383760 ] forces: - [ 0.0000382000000000, 0.0000794200000000, -0.0036551600000000 ] - [ 0.0000179700000000, -0.0000659700000000, -0.0035666100000000 ] - [ 0.0000382000000000, -0.0000794200000000, -0.0036551600000000 ] - [ 0.0000179700000000, 0.0000659700000000, -0.0035666100000000 ] - [ 0.0000894400000000, 0.0000328100000000, -0.0035538700000000 ] - [ -0.0000328400000000, 0.0000153100000000, -0.0035567800000000 ] - [ 0.0000894400000000, -0.0000328100000000, -0.0035538700000000 ] - [ -0.0000328400000000, -0.0000153100000000, -0.0035567800000000 ] - [ 0.0001901400000000, 0.0000000000000000, 0.0034290000000000 ] - [ 0.0000408200000000, 0.0000000000000000, 0.0036375100000000 ] - [ -0.0000242100000000, 0.0000000000000000, 0.0035851000000000 ] - [ -0.0000337600000000, 0.0000000000000000, 0.0035758000000000 ] - [ -0.0001768700000000, 0.0000000000000000, 0.0024974200000000 ] - [ 0.0001178600000000, 0.0000000000000000, 0.0036431200000000 ] - [ -0.0000129400000000, 0.0000000000000000, 0.0035479800000000 ] - [ -0.0000328400000000, 0.0000000000000000, 0.0035632300000000 ] - [ 0.0100303400000000, 0.0000000000000000, 0.0100429100000000 ] - [ -0.0028034300000000, 0.0000000000000000, -0.0364912600000000 ] - [ -0.0031008300000000, 0.0000000000000000, -0.0359049900000000 ] - [ -0.0029968500000000, 0.0000000000000000, -0.0363493400000000 ] - [ -0.0030229000000000, 0.0000000000000000, -0.0363640400000000 ] - [ -0.0029879200000000, 0.0000000000000000, -0.0363285200000000 ] - [ -0.0030165700000000, 0.0000000000000000, -0.0363370800000000 ] - [ -0.0030112800000000, 0.0000000000000000, -0.0363412200000000 ] - [ 0.0031034800000000, 0.0000077600000000, 0.0363036300000000 ] - [ 0.0028816300000000, -0.0000123300000000, 0.0361616000000000 ] - [ 0.0031034800000000, -0.0000077600000000, 0.0363036300000000 ] - [ 0.0028816300000000, 0.0000123300000000, 0.0361616000000000 ] - [ 0.0030151800000000, 0.0000084900000000, 0.0363652000000000 ] - [ 0.0029945200000000, -0.0000074300000000, 0.0363546600000000 ] - [ 0.0030151800000000, -0.0000084900000000, 0.0363652000000000 ] - [ 0.0029945200000000, 0.0000074300000000, 0.0363546600000000 ] - [ 0.0339156000000000, 0.0000000000000000, 0.0120021100000000 ] - [ 0.0378472200000000, 0.0000000000000000, 0.0116281800000000 ] - [ 0.0333890900000000, 0.0000000000000000, 0.0122198600000000 ] - [ 0.0335750500000000, 0.0000000000000000, 0.0122305400000000 ] - [ 0.0334797700000000, 0.0000000000000000, 0.0122414600000000 ] - [ 0.0337627600000000, 0.0000000000000000, 0.0121020700000000 ] - [ 0.0334874700000000, 0.0000000000000000, 0.0122409900000000 ] - [ 0.0334802700000000, 0.0000000000000000, 0.0122355900000000 ] - [ -0.0333553800000000, 0.0003695600000000, -0.0123615000000000 ] - [ -0.0334999900000000, -0.0000127100000000, -0.0120977300000000 ] - [ -0.0333553800000000, -0.0003695600000000, -0.0123615000000000 ] - [ -0.0334999900000000, 0.0000127100000000, -0.0120977300000000 ] - [ -0.0334895300000000, -0.0000367300000000, -0.0122073800000000 ] - [ -0.0334579100000000, -0.0000298100000000, -0.0122264800000000 ] - [ -0.0334895300000000, 0.0000367300000000, -0.0122073800000000 ] - [ -0.0334579100000000, 0.0000298100000000, -0.0122264800000000 ] - [ -0.0094134500000000, 0.0000000000000000, -0.0041445100000000 ] - [ -0.0077793500000000, 0.0000000000000000, -0.0026007000000000 ] - [ -0.0073589600000000, 0.0000000000000000, -0.0032810700000000 ] - [ -0.0075565900000000, 0.0000000000000000, -0.0033855600000000 ] - [ -0.0075468000000000, 0.0000000000000000, -0.0033413300000000 ] - [ -0.0077323800000000, 0.0000000000000000, -0.0032355100000000 ] - [ -0.0075636800000000, 0.0000000000000000, -0.0034079400000000 ] - [ -0.0075331100000000, 0.0000000000000000, -0.0034044100000000 ] - [ 0.0074484800000000, -0.0000977200000000, 0.0034403000000000 ] - [ 0.0073226400000000, 0.0003126100000000, 0.0029544500000000 ] - [ 0.0074484800000000, 0.0000977200000000, 0.0034403000000000 ] - [ 0.0073226400000000, -0.0003126100000000, 0.0029544500000000 ] - [ 0.0075524500000000, 0.0000633700000000, 0.0033678300000000 ] - [ 0.0075353300000000, -0.0000061600000000, 0.0033937300000000 ] - [ 0.0075524500000000, -0.0000633700000000, 0.0033678300000000 ] - [ 0.0075353300000000, 0.0000061600000000, 0.0033937300000000 ] - [ -0.0243903800000000, -0.0015629600000000, -0.0100387000000000 ] - [ -0.0254186300000000, 0.0000135400000000, -0.0099274000000000 ] - [ -0.0243903800000000, 0.0015629600000000, -0.0100387000000000 ] - [ -0.0254186300000000, -0.0000135400000000, -0.0099274000000000 ] - [ -0.0253930500000000, -0.0000100900000000, -0.0100602700000000 ] - [ -0.0253671700000000, -0.0000234900000000, -0.0100462300000000 ] - [ -0.0253930500000000, 0.0000100900000000, -0.0100602700000000 ] - [ -0.0253671700000000, 0.0000234900000000, -0.0100462300000000 ] - [ 0.0253726700000000, 0.0000000000000000, 0.0102430700000000 ] - [ 0.0252088300000000, 0.0000000000000000, -0.0257824800000000 ] - [ 0.0253836200000000, 0.0000000000000000, 0.0100549000000000 ] - [ 0.0254933500000000, 0.0000000000000000, 0.0100165400000000 ] - [ 0.0254178500000000, 0.0000000000000000, 0.0100473400000000 ] - [ 0.0253614200000000, 0.0000000000000000, 0.0100411000000000 ] - [ 0.0253920600000000, 0.0000000000000000, 0.0100566400000000 ] - [ 0.0253982700000000, 0.0000000000000000, 0.0100394400000000 ] - [ 0.0160284900000000, 0.0098787500000000, 0.0144789600000000 ] - [ 0.0161533800000000, 0.0094718000000000, 0.0146955900000000 ] - [ 0.0111809400000000, 0.0186358700000000, 0.0105687500000000 ] - [ 0.0165770300000000, 0.0096697300000000, 0.0145567400000000 ] - [ 0.0161873500000000, 0.0094819000000000, 0.0147336000000000 ] - [ 0.0161719800000000, 0.0094588700000000, 0.0147129100000000 ] - [ 0.0161478100000000, 0.0094463000000000, 0.0147072700000000 ] - [ 0.0160948700000000, 0.0094090900000000, 0.0146770000000000 ] - [ -0.0162258400000000, 0.0095332000000000, -0.0147628500000000 ] - [ -0.0190567900000000, 0.0118702900000000, -0.0144148400000000 ] - [ -0.0161567800000000, 0.0094433200000000, -0.0146287900000000 ] - [ -0.0161131500000000, 0.0096054800000000, -0.0146710900000000 ] - [ -0.0161760600000000, 0.0094800700000000, -0.0146959600000000 ] - [ -0.0161771600000000, 0.0094863500000000, -0.0146614400000000 ] - [ -0.0161627600000000, 0.0094708100000000, -0.0146951900000000 ] - [ -0.0161544900000000, 0.0094681700000000, -0.0146906800000000 ] - [ -0.0162258400000000, -0.0095332000000000, -0.0147628500000000 ] - [ -0.0190567900000000, -0.0118702900000000, -0.0144148400000000 ] - [ -0.0161567800000000, -0.0094433200000000, -0.0146287900000000 ] - [ -0.0161131500000000, -0.0096054800000000, -0.0146710900000000 ] - [ -0.0161760600000000, -0.0094800700000000, -0.0146959600000000 ] - [ -0.0161771600000000, -0.0094863500000000, -0.0146614400000000 ] - [ -0.0161627600000000, -0.0094708100000000, -0.0146951900000000 ] - [ -0.0161544900000000, -0.0094681700000000, -0.0146906800000000 ] - [ 0.0111809400000000, -0.0186358700000000, 0.0105687500000000 ] - [ 0.0165770300000000, -0.0096697300000000, 0.0145567400000000 ] - [ 0.0160284900000000, -0.0098787500000000, 0.0144789600000000 ] - [ 0.0161533800000000, -0.0094718000000000, 0.0146955900000000 ] - [ 0.0161478100000000, -0.0094463000000000, 0.0147072700000000 ] - [ 0.0160948700000000, -0.0094090900000000, 0.0146770000000000 ] - [ 0.0161873500000000, -0.0094819000000000, 0.0147336000000000 ] - [ 0.0161719800000000, -0.0094588700000000, 0.0147129100000000 ] - [ -0.0006004100000000, -0.0006922200000000, 0.0002579000000000 ] - [ -0.0005406000000000, -0.0006725800000000, -0.0003029200000000 ] - [ 0.0000218200000000, -0.0000804300000000, -0.0000318400000000 ] - [ -0.0000947900000000, -0.0001762400000000, -0.0000467600000000 ] - [ -0.0000025600000000, -0.0000048000000000, -0.0000016400000000 ] - [ -0.0000261100000000, 0.0000108400000000, 0.0000635400000000 ] - [ 0.0000127000000000, 0.0000064000000000, -0.0000062400000000 ] - [ -0.0000032100000000, 0.0000014100000000, 0.0000037200000000 ] - [ -0.0006004100000000, 0.0006922200000000, 0.0002579000000000 ] - [ -0.0005406000000000, 0.0006725800000000, -0.0003029200000000 ] - [ 0.0000218200000000, 0.0000804300000000, -0.0000318400000000 ] - [ -0.0000947900000000, 0.0001762400000000, -0.0000467600000000 ] - [ -0.0000025600000000, 0.0000048000000000, -0.0000016400000000 ] - [ -0.0000261100000000, -0.0000108400000000, 0.0000635400000000 ] - [ 0.0000127000000000, -0.0000064000000000, -0.0000062400000000 ] - [ -0.0000032100000000, -0.0000014100000000, 0.0000037200000000 ]- atom: 33 displacement: [ 0.0099999571116489, 0.0000000000000000, 0.0000292876284936 ] forces: - [ -0.0001192800000000, -0.0007149000000000, -0.0038253200000000 ] - [ 0.0001688300000000, 0.0000497400000000, -0.0036140200000000 ] - [ -0.0001192800000000, 0.0007149000000000, -0.0038253200000000 ] - [ 0.0001688300000000, -0.0000497400000000, -0.0036140200000000 ] - [ 0.0001710200000000, 0.0001216500000000, -0.0037826000000000 ] - [ -0.0001592400000000, -0.0000497800000000, -0.0036501600000000 ] - [ 0.0001710200000000, -0.0001216500000000, -0.0037826000000000 ] - [ -0.0001592400000000, 0.0000497800000000, -0.0036501600000000 ] - [ -0.0001884600000000, 0.0000000000000000, 0.0035427100000000 ] - [ 0.0003379000000000, 0.0000000000000000, 0.0033550000000000 ] - [ 0.0000217600000000, 0.0000000000000000, 0.0035286100000000 ] - [ -0.0000043200000000, 0.0000000000000000, 0.0035457700000000 ] - [ 0.0000234300000000, 0.0000000000000000, 0.0031314100000000 ] - [ -0.0009113200000000, 0.0000000000000000, 0.0039535600000000 ] - [ 0.0000194700000000, 0.0000000000000000, 0.0035278400000000 ] - [ -0.0000829400000000, 0.0000000000000000, 0.0036586700000000 ] - [ -0.0009428900000000, 0.0000000000000000, -0.0363069400000000 ] - [ 0.0211991900000000, 0.0000000000000000, -0.0354202100000000 ] - [ -0.0030002000000000, 0.0000000000000000, -0.0362405100000000 ] - [ -0.0029465500000000, 0.0000000000000000, -0.0364203800000000 ] - [ -0.0030309300000000, 0.0000000000000000, -0.0363392200000000 ] - [ -0.0030692200000000, 0.0000000000000000, -0.0366387600000000 ] - [ -0.0030212300000000, 0.0000000000000000, -0.0363494500000000 ] - [ -0.0030151900000000, 0.0000000000000000, -0.0363398900000000 ] - [ 0.0029447600000000, -0.0000080700000000, 0.0361957200000000 ] - [ 0.0028773800000000, 0.0001315900000000, 0.0363328200000000 ] - [ 0.0029447600000000, 0.0000080700000000, 0.0361957200000000 ] - [ 0.0028773800000000, -0.0001315900000000, 0.0363328200000000 ] - [ 0.0030170700000000, -0.0000050300000000, 0.0363493400000000 ] - [ 0.0030203800000000, -0.0000193100000000, 0.0363175000000000 ] - [ 0.0030170700000000, 0.0000050300000000, 0.0363493400000000 ] - [ 0.0030203800000000, 0.0000193100000000, 0.0363175000000000 ] - [ -0.0691258400000000, 0.0000000000000000, 0.0239979900000000 ] - [ 0.0345888300000000, 0.0000000000000000, 0.0119420100000000 ] - [ 0.0327470000000000, 0.0000000000000000, 0.0125062300000000 ] - [ 0.0336842900000000, 0.0000000000000000, 0.0120591500000000 ] - [ 0.0338286100000000, 0.0000000000000000, 0.0121863900000000 ] - [ 0.0335229100000000, 0.0000000000000000, 0.0121799700000000 ] - [ 0.0335791100000000, 0.0000000000000000, 0.0121547400000000 ] - [ 0.0335535500000000, 0.0000000000000000, 0.0121394100000000 ] - [ -0.0350025100000000, -0.0036029300000000, -0.0089764200000000 ] - [ -0.0332800100000000, 0.0001146000000000, -0.0125438400000000 ] - [ -0.0350025100000000, 0.0036029300000000, -0.0089764200000000 ] - [ -0.0332800100000000, -0.0001146000000000, -0.0125438400000000 ] - [ -0.0333245200000000, 0.0000723100000000, -0.0124398700000000 ] - [ -0.0334774600000000, -0.0000305900000000, -0.0123214000000000 ] - [ -0.0333245200000000, -0.0000723100000000, -0.0124398700000000 ] - [ -0.0334774600000000, 0.0000305900000000, -0.0123214000000000 ] - [ 0.0067228000000000, 0.0000000000000000, -0.0255241200000000 ] - [ -0.0079935300000000, 0.0000000000000000, -0.0036572400000000 ] - [ -0.0071368700000000, 0.0000000000000000, -0.0033930000000000 ] - [ -0.0077111500000000, 0.0000000000000000, -0.0034656000000000 ] - [ -0.0080125900000000, 0.0000000000000000, -0.0029525100000000 ] - [ -0.0074745000000000, 0.0000000000000000, -0.0032745900000000 ] - [ -0.0075236800000000, 0.0000000000000000, -0.0032975100000000 ] - [ -0.0074336600000000, 0.0000000000000000, -0.0032427300000000 ] - [ 0.0085487900000000, -0.0012411400000000, 0.0044188400000000 ] - [ 0.0072347800000000, 0.0000959700000000, 0.0032740500000000 ] - [ 0.0085487900000000, 0.0012411400000000, 0.0044188400000000 ] - [ 0.0072347800000000, -0.0000959700000000, 0.0032740500000000 ] - [ 0.0074982000000000, -0.0000595400000000, 0.0037192800000000 ] - [ 0.0076527900000000, 0.0001437400000000, 0.0035335800000000 ] - [ 0.0074982000000000, 0.0000595400000000, 0.0037192800000000 ] - [ 0.0076527900000000, -0.0001437400000000, 0.0035335800000000 ] - [ -0.0258686500000000, 0.0012731300000000, -0.0108617700000000 ] - [ -0.0263357800000000, -0.0000160300000000, -0.0101233000000000 ] - [ -0.0258686500000000, -0.0012731300000000, -0.0108617700000000 ] - [ -0.0263357800000000, 0.0000160300000000, -0.0101233000000000 ] - [ -0.0255145800000000, -0.0000259000000000, -0.0099471700000000 ] - [ -0.0253708700000000, -0.0000144100000000, -0.0100797500000000 ] - [ -0.0255145800000000, 0.0000259000000000, -0.0099471700000000 ] - [ -0.0253708700000000, 0.0000144100000000, -0.0100797500000000 ] - [ 0.0286848400000000, 0.0000000000000000, 0.0014849100000000 ] - [ 0.0259399300000000, 0.0000000000000000, 0.0108561700000000 ] - [ 0.0252569200000000, 0.0000000000000000, 0.0099248400000000 ] - [ 0.0253064700000000, 0.0000000000000000, 0.0101812300000000 ] - [ 0.0251003700000000, 0.0000000000000000, 0.0106332400000000 ] - [ 0.0254337400000000, 0.0000000000000000, 0.0100521200000000 ] - [ 0.0254110300000000, 0.0000000000000000, 0.0100821100000000 ] - [ 0.0254757900000000, 0.0000000000000000, 0.0100777200000000 ] - [ 0.0156016400000000, 0.0092289500000000, 0.0144600400000000 ] - [ 0.0164317500000000, 0.0091750400000000, 0.0147059500000000 ] - [ 0.0223534000000000, 0.0158488700000000, 0.0158749300000000 ] - [ 0.0210524100000000, 0.0062819400000000, 0.0161278900000000 ] - [ 0.0161475200000000, 0.0094737200000000, 0.0147373200000000 ] - [ 0.0161364100000000, 0.0094476100000000, 0.0146915400000000 ] - [ 0.0160905300000000, 0.0094491500000000, 0.0146857400000000 ] - [ 0.0161426700000000, 0.0094723400000000, 0.0147404500000000 ] - [ -0.0188746300000000, 0.0120676700000000, -0.0142284000000000 ] - [ -0.0162861600000000, 0.0093573900000000, -0.0146746500000000 ] - [ -0.0157873700000000, 0.0094037000000000, -0.0146070600000000 ] - [ -0.0161116900000000, 0.0093463200000000, -0.0148360200000000 ] - [ -0.0160049200000000, 0.0090750000000000, -0.0147304400000000 ] - [ -0.0161619100000000, 0.0095245200000000, -0.0146919100000000 ] - [ -0.0162694600000000, 0.0095082600000000, -0.0147193500000000 ] - [ -0.0162063100000000, 0.0095234500000000, -0.0147136400000000 ] - [ -0.0188746300000000, -0.0120676700000000, -0.0142284000000000 ] - [ -0.0162861600000000, -0.0093573900000000, -0.0146746500000000 ] - [ -0.0157873700000000, -0.0094037000000000, -0.0146070600000000 ] - [ -0.0161116900000000, -0.0093463200000000, -0.0148360200000000 ] - [ -0.0160049200000000, -0.0090750000000000, -0.0147304400000000 ] - [ -0.0161619100000000, -0.0095245200000000, -0.0146919100000000 ] - [ -0.0162694600000000, -0.0095082600000000, -0.0147193500000000 ] - [ -0.0162063100000000, -0.0095234500000000, -0.0147136400000000 ] - [ 0.0223534000000000, -0.0158488700000000, 0.0158749300000000 ] - [ 0.0210524100000000, -0.0062819400000000, 0.0161278900000000 ] - [ 0.0156016400000000, -0.0092289500000000, 0.0144600400000000 ] - [ 0.0164317500000000, -0.0091750400000000, 0.0147059500000000 ] - [ 0.0160905300000000, -0.0094491500000000, 0.0146857400000000 ] - [ 0.0161426700000000, -0.0094723400000000, 0.0147404500000000 ] - [ 0.0161475200000000, -0.0094737200000000, 0.0147373200000000 ] - [ 0.0161364100000000, -0.0094476100000000, 0.0146915400000000 ] - [ 0.0227120600000000, -0.0157851300000000, 0.0034242700000000 ] - [ -0.0000558200000000, 0.0000334800000000, 0.0000228700000000 ] - [ 0.0004893100000000, 0.0004600100000000, -0.0001121600000000 ] - [ 0.0000156700000000, -0.0000866100000000, -0.0000564500000000 ] - [ -0.0000017800000000, 0.0000260100000000, -0.0000551800000000 ] - [ 0.0000140800000000, 0.0000194400000000, 0.0000161300000000 ] - [ 0.0000063400000000, -0.0000031000000000, 0.0000330000000000 ] - [ -0.0000212700000000, 0.0000298100000000, 0.0000100800000000 ] - [ 0.0227120600000000, 0.0157851300000000, 0.0034242700000000 ] - [ -0.0000558200000000, -0.0000334800000000, 0.0000228700000000 ] - [ 0.0004893100000000, -0.0004600100000000, -0.0001121600000000 ] - [ 0.0000156700000000, 0.0000866100000000, -0.0000564500000000 ] - [ -0.0000017800000000, -0.0000260100000000, -0.0000551800000000 ] - [ 0.0000140800000000, -0.0000194400000000, 0.0000161300000000 ] - [ 0.0000063400000000, 0.0000031000000000, 0.0000330000000000 ] - [ -0.0000212700000000, -0.0000298100000000, 0.0000100800000000 ]- atom: 33 displacement: [ -0.0099999571116489, 0.0000000000000000, -0.0000292876284936 ] forces: - [ 0.0001733100000000, 0.0007045900000000, -0.0033201700000000 ] - [ -0.0001140700000000, -0.0000478400000000, -0.0035296800000000 ] - [ 0.0001733100000000, -0.0007045900000000, -0.0033201700000000 ] - [ -0.0001140700000000, 0.0000478400000000, -0.0035296800000000 ] - [ -0.0001185600000000, -0.0001239700000000, -0.0033644500000000 ] - [ 0.0002124500000000, 0.0000504000000000, -0.0035001400000000 ] - [ -0.0001185600000000, 0.0001239700000000, -0.0033644500000000 ] - [ 0.0002124500000000, -0.0000504000000000, -0.0035001400000000 ] - [ 0.0001386600000000, 0.0000000000000000, 0.0036032900000000 ] - [ -0.0003898300000000, 0.0000000000000000, 0.0037861400000000 ] - [ -0.0000745600000000, 0.0000000000000000, 0.0036155900000000 ] - [ -0.0000492200000000, 0.0000000000000000, 0.0035980100000000 ] - [ -0.0000627300000000, 0.0000000000000000, 0.0040241300000000 ] - [ 0.0008460400000000, 0.0000000000000000, 0.0031945400000000 ] - [ -0.0000724900000000, 0.0000000000000000, 0.0036199300000000 ] - [ 0.0000286200000000, 0.0000000000000000, 0.0034898600000000 ] - [ -0.0051144400000000, 0.0000000000000000, -0.0364075800000000 ] - [ -0.0256894100000000, 0.0000000000000000, -0.0374300300000000 ] - [ -0.0030274700000000, 0.0000000000000000, -0.0364588600000000 ] - [ -0.0030833700000000, 0.0000000000000000, -0.0362763900000000 ] - [ -0.0029967900000000, 0.0000000000000000, -0.0363559200000000 ] - [ -0.0029605300000000, 0.0000000000000000, -0.0360573100000000 ] - [ -0.0030062100000000, 0.0000000000000000, -0.0363494800000000 ] - [ -0.0030120600000000, 0.0000000000000000, -0.0363560200000000 ] - [ 0.0030810300000000, 0.0000039400000000, 0.0364999700000000 ] - [ 0.0031522700000000, -0.0001279800000000, 0.0363683700000000 ] - [ 0.0030810300000000, -0.0000039400000000, 0.0364999700000000 ] - [ 0.0031522700000000, 0.0001279800000000, 0.0363683700000000 ] - [ 0.0030096500000000, 0.0000017900000000, 0.0363490900000000 ] - [ 0.0030074000000000, 0.0000192200000000, 0.0363793200000000 ] - [ 0.0030096500000000, -0.0000017900000000, 0.0363490900000000 ] - [ 0.0030074000000000, -0.0000192200000000, 0.0363793200000000 ] - [ 0.1351652400000000, 0.0000000000000000, 0.0007735100000000 ] - [ 0.0324209400000000, 0.0000000000000000, 0.0125104800000000 ] - [ 0.0342685800000000, 0.0000000000000000, 0.0119509900000000 ] - [ 0.0333278900000000, 0.0000000000000000, 0.0123909400000000 ] - [ 0.0331843900000000, 0.0000000000000000, 0.0122572900000000 ] - [ 0.0334837500000000, 0.0000000000000000, 0.0122709800000000 ] - [ 0.0334247300000000, 0.0000000000000000, 0.0122962000000000 ] - [ 0.0334494000000000, 0.0000000000000000, 0.0123111200000000 ] - [ -0.0319727600000000, 0.0036267800000000, -0.0154998600000000 ] - [ -0.0337229200000000, -0.0001122500000000, -0.0119123800000000 ] - [ -0.0319727600000000, -0.0036267800000000, -0.0154998600000000 ] - [ -0.0337229200000000, 0.0001122500000000, -0.0119123800000000 ] - [ -0.0336829100000000, -0.0000728000000000, -0.0120101900000000 ] - [ -0.0335329200000000, 0.0000309200000000, -0.0121280500000000 ] - [ -0.0336829100000000, 0.0000728000000000, -0.0120101900000000 ] - [ -0.0335329200000000, -0.0000309200000000, -0.0121280500000000 ] - [ -0.0218350300000000, 0.0000000000000000, 0.0190579400000000 ] - [ -0.0070880300000000, 0.0000000000000000, -0.0031222700000000 ] - [ -0.0079408200000000, 0.0000000000000000, -0.0033851600000000 ] - [ -0.0073665200000000, 0.0000000000000000, -0.0033104100000000 ] - [ -0.0070723400000000, 0.0000000000000000, -0.0038128000000000 ] - [ -0.0076014700000000, 0.0000000000000000, -0.0035000000000000 ] - [ -0.0075527600000000, 0.0000000000000000, -0.0034789300000000 ] - [ -0.0076421100000000, 0.0000000000000000, -0.0035318000000000 ] - [ 0.0065235000000000, 0.0012438600000000, 0.0023591600000000 ] - [ 0.0078426900000000, -0.0000985900000000, 0.0035049200000000 ] - [ 0.0065235000000000, -0.0012438600000000, 0.0023591600000000 ] - [ 0.0078426900000000, 0.0000985900000000, 0.0035049200000000 ] - [ 0.0075779700000000, 0.0000610400000000, 0.0030524000000000 ] - [ 0.0074246200000000, -0.0001421100000000, 0.0032416700000000 ] - [ 0.0075779700000000, -0.0000610400000000, 0.0030524000000000 ] - [ 0.0074246200000000, 0.0001421100000000, 0.0032416700000000 ] - [ -0.0249618400000000, -0.0012575100000000, -0.0092639400000000 ] - [ -0.0244971400000000, 0.0000094600000000, -0.0100080600000000 ] - [ -0.0249618400000000, 0.0012575100000000, -0.0092639400000000 ] - [ -0.0244971400000000, -0.0000094600000000, -0.0100080600000000 ] - [ -0.0253001000000000, 0.0000269800000000, -0.0101818000000000 ] - [ -0.0254411100000000, 0.0000148800000000, -0.0100515600000000 ] - [ -0.0253001000000000, -0.0000269800000000, -0.0101818000000000 ] - [ -0.0254411100000000, -0.0000148800000000, -0.0100515600000000 ] - [ 0.0221264100000000, 0.0000000000000000, 0.0185656800000000 ] - [ 0.0248771800000000, 0.0000000000000000, 0.0092682000000000 ] - [ 0.0255589800000000, 0.0000000000000000, 0.0102054200000000 ] - [ 0.0255092800000000, 0.0000000000000000, 0.0099525600000000 ] - [ 0.0257051600000000, 0.0000000000000000, 0.0094845800000000 ] - [ 0.0253791800000000, 0.0000000000000000, 0.0100748000000000 ] - [ 0.0254023800000000, 0.0000000000000000, 0.0100418300000000 ] - [ 0.0253375200000000, 0.0000000000000000, 0.0100479900000000 ] - [ 0.0167242000000000, 0.0097348300000000, 0.0149449200000000 ] - [ 0.0159046200000000, 0.0097808900000000, 0.0146996500000000 ] - [ 0.0099540800000000, 0.0030583900000000, 0.0135789400000000 ] - [ 0.0113688400000000, 0.0125967800000000, 0.0133162200000000 ] - [ 0.0161853500000000, 0.0094818600000000, 0.0146685600000000 ] - [ 0.0161962500000000, 0.0095086700000000, 0.0147166100000000 ] - [ 0.0162384200000000, 0.0095103800000000, 0.0147245700000000 ] - [ 0.0161881200000000, 0.0094855500000000, 0.0146660700000000 ] - [ -0.0134371000000000, 0.0068715600000000, -0.0151895900000000 ] - [ -0.0160499200000000, 0.0096017900000000, -0.0147308900000000 ] - [ -0.0165440600000000, 0.0095526500000000, -0.0148025500000000 ] - [ -0.0162205100000000, 0.0096103900000000, -0.0145731400000000 ] - [ -0.0163244400000000, 0.0098860400000000, -0.0146677400000000 ] - [ -0.0161674100000000, 0.0094365300000000, -0.0147132900000000 ] - [ -0.0160604200000000, 0.0094544200000000, -0.0146847800000000 ] - [ -0.0161241200000000, 0.0094389500000000, -0.0146915200000000 ] - [ -0.0134371000000000, -0.0068715600000000, -0.0151895900000000 ] - [ -0.0160499200000000, -0.0096017900000000, -0.0147308900000000 ] - [ -0.0165440600000000, -0.0095526500000000, -0.0148025500000000 ] - [ -0.0162205100000000, -0.0096103900000000, -0.0145731400000000 ] - [ -0.0163244400000000, -0.0098860400000000, -0.0146677400000000 ] - [ -0.0161674100000000, -0.0094365300000000, -0.0147132900000000 ] - [ -0.0160604200000000, -0.0094544200000000, -0.0146847800000000 ] - [ -0.0161241200000000, -0.0094389500000000, -0.0146915200000000 ] - [ 0.0099540800000000, -0.0030583900000000, 0.0135789400000000 ] - [ 0.0113688400000000, -0.0125967800000000, 0.0133162200000000 ] - [ 0.0167242000000000, -0.0097348300000000, 0.0149449200000000 ] - [ 0.0159046200000000, -0.0097808900000000, 0.0146996500000000 ] - [ 0.0162384200000000, -0.0095103800000000, 0.0147245700000000 ] - [ 0.0161881200000000, -0.0094855500000000, 0.0146660700000000 ] - [ 0.0161853500000000, -0.0094818600000000, 0.0146685600000000 ] - [ 0.0161962500000000, -0.0095086700000000, 0.0147166100000000 ] - [ -0.0230345700000000, 0.0163039000000000, -0.0036665300000000 ] - [ 0.0000494700000000, -0.0000362100000000, -0.0000213200000000 ] - [ -0.0005005300000000, -0.0004627200000000, 0.0001088600000000 ] - [ -0.0000156200000000, 0.0000854700000000, 0.0000529800000000 ] - [ 0.0000064000000000, -0.0000241900000000, 0.0000574600000000 ] - [ -0.0000133000000000, -0.0000186800000000, -0.0000155700000000 ] - [ -0.0000047200000000, 0.0000042200000000, -0.0000325200000000 ] - [ 0.0000223200000000, -0.0000290800000000, -0.0000095300000000 ] - [ -0.0230345700000000, -0.0163039000000000, -0.0036665300000000 ] - [ 0.0000494700000000, 0.0000362100000000, -0.0000213200000000 ] - [ -0.0005005300000000, 0.0004627200000000, 0.0001088600000000 ] - [ -0.0000156200000000, -0.0000854700000000, 0.0000529800000000 ] - [ 0.0000064000000000, 0.0000241900000000, 0.0000574600000000 ] - [ -0.0000133000000000, 0.0000186800000000, -0.0000155700000000 ] - [ -0.0000047200000000, -0.0000042200000000, -0.0000325200000000 ] - [ 0.0000223200000000, 0.0000290800000000, -0.0000095300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000227400000000, -0.0000588300000000, -0.0031545800000000 ] - [ -0.0000393500000000, -0.0000214000000000, -0.0036093200000000 ] - [ 0.0000744600000000, -0.0000552900000000, -0.0039885100000000 ] - [ 0.0000901600000000, -0.0000208400000000, -0.0035355200000000 ] - [ -0.0000186000000000, 0.0000136500000000, -0.0035692000000000 ] - [ 0.0001552600000000, 0.0000247400000000, -0.0034681200000000 ] - [ 0.0000697100000000, 0.0000134500000000, -0.0035756800000000 ] - [ -0.0001043700000000, 0.0000247500000000, -0.0036782300000000 ] - [ -0.0000246700000000, 0.0000194000000000, 0.0035710600000000 ] - [ -0.0000254600000000, 0.0000782200000000, 0.0035719600000000 ] - [ -0.0000248100000000, -0.0001900900000000, 0.0035719500000000 ] - [ -0.0000248600000000, -0.0000332900000000, 0.0035717100000000 ] - [ -0.0000175300000000, 0.0001500600000000, 0.0035747800000000 ] - [ -0.0000288100000000, 0.0001015500000000, 0.0035713200000000 ] - [ -0.0000250300000000, -0.0000062400000000, 0.0035731300000000 ] - [ -0.0000255300000000, -0.0000086100000000, 0.0035725500000000 ] - [ -0.0030072500000000, -0.0007849800000000, -0.0363398800000000 ] - [ -0.0030145700000000, 0.0013541700000000, -0.0363751400000000 ] - [ -0.0030099600000000, 0.0000332900000000, -0.0363414800000000 ] - [ -0.0030102800000000, 0.0000086400000000, -0.0363431100000000 ] - [ -0.0030107500000000, 0.0000200200000000, -0.0363434300000000 ] - [ -0.0030098800000000, 0.0000357400000000, -0.0363425100000000 ] - [ -0.0030089800000000, -0.0000215700000000, -0.0363426000000000 ] - [ -0.0030092500000000, -0.0000158200000000, -0.0363428400000000 ] - [ 0.0034676400000000, 0.0006862100000000, 0.0360688100000000 ] - [ 0.0034352700000000, 0.0000041300000000, 0.0364488300000000 ] - [ 0.0025593000000000, 0.0006786900000000, 0.0366136800000000 ] - [ 0.0025897900000000, -0.0000014200000000, 0.0362318400000000 ] - [ 0.0029500000000000, -0.0001041600000000, 0.0363700200000000 ] - [ 0.0030102000000000, -0.0000010900000000, 0.0363707900000000 ] - [ 0.0030690700000000, -0.0001015000000000, 0.0363175000000000 ] - [ 0.0030083800000000, -0.0000003700000000, 0.0363086600000000 ] - [ 0.0344126900000000, -0.0887118900000000, 0.0131325100000000 ] - [ 0.0334876500000000, 0.0001324100000000, 0.0122248600000000 ] - [ 0.0334981900000000, 0.0000250200000000, 0.0122303100000000 ] - [ 0.0334974300000000, -0.0000799300000000, 0.0122270800000000 ] - [ 0.0334972800000000, 0.0000550800000000, 0.0122276400000000 ] - [ 0.0334972800000000, -0.0000148000000000, 0.0122269800000000 ] - [ 0.0334989200000000, -0.0000280100000000, 0.0122266300000000 ] - [ 0.0334890800000000, 0.0000018500000000, 0.0122287700000000 ] - [ -0.0371210400000000, 0.0032486000000000, -0.0167512400000000 ] - [ -0.0333809000000000, 0.0000233400000000, -0.0123000100000000 ] - [ -0.0299235300000000, 0.0031876200000000, -0.0077768500000000 ] - [ -0.0336049300000000, 0.0000239200000000, -0.0121560500000000 ] - [ -0.0334218300000000, -0.0001334000000000, -0.0122460300000000 ] - [ -0.0335220400000000, 0.0000184800000000, -0.0122234400000000 ] - [ -0.0335660200000000, -0.0001318200000000, -0.0122091900000000 ] - [ -0.0334630700000000, 0.0000172900000000, -0.0122308500000000 ] - [ -0.0075546700000000, 0.0059826100000000, -0.0035040200000000 ] - [ -0.0075404400000000, 0.0001184300000000, -0.0033930800000000 ] - [ -0.0075379500000000, 0.0000005000000000, -0.0033942200000000 ] - [ -0.0075390400000000, 0.0000191500000000, -0.0033942300000000 ] - [ -0.0075405700000000, -0.0002784700000000, -0.0033940600000000 ] - [ -0.0075391700000000, -0.0000367100000000, -0.0033952200000000 ] - [ -0.0075382100000000, 0.0000324000000000, -0.0033945000000000 ] - [ -0.0075388700000000, 0.0001283000000000, -0.0033960700000000 ] - [ 0.0077528500000000, 0.0001448700000000, 0.0024787900000000 ] - [ 0.0074764900000000, 0.0000541200000000, 0.0034252000000000 ] - [ 0.0073101000000000, 0.0001350900000000, 0.0043075600000000 ] - [ 0.0075993200000000, 0.0000552100000000, 0.0033648800000000 ] - [ 0.0075238900000000, 0.0001083700000000, 0.0034029900000000 ] - [ 0.0076295700000000, 0.0000017700000000, 0.0034004600000000 ] - [ 0.0075513600000000, 0.0001063800000000, 0.0033843800000000 ] - [ 0.0074495300000000, 0.0000006600000000, 0.0033889200000000 ] - [ -0.0257457600000000, 0.0002456500000000, -0.0100052100000000 ] - [ -0.0246715700000000, 0.0006573500000000, -0.0098807000000000 ] - [ -0.0250766700000000, 0.0002264800000000, -0.0101074700000000 ] - [ -0.0261233300000000, 0.0006466400000000, -0.0102152500000000 ] - [ -0.0253555300000000, 0.0000168400000000, -0.0101033200000000 ] - [ -0.0253627800000000, 0.0000383700000000, -0.0100669400000000 ] - [ -0.0254505100000000, 0.0000166500000000, -0.0099980700000000 ] - [ -0.0254433700000000, 0.0000385200000000, -0.0100340600000000 ] - [ 0.0253975700000000, 0.0012090000000000, 0.0100853000000000 ] - [ 0.0254005900000000, -0.0001571000000000, 0.0100483200000000 ] - [ 0.0254020100000000, -0.0001016600000000, 0.0100528100000000 ] - [ 0.0254020200000000, -0.0001485600000000, 0.0100548500000000 ] - [ 0.0254001100000000, 0.0002416400000000, 0.0100528700000000 ] - [ 0.0254045200000000, -0.0000129900000000, 0.0100565300000000 ] - [ 0.0254042100000000, 0.0000154800000000, 0.0100573100000000 ] - [ 0.0254026700000000, 0.0000292100000000, 0.0100482100000000 ] - [ 0.0162361400000000, 0.0094229900000000, 0.0148414300000000 ] - [ 0.0160665300000000, 0.0092027000000000, 0.0147346900000000 ] - [ 0.0202667600000000, 0.0113997400000000, 0.0137167300000000 ] - [ 0.0132343000000000, 0.0113988400000000, 0.0134266500000000 ] - [ 0.0161330300000000, 0.0094229200000000, 0.0146543600000000 ] - [ 0.0161482400000000, 0.0094386000000000, 0.0147123800000000 ] - [ 0.0163936700000000, 0.0095570900000000, 0.0146310900000000 ] - [ 0.0162088500000000, 0.0094761000000000, 0.0147093400000000 ] - [ -0.0137299300000000, 0.0091526500000000, -0.0178769000000000 ] - [ -0.0162472900000000, 0.0095558100000000, -0.0146599100000000 ] - [ -0.0159766700000000, 0.0093462000000000, -0.0144606300000000 ] - [ -0.0159249900000000, 0.0094761200000000, -0.0148604700000000 ] - [ -0.0164845400000000, 0.0096068100000000, -0.0141648700000000 ] - [ -0.0161863400000000, 0.0095023800000000, -0.0147206000000000 ] - [ -0.0161958700000000, 0.0094525100000000, -0.0147317700000000 ] - [ -0.0161386900000000, 0.0094371900000000, -0.0146764700000000 ] - [ -0.0185626300000000, -0.0097699800000000, -0.0115825600000000 ] - [ -0.0160880000000000, -0.0093878500000000, -0.0147463100000000 ] - [ -0.0163559700000000, -0.0095942300000000, -0.0149447700000000 ] - [ -0.0164079900000000, -0.0094620600000000, -0.0145458700000000 ] - [ -0.0158466000000000, -0.0093293600000000, -0.0152404800000000 ] - [ -0.0161470900000000, -0.0094388200000000, -0.0146856400000000 ] - [ -0.0161381400000000, -0.0094862200000000, -0.0146744200000000 ] - [ -0.0161957100000000, -0.0095048000000000, -0.0147309400000000 ] - [ 0.0120362400000000, -0.0075598100000000, 0.0157436100000000 ] - [ 0.0191073900000000, -0.0075423000000000, 0.0159861000000000 ] - [ 0.0160931000000000, -0.0095233100000000, 0.0145638600000000 ] - [ 0.0162636000000000, -0.0097391900000000, 0.0146698700000000 ] - [ 0.0159359900000000, -0.0093915700000000, 0.0147729500000000 ] - [ 0.0161245400000000, -0.0094711200000000, 0.0146955000000000 ] - [ 0.0162037600000000, -0.0095123300000000, 0.0147538200000000 ] - [ 0.0161830800000000, -0.0095131100000000, 0.0146894900000000 ] - [ -0.0186444100000000, 0.0329288800000000, -0.0106403900000000 ] - [ -0.0001670000000000, -0.0001413600000000, 0.0001084300000000 ] - [ -0.0003458800000000, -0.0002843800000000, -0.0003711400000000 ] - [ -0.0000322600000000, 0.0000902900000000, 0.0000926200000000 ] - [ 0.0002367100000000, 0.0000785700000000, 0.0001465100000000 ] - [ -0.0000124100000000, -0.0000102400000000, -0.0000117400000000 ] - [ 0.0000070500000000, 0.0000183800000000, 0.0000144600000000 ] - [ 0.0000129600000000, -0.0000019900000000, 0.0000084900000000 ] - [ 0.0178177600000000, 0.0319396800000000, 0.0099188100000000 ] - [ 0.0001632600000000, -0.0001370700000000, -0.0001079600000000 ] - [ 0.0003399900000000, -0.0002800500000000, 0.0003633400000000 ] - [ 0.0000293000000000, 0.0000941100000000, -0.0000952200000000 ] - [ -0.0002441100000000, 0.0000852800000000, -0.0001412300000000 ] - [ 0.0000111600000000, -0.0000102400000000, 0.0000124300000000 ] - [ -0.0000049700000000, 0.0000167300000000, -0.0000127500000000 ] - [ -0.0000160800000000, 0.0000016300000000, -0.0000064600000000 ]- atom: 33 displacement: [ -0.0022865591917736, 0.0000000000000000, 0.0097350730383760 ] forces: - [ 0.0000417500000000, 0.0012876200000000, -0.0033016800000000 ] - [ -0.0001779900000000, -0.0000312800000000, -0.0035836700000000 ] - [ 0.0000417500000000, -0.0012876200000000, -0.0033016800000000 ] - [ -0.0001779900000000, 0.0000312800000000, -0.0035836700000000 ] - [ -0.0001203900000000, -0.0002547800000000, -0.0031820600000000 ] - [ 0.0001695100000000, 0.0000148200000000, -0.0035265200000000 ] - [ -0.0001203900000000, 0.0002547800000000, -0.0031820600000000 ] - [ 0.0001695100000000, -0.0000148200000000, -0.0035265200000000 ] - [ 0.0003360900000000, 0.0000000000000000, 0.0041279700000000 ] - [ -0.0005140700000000, 0.0000000000000000, 0.0039878000000000 ] - [ -0.0000421800000000, 0.0000000000000000, 0.0036372800000000 ] - [ -0.0000871800000000, 0.0000000000000000, 0.0035892100000000 ] - [ -0.0011416300000000, 0.0000000000000000, 0.0042760300000000 ] - [ 0.0015122900000000, 0.0000000000000000, 0.0041070800000000 ] - [ -0.0000921800000000, 0.0000000000000000, 0.0035939300000000 ] - [ 0.0000596100000000, 0.0000000000000000, 0.0034937700000000 ] - [ -0.0031605800000000, 0.0000000000000000, -0.0360497300000000 ] - [ -0.0102145000000000, 0.0000000000000000, -0.0363942400000000 ] - [ -0.0031619100000000, 0.0000000000000000, -0.0363958500000000 ] - [ -0.0030204900000000, 0.0000000000000000, -0.0363284300000000 ] - [ -0.0030058900000000, 0.0000000000000000, -0.0363600300000000 ] - [ -0.0029539800000000, 0.0000000000000000, -0.0361423500000000 ] - [ -0.0030080900000000, 0.0000000000000000, -0.0363574300000000 ] - [ -0.0030199500000000, 0.0000000000000000, -0.0363544300000000 ] - [ 0.0026830300000000, -0.0004512600000000, 0.0364403100000000 ] - [ 0.0029630400000000, -0.0001143000000000, 0.0362065600000000 ] - [ 0.0026830300000000, 0.0004512600000000, 0.0364403100000000 ] - [ 0.0029630400000000, 0.0001143000000000, 0.0362065600000000 ] - [ 0.0030381200000000, 0.0000559100000000, 0.0363393600000000 ] - [ 0.0030157600000000, 0.0000384600000000, 0.0363617400000000 ] - [ 0.0030381200000000, -0.0000559100000000, 0.0363393600000000 ] - [ 0.0030157600000000, -0.0000384600000000, 0.0363617400000000 ] - [ 0.0692876600000000, 0.0000000000000000, -0.1216863200000000 ] - [ 0.0329806100000000, 0.0000000000000000, 0.0126218800000000 ] - [ 0.0339524700000000, 0.0000000000000000, 0.0116092300000000 ] - [ 0.0333044800000000, 0.0000000000000000, 0.0127386400000000 ] - [ 0.0334018900000000, 0.0000000000000000, 0.0121884300000000 ] - [ 0.0334563500000000, 0.0000000000000000, 0.0123160300000000 ] - [ 0.0334220800000000, 0.0000000000000000, 0.0123042000000000 ] - [ 0.0334074800000000, 0.0000000000000000, 0.0123232000000000 ] - [ -0.0300071300000000, -0.0035148900000000, -0.0132201100000000 ] - [ -0.0338685500000000, -0.0000953600000000, -0.0118204100000000 ] - [ -0.0300071300000000, 0.0035148900000000, -0.0132201100000000 ] - [ -0.0338685500000000, 0.0000953600000000, -0.0118204100000000 ] - [ -0.0337525200000000, -0.0000344000000000, -0.0118978400000000 ] - [ -0.0336030100000000, 0.0000099700000000, -0.0120505600000000 ] - [ -0.0337525200000000, 0.0000344000000000, -0.0118978400000000 ] - [ -0.0336030100000000, -0.0000099700000000, -0.0120505600000000 ] - [ -0.0345665000000000, 0.0000000000000000, 0.0810740300000000 ] - [ -0.0069150900000000, 0.0000000000000000, -0.0030604000000000 ] - [ -0.0079920400000000, 0.0000000000000000, -0.0032297100000000 ] - [ -0.0071159100000000, 0.0000000000000000, -0.0032419700000000 ] - [ -0.0074137600000000, 0.0000000000000000, -0.0036017300000000 ] - [ -0.0076147100000000, 0.0000000000000000, -0.0035536200000000 ] - [ -0.0075581300000000, 0.0000000000000000, -0.0034803600000000 ] - [ -0.0076140500000000, 0.0000000000000000, -0.0035299200000000 ] - [ 0.0057657600000000, 0.0017566400000000, 0.0028086600000000 ] - [ 0.0077648100000000, 0.0000964800000000, 0.0034793600000000 ] - [ 0.0057657600000000, -0.0017566400000000, 0.0028086600000000 ] - [ 0.0077648100000000, -0.0000964800000000, 0.0034793600000000 ] - [ 0.0076305200000000, -0.0000477300000000, 0.0030675100000000 ] - [ 0.0073516100000000, -0.0002592000000000, 0.0030796600000000 ] - [ 0.0076305200000000, 0.0000477300000000, 0.0030675100000000 ] - [ 0.0073516100000000, 0.0002592000000000, 0.0030796600000000 ] - [ -0.0233818900000000, -0.0024839100000000, -0.0083365200000000 ] - [ -0.0251439100000000, -0.0002753300000000, -0.0105402400000000 ] - [ -0.0233818900000000, 0.0024839100000000, -0.0083365200000000 ] - [ -0.0251439100000000, 0.0002753300000000, -0.0105402400000000 ] - [ -0.0253630000000000, 0.0000486400000000, -0.0101764100000000 ] - [ -0.0254048200000000, 0.0000192500000000, -0.0100166900000000 ] - [ -0.0253630000000000, -0.0000486400000000, -0.0101764100000000 ] - [ -0.0254048200000000, -0.0000192500000000, -0.0100166900000000 ] - [ 0.0208466900000000, 0.0000000000000000, 0.0202072300000000 ] - [ 0.0262150200000000, 0.0000000000000000, 0.0096044700000000 ] - [ 0.0252671500000000, 0.0000000000000000, 0.0101348500000000 ] - [ 0.0257885900000000, 0.0000000000000000, 0.0099681300000000 ] - [ 0.0255868900000000, 0.0000000000000000, 0.0099211400000000 ] - [ 0.0254223600000000, 0.0000000000000000, 0.0100357000000000 ] - [ 0.0254023900000000, 0.0000000000000000, 0.0100422900000000 ] - [ 0.0253004200000000, 0.0000000000000000, 0.0100260000000000 ] - [ 0.0166292800000000, 0.0098615800000000, 0.0151507600000000 ] - [ 0.0160476400000000, 0.0095583100000000, 0.0149021900000000 ] - [ 0.0109986400000000, 0.0033165800000000, 0.0096824300000000 ] - [ 0.0162203700000000, 0.0092631400000000, 0.0147043800000000 ] - [ 0.0161870100000000, 0.0094855800000000, 0.0146701100000000 ] - [ 0.0161768700000000, 0.0094912300000000, 0.0147007800000000 ] - [ 0.0164310900000000, 0.0095961400000000, 0.0146328600000000 ] - [ 0.0161742200000000, 0.0095263300000000, 0.0146406500000000 ] - [ -0.0150276300000000, 0.0055110900000000, -0.0098148000000000 ] - [ -0.0161347100000000, 0.0094531200000000, -0.0147173900000000 ] - [ -0.0163172300000000, 0.0096253800000000, -0.0146971700000000 ] - [ -0.0163222600000000, 0.0096729400000000, -0.0146361500000000 ] - [ -0.0163087800000000, 0.0097287700000000, -0.0144367800000000 ] - [ -0.0161776100000000, 0.0094006000000000, -0.0147332300000000 ] - [ -0.0160692100000000, 0.0094429200000000, -0.0147111600000000 ] - [ -0.0160910300000000, 0.0093920000000000, -0.0146526500000000 ] - [ -0.0150276300000000, -0.0055110900000000, -0.0098148000000000 ] - [ -0.0161347100000000, -0.0094531200000000, -0.0147173900000000 ] - [ -0.0163172300000000, -0.0096253800000000, -0.0146971700000000 ] - [ -0.0163222600000000, -0.0096729400000000, -0.0146361500000000 ] - [ -0.0163087800000000, -0.0097287700000000, -0.0144367800000000 ] - [ -0.0161776100000000, -0.0094006000000000, -0.0147332300000000 ] - [ -0.0160692100000000, -0.0094429200000000, -0.0147111600000000 ] - [ -0.0160910300000000, -0.0093920000000000, -0.0146526500000000 ] - [ 0.0109986400000000, -0.0033165800000000, 0.0096824300000000 ] - [ 0.0162203700000000, -0.0092631400000000, 0.0147043800000000 ] - [ 0.0166292800000000, -0.0098615800000000, 0.0151507600000000 ] - [ 0.0160476400000000, -0.0095583100000000, 0.0149021900000000 ] - [ 0.0164310900000000, -0.0095961400000000, 0.0146328600000000 ] - [ 0.0161742200000000, -0.0095263300000000, 0.0146406500000000 ] - [ 0.0161870100000000, -0.0094855800000000, 0.0146701100000000 ] - [ 0.0161768700000000, -0.0094912300000000, 0.0147007800000000 ] - [ 0.0012469700000000, -0.0097067900000000, 0.0172798500000000 ] - [ 0.0002148500000000, 0.0001856500000000, 0.0000576000000000 ] - [ -0.0001545300000000, 0.0001944200000000, -0.0001521000000000 ] - [ 0.0003538500000000, 0.0001695300000000, -0.0000626100000000 ] - [ -0.0000767300000000, -0.0000876800000000, 0.0000767100000000 ] - [ 0.0000025000000000, -0.0000343700000000, -0.0000252600000000 ] - [ -0.0000111900000000, 0.0000134500000000, -0.0000390000000000 ] - [ 0.0000380800000000, -0.0000447800000000, -0.0000314400000000 ] - [ 0.0012469700000000, 0.0097067900000000, 0.0172798500000000 ] - [ 0.0002148500000000, -0.0001856500000000, 0.0000576000000000 ] - [ -0.0001545300000000, -0.0001944200000000, -0.0001521000000000 ] - [ 0.0003538500000000, -0.0001695300000000, -0.0000626100000000 ] - [ -0.0000767300000000, 0.0000876800000000, 0.0000767100000000 ] - [ 0.0000025000000000, 0.0000343700000000, -0.0000252600000000 ] - [ -0.0000111900000000, -0.0000134500000000, -0.0000390000000000 ] - [ 0.0000380800000000, 0.0000447800000000, -0.0000314400000000 ]- atom: 33 displacement: [ 0.0022865591917736, 0.0000000000000000, -0.0097350730383760 ] forces: - [ 0.0000063200000000, -0.0012813300000000, -0.0038410400000000 ] - [ 0.0002304300000000, 0.0000318000000000, -0.0035603100000000 ] - [ 0.0000063200000000, 0.0012813300000000, -0.0038410400000000 ] - [ 0.0002304300000000, -0.0000318000000000, -0.0035603100000000 ] - [ 0.0001718400000000, 0.0002570200000000, -0.0039659000000000 ] - [ -0.0001185100000000, -0.0000148700000000, -0.0036186000000000 ] - [ 0.0001718400000000, -0.0002570200000000, -0.0039659000000000 ] - [ -0.0001185100000000, 0.0000148700000000, -0.0036186000000000 ] - [ -0.0003895700000000, 0.0000000000000000, 0.0030139600000000 ] - [ 0.0004720500000000, 0.0000000000000000, 0.0031503300000000 ] - [ -0.0000084600000000, 0.0000000000000000, 0.0035092800000000 ] - [ 0.0000361200000000, 0.0000000000000000, 0.0035565900000000 ] - [ 0.0011018200000000, 0.0000000000000000, 0.0028715600000000 ] - [ -0.0015616600000000, 0.0000000000000000, 0.0030429500000000 ] - [ 0.0000422200000000, 0.0000000000000000, 0.0035516500000000 ] - [ -0.0001112300000000, 0.0000000000000000, 0.0036513100000000 ] - [ -0.0028484000000000, 0.0000000000000000, -0.0366414300000000 ] - [ 0.0043623800000000, 0.0000000000000000, -0.0362122200000000 ] - [ -0.0028667500000000, 0.0000000000000000, -0.0363019200000000 ] - [ -0.0030085400000000, 0.0000000000000000, -0.0363636200000000 ] - [ -0.0030232000000000, 0.0000000000000000, -0.0363338500000000 ] - [ -0.0030759600000000, 0.0000000000000000, -0.0365542300000000 ] - [ -0.0030218600000000, 0.0000000000000000, -0.0363378200000000 ] - [ -0.0030086300000000, 0.0000000000000000, -0.0363387500000000 ] - [ 0.0033442000000000, 0.0004483000000000, 0.0362531500000000 ] - [ 0.0030715300000000, 0.0001164200000000, 0.0364882400000000 ] - [ 0.0033442000000000, -0.0004483000000000, 0.0362531500000000 ] - [ 0.0030715300000000, -0.0001164200000000, 0.0364882400000000 ] - [ 0.0029900300000000, -0.0000576800000000, 0.0363498900000000 ] - [ 0.0030115300000000, -0.0000381900000000, 0.0363270600000000 ] - [ 0.0029900300000000, 0.0000576800000000, 0.0363498900000000 ] - [ 0.0030115300000000, 0.0000381900000000, 0.0363270600000000 ] - [ -0.0008434100000000, 0.0000000000000000, 0.1426360400000000 ] - [ 0.0340181800000000, 0.0000000000000000, 0.0118317100000000 ] - [ 0.0330455700000000, 0.0000000000000000, 0.0128439900000000 ] - [ 0.0336974800000000, 0.0000000000000000, 0.0117144900000000 ] - [ 0.0336007500000000, 0.0000000000000000, 0.0122595200000000 ] - [ 0.0335402600000000, 0.0000000000000000, 0.0121323000000000 ] - [ 0.0335760200000000, 0.0000000000000000, 0.0121450000000000 ] - [ 0.0335821900000000, 0.0000000000000000, 0.0121264900000000 ] - [ -0.0370385200000000, 0.0035715700000000, -0.0112248300000000 ] - [ -0.0331307100000000, 0.0000948500000000, -0.0126365800000000 ] - [ -0.0370385200000000, -0.0035715700000000, -0.0112248300000000 ] - [ -0.0331307100000000, -0.0000948500000000, -0.0126365800000000 ] - [ -0.0332364000000000, 0.0000337600000000, -0.0125554500000000 ] - [ -0.0333882300000000, -0.0000103200000000, -0.0123996900000000 ] - [ -0.0332364000000000, -0.0000337600000000, -0.0125554500000000 ] - [ -0.0333882300000000, 0.0000103200000000, -0.0123996900000000 ] - [ 0.0181240700000000, 0.0000000000000000, -0.0839255000000000 ] - [ -0.0081661600000000, 0.0000000000000000, -0.0037211800000000 ] - [ -0.0070850500000000, 0.0000000000000000, -0.0035485100000000 ] - [ -0.0079621900000000, 0.0000000000000000, -0.0035387500000000 ] - [ -0.0076701400000000, 0.0000000000000000, -0.0031648900000000 ] - [ -0.0074625000000000, 0.0000000000000000, -0.0032231800000000 ] - [ -0.0075194900000000, 0.0000000000000000, -0.0032985100000000 ] - [ -0.0074620600000000, 0.0000000000000000, -0.0032485200000000 ] - [ 0.0093333400000000, -0.0017730500000000, 0.0039702600000000 ] - [ 0.0073088700000000, -0.0000981700000000, 0.0032986900000000 ] - [ 0.0093333400000000, 0.0017730500000000, 0.0039702600000000 ] - [ 0.0073088700000000, 0.0000981700000000, 0.0032986900000000 ] - [ 0.0074466100000000, 0.0000484400000000, 0.0037164200000000 ] - [ 0.0077240600000000, 0.0002574900000000, 0.0036991100000000 ] - [ 0.0074466100000000, -0.0000484400000000, 0.0037164200000000 ] - [ 0.0077240600000000, -0.0002574900000000, 0.0036991100000000 ] - [ -0.0274270400000000, 0.0024865800000000, -0.0117679100000000 ] - [ -0.0256780600000000, 0.0002709500000000, -0.0095691100000000 ] - [ -0.0274270400000000, -0.0024865800000000, -0.0117679100000000 ] - [ -0.0256780600000000, -0.0002709500000000, -0.0095691100000000 ] - [ -0.0254483300000000, -0.0000481500000000, -0.0099293900000000 ] - [ -0.0254042300000000, -0.0000192700000000, -0.0100872500000000 ] - [ -0.0254483300000000, 0.0000481500000000, -0.0099293900000000 ] - [ -0.0254042300000000, 0.0000192700000000, -0.0100872500000000 ] - [ 0.0300764900000000, 0.0000000000000000, -0.0001925100000000 ] - [ 0.0245962700000000, 0.0000000000000000, 0.0105068900000000 ] - [ 0.0255464100000000, 0.0000000000000000, 0.0099769400000000 ] - [ 0.0250235500000000, 0.0000000000000000, 0.0101488700000000 ] - [ 0.0252185700000000, 0.0000000000000000, 0.0101886100000000 ] - [ 0.0253883300000000, 0.0000000000000000, 0.0100757200000000 ] - [ 0.0254089500000000, 0.0000000000000000, 0.0100691400000000 ] - [ 0.0255078900000000, 0.0000000000000000, 0.0100779900000000 ] - [ 0.0157024300000000, 0.0090913400000000, 0.0142543900000000 ] - [ 0.0162871100000000, 0.0093930800000000, 0.0145078700000000 ] - [ 0.0213422300000000, 0.0156562400000000, 0.0197206700000000 ] - [ 0.0160950800000000, 0.0096960100000000, 0.0146986900000000 ] - [ 0.0161492300000000, 0.0094564700000000, 0.0147397700000000 ] - [ 0.0161564200000000, 0.0094573200000000, 0.0147067200000000 ] - [ 0.0158995500000000, 0.0093514000000000, 0.0147739500000000 ] - [ 0.0161587000000000, 0.0094209800000000, 0.0147677200000000 ] - [ -0.0173271000000000, 0.0135313000000000, -0.0196983400000000 ] - [ -0.0161977900000000, 0.0094940600000000, -0.0146930900000000 ] - [ -0.0160158800000000, 0.0093251500000000, -0.0147110800000000 ] - [ -0.0160123200000000, 0.0092725600000000, -0.0147716600000000 ] - [ -0.0160256100000000, 0.0092183900000000, -0.0149676100000000 ] - [ -0.0161578100000000, 0.0095434200000000, -0.0146763800000000 ] - [ -0.0162676600000000, 0.0095009300000000, -0.0146988100000000 ] - [ -0.0162433800000000, 0.0095532400000000, -0.0147553800000000 ] - [ -0.0173271000000000, -0.0135313000000000, -0.0196983400000000 ] - [ -0.0161977900000000, -0.0094940600000000, -0.0146930900000000 ] - [ -0.0160158800000000, -0.0093251500000000, -0.0147110800000000 ] - [ -0.0160123200000000, -0.0092725600000000, -0.0147716600000000 ] - [ -0.0160256100000000, -0.0092183900000000, -0.0149676100000000 ] - [ -0.0161578100000000, -0.0095434200000000, -0.0146763800000000 ] - [ -0.0162676600000000, -0.0095009300000000, -0.0146988100000000 ] - [ -0.0162433800000000, -0.0095532400000000, -0.0147553800000000 ] - [ 0.0213422300000000, -0.0156562400000000, 0.0197206700000000 ] - [ 0.0160950800000000, -0.0096960100000000, 0.0146986900000000 ] - [ 0.0157024300000000, -0.0090913400000000, 0.0142543900000000 ] - [ 0.0162871100000000, -0.0093930800000000, 0.0145078700000000 ] - [ 0.0158995500000000, -0.0093514000000000, 0.0147739500000000 ] - [ 0.0161587000000000, -0.0094209800000000, 0.0147677200000000 ] - [ 0.0161492300000000, -0.0094564700000000, 0.0147397700000000 ] - [ 0.0161564200000000, -0.0094573200000000, 0.0147067200000000 ] - [ -0.0013814000000000, 0.0099065000000000, -0.0173877900000000 ] - [ -0.0002134000000000, -0.0001855500000000, -0.0000581800000000 ] - [ 0.0001510300000000, -0.0001992200000000, 0.0001516200000000 ] - [ -0.0003519000000000, -0.0001682200000000, 0.0000646900000000 ] - [ 0.0000764200000000, 0.0000870700000000, -0.0000764500000000 ] - [ -0.0000023100000000, 0.0000348000000000, 0.0000246000000000 ] - [ 0.0000119300000000, -0.0000123200000000, 0.0000384500000000 ] - [ -0.0000374500000000, 0.0000451000000000, 0.0000309300000000 ] - [ -0.0013814000000000, -0.0099065000000000, -0.0173877900000000 ] - [ -0.0002134000000000, 0.0001855500000000, -0.0000581800000000 ] - [ 0.0001510300000000, 0.0001992200000000, 0.0001516200000000 ] - [ -0.0003519000000000, 0.0001682200000000, 0.0000646900000000 ] - [ 0.0000764200000000, -0.0000870700000000, -0.0000764500000000 ] - [ -0.0000023100000000, -0.0000348000000000, 0.0000246000000000 ] - [ 0.0000119300000000, 0.0000123200000000, 0.0000384500000000 ] - [ -0.0000374500000000, -0.0000451000000000, 0.0000309300000000 ]- atom: 49 displacement: [ 0.0099999571116489, 0.0000000000000000, 0.0000292876284936 ] forces: - [ 0.0005316800000000, -0.0005098700000000, -0.0034512800000000 ] - [ -0.0001640800000000, -0.0000694500000000, -0.0033390700000000 ] - [ 0.0005316800000000, 0.0005098700000000, -0.0034512800000000 ] - [ -0.0001640800000000, 0.0000694500000000, -0.0033390700000000 ] - [ -0.0000125500000000, -0.0000635800000000, -0.0036078100000000 ] - [ 0.0000994500000000, -0.0000039400000000, -0.0036981500000000 ] - [ -0.0000125500000000, 0.0000635800000000, -0.0036078100000000 ] - [ 0.0000994500000000, 0.0000039400000000, -0.0036981500000000 ] - [ 0.0000478400000000, 0.0000000000000000, 0.0035556100000000 ] - [ -0.0003140500000000, 0.0000000000000000, 0.0036440200000000 ] - [ -0.0000310300000000, 0.0000000000000000, 0.0034663800000000 ] - [ -0.0001041500000000, 0.0000000000000000, 0.0033789900000000 ] - [ 0.0063978000000000, 0.0000000000000000, 0.0015488800000000 ] - [ 0.0069398300000000, 0.0000000000000000, 0.0063633400000000 ] - [ -0.0000849900000000, 0.0000000000000000, 0.0037905800000000 ] - [ 0.0000323800000000, 0.0000000000000000, 0.0036999300000000 ] - [ -0.0009537900000000, 0.0000000000000000, -0.0339430800000000 ] - [ -0.0028839300000000, 0.0000000000000000, -0.0360931700000000 ] - [ -0.0031096300000000, 0.0000000000000000, -0.0365514000000000 ] - [ -0.0030234300000000, 0.0000000000000000, -0.0363283000000000 ] - [ -0.0029800400000000, 0.0000000000000000, -0.0363273800000000 ] - [ -0.0029482100000000, 0.0000000000000000, -0.0361268200000000 ] - [ -0.0030030500000000, 0.0000000000000000, -0.0363165800000000 ] - [ -0.0030174900000000, 0.0000000000000000, -0.0363511100000000 ] - [ 0.0029935500000000, -0.0000466200000000, 0.0364321300000000 ] - [ 0.0034522900000000, -0.0001861500000000, 0.0366674700000000 ] - [ 0.0029935500000000, 0.0000466200000000, 0.0364321300000000 ] - [ 0.0034522900000000, 0.0001861500000000, 0.0366674700000000 ] - [ 0.0029673800000000, -0.0001224100000000, 0.0363209700000000 ] - [ 0.0029982500000000, -0.0000599600000000, 0.0363438200000000 ] - [ 0.0029673800000000, 0.0001224100000000, 0.0363209700000000 ] - [ 0.0029982500000000, 0.0000599600000000, 0.0363438200000000 ] - [ 0.0477488300000000, 0.0000000000000000, -0.0112904200000000 ] - [ 0.0330391700000000, 0.0000000000000000, 0.0127585100000000 ] - [ 0.0338940000000000, 0.0000000000000000, 0.0118545200000000 ] - [ 0.0333226800000000, 0.0000000000000000, 0.0126172400000000 ] - [ 0.0330281900000000, 0.0000000000000000, 0.0122479100000000 ] - [ 0.0335611400000000, 0.0000000000000000, 0.0121602900000000 ] - [ 0.0335121500000000, 0.0000000000000000, 0.0122056800000000 ] - [ 0.0335977100000000, 0.0000000000000000, 0.0121725300000000 ] - [ -0.0324760000000000, 0.0002190900000000, -0.0138182100000000 ] - [ -0.0338003400000000, -0.0000613300000000, -0.0120633200000000 ] - [ -0.0324760000000000, -0.0002190900000000, -0.0138182100000000 ] - [ -0.0338003400000000, 0.0000613300000000, -0.0120633200000000 ] - [ -0.0335321100000000, -0.0000129000000000, -0.0121390800000000 ] - [ -0.0333787100000000, 0.0000898000000000, -0.0123876800000000 ] - [ -0.0335321100000000, 0.0000129000000000, -0.0121390800000000 ] - [ -0.0333787100000000, -0.0000898000000000, -0.0123876800000000 ] - [ -0.0427762300000000, 0.0000000000000000, 0.0161497500000000 ] - [ -0.0072725300000000, 0.0000000000000000, -0.0037137600000000 ] - [ -0.0082420000000000, 0.0000000000000000, -0.0036699800000000 ] - [ -0.0073685300000000, 0.0000000000000000, -0.0034239100000000 ] - [ -0.0071004000000000, 0.0000000000000000, -0.0039287800000000 ] - [ -0.0075222500000000, 0.0000000000000000, -0.0033420900000000 ] - [ -0.0074739200000000, 0.0000000000000000, -0.0033019000000000 ] - [ -0.0075024600000000, 0.0000000000000000, -0.0032826200000000 ] - [ 0.0071486200000000, 0.0004627900000000, 0.0033858000000000 ] - [ 0.0079039000000000, 0.0000280000000000, 0.0035735100000000 ] - [ 0.0071486200000000, -0.0004627900000000, 0.0033858000000000 ] - [ 0.0079039000000000, -0.0000280000000000, 0.0035735100000000 ] - [ 0.0075303100000000, 0.0000112100000000, 0.0034192000000000 ] - [ 0.0077447800000000, 0.0003158500000000, 0.0036804200000000 ] - [ 0.0075303100000000, -0.0000112100000000, 0.0034192000000000 ] - [ 0.0077447800000000, -0.0003158500000000, 0.0036804200000000 ] - [ -0.0235566700000000, -0.0027559000000000, -0.0077286600000000 ] - [ -0.0250929000000000, -0.0000366500000000, -0.0100157200000000 ] - [ -0.0235566700000000, 0.0027559000000000, -0.0077286600000000 ] - [ -0.0250929000000000, 0.0000366500000000, -0.0100157200000000 ] - [ -0.0253949100000000, 0.0000608200000000, -0.0101062300000000 ] - [ -0.0254025700000000, 0.0000786700000000, -0.0100454000000000 ] - [ -0.0253949100000000, -0.0000608200000000, -0.0101062300000000 ] - [ -0.0254025700000000, -0.0000786700000000, -0.0100454000000000 ] - [ 0.0263152800000000, 0.0000000000000000, 0.0055689500000000 ] - [ 0.0255732500000000, 0.0000000000000000, 0.0094839300000000 ] - [ 0.0253422700000000, 0.0000000000000000, 0.0101124000000000 ] - [ 0.0258322900000000, 0.0000000000000000, 0.0100214700000000 ] - [ 0.0253882800000000, 0.0000000000000000, 0.0094377600000000 ] - [ 0.0254039700000000, 0.0000000000000000, 0.0100615800000000 ] - [ 0.0253734600000000, 0.0000000000000000, 0.0100403500000000 ] - [ 0.0255513700000000, 0.0000000000000000, 0.0101272900000000 ] - [ 0.0168474100000000, 0.0099352900000000, 0.0150997500000000 ] - [ 0.0159814700000000, 0.0093274100000000, 0.0146099600000000 ] - [ 0.0159006400000000, 0.0089544600000000, 0.0118308800000000 ] - [ 0.0158410600000000, 0.0100503900000000, 0.0142225000000000 ] - [ 0.0161457800000000, 0.0094107400000000, 0.0146990400000000 ] - [ 0.0161303100000000, 0.0093989800000000, 0.0147257400000000 ] - [ 0.0161435800000000, 0.0095524700000000, 0.0147046800000000 ] - [ 0.0161608000000000, 0.0094419900000000, 0.0146835300000000 ] - [ -0.0151377300000000, 0.0079989400000000, -0.0141253700000000 ] - [ -0.0162536800000000, 0.0093308400000000, -0.0149325500000000 ] - [ -0.0163091200000000, 0.0095337400000000, -0.0146989900000000 ] - [ -0.0162369400000000, 0.0098318100000000, -0.0144311600000000 ] - [ -0.0163709000000000, 0.0099093600000000, -0.0143670900000000 ] - [ -0.0161459400000000, 0.0096293800000000, -0.0146938500000000 ] - [ -0.0161158400000000, 0.0095046700000000, -0.0146485300000000 ] - [ -0.0163200900000000, 0.0095877200000000, -0.0148510500000000 ] - [ -0.0151377300000000, -0.0079989400000000, -0.0141253700000000 ] - [ -0.0162536800000000, -0.0093308400000000, -0.0149325500000000 ] - [ -0.0163091200000000, -0.0095337400000000, -0.0146989900000000 ] - [ -0.0162369400000000, -0.0098318100000000, -0.0144311600000000 ] - [ -0.0163709000000000, -0.0099093600000000, -0.0143670900000000 ] - [ -0.0161459400000000, -0.0096293800000000, -0.0146938500000000 ] - [ -0.0161158400000000, -0.0095046700000000, -0.0146485300000000 ] - [ -0.0163200900000000, -0.0095877200000000, -0.0148510500000000 ] - [ 0.0159006400000000, -0.0089544600000000, 0.0118308800000000 ] - [ 0.0158410600000000, -0.0100503900000000, 0.0142225000000000 ] - [ 0.0168474100000000, -0.0099352900000000, 0.0150997500000000 ] - [ 0.0159814700000000, -0.0093274100000000, 0.0146099600000000 ] - [ 0.0161435800000000, -0.0095524700000000, 0.0147046800000000 ] - [ 0.0161608000000000, -0.0094419900000000, 0.0146835300000000 ] - [ 0.0161457800000000, -0.0094107400000000, 0.0146990400000000 ] - [ 0.0161303100000000, -0.0093989800000000, 0.0147257400000000 ] - [ -0.0022466200000000, 0.0005528000000000, 0.0031420500000000 ] - [ 0.0001470400000000, 0.0001835800000000, 0.0001520300000000 ] - [ -0.0002499400000000, 0.0000197800000000, 0.0000126800000000 ] - [ 0.0004296100000000, 0.0001589200000000, 0.0001346100000000 ] - [ 0.0000747100000000, 0.0001074400000000, 0.0000097800000000 ] - [ -0.0000017100000000, 0.0000014200000000, 0.0000251800000000 ] - [ -0.0000091100000000, -0.0000159100000000, -0.0000130700000000 ] - [ -0.0000590300000000, 0.0000262000000000, 0.0000482700000000 ] - [ -0.0022466200000000, -0.0005528000000000, 0.0031420500000000 ] - [ 0.0001470400000000, -0.0001835800000000, 0.0001520300000000 ] - [ -0.0002499400000000, -0.0000197800000000, 0.0000126800000000 ] - [ 0.0004296100000000, -0.0001589200000000, 0.0001346100000000 ] - [ 0.0000747100000000, -0.0001074400000000, 0.0000097800000000 ] - [ -0.0000017100000000, -0.0000014200000000, 0.0000251800000000 ] - [ -0.0000091100000000, 0.0000159100000000, -0.0000130700000000 ] - [ -0.0000590300000000, -0.0000262000000000, 0.0000482700000000 ]- atom: 49 displacement: [ -0.0099999571116489, 0.0000000000000000, -0.0000292876284936 ] forces: - [ -0.0004732900000000, 0.0005153200000000, -0.0036942300000000 ] - [ 0.0002236700000000, 0.0000692800000000, -0.0038086700000000 ] - [ -0.0004732900000000, -0.0005153200000000, -0.0036942300000000 ] - [ 0.0002236700000000, -0.0000692800000000, -0.0038086700000000 ] - [ 0.0000704400000000, 0.0000643100000000, -0.0035379500000000 ] - [ -0.0000423000000000, 0.0000039700000000, -0.0034468200000000 ] - [ 0.0000704400000000, -0.0000643100000000, -0.0035379500000000 ] - [ -0.0000423000000000, -0.0000039700000000, -0.0034468200000000 ] - [ -0.0001065500000000, 0.0000000000000000, 0.0035901200000000 ] - [ 0.0002588900000000, 0.0000000000000000, 0.0034996100000000 ] - [ -0.0000262600000000, 0.0000000000000000, 0.0036795600000000 ] - [ 0.0000463400000000, 0.0000000000000000, 0.0037679700000000 ] - [ -0.0066486000000000, 0.0000000000000000, 0.0056974500000000 ] - [ -0.0067257900000000, 0.0000000000000000, 0.0009090400000000 ] - [ 0.0000279000000000, 0.0000000000000000, 0.0033538800000000 ] - [ -0.0000915200000000, 0.0000000000000000, 0.0034451700000000 ] - [ -0.0050997600000000, 0.0000000000000000, -0.0387783100000000 ] - [ -0.0031422800000000, 0.0000000000000000, -0.0366322000000000 ] - [ -0.0029163900000000, 0.0000000000000000, -0.0361361100000000 ] - [ -0.0030021800000000, 0.0000000000000000, -0.0363576300000000 ] - [ -0.0030476100000000, 0.0000000000000000, -0.0363612600000000 ] - [ -0.0030748700000000, 0.0000000000000000, -0.0365569600000000 ] - [ -0.0030256900000000, 0.0000000000000000, -0.0363738500000000 ] - [ -0.0030067700000000, 0.0000000000000000, -0.0363365500000000 ] - [ 0.0030335900000000, 0.0000465200000000, 0.0362554400000000 ] - [ 0.0025730400000000, 0.0001896200000000, 0.0360231600000000 ] - [ 0.0030335900000000, -0.0000465200000000, 0.0362554400000000 ] - [ 0.0025730400000000, -0.0001896200000000, 0.0360231600000000 ] - [ 0.0030567200000000, 0.0001216200000000, 0.0363665200000000 ] - [ 0.0030278600000000, 0.0000591900000000, 0.0363432000000000 ] - [ 0.0030567200000000, -0.0001216200000000, 0.0363665200000000 ] - [ 0.0030278600000000, -0.0000591900000000, 0.0363432000000000 ] - [ 0.0191763900000000, 0.0000000000000000, 0.0356072600000000 ] - [ 0.0339440300000000, 0.0000000000000000, 0.0116867300000000 ] - [ 0.0330845600000000, 0.0000000000000000, 0.0125979700000000 ] - [ 0.0336716800000000, 0.0000000000000000, 0.0118315000000000 ] - [ 0.0339598100000000, 0.0000000000000000, 0.0122024600000000 ] - [ 0.0334296900000000, 0.0000000000000000, 0.0122854300000000 ] - [ 0.0334766800000000, 0.0000000000000000, 0.0122402200000000 ] - [ 0.0333811100000000, 0.0000000000000000, 0.0122765000000000 ] - [ -0.0345125600000000, -0.0002174900000000, -0.0106277200000000 ] - [ -0.0331872900000000, 0.0000594500000000, -0.0123880500000000 ] - [ -0.0345125600000000, 0.0002174900000000, -0.0106277200000000 ] - [ -0.0331872900000000, -0.0000594500000000, -0.0123880500000000 ] - [ -0.0334512000000000, 0.0000118800000000, -0.0123079400000000 ] - [ -0.0336046500000000, -0.0000893800000000, -0.0120596400000000 ] - [ -0.0334512000000000, -0.0000118800000000, -0.0123079400000000 ] - [ -0.0336046500000000, 0.0000893800000000, -0.0120596400000000 ] - [ 0.0279063800000000, 0.0000000000000000, -0.0229028100000000 ] - [ -0.0078076800000000, 0.0000000000000000, -0.0030689200000000 ] - [ -0.0068294900000000, 0.0000000000000000, -0.0031112600000000 ] - [ -0.0077109400000000, 0.0000000000000000, -0.0033612300000000 ] - [ -0.0079777100000000, 0.0000000000000000, -0.0028539800000000 ] - [ -0.0075573800000000, 0.0000000000000000, -0.0034427100000000 ] - [ -0.0076051400000000, 0.0000000000000000, -0.0034827400000000 ] - [ -0.0075756400000000, 0.0000000000000000, -0.0035038800000000 ] - [ 0.0079335700000000, -0.0004653100000000, 0.0033983900000000 ] - [ 0.0071719800000000, -0.0000297500000000, 0.0032086000000000 ] - [ 0.0079335700000000, 0.0004653100000000, 0.0033983900000000 ] - [ 0.0071719800000000, 0.0000297500000000, 0.0032086000000000 ] - [ 0.0075487300000000, -0.0000121600000000, 0.0033641900000000 ] - [ 0.0073321900000000, -0.0003161000000000, 0.0031053500000000 ] - [ 0.0075487300000000, 0.0000121600000000, 0.0033641900000000 ] - [ 0.0073321900000000, 0.0003161000000000, 0.0031053500000000 ] - [ -0.0272822900000000, 0.0028111500000000, -0.0123990000000000 ] - [ -0.0257152300000000, 0.0000359200000000, -0.0100831600000000 ] - [ -0.0272822900000000, -0.0028111500000000, -0.0123990000000000 ] - [ -0.0257152300000000, -0.0000359200000000, -0.0100831600000000 ] - [ -0.0254130600000000, -0.0000602800000000, -0.0099905200000000 ] - [ -0.0254045600000000, -0.0000792200000000, -0.0100488000000000 ] - [ -0.0254130600000000, 0.0000602800000000, -0.0099905200000000 ] - [ -0.0254045600000000, 0.0000792200000000, -0.0100488000000000 ] - [ 0.0244760700000000, 0.0000000000000000, 0.0145626700000000 ] - [ 0.0252358100000000, 0.0000000000000000, 0.0106091500000000 ] - [ 0.0254672800000000, 0.0000000000000000, 0.0099804400000000 ] - [ 0.0249757200000000, 0.0000000000000000, 0.0100813700000000 ] - [ 0.0254159800000000, 0.0000000000000000, 0.0106349100000000 ] - [ 0.0254058300000000, 0.0000000000000000, 0.0100413200000000 ] - [ 0.0254360500000000, 0.0000000000000000, 0.0100612500000000 ] - [ 0.0252541500000000, 0.0000000000000000, 0.0099632600000000 ] - [ 0.0154802800000000, 0.0090004800000000, 0.0143042900000000 ] - [ 0.0163577200000000, 0.0096058500000000, 0.0148031900000000 ] - [ 0.0163938100000000, 0.0099583900000000, 0.0175704400000000 ] - [ 0.0164927900000000, 0.0088823000000000, 0.0151872400000000 ] - [ 0.0161961900000000, 0.0095171200000000, 0.0147137000000000 ] - [ 0.0162064700000000, 0.0095388700000000, 0.0146834500000000 ] - [ 0.0161911400000000, 0.0093852300000000, 0.0147024300000000 ] - [ 0.0161768500000000, 0.0094932700000000, 0.0147257500000000 ] - [ -0.0171962500000000, 0.0109487000000000, -0.0153009700000000 ] - [ -0.0160841500000000, 0.0096084000000000, -0.0144767000000000 ] - [ -0.0160255900000000, 0.0094037300000000, -0.0147107800000000 ] - [ -0.0160969800000000, 0.0091049200000000, -0.0149823600000000 ] - [ -0.0159740000000000, 0.0090219300000000, -0.0150390500000000 ] - [ -0.0161941200000000, 0.0093022900000000, -0.0147167700000000 ] - [ -0.0162248400000000, 0.0094265500000000, -0.0147609000000000 ] - [ -0.0160196700000000, 0.0093455600000000, -0.0145593000000000 ] - [ -0.0171962500000000, -0.0109487000000000, -0.0153009700000000 ] - [ -0.0160841500000000, -0.0096084000000000, -0.0144767000000000 ] - [ -0.0160255900000000, -0.0094037300000000, -0.0147107800000000 ] - [ -0.0160969800000000, -0.0091049200000000, -0.0149823600000000 ] - [ -0.0159740000000000, -0.0090219300000000, -0.0150390500000000 ] - [ -0.0161941200000000, -0.0093022900000000, -0.0147167700000000 ] - [ -0.0162248400000000, -0.0094265500000000, -0.0147609000000000 ] - [ -0.0160196700000000, -0.0093455600000000, -0.0145593000000000 ] - [ 0.0163938100000000, -0.0099583900000000, 0.0175704400000000 ] - [ 0.0164927900000000, -0.0088823000000000, 0.0151872400000000 ] - [ 0.0154802800000000, -0.0090004800000000, 0.0143042900000000 ] - [ 0.0163577200000000, -0.0096058500000000, 0.0148031900000000 ] - [ 0.0161911400000000, -0.0093852300000000, 0.0147024300000000 ] - [ 0.0161768500000000, -0.0094932700000000, 0.0147257500000000 ] - [ 0.0161961900000000, -0.0095171200000000, 0.0147137000000000 ] - [ 0.0162064700000000, -0.0095388700000000, 0.0146834500000000 ] - [ 0.0022429500000000, -0.0005433100000000, -0.0031188900000000 ] - [ -0.0001481100000000, -0.0001849600000000, -0.0001532200000000 ] - [ 0.0002476600000000, -0.0000210100000000, -0.0000130600000000 ] - [ -0.0004313500000000, -0.0001580900000000, -0.0001355900000000 ] - [ -0.0000758500000000, -0.0001087600000000, -0.0000075400000000 ] - [ 0.0000019700000000, -0.0000011400000000, -0.0000250500000000 ] - [ 0.0000126300000000, 0.0000182300000000, 0.0000121500000000 ] - [ 0.0000590600000000, -0.0000271900000000, -0.0000472700000000 ] - [ 0.0022429500000000, 0.0005433100000000, -0.0031188900000000 ] - [ -0.0001481100000000, 0.0001849600000000, -0.0001532200000000 ] - [ 0.0002476600000000, 0.0000210100000000, -0.0000130600000000 ] - [ -0.0004313500000000, 0.0001580900000000, -0.0001355900000000 ] - [ -0.0000758500000000, 0.0001087600000000, -0.0000075400000000 ] - [ 0.0000019700000000, 0.0000011400000000, -0.0000250500000000 ] - [ 0.0000126300000000, -0.0000182300000000, 0.0000121500000000 ] - [ 0.0000590600000000, 0.0000271900000000, -0.0000472700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002197700000000, 0.0008745700000000, -0.0039463900000000 ] - [ 0.0001921900000000, 0.0000284200000000, -0.0038039100000000 ] - [ -0.0001581500000000, 0.0007770800000000, -0.0031976800000000 ] - [ -0.0001342000000000, 0.0000282000000000, -0.0033459200000000 ] - [ 0.0000035700000000, -0.0000173700000000, -0.0035191500000000 ] - [ 0.0000297000000000, 0.0000153100000000, -0.0034879400000000 ] - [ 0.0000527700000000, -0.0000184800000000, -0.0036264500000000 ] - [ 0.0000252100000000, 0.0000151900000000, -0.0036573300000000 ] - [ -0.0000279200000000, 0.0000967700000000, 0.0035739900000000 ] - [ -0.0000269000000000, 0.0000527700000000, 0.0035732100000000 ] - [ -0.0000273000000000, -0.0000853700000000, 0.0035738400000000 ] - [ -0.0000274000000000, -0.0001062500000000, 0.0035739200000000 ] - [ -0.0000140900000000, -0.0005783400000000, 0.0035713800000000 ] - [ -0.0000384000000000, 0.0002824300000000, 0.0035683500000000 ] - [ -0.0000271300000000, -0.0001254000000000, 0.0035722200000000 ] - [ -0.0000281800000000, -0.0000789800000000, 0.0035723900000000 ] - [ -0.0030083800000000, -0.0002403400000000, -0.0363393500000000 ] - [ -0.0030177200000000, 0.0002093900000000, -0.0363511000000000 ] - [ -0.0030149000000000, -0.0001436800000000, -0.0363450300000000 ] - [ -0.0030134800000000, -0.0000745000000000, -0.0363474100000000 ] - [ -0.0030133000000000, 0.0000308900000000, -0.0363427500000000 ] - [ -0.0030136700000000, -0.0000013900000000, -0.0363460500000000 ] - [ -0.0030154700000000, -0.0000248000000000, -0.0363472700000000 ] - [ -0.0030121900000000, 0.0000000000000000, -0.0363439700000000 ] - [ 0.0029844100000000, -0.0000435200000000, 0.0364396100000000 ] - [ 0.0027316900000000, 0.0000223100000000, 0.0359668500000000 ] - [ 0.0030441700000000, -0.0000433700000000, 0.0362513500000000 ] - [ 0.0032983800000000, 0.0000190700000000, 0.0367308000000000 ] - [ 0.0031466900000000, 0.0001860200000000, 0.0363116100000000 ] - [ 0.0030332300000000, 0.0000063100000000, 0.0363530200000000 ] - [ 0.0028768500000000, 0.0001866800000000, 0.0363758800000000 ] - [ 0.0029912000000000, 0.0000063800000000, 0.0363310600000000 ] - [ 0.0334883400000000, 0.0059823500000000, 0.0123709700000000 ] - [ 0.0334910200000000, 0.0001189100000000, 0.0122229600000000 ] - [ 0.0334958700000000, 0.0000026900000000, 0.0122246800000000 ] - [ 0.0334982200000000, 0.0000223100000000, 0.0122225100000000 ] - [ 0.0334986800000000, -0.0002814300000000, 0.0122264700000000 ] - [ 0.0334992700000000, -0.0000368500000000, 0.0122227400000000 ] - [ 0.0334976200000000, 0.0000329100000000, 0.0122238500000000 ] - [ 0.0334914800000000, 0.0001262700000000, 0.0122241100000000 ] - [ -0.0347322700000000, 0.0001376900000000, -0.0107045900000000 ] - [ -0.0334035800000000, 0.0000522100000000, -0.0121000800000000 ] - [ -0.0322511000000000, 0.0001411000000000, -0.0137406400000000 ] - [ -0.0335854800000000, 0.0000534300000000, -0.0123457000000000 ] - [ -0.0335609500000000, 0.0001083500000000, -0.0122890900000000 ] - [ -0.0333486400000000, 0.0000024700000000, -0.0124549000000000 ] - [ -0.0334394700000000, 0.0001083700000000, -0.0121591700000000 ] - [ -0.0336405900000000, 0.0000020900000000, -0.0119939000000000 ] - [ -0.0074498900000000, -0.0142965500000000, -0.0034671300000000 ] - [ -0.0075389300000000, -0.0001808100000000, -0.0033906100000000 ] - [ -0.0075368600000000, 0.0009454600000000, -0.0033920000000000 ] - [ -0.0075393000000000, 0.0002442800000000, -0.0033911300000000 ] - [ -0.0075414800000000, 0.0002366000000000, -0.0033898000000000 ] - [ -0.0075395300000000, 0.0000093900000000, -0.0033929000000000 ] - [ -0.0075383000000000, 0.0000089400000000, -0.0033932200000000 ] - [ -0.0075402700000000, -0.0001638600000000, -0.0033932800000000 ] - [ 0.0080059300000000, -0.0001320500000000, 0.0032739600000000 ] - [ 0.0075645100000000, -0.0000114200000000, 0.0033438900000000 ] - [ 0.0070731200000000, -0.0001308200000000, 0.0035097400000000 ] - [ 0.0075107300000000, -0.0000090200000000, 0.0034372500000000 ] - [ 0.0075489400000000, -0.0000064200000000, 0.0034505700000000 ] - [ 0.0078554000000000, 0.0001991800000000, 0.0038249500000000 ] - [ 0.0075275200000000, -0.0000079400000000, 0.0033316100000000 ] - [ 0.0072253900000000, 0.0001992400000000, 0.0029628600000000 ] - [ -0.0291733200000000, 0.0029372200000000, -0.0123944800000000 ] - [ -0.0252692700000000, -0.0001069400000000, -0.0099552100000000 ] - [ -0.0217084100000000, 0.0028823200000000, -0.0077443100000000 ] - [ -0.0255376200000000, -0.0001079600000000, -0.0101452300000000 ] - [ -0.0254004100000000, -0.0000219800000000, -0.0100221000000000 ] - [ -0.0254610900000000, -0.0000735600000000, -0.0100184500000000 ] - [ -0.0254066400000000, -0.0000188300000000, -0.0100865900000000 ] - [ -0.0253448400000000, -0.0000725300000000, -0.0100843000000000 ] - [ 0.0254010900000000, -0.0005055600000000, 0.0100616700000000 ] - [ 0.0254028200000000, -0.0000631900000000, 0.0100509200000000 ] - [ 0.0254034700000000, 0.0001155200000000, 0.0100581300000000 ] - [ 0.0254025100000000, -0.0001390600000000, 0.0100577300000000 ] - [ 0.0254018200000000, -0.0004346500000000, 0.0100546500000000 ] - [ 0.0254050700000000, -0.0000680800000000, 0.0100556200000000 ] - [ 0.0254035300000000, -0.0000038300000000, 0.0100509900000000 ] - [ 0.0254024300000000, 0.0001554600000000, 0.0100463500000000 ] - [ 0.0155139400000000, 0.0081616300000000, 0.0141903900000000 ] - [ 0.0159893600000000, 0.0092824700000000, 0.0144762200000000 ] - [ 0.0137211900000000, 0.0110750900000000, 0.0114625200000000 ] - [ 0.0164576400000000, 0.0096004800000000, 0.0148814200000000 ] - [ 0.0161367400000000, 0.0094657700000000, 0.0146995600000000 ] - [ 0.0161365000000000, 0.0094927200000000, 0.0146570300000000 ] - [ 0.0160510000000000, 0.0094843400000000, 0.0146579700000000 ] - [ 0.0161574800000000, 0.0094733000000000, 0.0146971900000000 ] - [ -0.0163303300000000, 0.0098320800000000, -0.0151153400000000 ] - [ -0.0161083100000000, 0.0097349700000000, -0.0145825400000000 ] - [ -0.0160648600000000, 0.0092690800000000, -0.0145216000000000 ] - [ -0.0157318000000000, 0.0099982700000000, -0.0139878600000000 ] - [ -0.0158099900000000, 0.0093373900000000, -0.0155243500000000 ] - [ -0.0162665800000000, 0.0095469600000000, -0.0147658900000000 ] - [ -0.0160215500000000, 0.0094141500000000, -0.0146444200000000 ] - [ -0.0159745200000000, 0.0093029200000000, -0.0145286200000000 ] - [ -0.0160114300000000, -0.0091146600000000, -0.0142939000000000 ] - [ -0.0162312200000000, -0.0092030000000000, -0.0148185300000000 ] - [ -0.0162695500000000, -0.0096656400000000, -0.0148808900000000 ] - [ -0.0166009600000000, -0.0089333000000000, -0.0154188200000000 ] - [ -0.0165050200000000, -0.0095954500000000, -0.0139012800000000 ] - [ -0.0160682600000000, -0.0093943500000000, -0.0146403100000000 ] - [ -0.0163153100000000, -0.0095243200000000, -0.0147628100000000 ] - [ -0.0163613100000000, -0.0096410000000000, -0.0148789400000000 ] - [ 0.0186082000000000, -0.0078067800000000, 0.0179374700000000 ] - [ 0.0158775800000000, -0.0093371000000000, 0.0145200300000000 ] - [ 0.0168174200000000, -0.0107703500000000, 0.0152052000000000 ] - [ 0.0163425900000000, -0.0096651100000000, 0.0149210900000000 ] - [ 0.0162853700000000, -0.0094589200000000, 0.0147412700000000 ] - [ 0.0161783400000000, -0.0094693500000000, 0.0147083200000000 ] - [ 0.0162057600000000, -0.0094628400000000, 0.0147130000000000 ] - [ 0.0162009500000000, -0.0094449400000000, 0.0147513100000000 ] - [ 0.0020534500000000, -0.0006759800000000, -0.0052351800000000 ] - [ 0.0000223000000000, -0.0000355700000000, -0.0000077500000000 ] - [ -0.0002029700000000, 0.0001835300000000, 0.0000399700000000 ] - [ 0.0004217700000000, 0.0001791300000000, 0.0001215800000000 ] - [ -0.0002946100000000, -0.0002532200000000, -0.0002359500000000 ] - [ -0.0000110200000000, 0.0000084100000000, 0.0000175900000000 ] - [ -0.0000043900000000, 0.0000115100000000, 0.0000028000000000 ] - [ 0.0000387700000000, -0.0000206800000000, -0.0000548600000000 ] - [ -0.0020552700000000, -0.0006798100000000, 0.0052260900000000 ] - [ -0.0000275600000000, -0.0000300200000000, 0.0000093000000000 ] - [ 0.0001978900000000, 0.0001888100000000, -0.0000370800000000 ] - [ -0.0004301900000000, 0.0001833200000000, -0.0001186500000000 ] - [ 0.0002780800000000, -0.0002415300000000, 0.0002367200000000 ] - [ 0.0000107500000000, 0.0000074500000000, -0.0000193700000000 ] - [ 0.0000129400000000, 0.0000042600000000, -0.0000046300000000 ] - [ -0.0000365700000000, -0.0000215400000000, 0.0000533800000000 ]- atom: 49 displacement: [ -0.0022865591917736, 0.0000000000000000, 0.0097350730383760 ] forces: - [ 0.0000451500000000, -0.0012622400000000, -0.0033285100000000 ] - [ 0.0000333800000000, -0.0000454300000000, -0.0033910400000000 ] - [ 0.0000451500000000, 0.0012622400000000, -0.0033285100000000 ] - [ 0.0000333800000000, 0.0000454300000000, -0.0033910400000000 ] - [ 0.0000576100000000, 0.0000622600000000, -0.0038041600000000 ] - [ -0.0000307500000000, -0.0000207400000000, -0.0037676400000000 ] - [ 0.0000576100000000, -0.0000622600000000, -0.0038041600000000 ] - [ -0.0000307500000000, 0.0000207400000000, -0.0037676400000000 ] - [ -0.0001402300000000, 0.0000000000000000, 0.0032582200000000 ] - [ 0.0003267300000000, 0.0000000000000000, 0.0032735600000000 ] - [ 0.0000024400000000, 0.0000000000000000, 0.0033945400000000 ] - [ -0.0000761400000000, 0.0000000000000000, 0.0033785900000000 ] - [ -0.0026348400000000, 0.0000000000000000, 0.0044422900000000 ] - [ -0.0002882200000000, 0.0000000000000000, 0.0034541400000000 ] - [ -0.0000292900000000, 0.0000000000000000, 0.0037290400000000 ] - [ -0.0000284400000000, 0.0000000000000000, 0.0037195100000000 ] - [ -0.0018962900000000, 0.0000000000000000, -0.0357704600000000 ] - [ -0.0052200600000000, 0.0000000000000000, -0.0377152800000000 ] - [ -0.0029813800000000, 0.0000000000000000, -0.0364008900000000 ] - [ -0.0029999000000000, 0.0000000000000000, -0.0363443700000000 ] - [ -0.0030117000000000, 0.0000000000000000, -0.0363902500000000 ] - [ -0.0031886700000000, 0.0000000000000000, -0.0365843000000000 ] - [ -0.0030189600000000, 0.0000000000000000, -0.0363328200000000 ] - [ -0.0030189200000000, 0.0000000000000000, -0.0363269500000000 ] - [ 0.0031326400000000, 0.0000845800000000, 0.0363100200000000 ] - [ 0.0031607300000000, 0.0001462100000000, 0.0367740400000000 ] - [ 0.0031326400000000, -0.0000845800000000, 0.0363100200000000 ] - [ 0.0031607300000000, -0.0001462100000000, 0.0367740400000000 ] - [ 0.0029996400000000, -0.0000580900000000, 0.0363739600000000 ] - [ 0.0030136400000000, -0.0000587400000000, 0.0363484800000000 ] - [ 0.0029996400000000, 0.0000580900000000, 0.0363739600000000 ] - [ 0.0030136400000000, 0.0000587400000000, 0.0363484800000000 ] - [ 0.0088890100000000, 0.0000000000000000, 0.0930055000000000 ] - [ 0.0333357500000000, 0.0000000000000000, 0.0123713600000000 ] - [ 0.0333940900000000, 0.0000000000000000, 0.0124657700000000 ] - [ 0.0334569400000000, 0.0000000000000000, 0.0122664000000000 ] - [ 0.0340155900000000, 0.0000000000000000, 0.0120942900000000 ] - [ 0.0335877000000000, 0.0000000000000000, 0.0120971400000000 ] - [ 0.0335733400000000, 0.0000000000000000, 0.0121561500000000 ] - [ 0.0336027200000000, 0.0000000000000000, 0.0121265900000000 ] - [ -0.0327327600000000, -0.0009228200000000, -0.0122070800000000 ] - [ -0.0335315500000000, 0.0000427800000000, -0.0122004600000000 ] - [ -0.0327327600000000, 0.0009228200000000, -0.0122070800000000 ] - [ -0.0335315500000000, -0.0000427800000000, -0.0122004600000000 ] - [ -0.0331535600000000, 0.0000120000000000, -0.0124898100000000 ] - [ -0.0333728700000000, -0.0000152000000000, -0.0124616800000000 ] - [ -0.0331535600000000, -0.0000120000000000, -0.0124898100000000 ] - [ -0.0333728700000000, 0.0000152000000000, -0.0124616800000000 ] - [ 0.0192406900000000, 0.0000000000000000, -0.0974215200000000 ] - [ -0.0079140200000000, 0.0000000000000000, -0.0039108300000000 ] - [ -0.0076487500000000, 0.0000000000000000, -0.0037703600000000 ] - [ -0.0076087100000000, 0.0000000000000000, -0.0035157600000000 ] - [ -0.0081628100000000, 0.0000000000000000, -0.0032317800000000 ] - [ -0.0074946700000000, 0.0000000000000000, -0.0031952800000000 ] - [ -0.0074661900000000, 0.0000000000000000, -0.0032355300000000 ] - [ -0.0074399900000000, 0.0000000000000000, -0.0032273700000000 ] - [ 0.0076212700000000, -0.0002220000000000, 0.0037731300000000 ] - [ 0.0076314700000000, -0.0000509900000000, 0.0034451600000000 ] - [ 0.0076212700000000, 0.0002220000000000, 0.0037731300000000 ] - [ 0.0076314700000000, 0.0000509900000000, 0.0034451600000000 ] - [ 0.0075698400000000, 0.0000532500000000, 0.0036914400000000 ] - [ 0.0077702700000000, 0.0003476400000000, 0.0036861700000000 ] - [ 0.0075698400000000, -0.0000532500000000, 0.0036914400000000 ] - [ 0.0077702700000000, -0.0003476400000000, 0.0036861700000000 ] - [ -0.0253505100000000, 0.0001664100000000, -0.0107629600000000 ] - [ -0.0252932400000000, 0.0000009300000000, -0.0098619700000000 ] - [ -0.0253505100000000, -0.0001664100000000, -0.0107629600000000 ] - [ -0.0252932400000000, -0.0000009300000000, -0.0098619700000000 ] - [ -0.0254879900000000, 0.0000261100000000, -0.0099683800000000 ] - [ -0.0254108300000000, -0.0000310000000000, -0.0100948500000000 ] - [ -0.0254879900000000, -0.0000261100000000, -0.0099683800000000 ] - [ -0.0254108300000000, 0.0000310000000000, -0.0100948500000000 ] - [ 0.0249344500000000, 0.0000000000000000, 0.0137385800000000 ] - [ 0.0254478400000000, 0.0000000000000000, 0.0101623600000000 ] - [ 0.0253410700000000, 0.0000000000000000, 0.0100674300000000 ] - [ 0.0254682900000000, 0.0000000000000000, 0.0100961200000000 ] - [ 0.0252835100000000, 0.0000000000000000, 0.0109372800000000 ] - [ 0.0252944700000000, 0.0000000000000000, 0.0101444800000000 ] - [ 0.0254811600000000, 0.0000000000000000, 0.0100633200000000 ] - [ 0.0255474400000000, 0.0000000000000000, 0.0101196000000000 ] - [ 0.0161791300000000, 0.0097051900000000, 0.0147789800000000 ] - [ 0.0161428500000000, 0.0094023600000000, 0.0145064700000000 ] - [ 0.0167928900000000, 0.0113706600000000, 0.0155839600000000 ] - [ 0.0166540700000000, 0.0090491500000000, 0.0148567600000000 ] - [ 0.0161148300000000, 0.0093859100000000, 0.0146991000000000 ] - [ 0.0161353200000000, 0.0094425000000000, 0.0147101000000000 ] - [ 0.0157767500000000, 0.0094327600000000, 0.0150386000000000 ] - [ 0.0161637300000000, 0.0094202100000000, 0.0147950100000000 ] - [ -0.0171707300000000, 0.0110008700000000, -0.0149671800000000 ] - [ -0.0162683100000000, 0.0093701800000000, -0.0147657900000000 ] - [ -0.0160620100000000, 0.0093240100000000, -0.0147222300000000 ] - [ -0.0159162100000000, 0.0096574000000000, -0.0146446600000000 ] - [ -0.0165240200000000, 0.0094770100000000, -0.0141933200000000 ] - [ -0.0161138900000000, 0.0095210000000000, -0.0146306800000000 ] - [ -0.0162996700000000, 0.0095309900000000, -0.0147388200000000 ] - [ -0.0162856300000000, 0.0095790400000000, -0.0147950400000000 ] - [ -0.0171707300000000, -0.0110008700000000, -0.0149671800000000 ] - [ -0.0162683100000000, -0.0093701800000000, -0.0147657900000000 ] - [ -0.0160620100000000, -0.0093240100000000, -0.0147222300000000 ] - [ -0.0159162100000000, -0.0096574000000000, -0.0146446600000000 ] - [ -0.0165240200000000, -0.0094770100000000, -0.0141933200000000 ] - [ -0.0161138900000000, -0.0095210000000000, -0.0146306800000000 ] - [ -0.0162996700000000, -0.0095309900000000, -0.0147388200000000 ] - [ -0.0162856300000000, -0.0095790400000000, -0.0147950400000000 ] - [ 0.0167928900000000, -0.0113706600000000, 0.0155839600000000 ] - [ 0.0166540700000000, -0.0090491500000000, 0.0148567600000000 ] - [ 0.0161791300000000, -0.0097051900000000, 0.0147789800000000 ] - [ 0.0161428500000000, -0.0094023600000000, 0.0145064700000000 ] - [ 0.0157767500000000, -0.0094327600000000, 0.0150386000000000 ] - [ 0.0161637300000000, -0.0094202100000000, 0.0147950100000000 ] - [ 0.0161148300000000, -0.0093859100000000, 0.0146991000000000 ] - [ 0.0161353200000000, -0.0094425000000000, 0.0147101000000000 ] - [ 0.0000636100000000, -0.0012063000000000, 0.0027911900000000 ] - [ -0.0001957000000000, -0.0001635800000000, 0.0000436900000000 ] - [ -0.0001521900000000, 0.0000888600000000, -0.0000315200000000 ] - [ 0.0000934800000000, 0.0000015000000000, 0.0000090900000000 ] - [ 0.0003114200000000, 0.0001116000000000, -0.0000622200000000 ] - [ -0.0000211600000000, 0.0000531700000000, 0.0000175900000000 ] - [ -0.0000127800000000, -0.0000331400000000, 0.0000388000000000 ] - [ -0.0000549100000000, 0.0000472600000000, 0.0000240000000000 ] - [ 0.0000636100000000, 0.0012063000000000, 0.0027911900000000 ] - [ -0.0001957000000000, 0.0001635800000000, 0.0000436900000000 ] - [ -0.0001521900000000, -0.0000888600000000, -0.0000315200000000 ] - [ 0.0000934800000000, -0.0000015000000000, 0.0000090900000000 ] - [ 0.0003114200000000, -0.0001116000000000, -0.0000622200000000 ] - [ -0.0000211600000000, -0.0000531700000000, 0.0000175900000000 ] - [ -0.0000127800000000, 0.0000331400000000, 0.0000388000000000 ] - [ -0.0000549100000000, -0.0000472600000000, 0.0000240000000000 ]- atom: 49 displacement: [ 0.0022865591917736, 0.0000000000000000, -0.0097350730383760 ] forces: - [ 0.0000039000000000, 0.0012691300000000, -0.0038123300000000 ] - [ 0.0000187800000000, 0.0000459200000000, -0.0037540800000000 ] - [ 0.0000039000000000, -0.0012691300000000, -0.0038123300000000 ] - [ 0.0000187800000000, -0.0000459200000000, -0.0037540800000000 ] - [ -0.0000077700000000, -0.0000629200000000, -0.0033396100000000 ] - [ 0.0000834700000000, 0.0000208200000000, -0.0033763400000000 ] - [ -0.0000077700000000, 0.0000629200000000, -0.0033396100000000 ] - [ 0.0000834700000000, -0.0000208200000000, -0.0033763400000000 ] - [ 0.0000889400000000, 0.0000000000000000, 0.0038878000000000 ] - [ -0.0003796500000000, 0.0000000000000000, 0.0038745800000000 ] - [ -0.0000534100000000, 0.0000000000000000, 0.0037524400000000 ] - [ 0.0000244100000000, 0.0000000000000000, 0.0037682300000000 ] - [ 0.0024950100000000, 0.0000000000000000, 0.0027259500000000 ] - [ 0.0002255700000000, 0.0000000000000000, 0.0036855700000000 ] - [ -0.0000210000000000, 0.0000000000000000, 0.0034154200000000 ] - [ -0.0000236500000000, 0.0000000000000000, 0.0034246800000000 ] - [ -0.0041324100000000, 0.0000000000000000, -0.0369219200000000 ] - [ -0.0008210700000000, 0.0000000000000000, -0.0350062500000000 ] - [ -0.0030473400000000, 0.0000000000000000, -0.0362921100000000 ] - [ -0.0030283100000000, 0.0000000000000000, -0.0363443600000000 ] - [ -0.0030155700000000, 0.0000000000000000, -0.0363035700000000 ] - [ -0.0028455000000000, 0.0000000000000000, -0.0361073300000000 ] - [ -0.0030107500000000, 0.0000000000000000, -0.0363620900000000 ] - [ -0.0030068200000000, 0.0000000000000000, -0.0363638200000000 ] - [ 0.0028926100000000, -0.0000860400000000, 0.0363817100000000 ] - [ 0.0028683800000000, -0.0001491800000000, 0.0359155200000000 ] - [ 0.0028926100000000, 0.0000860400000000, 0.0363817100000000 ] - [ 0.0028683800000000, 0.0001491800000000, 0.0359155200000000 ] - [ 0.0030305100000000, 0.0000612200000000, 0.0363162300000000 ] - [ 0.0030129900000000, 0.0000585700000000, 0.0363408500000000 ] - [ 0.0030305100000000, -0.0000612200000000, 0.0363162300000000 ] - [ 0.0030129900000000, -0.0000585700000000, 0.0363408500000000 ] - [ 0.0593452700000000, 0.0000000000000000, -0.0725208900000000 ] - [ 0.0336598800000000, 0.0000000000000000, 0.0120820900000000 ] - [ 0.0335974800000000, 0.0000000000000000, 0.0119839300000000 ] - [ 0.0335431300000000, 0.0000000000000000, 0.0121887800000000 ] - [ 0.0329758100000000, 0.0000000000000000, 0.0123506900000000 ] - [ 0.0334088900000000, 0.0000000000000000, 0.0123525700000000 ] - [ 0.0334204300000000, 0.0000000000000000, 0.0122956100000000 ] - [ 0.0333836800000000, 0.0000000000000000, 0.0123243200000000 ] - [ -0.0342878000000000, 0.0009595000000000, -0.0122509100000000 ] - [ -0.0334625300000000, -0.0000441000000000, -0.0122569500000000 ] - [ -0.0342878000000000, -0.0009595000000000, -0.0122509100000000 ] - [ -0.0334625300000000, 0.0000441000000000, -0.0122569500000000 ] - [ -0.0338349600000000, -0.0000122800000000, -0.0119607800000000 ] - [ -0.0336158600000000, 0.0000143900000000, -0.0119908100000000 ] - [ -0.0338349600000000, 0.0000122800000000, -0.0119607800000000 ] - [ -0.0336158600000000, -0.0000143900000000, -0.0119908100000000 ] - [ -0.0355241900000000, 0.0000000000000000, 0.0947751500000000 ] - [ -0.0071667600000000, 0.0000000000000000, -0.0028720300000000 ] - [ -0.0074296500000000, 0.0000000000000000, -0.0030065700000000 ] - [ -0.0074690200000000, 0.0000000000000000, -0.0032654300000000 ] - [ -0.0069166400000000, 0.0000000000000000, -0.0035461800000000 ] - [ -0.0075847500000000, 0.0000000000000000, -0.0035844200000000 ] - [ -0.0076122600000000, 0.0000000000000000, -0.0035455400000000 ] - [ -0.0076388200000000, 0.0000000000000000, -0.0035542000000000 ] - [ 0.0074579700000000, 0.0002221000000000, 0.0030022100000000 ] - [ 0.0074449700000000, 0.0000507900000000, 0.0033357700000000 ] - [ 0.0074579700000000, -0.0002221000000000, 0.0030022100000000 ] - [ 0.0074449700000000, -0.0000507900000000, 0.0033357700000000 ] - [ 0.0075133200000000, -0.0000566300000000, 0.0030941200000000 ] - [ 0.0073051900000000, -0.0003483300000000, 0.0030934600000000 ] - [ 0.0075133200000000, 0.0000566300000000, 0.0030941200000000 ] - [ 0.0073051900000000, 0.0003483300000000, 0.0030934600000000 ] - [ -0.0254590700000000, -0.0001629700000000, -0.0093189100000000 ] - [ -0.0255207400000000, -0.0000029400000000, -0.0102465800000000 ] - [ -0.0254590700000000, 0.0001629700000000, -0.0093189100000000 ] - [ -0.0255207400000000, 0.0000029400000000, -0.0102465800000000 ] - [ -0.0253240800000000, -0.0000244200000000, -0.0101359200000000 ] - [ -0.0253998200000000, 0.0000284800000000, -0.0100057600000000 ] - [ -0.0253240800000000, 0.0000244200000000, -0.0101359200000000 ] - [ -0.0253998200000000, -0.0000284800000000, -0.0100057600000000 ] - [ 0.0259028600000000, 0.0000000000000000, 0.0063155000000000 ] - [ 0.0253574600000000, 0.0000000000000000, 0.0099382600000000 ] - [ 0.0254694600000000, 0.0000000000000000, 0.0100326800000000 ] - [ 0.0253429200000000, 0.0000000000000000, 0.0100127300000000 ] - [ 0.0255414500000000, 0.0000000000000000, 0.0091940700000000 ] - [ 0.0255153100000000, 0.0000000000000000, 0.0099644400000000 ] - [ 0.0253316600000000, 0.0000000000000000, 0.0100434600000000 ] - [ 0.0252599200000000, 0.0000000000000000, 0.0099769900000000 ] - [ 0.0161555700000000, 0.0092440000000000, 0.0146303000000000 ] - [ 0.0161944000000000, 0.0095422200000000, 0.0149112400000000 ] - [ 0.0155284300000000, 0.0075798800000000, 0.0138129700000000 ] - [ 0.0156779700000000, 0.0098958600000000, 0.0145621100000000 ] - [ 0.0162237500000000, 0.0095516500000000, 0.0147135800000000 ] - [ 0.0161993300000000, 0.0095044900000000, 0.0146993400000000 ] - [ 0.0165536700000000, 0.0095140700000000, 0.0143770300000000 ] - [ 0.0161727500000000, 0.0095238800000000, 0.0146179500000000 ] - [ -0.0151563900000000, 0.0079386400000000, -0.0144359300000000 ] - [ -0.0160650900000000, 0.0095761400000000, -0.0146458600000000 ] - [ -0.0162747900000000, 0.0096215600000000, -0.0146903800000000 ] - [ -0.0164223500000000, 0.0092848600000000, -0.0147665900000000 ] - [ -0.0158268800000000, 0.0094759000000000, -0.0152144800000000 ] - [ -0.0162204100000000, 0.0094230300000000, -0.0147797200000000 ] - [ -0.0160399300000000, 0.0094105700000000, -0.0146749500000000 ] - [ -0.0160485300000000, 0.0093667800000000, -0.0146133200000000 ] - [ -0.0151563900000000, -0.0079386400000000, -0.0144359300000000 ] - [ -0.0160650900000000, -0.0095761400000000, -0.0146458600000000 ] - [ -0.0162747900000000, -0.0096215600000000, -0.0146903800000000 ] - [ -0.0164223500000000, -0.0092848600000000, -0.0147665900000000 ] - [ -0.0158268800000000, -0.0094759000000000, -0.0152144800000000 ] - [ -0.0162204100000000, -0.0094230300000000, -0.0147797200000000 ] - [ -0.0160399300000000, -0.0094105700000000, -0.0146749500000000 ] - [ -0.0160485300000000, -0.0093667800000000, -0.0146133200000000 ] - [ 0.0155284300000000, -0.0075798800000000, 0.0138129700000000 ] - [ 0.0156779700000000, -0.0098958600000000, 0.0145621100000000 ] - [ 0.0161555700000000, -0.0092440000000000, 0.0146303000000000 ] - [ 0.0161944000000000, -0.0095422200000000, 0.0149112400000000 ] - [ 0.0165536700000000, -0.0095140700000000, 0.0143770300000000 ] - [ 0.0161727500000000, -0.0095238800000000, 0.0146179500000000 ] - [ 0.0162237500000000, -0.0095516500000000, 0.0147135800000000 ] - [ 0.0161993300000000, -0.0095044900000000, 0.0146993400000000 ] - [ 0.0000087300000000, 0.0011739500000000, -0.0028765200000000 ] - [ 0.0001956400000000, 0.0001609100000000, -0.0000443700000000 ] - [ 0.0001511500000000, -0.0000928700000000, 0.0000313500000000 ] - [ -0.0000904300000000, 0.0000017700000000, -0.0000087100000000 ] - [ -0.0003076300000000, -0.0001122400000000, 0.0000613000000000 ] - [ 0.0000209400000000, -0.0000521800000000, -0.0000182300000000 ] - [ 0.0000134500000000, 0.0000337100000000, -0.0000391800000000 ] - [ 0.0000562100000000, -0.0000458200000000, -0.0000244400000000 ] - [ 0.0000087300000000, -0.0011739500000000, -0.0028765200000000 ] - [ 0.0001956400000000, -0.0001609100000000, -0.0000443700000000 ] - [ 0.0001511500000000, 0.0000928700000000, 0.0000313500000000 ] - [ -0.0000904300000000, -0.0000017700000000, -0.0000087100000000 ] - [ -0.0003076300000000, 0.0001122400000000, 0.0000613000000000 ] - [ 0.0000209400000000, 0.0000521800000000, -0.0000182300000000 ] - [ 0.0000134500000000, -0.0000337100000000, -0.0000391800000000 ] - [ 0.0000562100000000, 0.0000458200000000, -0.0000244400000000 ]- atom: 65 displacement: [ 0.0099999571116489, 0.0000000000000000, 0.0000292876284936 ] forces: - [ 0.0007961100000000, 0.0000000000000000, -0.0031351000000000 ] - [ 0.0018129200000000, 0.0000000000000000, -0.0062073500000000 ] - [ 0.0002430900000000, 0.0000000000000000, -0.0035838000000000 ] - [ 0.0000049500000000, 0.0000000000000000, -0.0035848300000000 ] - [ 0.0000402800000000, 0.0000000000000000, -0.0036264400000000 ] - [ 0.0000958200000000, 0.0000000000000000, -0.0036724200000000 ] - [ -0.0000462200000000, 0.0000000000000000, -0.0035624300000000 ] - [ 0.0001026400000000, 0.0000000000000000, -0.0036014300000000 ] - [ 0.0000272700000000, 0.0000158900000000, 0.0035867000000000 ] - [ -0.0001060800000000, 0.0000227500000000, 0.0035705300000000 ] - [ 0.0000272700000000, -0.0000158900000000, 0.0035867000000000 ] - [ -0.0001060800000000, -0.0000227500000000, 0.0035705300000000 ] - [ 0.0000658000000000, -0.0003332300000000, 0.0040692300000000 ] - [ -0.0003316000000000, -0.0001185900000000, 0.0034008300000000 ] - [ 0.0000658000000000, 0.0003332300000000, 0.0040692300000000 ] - [ -0.0003316000000000, 0.0001185900000000, 0.0034008300000000 ] - [ -0.0051738600000000, -0.0014600300000000, -0.0379014600000000 ] - [ -0.0030123900000000, 0.0000027000000000, -0.0363326200000000 ] - [ -0.0051738600000000, 0.0014600300000000, -0.0379014600000000 ] - [ -0.0030123900000000, -0.0000027000000000, -0.0363326200000000 ] - [ -0.0030009700000000, 0.0000041100000000, -0.0363530100000000 ] - [ -0.0030172500000000, -0.0000114500000000, -0.0363820400000000 ] - [ -0.0030009700000000, -0.0000041100000000, -0.0363530100000000 ] - [ -0.0030172500000000, 0.0000114500000000, -0.0363820400000000 ] - [ 0.0027387400000000, 0.0000000000000000, 0.0363139100000000 ] - [ 0.0044396900000000, 0.0000000000000000, 0.0367439000000000 ] - [ 0.0029914800000000, 0.0000000000000000, 0.0363651900000000 ] - [ 0.0029585200000000, 0.0000000000000000, 0.0362432100000000 ] - [ 0.0029830200000000, 0.0000000000000000, 0.0363264500000000 ] - [ 0.0030037800000000, 0.0000000000000000, 0.0363914500000000 ] - [ 0.0030021500000000, 0.0000000000000000, 0.0363541000000000 ] - [ 0.0030228300000000, 0.0000000000000000, 0.0363538000000000 ] - [ 0.0330491600000000, -0.0003365700000000, 0.0142007500000000 ] - [ 0.0325878400000000, 0.0007201900000000, 0.0122880500000000 ] - [ 0.0330491600000000, 0.0003365700000000, 0.0142007500000000 ] - [ 0.0325878400000000, -0.0007201900000000, 0.0122880500000000 ] - [ 0.0333928100000000, 0.0000473700000000, 0.0122463900000000 ] - [ 0.0335376700000000, 0.0000397800000000, 0.0122346500000000 ] - [ 0.0333928100000000, -0.0000473700000000, 0.0122463900000000 ] - [ 0.0335376700000000, -0.0000397800000000, 0.0122346500000000 ] - [ -0.0302626600000000, 0.0000000000000000, -0.0161887800000000 ] - [ -0.0329796300000000, 0.0000000000000000, -0.0112815300000000 ] - [ -0.0336551800000000, 0.0000000000000000, -0.0124090100000000 ] - [ -0.0336086200000000, 0.0000000000000000, -0.0118593700000000 ] - [ -0.0338068000000000, 0.0000000000000000, -0.0121080900000000 ] - [ -0.0334773000000000, 0.0000000000000000, -0.0122007200000000 ] - [ -0.0335024500000000, 0.0000000000000000, -0.0122276300000000 ] - [ -0.0334362900000000, 0.0000000000000000, -0.0123157700000000 ] - [ -0.0056582100000000, -0.0037578800000000, -0.0028823100000000 ] - [ -0.0072279000000000, 0.0001339700000000, -0.0031991200000000 ] - [ -0.0056582100000000, 0.0037578800000000, -0.0028823100000000 ] - [ -0.0072279000000000, -0.0001339700000000, -0.0031991200000000 ] - [ -0.0075292800000000, 0.0000030900000000, -0.0034715600000000 ] - [ -0.0075389300000000, -0.0000577700000000, -0.0033930900000000 ] - [ -0.0075292800000000, -0.0000030900000000, -0.0034715600000000 ] - [ -0.0075389300000000, 0.0000577700000000, -0.0033930900000000 ] - [ 0.0084522500000000, 0.0000000000000000, 0.0031018700000000 ] - [ 0.0077098400000000, 0.0000000000000000, 0.0034784400000000 ] - [ 0.0074762700000000, 0.0000000000000000, 0.0033092300000000 ] - [ 0.0079690500000000, 0.0000000000000000, 0.0035563100000000 ] - [ 0.0075250800000000, 0.0000000000000000, 0.0032537700000000 ] - [ 0.0075372300000000, 0.0000000000000000, 0.0032728000000000 ] - [ 0.0075061800000000, 0.0000000000000000, 0.0034560200000000 ] - [ 0.0076865200000000, 0.0000000000000000, 0.0035697500000000 ] - [ -0.1086760500000000, 0.0000000000000000, -0.0225120000000000 ] - [ -0.0252726900000000, 0.0000000000000000, -0.0100625600000000 ] - [ -0.0268566300000000, 0.0000000000000000, -0.0106508100000000 ] - [ -0.0251487200000000, 0.0000000000000000, -0.0100225800000000 ] - [ -0.0252518000000000, 0.0000000000000000, -0.0102532700000000 ] - [ -0.0253641300000000, 0.0000000000000000, -0.0100675500000000 ] - [ -0.0254179100000000, 0.0000000000000000, -0.0100649600000000 ] - [ -0.0254138500000000, 0.0000000000000000, -0.0100705300000000 ] - [ 0.0252833500000000, -0.0000390600000000, 0.0101871600000000 ] - [ 0.0257520700000000, -0.0002211400000000, 0.0090387800000000 ] - [ 0.0252833500000000, 0.0000390600000000, 0.0101871600000000 ] - [ 0.0257520700000000, 0.0002211400000000, 0.0090387800000000 ] - [ 0.0252746200000000, 0.0000843200000000, 0.0100047700000000 ] - [ 0.0254243800000000, 0.0000157200000000, 0.0101119600000000 ] - [ 0.0252746200000000, -0.0000843200000000, 0.0100047700000000 ] - [ 0.0254243800000000, -0.0000157200000000, 0.0101119600000000 ] - [ 0.0495908800000000, 0.0288288900000000, 0.0234458700000000 ] - [ 0.0162936300000000, 0.0094075800000000, 0.0144126600000000 ] - [ 0.0175175900000000, 0.0112871100000000, 0.0155489200000000 ] - [ 0.0161068400000000, 0.0092899900000000, 0.0145496700000000 ] - [ 0.0161708300000000, 0.0095629700000000, 0.0147322300000000 ] - [ 0.0161783800000000, 0.0094678400000000, 0.0146914600000000 ] - [ 0.0161649900000000, 0.0094797800000000, 0.0147125600000000 ] - [ 0.0161354600000000, 0.0094766100000000, 0.0147020000000000 ] - [ -0.0165771300000000, 0.0103681300000000, -0.0155758500000000 ] - [ -0.0155117100000000, 0.0112234600000000, -0.0117776300000000 ] - [ -0.0160712000000000, 0.0093577300000000, -0.0146070600000000 ] - [ -0.0161126300000000, 0.0096477700000000, -0.0145176900000000 ] - [ -0.0159641000000000, 0.0092498800000000, -0.0144425400000000 ] - [ -0.0161250200000000, 0.0094533500000000, -0.0147404000000000 ] - [ -0.0161800500000000, 0.0094616000000000, -0.0146804700000000 ] - [ -0.0162439500000000, 0.0095424400000000, -0.0147631200000000 ] - [ -0.0160712000000000, -0.0093577300000000, -0.0146070600000000 ] - [ -0.0161126300000000, -0.0096477700000000, -0.0145176900000000 ] - [ -0.0165771300000000, -0.0103681300000000, -0.0155758500000000 ] - [ -0.0155117100000000, -0.0112234600000000, -0.0117776300000000 ] - [ -0.0161800500000000, -0.0094616000000000, -0.0146804700000000 ] - [ -0.0162439500000000, -0.0095424400000000, -0.0147631200000000 ] - [ -0.0159641000000000, -0.0092498800000000, -0.0144425400000000 ] - [ -0.0161250200000000, -0.0094533500000000, -0.0147404000000000 ] - [ 0.0495908800000000, -0.0288288900000000, 0.0234458700000000 ] - [ 0.0162936300000000, -0.0094075800000000, 0.0144126600000000 ] - [ 0.0175175900000000, -0.0112871100000000, 0.0155489200000000 ] - [ 0.0161068400000000, -0.0092899900000000, 0.0145496700000000 ] - [ 0.0161708300000000, -0.0095629700000000, 0.0147322300000000 ] - [ 0.0161783800000000, -0.0094678400000000, 0.0146914600000000 ] - [ 0.0161649900000000, -0.0094797800000000, 0.0147125600000000 ] - [ 0.0161354600000000, -0.0094766100000000, 0.0147020000000000 ] - [ 0.0044946500000000, -0.0031552000000000, -0.0016330000000000 ] - [ -0.0009498900000000, -0.0003865000000000, -0.0011752100000000 ] - [ 0.0001213000000000, 0.0000837100000000, -0.0001492100000000 ] - [ 0.0001119200000000, 0.0000645800000000, -0.0000841300000000 ] - [ 0.0000952500000000, 0.0000140800000000, -0.0001109300000000 ] - [ -0.0000153100000000, 0.0000109200000000, 0.0000285400000000 ] - [ 0.0000373100000000, 0.0000049200000000, -0.0000182400000000 ] - [ -0.0000273000000000, 0.0000000600000000, 0.0000163500000000 ] - [ 0.0001213000000000, -0.0000837100000000, -0.0001492100000000 ] - [ 0.0001119200000000, -0.0000645800000000, -0.0000841300000000 ] - [ 0.0044946500000000, 0.0031552000000000, -0.0016330000000000 ] - [ -0.0009498900000000, 0.0003865000000000, -0.0011752100000000 ] - [ 0.0000373100000000, -0.0000049200000000, -0.0000182400000000 ] - [ -0.0000273000000000, -0.0000000600000000, 0.0000163500000000 ] - [ 0.0000952500000000, -0.0000140800000000, -0.0001109300000000 ] - [ -0.0000153100000000, -0.0000109200000000, 0.0000285400000000 ]- atom: 65 displacement: [ -0.0099999571116489, 0.0000000000000000, -0.0000292876284936 ] forces: - [ -0.0007379200000000, 0.0000000000000000, -0.0040112000000000 ] - [ -0.0017967800000000, 0.0000000000000000, -0.0008756300000000 ] - [ -0.0001851300000000, 0.0000000000000000, -0.0035610900000000 ] - [ 0.0000502700000000, 0.0000000000000000, -0.0035613000000000 ] - [ 0.0000119400000000, 0.0000000000000000, -0.0035196200000000 ] - [ -0.0000370400000000, 0.0000000000000000, -0.0034712100000000 ] - [ 0.0000995000000000, 0.0000000000000000, -0.0035847800000000 ] - [ -0.0000463200000000, 0.0000000000000000, -0.0035464100000000 ] - [ -0.0000813200000000, -0.0000137500000000, 0.0035597300000000 ] - [ 0.0000504100000000, -0.0000223200000000, 0.0035756500000000 ] - [ -0.0000813200000000, 0.0000137500000000, 0.0035597300000000 ] - [ 0.0000504100000000, 0.0000223200000000, 0.0035756500000000 ] - [ -0.0001216200000000, 0.0003337300000000, 0.0030815100000000 ] - [ 0.0002760300000000, 0.0001182200000000, 0.0037460900000000 ] - [ -0.0001216200000000, -0.0003337300000000, 0.0030815100000000 ] - [ 0.0002760300000000, -0.0001182200000000, 0.0037460900000000 ] - [ -0.0008629700000000, 0.0014647700000000, -0.0348017700000000 ] - [ -0.0030169900000000, -0.0000021700000000, -0.0363596200000000 ] - [ -0.0008629700000000, -0.0014647700000000, -0.0348017700000000 ] - [ -0.0030169900000000, 0.0000021700000000, -0.0363596200000000 ] - [ -0.0030254100000000, -0.0000036500000000, -0.0363361400000000 ] - [ -0.0030091900000000, 0.0000110200000000, -0.0363062200000000 ] - [ -0.0030254100000000, 0.0000036500000000, -0.0363361400000000 ] - [ -0.0030091900000000, -0.0000110200000000, -0.0363062200000000 ] - [ 0.0032891800000000, 0.0000000000000000, 0.0363800200000000 ] - [ 0.0016420600000000, 0.0000000000000000, 0.0359509800000000 ] - [ 0.0030362600000000, 0.0000000000000000, 0.0363306700000000 ] - [ 0.0030686900000000, 0.0000000000000000, 0.0364491900000000 ] - [ 0.0030428700000000, 0.0000000000000000, 0.0363632700000000 ] - [ 0.0030218000000000, 0.0000000000000000, 0.0362992200000000 ] - [ 0.0030233400000000, 0.0000000000000000, 0.0363351000000000 ] - [ 0.0030042100000000, 0.0000000000000000, 0.0363367100000000 ] - [ 0.0339581800000000, 0.0003360400000000, 0.0102455700000000 ] - [ 0.0344115500000000, -0.0007333200000000, 0.0121704200000000 ] - [ 0.0339581800000000, -0.0003360400000000, 0.0102455700000000 ] - [ 0.0344115500000000, 0.0007333200000000, 0.0121704200000000 ] - [ 0.0335994000000000, -0.0000467500000000, 0.0122049400000000 ] - [ 0.0334565900000000, -0.0000398700000000, 0.0122157400000000 ] - [ 0.0335994000000000, 0.0000467500000000, 0.0122049400000000 ] - [ 0.0334565900000000, 0.0000398700000000, 0.0122157400000000 ] - [ -0.0367766400000000, 0.0000000000000000, -0.0083004600000000 ] - [ -0.0340339400000000, 0.0000000000000000, -0.0131883900000000 ] - [ -0.0333392000000000, 0.0000000000000000, -0.0120455500000000 ] - [ -0.0333916000000000, 0.0000000000000000, -0.0125945700000000 ] - [ -0.0331921700000000, 0.0000000000000000, -0.0123401600000000 ] - [ -0.0335173300000000, 0.0000000000000000, -0.0122467200000000 ] - [ -0.0334953900000000, 0.0000000000000000, -0.0122186300000000 ] - [ -0.0335584300000000, 0.0000000000000000, -0.0121326600000000 ] - [ -0.0093975900000000, 0.0037249800000000, -0.0038693900000000 ] - [ -0.0078498000000000, -0.0001367900000000, -0.0035814500000000 ] - [ -0.0093975900000000, -0.0037249800000000, -0.0038693900000000 ] - [ -0.0078498000000000, 0.0001367900000000, -0.0035814500000000 ] - [ -0.0075496400000000, -0.0000024100000000, -0.0033106600000000 ] - [ -0.0075420800000000, 0.0000585800000000, -0.0033876100000000 ] - [ -0.0075496400000000, 0.0000024100000000, -0.0033106600000000 ] - [ -0.0075420800000000, -0.0000585800000000, -0.0033876100000000 ] - [ 0.0066388400000000, 0.0000000000000000, 0.0036488500000000 ] - [ 0.0073756500000000, 0.0000000000000000, 0.0033078300000000 ] - [ 0.0076029300000000, 0.0000000000000000, 0.0034700100000000 ] - [ 0.0071130700000000, 0.0000000000000000, 0.0032294900000000 ] - [ 0.0075572900000000, 0.0000000000000000, 0.0035242800000000 ] - [ 0.0075404500000000, 0.0000000000000000, 0.0035051000000000 ] - [ 0.0075729700000000, 0.0000000000000000, 0.0033207200000000 ] - [ 0.0073918000000000, 0.0000000000000000, 0.0032089700000000 ] - [ 0.0560467800000000, 0.0000000000000000, 0.0016325800000000 ] - [ -0.0255404200000000, 0.0000000000000000, -0.0100589400000000 ] - [ -0.0239669600000000, 0.0000000000000000, -0.0094696300000000 ] - [ -0.0256597400000000, 0.0000000000000000, -0.0100916200000000 ] - [ -0.0255579600000000, 0.0000000000000000, -0.0098627000000000 ] - [ -0.0254455000000000, 0.0000000000000000, -0.0100405600000000 ] - [ -0.0253921100000000, 0.0000000000000000, -0.0100463600000000 ] - [ -0.0253952800000000, 0.0000000000000000, -0.0100366200000000 ] - [ 0.0255264100000000, 0.0000362500000000, 0.0099301300000000 ] - [ 0.0250537700000000, 0.0002276400000000, 0.0110557300000000 ] - [ 0.0255264100000000, -0.0000362500000000, 0.0099301300000000 ] - [ 0.0250537700000000, -0.0002276400000000, 0.0110557300000000 ] - [ 0.0255357600000000, -0.0000847100000000, 0.0101049700000000 ] - [ 0.0253852100000000, -0.0000158900000000, 0.0099994300000000 ] - [ 0.0255357600000000, 0.0000847100000000, 0.0101049700000000 ] - [ 0.0253852100000000, 0.0000158900000000, 0.0099994300000000 ] - [ -0.0164397300000000, -0.0089366300000000, 0.0063124500000000 ] - [ 0.0160319700000000, 0.0095435300000000, 0.0149993500000000 ] - [ 0.0148167200000000, 0.0076758400000000, 0.0138594300000000 ] - [ 0.0162257400000000, 0.0096586400000000, 0.0148580400000000 ] - [ 0.0161659600000000, 0.0093841100000000, 0.0146751200000000 ] - [ 0.0161578900000000, 0.0094789600000000, 0.0147177000000000 ] - [ 0.0161711400000000, 0.0094678500000000, 0.0146965800000000 ] - [ 0.0162014500000000, 0.0094698000000000, 0.0147072900000000 ] - [ -0.0157501900000000, 0.0085936700000000, -0.0138599000000000 ] - [ -0.0168162100000000, 0.0077144500000000, -0.0176430800000000 ] - [ -0.0162635500000000, 0.0095873400000000, -0.0147998200000000 ] - [ -0.0162196600000000, 0.0093038400000000, -0.0148912100000000 ] - [ -0.0163719900000000, 0.0096937800000000, -0.0149653800000000 ] - [ -0.0162087400000000, 0.0094949400000000, -0.0146657900000000 ] - [ -0.0161542600000000, 0.0094823400000000, -0.0147274500000000 ] - [ -0.0160907100000000, 0.0094031000000000, -0.0146446300000000 ] - [ -0.0162635500000000, -0.0095873400000000, -0.0147998200000000 ] - [ -0.0162196600000000, -0.0093038400000000, -0.0148912100000000 ] - [ -0.0157501900000000, -0.0085936700000000, -0.0138599000000000 ] - [ -0.0168162100000000, -0.0077144500000000, -0.0176430800000000 ] - [ -0.0161542600000000, -0.0094823400000000, -0.0147274500000000 ] - [ -0.0160907100000000, -0.0094031000000000, -0.0146446300000000 ] - [ -0.0163719900000000, -0.0096937800000000, -0.0149653800000000 ] - [ -0.0162087400000000, -0.0094949400000000, -0.0146657900000000 ] - [ -0.0164397300000000, 0.0089366300000000, 0.0063124500000000 ] - [ 0.0160319700000000, -0.0095435300000000, 0.0149993500000000 ] - [ 0.0148167200000000, -0.0076758400000000, 0.0138594300000000 ] - [ 0.0162257400000000, -0.0096586400000000, 0.0148580400000000 ] - [ 0.0161659600000000, -0.0093841100000000, 0.0146751200000000 ] - [ 0.0161578900000000, -0.0094789600000000, 0.0147177000000000 ] - [ 0.0161711400000000, -0.0094678500000000, 0.0146965800000000 ] - [ 0.0162014500000000, -0.0094698000000000, 0.0147072900000000 ] - [ -0.0044498700000000, 0.0030823400000000, 0.0016576000000000 ] - [ 0.0009886100000000, 0.0004128400000000, 0.0012076500000000 ] - [ -0.0001184500000000, -0.0000821900000000, 0.0001474200000000 ] - [ -0.0001115600000000, -0.0000671300000000, 0.0000856000000000 ] - [ -0.0000968100000000, -0.0000138400000000, 0.0001130500000000 ] - [ 0.0000151600000000, -0.0000112400000000, -0.0000272900000000 ] - [ -0.0000380900000000, -0.0000056100000000, 0.0000205100000000 ] - [ 0.0000264900000000, -0.0000009000000000, -0.0000143600000000 ] - [ -0.0001184500000000, 0.0000821900000000, 0.0001474200000000 ] - [ -0.0001115600000000, 0.0000671300000000, 0.0000856000000000 ] - [ -0.0044498700000000, -0.0030823400000000, 0.0016576000000000 ] - [ 0.0009886100000000, -0.0004128400000000, 0.0012076500000000 ] - [ -0.0000380900000000, 0.0000056100000000, 0.0000205100000000 ] - [ 0.0000264900000000, 0.0000009000000000, -0.0000143600000000 ] - [ -0.0000968100000000, 0.0000138400000000, 0.0001130500000000 ] - [ 0.0000151600000000, 0.0000112400000000, -0.0000272900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000306800000000, -0.0001080800000000, -0.0035692000000000 ] - [ 0.0000368300000000, -0.0001850600000000, -0.0035819800000000 ] - [ 0.0000275400000000, -0.0005483400000000, -0.0035734900000000 ] - [ 0.0000267000000000, -0.0000088600000000, -0.0035737500000000 ] - [ 0.0000260600000000, 0.0000394100000000, -0.0035717700000000 ] - [ 0.0000267400000000, 0.0000632800000000, -0.0035728900000000 ] - [ 0.0000258500000000, -0.0000555200000000, -0.0035727200000000 ] - [ 0.0000265600000000, 0.0000134800000000, -0.0035727800000000 ] - [ -0.0000577700000000, -0.0000064400000000, 0.0035269400000000 ] - [ -0.0000146000000000, -0.0000405800000000, 0.0035276100000000 ] - [ 0.0000063900000000, -0.0000067100000000, 0.0036208600000000 ] - [ -0.0000385700000000, -0.0000408800000000, 0.0036202700000000 ] - [ -0.0002514500000000, 0.0001568300000000, 0.0034705600000000 ] - [ 0.0003072100000000, 0.0000887600000000, 0.0037398900000000 ] - [ 0.0002011000000000, 0.0001560700000000, 0.0036730400000000 ] - [ -0.0003609500000000, 0.0000895100000000, 0.0034046100000000 ] - [ -0.0021783400000000, 0.0038458300000000, -0.0345470000000000 ] - [ -0.0030223600000000, -0.0001155200000000, -0.0363611900000000 ] - [ -0.0038305700000000, 0.0038681000000000, -0.0381460900000000 ] - [ -0.0030083300000000, -0.0001149400000000, -0.0363303400000000 ] - [ -0.0030109300000000, 0.0000032100000000, -0.0363310800000000 ] - [ -0.0030017500000000, 0.0000023600000000, -0.0363175000000000 ] - [ -0.0030146900000000, 0.0000035100000000, -0.0363592000000000 ] - [ -0.0030193900000000, 0.0000023900000000, -0.0363716100000000 ] - [ 0.0030116400000000, 0.0000946400000000, 0.0363468500000000 ] - [ 0.0030486100000000, 0.0018113800000000, 0.0363655900000000 ] - [ 0.0030140500000000, -0.0000372300000000, 0.0363487800000000 ] - [ 0.0030138100000000, 0.0001544800000000, 0.0363448900000000 ] - [ 0.0030125100000000, 0.0000582800000000, 0.0363473900000000 ] - [ 0.0030115600000000, 0.0000106500000000, 0.0363446100000000 ] - [ 0.0030132200000000, -0.0000364200000000, 0.0363455700000000 ] - [ 0.0030111400000000, -0.0000093200000000, 0.0363448900000000 ] - [ 0.0347833100000000, 0.0002340600000000, 0.0099773100000000 ] - [ 0.0334833800000000, 0.0006425800000000, 0.0119486800000000 ] - [ 0.0322323100000000, 0.0002378000000000, 0.0144866600000000 ] - [ 0.0335110000000000, 0.0006602200000000, 0.0125116400000000 ] - [ 0.0334806200000000, 0.0000169700000000, 0.0122677300000000 ] - [ 0.0334830300000000, 0.0000378100000000, 0.0122411000000000 ] - [ 0.0335258000000000, 0.0000171800000000, 0.0121804900000000 ] - [ 0.0335071600000000, 0.0000395000000000, 0.0122086200000000 ] - [ -0.0335272400000000, 0.0012092300000000, -0.0121958500000000 ] - [ -0.0335020700000000, -0.0001540300000000, -0.0122238400000000 ] - [ -0.0334974100000000, -0.0001016400000000, -0.0122261400000000 ] - [ -0.0335057800000000, -0.0001501300000000, -0.0122249200000000 ] - [ -0.0335011300000000, 0.0002415700000000, -0.0122260000000000 ] - [ -0.0335033800000000, -0.0000129500000000, -0.0122247000000000 ] - [ -0.0335048700000000, 0.0000149500000000, -0.0122247500000000 ] - [ -0.0334982600000000, 0.0000288200000000, -0.0122253200000000 ] - [ -0.0103037300000000, 0.0028988100000000, -0.0038618700000000 ] - [ -0.0075749600000000, -0.0001082300000000, -0.0033983500000000 ] - [ -0.0047399700000000, 0.0029203700000000, -0.0028938200000000 ] - [ -0.0075024800000000, -0.0001072000000000, -0.0033817800000000 ] - [ -0.0074781400000000, -0.0000197100000000, -0.0033495200000000 ] - [ -0.0074619800000000, -0.0000733500000000, -0.0034028100000000 ] - [ -0.0075995000000000, -0.0000206800000000, -0.0034316500000000 ] - [ -0.0076193700000000, -0.0000725900000000, -0.0033793900000000 ] - [ 0.0075290900000000, -0.0005057500000000, 0.0033900900000000 ] - [ 0.0075389300000000, -0.0000596600000000, 0.0033904200000000 ] - [ 0.0075388800000000, 0.0001159600000000, 0.0033891500000000 ] - [ 0.0075380200000000, -0.0001419600000000, 0.0033888500000000 ] - [ 0.0075380500000000, -0.0004345600000000, 0.0033918300000000 ] - [ 0.0075407800000000, -0.0000680900000000, 0.0033915100000000 ] - [ 0.0075395400000000, -0.0000039100000000, 0.0033903800000000 ] - [ 0.0075408900000000, 0.0001554700000000, 0.0033926900000000 ] - [ -0.0264570900000000, -0.0730397800000000, -0.0104063800000000 ] - [ -0.0254053300000000, 0.0000951100000000, -0.0100566700000000 ] - [ -0.0254048400000000, -0.0002737000000000, -0.0100513200000000 ] - [ -0.0254059800000000, -0.0001274700000000, -0.0100593400000000 ] - [ -0.0254032000000000, -0.0000637900000000, -0.0100629600000000 ] - [ -0.0254044200000000, -0.0000325600000000, -0.0100645700000000 ] - [ -0.0254036600000000, 0.0000489300000000, -0.0100649400000000 ] - [ -0.0254037400000000, 0.0000116500000000, -0.0100588200000000 ] - [ 0.0253686300000000, 0.0000536200000000, 0.0101710600000000 ] - [ 0.0251810500000000, -0.0005280600000000, 0.0099074100000000 ] - [ 0.0254428600000000, 0.0000562800000000, 0.0099572000000000 ] - [ 0.0256309400000000, -0.0005357800000000, 0.0102134800000000 ] - [ 0.0254901400000000, 0.0000307200000000, 0.0100378100000000 ] - [ 0.0254200400000000, 0.0000033700000000, 0.0100816500000000 ] - [ 0.0253194800000000, 0.0000314600000000, 0.0100804300000000 ] - [ 0.0253871000000000, 0.0000034500000000, 0.0100231700000000 ] - [ 0.0405567400000000, 0.0361797900000000, 0.0207206300000000 ] - [ 0.0159190400000000, 0.0095860100000000, 0.0148197900000000 ] - [ 0.0149416000000000, 0.0094362600000000, 0.0138600500000000 ] - [ 0.0161806300000000, 0.0095643800000000, 0.0147719900000000 ] - [ 0.0161790500000000, 0.0095236800000000, 0.0147886800000000 ] - [ 0.0161955100000000, 0.0095098600000000, 0.0147025300000000 ] - [ 0.0161341300000000, 0.0094251000000000, 0.0146671700000000 ] - [ 0.0161420700000000, 0.0094626700000000, 0.0146852400000000 ] - [ -0.0163834000000000, 0.0090422400000000, -0.0139033700000000 ] - [ -0.0147286500000000, 0.0116418100000000, -0.0119198700000000 ] - [ -0.0159861500000000, 0.0093148300000000, -0.0146142500000000 ] - [ -0.0161201400000000, 0.0095992900000000, -0.0145203700000000 ] - [ -0.0161302500000000, 0.0095051900000000, -0.0148026100000000 ] - [ -0.0161981400000000, 0.0094734400000000, -0.0147125900000000 ] - [ -0.0161326700000000, 0.0093973000000000, -0.0146583600000000 ] - [ -0.0161223600000000, 0.0094691900000000, -0.0146574900000000 ] - [ -0.0163405500000000, -0.0096344900000000, -0.0147899800000000 ] - [ -0.0162192600000000, -0.0093477700000000, -0.0148863300000000 ] - [ -0.0159317000000000, -0.0099087100000000, -0.0155226700000000 ] - [ -0.0176049400000000, -0.0073039700000000, -0.0174905400000000 ] - [ -0.0162020900000000, -0.0095517400000000, -0.0147473600000000 ] - [ -0.0162091300000000, -0.0094910900000000, -0.0147430800000000 ] - [ -0.0162009500000000, -0.0094521400000000, -0.0145990700000000 ] - [ -0.0161345200000000, -0.0094829300000000, -0.0146906800000000 ] - [ -0.0072421100000000, 0.0163070000000000, 0.0089475600000000 ] - [ 0.0164059000000000, -0.0093762900000000, 0.0145835100000000 ] - [ 0.0173905400000000, -0.0095357900000000, 0.0155493000000000 ] - [ 0.0161453900000000, -0.0093951500000000, 0.0146303400000000 ] - [ 0.0161611500000000, -0.0094139100000000, 0.0146199500000000 ] - [ 0.0161371000000000, -0.0094420000000000, 0.0146985000000000 ] - [ 0.0162050100000000, -0.0095125100000000, 0.0147406500000000 ] - [ 0.0161916200000000, -0.0094885200000000, 0.0147165500000000 ] - [ -0.0026213900000000, 0.0008507300000000, 0.0014539200000000 ] - [ -0.0001909600000000, -0.0002892300000000, -0.0004154800000000 ] - [ -0.0000174500000000, 0.0000852400000000, -0.0001476700000000 ] - [ 0.0002217200000000, 0.0001581900000000, -0.0000617600000000 ] - [ -0.0000171000000000, -0.0000378600000000, -0.0000324800000000 ] - [ -0.0000072000000000, -0.0000027700000000, -0.0000185900000000 ] - [ 0.0000244600000000, 0.0000180200000000, -0.0000182100000000 ] - [ 0.0000147800000000, 0.0000059900000000, -0.0000072200000000 ] - [ 0.0000162900000000, 0.0000865300000000, 0.0001514400000000 ] - [ -0.0002196900000000, 0.0001586400000000, 0.0000648100000000 ] - [ 0.0026220100000000, 0.0008624500000000, -0.0014289100000000 ] - [ 0.0001758500000000, -0.0002909700000000, 0.0004093900000000 ] - [ -0.0000228400000000, 0.0000167900000000, 0.0000151900000000 ] - [ -0.0000139300000000, 0.0000035700000000, 0.0000037100000000 ] - [ 0.0000189000000000, -0.0000401500000000, 0.0000297400000000 ] - [ 0.0000070700000000, -0.0000047400000000, 0.0000148900000000 ]- atom: 65 displacement: [ -0.0022865591917736, 0.0000000000000000, 0.0097350730383760 ] forces: - [ 0.0001082900000000, 0.0000000000000000, -0.0034431600000000 ] - [ -0.0035531900000000, 0.0000000000000000, 0.0006377300000000 ] - [ 0.0000894000000000, 0.0000000000000000, -0.0035971700000000 ] - [ 0.0000324100000000, 0.0000000000000000, -0.0035688300000000 ] - [ 0.0003704300000000, 0.0000000000000000, -0.0035407300000000 ] - [ -0.0002340300000000, 0.0000000000000000, -0.0032494300000000 ] - [ 0.0000635400000000, 0.0000000000000000, -0.0035796900000000 ] - [ -0.0000187000000000, 0.0000000000000000, -0.0035102700000000 ] - [ -0.0001384700000000, -0.0001944700000000, 0.0035706800000000 ] - [ 0.0001116400000000, 0.0000915100000000, 0.0037062800000000 ] - [ -0.0001384700000000, 0.0001944700000000, 0.0035706800000000 ] - [ 0.0001116400000000, -0.0000915100000000, 0.0037062800000000 ] - [ 0.0001216700000000, 0.0000647700000000, 0.0034522000000000 ] - [ -0.0000353600000000, 0.0000043400000000, 0.0035551600000000 ] - [ 0.0001216700000000, -0.0000647700000000, 0.0034522000000000 ] - [ -0.0000353600000000, -0.0000043400000000, 0.0035551600000000 ] - [ -0.0036331300000000, 0.0000275000000000, -0.0362532300000000 ] - [ -0.0028377600000000, 0.0001132800000000, -0.0364242200000000 ] - [ -0.0036331300000000, -0.0000275000000000, -0.0362532300000000 ] - [ -0.0028377600000000, -0.0001132800000000, -0.0364242200000000 ] - [ -0.0030634100000000, -0.0000599900000000, -0.0363408000000000 ] - [ -0.0030225800000000, 0.0000113400000000, -0.0363351200000000 ] - [ -0.0030634100000000, 0.0000599900000000, -0.0363408000000000 ] - [ -0.0030225800000000, -0.0000113400000000, -0.0363351200000000 ] - [ 0.0032101800000000, 0.0000000000000000, 0.0361983800000000 ] - [ 0.0100801600000000, 0.0000000000000000, 0.0717898900000000 ] - [ 0.0030725600000000, 0.0000000000000000, 0.0363591000000000 ] - [ 0.0028257500000000, 0.0000000000000000, 0.0363644700000000 ] - [ 0.0030558500000000, 0.0000000000000000, 0.0363687500000000 ] - [ 0.0029780100000000, 0.0000000000000000, 0.0363446400000000 ] - [ 0.0030173100000000, 0.0000000000000000, 0.0363418500000000 ] - [ 0.0030002300000000, 0.0000000000000000, 0.0363540500000000 ] - [ 0.0328321800000000, 0.0001220100000000, 0.0133119600000000 ] - [ 0.0336599500000000, -0.0000036900000000, 0.0117232900000000 ] - [ 0.0328321800000000, -0.0001220100000000, 0.0133119600000000 ] - [ 0.0336599500000000, 0.0000036900000000, 0.0117232900000000 ] - [ 0.0336424400000000, -0.0000630700000000, 0.0121310700000000 ] - [ 0.0334846100000000, -0.0000253900000000, 0.0122601900000000 ] - [ 0.0336424400000000, 0.0000630700000000, 0.0121310700000000 ] - [ 0.0334846100000000, 0.0000253900000000, 0.0122601900000000 ] - [ -0.0425064800000000, 0.0000000000000000, -0.0031532800000000 ] - [ -0.0328544100000000, 0.0000000000000000, -0.0127126600000000 ] - [ -0.0336063900000000, 0.0000000000000000, -0.0121468600000000 ] - [ -0.0333750700000000, 0.0000000000000000, -0.0123804200000000 ] - [ -0.0328645800000000, 0.0000000000000000, -0.0122584100000000 ] - [ -0.0335247500000000, 0.0000000000000000, -0.0122585200000000 ] - [ -0.0334866600000000, 0.0000000000000000, -0.0122411000000000 ] - [ -0.0335081700000000, 0.0000000000000000, -0.0122339900000000 ] - [ -0.0056991200000000, -0.0014002700000000, -0.0036963000000000 ] - [ -0.0075761400000000, 0.0000674000000000, -0.0032368500000000 ] - [ -0.0056991200000000, 0.0014002700000000, -0.0036963000000000 ] - [ -0.0075761400000000, -0.0000674000000000, -0.0032368500000000 ] - [ -0.0076002900000000, 0.0000293000000000, -0.0033033300000000 ] - [ -0.0075396600000000, 0.0000435000000000, -0.0034313300000000 ] - [ -0.0076002900000000, -0.0000293000000000, -0.0033033300000000 ] - [ -0.0075396600000000, -0.0000435000000000, -0.0034313300000000 ] - [ 0.0029773400000000, 0.0000000000000000, 0.0060910400000000 ] - [ 0.0069627800000000, 0.0000000000000000, 0.0033587300000000 ] - [ 0.0076196800000000, 0.0000000000000000, 0.0034413900000000 ] - [ 0.0074166100000000, 0.0000000000000000, 0.0033903100000000 ] - [ 0.0069450800000000, 0.0000000000000000, 0.0041642500000000 ] - [ 0.0075464400000000, 0.0000000000000000, 0.0035070200000000 ] - [ 0.0075325900000000, 0.0000000000000000, 0.0033827500000000 ] - [ 0.0075822000000000, 0.0000000000000000, 0.0034379700000000 ] - [ -0.0177716400000000, 0.0000000000000000, -0.0879488100000000 ] - [ -0.0254352000000000, 0.0000000000000000, -0.0098604000000000 ] - [ -0.0256431100000000, 0.0000000000000000, -0.0104593500000000 ] - [ -0.0254269200000000, 0.0000000000000000, -0.0099337000000000 ] - [ -0.0256263200000000, 0.0000000000000000, -0.0102747900000000 ] - [ -0.0254218700000000, 0.0000000000000000, -0.0100354800000000 ] - [ -0.0254064200000000, 0.0000000000000000, -0.0100875800000000 ] - [ -0.0254125800000000, 0.0000000000000000, -0.0100756900000000 ] - [ 0.0255573600000000, 0.0001068100000000, 0.0097666900000000 ] - [ 0.0243519700000000, -0.0000956900000000, 0.0094737000000000 ] - [ 0.0255573600000000, -0.0001068100000000, 0.0097666900000000 ] - [ 0.0243519700000000, 0.0000956900000000, 0.0094737000000000 ] - [ 0.0253879000000000, -0.0000434800000000, 0.0100369100000000 ] - [ 0.0254536000000000, 0.0000228500000000, 0.0100365500000000 ] - [ 0.0253879000000000, 0.0000434800000000, 0.0100369100000000 ] - [ 0.0254536000000000, -0.0000228500000000, 0.0100365500000000 ] - [ 0.0188756500000000, 0.0140567200000000, 0.0252367400000000 ] - [ 0.0161128600000000, 0.0093620800000000, 0.0148243800000000 ] - [ 0.0163511800000000, 0.0097572900000000, 0.0147143100000000 ] - [ 0.0160268800000000, 0.0095532500000000, 0.0146076100000000 ] - [ 0.0161306500000000, 0.0094332100000000, 0.0149347300000000 ] - [ 0.0161821900000000, 0.0094871200000000, 0.0147185200000000 ] - [ 0.0161574500000000, 0.0094559000000000, 0.0147175200000000 ] - [ 0.0161899100000000, 0.0094837800000000, 0.0147073300000000 ] - [ -0.0148287400000000, 0.0080678000000000, -0.0134194900000000 ] - [ -0.0145113300000000, 0.0107958800000000, -0.0123052600000000 ] - [ -0.0162842300000000, 0.0095296300000000, -0.0147461800000000 ] - [ -0.0157014900000000, 0.0098518900000000, -0.0144442200000000 ] - [ -0.0162565100000000, 0.0096442200000000, -0.0147183100000000 ] - [ -0.0161963400000000, 0.0095094000000000, -0.0147245500000000 ] - [ -0.0161585100000000, 0.0094930800000000, -0.0147198800000000 ] - [ -0.0161542500000000, 0.0095037100000000, -0.0146808200000000 ] - [ -0.0162842300000000, -0.0095296300000000, -0.0147461800000000 ] - [ -0.0157014900000000, -0.0098518900000000, -0.0144442200000000 ] - [ -0.0148287400000000, -0.0080678000000000, -0.0134194900000000 ] - [ -0.0145113300000000, -0.0107958800000000, -0.0123052600000000 ] - [ -0.0161585100000000, -0.0094930800000000, -0.0147198800000000 ] - [ -0.0161542500000000, -0.0095037100000000, -0.0146808200000000 ] - [ -0.0162565100000000, -0.0096442200000000, -0.0147183100000000 ] - [ -0.0161963400000000, -0.0095094000000000, -0.0147245500000000 ] - [ 0.0188756500000000, -0.0140567200000000, 0.0252367400000000 ] - [ 0.0161128600000000, -0.0093620800000000, 0.0148243800000000 ] - [ 0.0163511800000000, -0.0097572900000000, 0.0147143100000000 ] - [ 0.0160268800000000, -0.0095532500000000, 0.0146076100000000 ] - [ 0.0161306500000000, -0.0094332100000000, 0.0149347300000000 ] - [ 0.0161821900000000, -0.0094871200000000, 0.0147185200000000 ] - [ 0.0161574500000000, -0.0094559000000000, 0.0147175200000000 ] - [ 0.0161899100000000, -0.0094837800000000, 0.0147073300000000 ] - [ -0.0048196000000000, 0.0037649800000000, -0.0016800600000000 ] - [ 0.0000084300000000, 0.0001352200000000, 0.0004101700000000 ] - [ 0.0000396200000000, -0.0000865700000000, -0.0000826400000000 ] - [ 0.0000015900000000, -0.0000055400000000, 0.0000081600000000 ] - [ -0.0000147200000000, 0.0000258400000000, 0.0001384500000000 ] - [ -0.0000006200000000, -0.0000018600000000, -0.0000094900000000 ] - [ -0.0000149100000000, -0.0000074900000000, 0.0000295200000000 ] - [ 0.0000022300000000, 0.0000074000000000, -0.0000110400000000 ] - [ 0.0000396200000000, 0.0000865700000000, -0.0000826400000000 ] - [ 0.0000015900000000, 0.0000055400000000, 0.0000081600000000 ] - [ -0.0048196000000000, -0.0037649800000000, -0.0016800600000000 ] - [ 0.0000084300000000, -0.0001352200000000, 0.0004101700000000 ] - [ -0.0000149100000000, 0.0000074900000000, 0.0000295200000000 ] - [ 0.0000022300000000, -0.0000074000000000, -0.0000110400000000 ] - [ -0.0000147200000000, -0.0000258400000000, 0.0001384500000000 ] - [ -0.0000006200000000, 0.0000018600000000, -0.0000094900000000 ]- atom: 65 displacement: [ 0.0022865591917736, 0.0000000000000000, -0.0097350730383760 ] forces: - [ -0.0000655000000000, 0.0000000000000000, -0.0037083000000000 ] - [ 0.0034921500000000, 0.0000000000000000, -0.0076726400000000 ] - [ -0.0000413300000000, 0.0000000000000000, -0.0035481000000000 ] - [ 0.0000178600000000, 0.0000000000000000, -0.0035763000000000 ] - [ -0.0003284900000000, 0.0000000000000000, -0.0036046700000000 ] - [ 0.0002914200000000, 0.0000000000000000, -0.0039064500000000 ] - [ -0.0000146600000000, 0.0000000000000000, -0.0035653600000000 ] - [ 0.0000697600000000, 0.0000000000000000, -0.0036363200000000 ] - [ 0.0000910200000000, 0.0001980000000000, 0.0035738500000000 ] - [ -0.0001664200000000, -0.0000948100000000, 0.0034355900000000 ] - [ 0.0000910200000000, -0.0001980000000000, 0.0035738500000000 ] - [ -0.0001664200000000, 0.0000948100000000, 0.0034355900000000 ] - [ -0.0001726100000000, -0.0000644700000000, 0.0036928700000000 ] - [ -0.0000126600000000, -0.0000037300000000, 0.0035913400000000 ] - [ -0.0001726100000000, 0.0000644700000000, 0.0036928700000000 ] - [ -0.0000126600000000, 0.0000037300000000, 0.0035913400000000 ] - [ -0.0023802600000000, -0.0000071400000000, -0.0364318800000000 ] - [ -0.0031910300000000, -0.0001134900000000, -0.0362669400000000 ] - [ -0.0023802600000000, 0.0000071400000000, -0.0364318800000000 ] - [ -0.0031910300000000, 0.0001134900000000, -0.0362669400000000 ] - [ -0.0029640700000000, 0.0000606300000000, -0.0363514400000000 ] - [ -0.0030064100000000, -0.0000117200000000, -0.0363547600000000 ] - [ -0.0029640700000000, -0.0000606300000000, -0.0363514400000000 ] - [ -0.0030064100000000, 0.0000117200000000, -0.0363547600000000 ] - [ 0.0028145100000000, 0.0000000000000000, 0.0364996500000000 ] - [ -0.0046117500000000, 0.0000000000000000, -0.0012510100000000 ] - [ 0.0029572600000000, 0.0000000000000000, 0.0363389600000000 ] - [ 0.0032047000000000, 0.0000000000000000, 0.0363319300000000 ] - [ 0.0029736400000000, 0.0000000000000000, 0.0363251800000000 ] - [ 0.0030482100000000, 0.0000000000000000, 0.0363434600000000 ] - [ 0.0030105400000000, 0.0000000000000000, 0.0363522100000000 ] - [ 0.0030279000000000, 0.0000000000000000, 0.0363374300000000 ] - [ 0.0341710900000000, -0.0001253000000000, 0.0111345300000000 ] - [ 0.0333345000000000, 0.0000006500000000, 0.0127310600000000 ] - [ 0.0341710900000000, 0.0001253000000000, 0.0111345300000000 ] - [ 0.0333345000000000, -0.0000006500000000, 0.0127310600000000 ] - [ 0.0333502400000000, 0.0000613700000000, 0.0123212400000000 ] - [ 0.0335105800000000, 0.0000263700000000, 0.0121905600000000 ] - [ 0.0333502400000000, -0.0000613700000000, 0.0123212400000000 ] - [ 0.0335105800000000, -0.0000263700000000, 0.0121905600000000 ] - [ -0.0243004000000000, 0.0000000000000000, -0.0214371500000000 ] - [ -0.0341528000000000, 0.0000000000000000, -0.0117252500000000 ] - [ -0.0333874200000000, 0.0000000000000000, -0.0123085600000000 ] - [ -0.0336232300000000, 0.0000000000000000, -0.0120743700000000 ] - [ -0.0341094500000000, 0.0000000000000000, -0.0121861400000000 ] - [ -0.0334698600000000, 0.0000000000000000, -0.0121923600000000 ] - [ -0.0335089800000000, 0.0000000000000000, -0.0122098100000000 ] - [ -0.0334872100000000, 0.0000000000000000, -0.0122163700000000 ] - [ -0.0093973200000000, 0.0014278400000000, -0.0030942600000000 ] - [ -0.0074996600000000, -0.0000647500000000, -0.0035421300000000 ] - [ -0.0093973200000000, -0.0014278400000000, -0.0030942600000000 ] - [ -0.0074996600000000, 0.0000647500000000, -0.0035421300000000 ] - [ -0.0074772700000000, -0.0000295500000000, -0.0034794100000000 ] - [ -0.0075387000000000, -0.0000449900000000, -0.0033478400000000 ] - [ -0.0074772700000000, 0.0000295500000000, -0.0034794100000000 ] - [ -0.0075387000000000, 0.0000449900000000, -0.0033478400000000 ] - [ 0.0121703800000000, 0.0000000000000000, 0.0005887400000000 ] - [ 0.0081303500000000, 0.0000000000000000, 0.0034254400000000 ] - [ 0.0074580200000000, 0.0000000000000000, 0.0033385500000000 ] - [ 0.0076623900000000, 0.0000000000000000, 0.0033903800000000 ] - [ 0.0081116300000000, 0.0000000000000000, 0.0026314300000000 ] - [ 0.0075289700000000, 0.0000000000000000, 0.0032693600000000 ] - [ 0.0075449600000000, 0.0000000000000000, 0.0033940900000000 ] - [ 0.0074935000000000, 0.0000000000000000, 0.0033384200000000 ] - [ -0.0323934100000000, 0.0000000000000000, 0.0702643300000000 ] - [ -0.0253741200000000, 0.0000000000000000, -0.0102543700000000 ] - [ -0.0251610100000000, 0.0000000000000000, -0.0096450800000000 ] - [ -0.0253833800000000, 0.0000000000000000, -0.0101731200000000 ] - [ -0.0251860400000000, 0.0000000000000000, -0.0098327400000000 ] - [ -0.0253883100000000, 0.0000000000000000, -0.0100712400000000 ] - [ -0.0254050100000000, 0.0000000000000000, -0.0100202400000000 ] - [ -0.0253977300000000, 0.0000000000000000, -0.0100321300000000 ] - [ 0.0252589500000000, -0.0001127300000000, 0.0103420400000000 ] - [ 0.0264812200000000, 0.0000898300000000, 0.0106457500000000 ] - [ 0.0252589500000000, 0.0001127300000000, 0.0103420400000000 ] - [ 0.0264812200000000, -0.0000898300000000, 0.0106457500000000 ] - [ 0.0254252400000000, 0.0000424100000000, 0.0100684800000000 ] - [ 0.0253562600000000, -0.0000237600000000, 0.0100728700000000 ] - [ 0.0254252400000000, -0.0000424100000000, 0.0100684800000000 ] - [ 0.0253562600000000, 0.0000237600000000, 0.0100728700000000 ] - [ 0.0133467000000000, 0.0048385600000000, 0.0041260100000000 ] - [ 0.0162252700000000, 0.0095846700000000, 0.0145808800000000 ] - [ 0.0159703300000000, 0.0091800100000000, 0.0146867200000000 ] - [ 0.0163091600000000, 0.0093937900000000, 0.0148008400000000 ] - [ 0.0162051200000000, 0.0095142500000000, 0.0144710100000000 ] - [ 0.0161523400000000, 0.0094595000000000, 0.0146916100000000 ] - [ 0.0161779300000000, 0.0094925600000000, 0.0146922700000000 ] - [ 0.0161451300000000, 0.0094621500000000, 0.0147024500000000 ] - [ -0.0175084400000000, 0.0108898700000000, -0.0160060200000000 ] - [ -0.0178417800000000, 0.0081284700000000, -0.0171131800000000 ] - [ -0.0160491100000000, 0.0094148300000000, -0.0146630000000000 ] - [ -0.0166418000000000, 0.0090918900000000, -0.0149719800000000 ] - [ -0.0160799900000000, 0.0093065500000000, -0.0146934800000000 ] - [ -0.0161370200000000, 0.0094371800000000, -0.0146856900000000 ] - [ -0.0161751000000000, 0.0094528500000000, -0.0146907200000000 ] - [ -0.0161799700000000, 0.0094408300000000, -0.0147301100000000 ] - [ -0.0160491100000000, -0.0094148300000000, -0.0146630000000000 ] - [ -0.0166418000000000, -0.0090918900000000, -0.0149719800000000 ] - [ -0.0175084400000000, -0.0108898700000000, -0.0160060200000000 ] - [ -0.0178417800000000, -0.0081284700000000, -0.0171131800000000 ] - [ -0.0161751000000000, -0.0094528500000000, -0.0146907200000000 ] - [ -0.0161799700000000, -0.0094408300000000, -0.0147301100000000 ] - [ -0.0160799900000000, -0.0093065500000000, -0.0146934800000000 ] - [ -0.0161370200000000, -0.0094371800000000, -0.0146856900000000 ] - [ 0.0133467000000000, -0.0048385600000000, 0.0041260100000000 ] - [ 0.0162252700000000, -0.0095846700000000, 0.0145808800000000 ] - [ 0.0159703300000000, -0.0091800100000000, 0.0146867200000000 ] - [ 0.0163091600000000, -0.0093937900000000, 0.0148008400000000 ] - [ 0.0162051200000000, -0.0095142500000000, 0.0144710100000000 ] - [ 0.0161523400000000, -0.0094595000000000, 0.0146916100000000 ] - [ 0.0161779300000000, -0.0094925600000000, 0.0146922700000000 ] - [ 0.0161451300000000, -0.0094621500000000, 0.0147024500000000 ] - [ 0.0048411400000000, -0.0037852500000000, 0.0016857700000000 ] - [ -0.0000231100000000, -0.0001367200000000, -0.0004140800000000 ] - [ -0.0000392400000000, 0.0000899900000000, 0.0000850600000000 ] - [ -0.0000019100000000, 0.0000048400000000, -0.0000043400000000 ] - [ 0.0000112800000000, -0.0000276500000000, -0.0001321600000000 ] - [ 0.0000000300000000, 0.0000011500000000, 0.0000084200000000 ] - [ 0.0000144500000000, 0.0000075400000000, -0.0000294900000000 ] - [ -0.0000031200000000, -0.0000088900000000, 0.0000109500000000 ] - [ -0.0000392400000000, -0.0000899900000000, 0.0000850600000000 ] - [ -0.0000019100000000, -0.0000048400000000, -0.0000043400000000 ] - [ 0.0048411400000000, 0.0037852500000000, 0.0016857700000000 ] - [ -0.0000231100000000, 0.0001367200000000, -0.0004140800000000 ] - [ 0.0000144500000000, -0.0000075400000000, -0.0000294900000000 ] - [ -0.0000031200000000, 0.0000088900000000, 0.0000109500000000 ] - [ 0.0000112800000000, 0.0000276500000000, -0.0001321600000000 ] - [ 0.0000000300000000, -0.0000011500000000, 0.0000084200000000 ]- atom: 81 displacement: [ 0.0099999571116489, 0.0000000000000000, 0.0000292876284936 ] forces: - [ 0.0020491600000000, -0.0028625100000000, -0.0014651700000000 ] - [ 0.0005061800000000, -0.0000161800000000, -0.0039772300000000 ] - [ -0.0001642800000000, 0.0008949400000000, -0.0035563000000000 ] - [ 0.0000163400000000, 0.0000188600000000, -0.0035390600000000 ] - [ -0.0002055000000000, 0.0001800500000000, -0.0032247600000000 ] - [ 0.0000948400000000, 0.0000099400000000, -0.0034374400000000 ] - [ 0.0000138100000000, 0.0000346600000000, -0.0035868400000000 ] - [ 0.0000399000000000, 0.0000270100000000, -0.0036018000000000 ] - [ 0.0000046000000000, 0.0001543600000000, 0.0036740000000000 ] - [ -0.0000742200000000, 0.0000721400000000, 0.0036204700000000 ] - [ 0.0000919300000000, -0.0002024700000000, 0.0035829800000000 ] - [ -0.0000101600000000, -0.0001039700000000, 0.0035883300000000 ] - [ 0.0000510200000000, 0.0001344700000000, 0.0033430200000000 ] - [ -0.0001132700000000, 0.0000171900000000, 0.0034877000000000 ] - [ -0.0003586300000000, -0.0003952700000000, 0.0027285100000000 ] - [ 0.0007617900000000, -0.0002301300000000, 0.0038526500000000 ] - [ -0.0024379000000000, -0.0000104100000000, -0.0360622100000000 ] - [ -0.0030520200000000, 0.0000653800000000, -0.0363384300000000 ] - [ 0.0055302000000000, -0.0134934700000000, -0.0292846100000000 ] - [ -0.0026619100000000, 0.0000763500000000, -0.0366886800000000 ] - [ -0.0030038200000000, 0.0000229900000000, -0.0363595300000000 ] - [ -0.0030047900000000, 0.0000109900000000, -0.0363433900000000 ] - [ -0.0030057400000000, -0.0000360400000000, -0.0363221700000000 ] - [ -0.0029978800000000, -0.0000246100000000, -0.0362615200000000 ] - [ 0.0031392000000000, -0.0000919400000000, 0.0364380800000000 ] - [ 0.0030855200000000, 0.0001903500000000, 0.0393181200000000 ] - [ 0.0029610700000000, 0.0000521600000000, 0.0363224600000000 ] - [ 0.0029232700000000, 0.0000756600000000, 0.0362676000000000 ] - [ 0.0030500300000000, -0.0000933000000000, 0.0363626800000000 ] - [ 0.0030014600000000, -0.0000195700000000, 0.0363480000000000 ] - [ 0.0030261200000000, 0.0000733100000000, 0.0363386200000000 ] - [ 0.0030048300000000, 0.0000256600000000, 0.0363246300000000 ] - [ 0.0329368100000000, 0.0000726000000000, 0.0125752600000000 ] - [ 0.0337632200000000, -0.0000990100000000, 0.0121629200000000 ] - [ 0.0397702200000000, 0.0041632200000000, 0.0083221200000000 ] - [ 0.0383101200000000, -0.0029283300000000, 0.0134246300000000 ] - [ 0.0334798800000000, -0.0000370800000000, 0.0122454800000000 ] - [ 0.0334681100000000, -0.0000190700000000, 0.0122348200000000 ] - [ 0.0334243300000000, 0.0002289200000000, 0.0124853000000000 ] - [ 0.0334716000000000, 0.0000419000000000, 0.0122339200000000 ] - [ -0.0362420300000000, -0.0024192700000000, -0.0116569200000000 ] - [ -0.0336186500000000, 0.0000761500000000, -0.0122244500000000 ] - [ -0.0331224700000000, -0.0001909200000000, -0.0122977400000000 ] - [ -0.0334464600000000, -0.0002379300000000, -0.0123769200000000 ] - [ -0.0333404500000000, 0.0003167300000000, -0.0123333500000000 ] - [ -0.0334975700000000, 0.0000200800000000, -0.0122366800000000 ] - [ -0.0336046200000000, 0.0000299400000000, -0.0121486700000000 ] - [ -0.0335399100000000, -0.0000275200000000, -0.0121581400000000 ] - [ -0.0068507600000000, -0.0006632500000000, -0.0032157000000000 ] - [ -0.0077278800000000, -0.0001788200000000, -0.0034610200000000 ] - [ -0.0077671300000000, -0.0024573100000000, -0.0027705400000000 ] - [ -0.0078674400000000, 0.0002927900000000, -0.0029660300000000 ] - [ -0.0075650600000000, -0.0000344200000000, -0.0034583000000000 ] - [ -0.0075773100000000, -0.0000334900000000, -0.0034388600000000 ] - [ -0.0075629000000000, -0.0001194300000000, -0.0037982400000000 ] - [ -0.0075483700000000, -0.0000104800000000, -0.0034024000000000 ] - [ 0.0085766500000000, 0.0001673000000000, 0.0025976000000000 ] - [ 0.0074545000000000, -0.0000642300000000, 0.0032688000000000 ] - [ 0.0073977400000000, -0.0001064700000000, 0.0034713800000000 ] - [ 0.0074709500000000, -0.0004362000000000, 0.0036373800000000 ] - [ 0.0073410200000000, -0.0003428600000000, 0.0029903200000000 ] - [ 0.0075644500000000, 0.0000996800000000, 0.0034535800000000 ] - [ 0.0075945100000000, -0.0001467100000000, 0.0032701900000000 ] - [ 0.0073885100000000, -0.0001934700000000, 0.0032353400000000 ] - [ 0.0072207100000000, 0.0234427500000000, 0.0004164600000000 ] - [ -0.0252733100000000, -0.0002461500000000, -0.0100890000000000 ] - [ -0.0240630000000000, -0.0012321300000000, -0.0095573000000000 ] - [ -0.0254653500000000, 0.0000194300000000, -0.0102210100000000 ] - [ -0.0254006700000000, 0.0000065900000000, -0.0100954200000000 ] - [ -0.0253939200000000, 0.0000270800000000, -0.0100416100000000 ] - [ -0.0254056200000000, -0.0000332900000000, -0.0100668500000000 ] - [ -0.0254368500000000, -0.0000228700000000, -0.0100416000000000 ] - [ 0.0255012100000000, -0.0001778500000000, 0.0099592400000000 ] - [ 0.0254560300000000, -0.0000515900000000, 0.0105548600000000 ] - [ 0.0249822900000000, 0.0002238100000000, 0.0113514500000000 ] - [ 0.0260644600000000, -0.0014497400000000, 0.0119082700000000 ] - [ 0.0253891500000000, -0.0000354500000000, 0.0100622300000000 ] - [ 0.0253256900000000, -0.0000435000000000, 0.0100533800000000 ] - [ 0.0256082900000000, -0.0000342100000000, 0.0100145500000000 ] - [ 0.0254438900000000, 0.0000320900000000, 0.0100352800000000 ] - [ -0.0597253900000000, 0.0037233600000000, 0.0199435000000000 ] - [ 0.0162517400000000, 0.0093509600000000, 0.0147053900000000 ] - [ 0.0159921600000000, 0.0095404700000000, 0.0143273300000000 ] - [ 0.0164034900000000, 0.0096661500000000, 0.0148266800000000 ] - [ 0.0163271800000000, 0.0094883700000000, 0.0145203100000000 ] - [ 0.0161842800000000, 0.0094706000000000, 0.0146893200000000 ] - [ 0.0162152300000000, 0.0095255400000000, 0.0147423100000000 ] - [ 0.0161955200000000, 0.0095141500000000, 0.0147200000000000 ] - [ -0.0162535300000000, 0.0099067300000000, -0.0151148400000000 ] - [ -0.0161795000000000, 0.0096330500000000, -0.0146417300000000 ] - [ -0.0162594100000000, 0.0096552800000000, -0.0146926400000000 ] - [ -0.0161786800000000, 0.0095609500000000, -0.0144297900000000 ] - [ -0.0161910000000000, 0.0095298100000000, -0.0147524900000000 ] - [ -0.0161697100000000, 0.0094938200000000, -0.0146944700000000 ] - [ -0.0161898900000000, 0.0095818900000000, -0.0148218800000000 ] - [ -0.0161722000000000, 0.0094196900000000, -0.0147145100000000 ] - [ -0.0159170900000000, -0.0092505100000000, -0.0145485400000000 ] - [ -0.0158761500000000, -0.0093073800000000, -0.0145746800000000 ] - [ -0.0136332300000000, -0.0092773100000000, -0.0211788800000000 ] - [ -0.0162754600000000, -0.0095836100000000, -0.0153672000000000 ] - [ -0.0161161800000000, -0.0094089600000000, -0.0146703000000000 ] - [ -0.0160673600000000, -0.0094057500000000, -0.0146130900000000 ] - [ -0.0159990500000000, -0.0094885900000000, -0.0149477100000000 ] - [ -0.0162203300000000, -0.0094967000000000, -0.0147691300000000 ] - [ 0.0111128000000000, -0.0100982500000000, 0.0120423800000000 ] - [ 0.0160530000000000, -0.0094526600000000, 0.0147217700000000 ] - [ 0.0145272100000000, -0.0060323600000000, 0.0152864200000000 ] - [ 0.0157471500000000, -0.0095369200000000, 0.0150637800000000 ] - [ 0.0161793800000000, -0.0095273800000000, 0.0146961400000000 ] - [ 0.0161502900000000, -0.0094873000000000, 0.0146726800000000 ] - [ 0.0162557200000000, -0.0094807100000000, 0.0146714100000000 ] - [ 0.0161701800000000, -0.0094996200000000, 0.0146962300000000 ] - [ 0.0005826500000000, -0.0007004500000000, 0.0001409600000000 ] - [ 0.0004838900000000, 0.0003198300000000, 0.0002058300000000 ] - [ -0.0004823500000000, 0.0001275100000000, -0.0000294000000000 ] - [ 0.0004064900000000, 0.0003376000000000, -0.0002391800000000 ] - [ -0.0000073900000000, 0.0000453500000000, -0.0000301000000000 ] - [ 0.0000099800000000, -0.0000119700000000, -0.0000068100000000 ] - [ -0.0000418200000000, -0.0000146700000000, -0.0000453600000000 ] - [ 0.0000093000000000, -0.0000018700000000, -0.0000266200000000 ] - [ -0.0000237400000000, -0.0001800800000000, 0.0000839400000000 ] - [ 0.0000435300000000, -0.0000385800000000, 0.0001160700000000 ] - [ 0.0236676600000000, 0.0016030800000000, -0.0195428800000000 ] - [ -0.0001898900000000, -0.0001081000000000, -0.0000659300000000 ] - [ 0.0000201800000000, -0.0000126600000000, -0.0000155000000000 ] - [ 0.0000383900000000, 0.0000137700000000, -0.0000157200000000 ] - [ -0.0001936400000000, 0.0001354800000000, 0.0002166000000000 ] - [ -0.0000121200000000, 0.0000143000000000, 0.0000036300000000 ]- atom: 81 displacement: [ -0.0099999571116489, 0.0000000000000000, -0.0000292876284936 ] forces: - [ -0.0019569100000000, 0.0027963700000000, -0.0056235700000000 ] - [ -0.0004464900000000, 0.0000138100000000, -0.0031779400000000 ] - [ 0.0002189300000000, -0.0008811200000000, -0.0035854900000000 ] - [ 0.0000357200000000, -0.0000177200000000, -0.0036054500000000 ] - [ 0.0002575200000000, -0.0001792800000000, -0.0039176900000000 ] - [ -0.0000427800000000, -0.0000105400000000, -0.0037046100000000 ] - [ 0.0000386400000000, -0.0000339800000000, -0.0035576200000000 ] - [ 0.0000115500000000, -0.0000264100000000, -0.0035424100000000 ] - [ -0.0000566700000000, -0.0001535700000000, 0.0034723500000000 ] - [ 0.0000221600000000, -0.0000708200000000, 0.0035266100000000 ] - [ -0.0001441000000000, 0.0002009200000000, 0.0035620100000000 ] - [ -0.0000412600000000, 0.0001024400000000, 0.0035563500000000 ] - [ -0.0001020500000000, -0.0001317200000000, 0.0037988600000000 ] - [ 0.0000606000000000, -0.0000170900000000, 0.0036554100000000 ] - [ 0.0002987600000000, 0.0003944400000000, 0.0044291600000000 ] - [ -0.0008059900000000, 0.0002285400000000, 0.0032950600000000 ] - [ -0.0035852700000000, 0.0000121500000000, -0.0366199200000000 ] - [ -0.0029725000000000, -0.0000710900000000, -0.0363490600000000 ] - [ -0.0115951200000000, 0.0138539900000000, -0.0436467500000000 ] - [ -0.0033554700000000, -0.0000835800000000, -0.0360032400000000 ] - [ -0.0030219700000000, -0.0000291400000000, -0.0363275000000000 ] - [ -0.0030171000000000, -0.0000181700000000, -0.0363412100000000 ] - [ -0.0030153800000000, 0.0000293700000000, -0.0363667000000000 ] - [ -0.0030242000000000, 0.0000179900000000, -0.0364240000000000 ] - [ 0.0028862500000000, 0.0000993300000000, 0.0362510000000000 ] - [ 0.0029308900000000, -0.0001904200000000, 0.0333540000000000 ] - [ 0.0030624800000000, -0.0000444800000000, 0.0363667200000000 ] - [ 0.0030980200000000, -0.0000673000000000, 0.0364190400000000 ] - [ 0.0029717700000000, 0.0000989900000000, 0.0363258500000000 ] - [ 0.0030200000000000, 0.0000272000000000, 0.0363368000000000 ] - [ 0.0029977500000000, -0.0000653200000000, 0.0363449000000000 ] - [ 0.0030169000000000, -0.0000188500000000, 0.0363574100000000 ] - [ 0.0340499500000000, -0.0000721900000000, 0.0118854100000000 ] - [ 0.0332253300000000, 0.0000980200000000, 0.0122839100000000 ] - [ 0.0273255400000000, -0.0040601400000000, 0.0160600600000000 ] - [ 0.0286152600000000, 0.0029531700000000, 0.0110167400000000 ] - [ 0.0335072000000000, 0.0000341000000000, 0.0122081100000000 ] - [ 0.0335181200000000, 0.0000175300000000, 0.0122177900000000 ] - [ 0.0335611700000000, -0.0002274500000000, 0.0119669800000000 ] - [ 0.0335091200000000, -0.0000436100000000, 0.0122196600000000 ] - [ -0.0308068500000000, 0.0023941700000000, -0.0127648600000000 ] - [ -0.0333694400000000, -0.0000807700000000, -0.0122279200000000 ] - [ -0.0338655900000000, 0.0001897900000000, -0.0121603100000000 ] - [ -0.0335428700000000, 0.0002417600000000, -0.0120798500000000 ] - [ -0.0336449600000000, -0.0003179100000000, -0.0121165300000000 ] - [ -0.0334873400000000, -0.0000183800000000, -0.0122137400000000 ] - [ -0.0333849200000000, -0.0000292200000000, -0.0122998500000000 ] - [ -0.0334463100000000, 0.0000285600000000, -0.0122925100000000 ] - [ -0.0082170200000000, 0.0006428500000000, -0.0035651400000000 ] - [ -0.0073517800000000, 0.0001761000000000, -0.0033237300000000 ] - [ -0.0072559200000000, 0.0024489700000000, -0.0039605800000000 ] - [ -0.0072133200000000, -0.0002899500000000, -0.0038141100000000 ] - [ -0.0075136600000000, 0.0000341700000000, -0.0033299400000000 ] - [ -0.0075028100000000, 0.0000340400000000, -0.0033501800000000 ] - [ -0.0075166700000000, 0.0001173600000000, -0.0029884100000000 ] - [ -0.0075310100000000, 0.0000100100000000, -0.0033868100000000 ] - [ 0.0065062000000000, -0.0001588200000000, 0.0041797900000000 ] - [ 0.0076243000000000, 0.0000678900000000, 0.0035167200000000 ] - [ 0.0076787500000000, 0.0001035300000000, 0.0033167100000000 ] - [ 0.0076094600000000, 0.0004301000000000, 0.0031493400000000 ] - [ 0.0077360000000000, 0.0003466400000000, 0.0037988800000000 ] - [ 0.0075156100000000, -0.0000981900000000, 0.0033337200000000 ] - [ 0.0074850300000000, 0.0001461100000000, 0.0035132700000000 ] - [ 0.0076893100000000, 0.0001920300000000, 0.0035506000000000 ] - [ -0.0588022600000000, -0.0243902000000000, -0.0208286200000000 ] - [ -0.0255330900000000, 0.0002447200000000, -0.0100131300000000 ] - [ -0.0267697500000000, 0.0012252900000000, -0.0105604500000000 ] - [ -0.0253457500000000, -0.0000189000000000, -0.0098793500000000 ] - [ -0.0254085500000000, -0.0000066400000000, -0.0100075500000000 ] - [ -0.0254139000000000, -0.0000268800000000, -0.0100576500000000 ] - [ -0.0254028700000000, 0.0000332800000000, -0.0100360900000000 ] - [ -0.0253715200000000, 0.0000228600000000, -0.0100583100000000 ] - [ 0.0253100200000000, 0.0001756600000000, 0.0101405600000000 ] - [ 0.0253514900000000, 0.0000513000000000, 0.0095453700000000 ] - [ 0.0258220000000000, -0.0002226400000000, 0.0087672000000000 ] - [ 0.0247569100000000, 0.0014385100000000, 0.0081546000000000 ] - [ 0.0254191900000000, 0.0000347800000000, 0.0100381800000000 ] - [ 0.0254819500000000, 0.0000432300000000, 0.0100474700000000 ] - [ 0.0252025000000000, 0.0000347200000000, 0.0100858200000000 ] - [ 0.0253628100000000, -0.0000317600000000, 0.0100599100000000 ] - [ 0.0921321400000000, 0.0157497500000000, 0.0108578900000000 ] - [ 0.0160817400000000, 0.0095901500000000, 0.0147036400000000 ] - [ 0.0163527300000000, 0.0093917900000000, 0.0150898100000000 ] - [ 0.0159352700000000, 0.0092751200000000, 0.0145858900000000 ] - [ 0.0160147600000000, 0.0094456600000000, 0.0148898500000000 ] - [ 0.0161549600000000, 0.0094685800000000, 0.0147194200000000 ] - [ 0.0161237000000000, 0.0094145100000000, 0.0146671800000000 ] - [ 0.0161436900000000, 0.0094268000000000, 0.0146890200000000 ] - [ -0.0160762400000000, 0.0090377200000000, -0.0142978300000000 ] - [ -0.0161513600000000, 0.0093064900000000, -0.0147658700000000 ] - [ -0.0160798700000000, 0.0092925700000000, -0.0147170800000000 ] - [ -0.0161591800000000, 0.0093920600000000, -0.0149775000000000 ] - [ -0.0161484500000000, 0.0094093600000000, -0.0146581400000000 ] - [ -0.0161649600000000, 0.0094490600000000, -0.0147115500000000 ] - [ -0.0161456900000000, 0.0093569700000000, -0.0145894300000000 ] - [ -0.0161641800000000, 0.0095219000000000, -0.0146924900000000 ] - [ -0.0164146800000000, -0.0096868600000000, -0.0148588400000000 ] - [ -0.0164552300000000, -0.0096378000000000, -0.0148325900000000 ] - [ -0.0186642000000000, -0.0096834600000000, -0.0083347400000000 ] - [ -0.0160587800000000, -0.0093680400000000, -0.0140351200000000 ] - [ -0.0162203100000000, -0.0095283000000000, -0.0147383900000000 ] - [ -0.0162689800000000, -0.0095348500000000, -0.0147944700000000 ] - [ -0.0163398900000000, -0.0094507400000000, -0.0144652600000000 ] - [ -0.0161173400000000, -0.0094475800000000, -0.0146377100000000 ] - [ 0.0212486000000000, -0.0088478600000000, 0.0173647000000000 ] - [ 0.0162818900000000, -0.0094879900000000, 0.0146877900000000 ] - [ 0.0178396200000000, -0.0129661300000000, 0.0141438600000000 ] - [ 0.0165844800000000, -0.0094123200000000, 0.0143447600000000 ] - [ 0.0161581800000000, -0.0094122800000000, 0.0147123800000000 ] - [ 0.0161880000000000, -0.0094539100000000, 0.0147346900000000 ] - [ 0.0160848700000000, -0.0094531400000000, 0.0147376700000000 ] - [ 0.0161675900000000, -0.0094388600000000, 0.0147125500000000 ] - [ -0.0005758900000000, 0.0007057100000000, -0.0001365700000000 ] - [ -0.0004943700000000, -0.0003231400000000, -0.0002144600000000 ] - [ 0.0004846200000000, -0.0001295500000000, 0.0000252100000000 ] - [ -0.0004127400000000, -0.0003389400000000, 0.0002446600000000 ] - [ 0.0000012500000000, -0.0000485400000000, 0.0000330200000000 ] - [ -0.0000097200000000, 0.0000121700000000, 0.0000060800000000 ] - [ 0.0000433100000000, 0.0000166700000000, 0.0000439000000000 ] - [ -0.0000088700000000, 0.0000017300000000, 0.0000258200000000 ] - [ 0.0000234100000000, 0.0001780100000000, -0.0000827800000000 ] - [ -0.0000400200000000, 0.0000343800000000, -0.0001154000000000 ] - [ -0.0231131900000000, -0.0014715900000000, 0.0187637300000000 ] - [ 0.0001845200000000, 0.0001113100000000, 0.0000640800000000 ] - [ -0.0000230600000000, 0.0000137800000000, 0.0000150800000000 ] - [ -0.0000383500000000, -0.0000139400000000, 0.0000148700000000 ] - [ 0.0001930900000000, -0.0001348700000000, -0.0002166500000000 ] - [ 0.0000134200000000, -0.0000141300000000, -0.0000042300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0020445700000000, 0.0008999000000000, -0.0055018800000000 ] - [ 0.0007595300000000, -0.0001266400000000, -0.0043341700000000 ] - [ -0.0000235100000000, 0.0005455000000000, -0.0035971500000000 ] - [ 0.0000013200000000, 0.0000632000000000, -0.0035729800000000 ] - [ -0.0001539700000000, -0.0000053100000000, -0.0034369700000000 ] - [ 0.0001414300000000, -0.0000338000000000, -0.0034276800000000 ] - [ 0.0001091600000000, 0.0000874700000000, -0.0035719400000000 ] - [ -0.0000734600000000, -0.0000288600000000, -0.0035186800000000 ] - [ -0.0000084500000000, 0.0001540100000000, 0.0036481200000000 ] - [ -0.0000572200000000, -0.0000352300000000, 0.0036394600000000 ] - [ -0.0000865600000000, -0.0001397100000000, 0.0035721300000000 ] - [ 0.0001259400000000, 0.0000247600000000, 0.0035872800000000 ] - [ -0.0000299300000000, 0.0001069000000000, 0.0035345000000000 ] - [ -0.0000985600000000, -0.0000273000000000, 0.0034730800000000 ] - [ -0.0011079100000000, 0.0008298500000000, 0.0053518900000000 ] - [ 0.0006223800000000, -0.0001199700000000, 0.0038317700000000 ] - [ -0.0034318400000000, -0.0000804200000000, -0.0368655600000000 ] - [ -0.0029939400000000, 0.0000697900000000, -0.0363400200000000 ] - [ -0.0181480300000000, 0.0275162800000000, -0.0496518700000000 ] - [ -0.0029319800000000, 0.0001204600000000, -0.0365348400000000 ] - [ -0.0030059100000000, 0.0000324200000000, -0.0363611100000000 ] - [ -0.0030081500000000, -0.0000026900000000, -0.0363372800000000 ] - [ -0.0030134400000000, -0.0000323200000000, -0.0363206900000000 ] - [ -0.0029761400000000, -0.0000101600000000, -0.0362720400000000 ] - [ 0.0028563400000000, -0.0001142900000000, 0.0363773500000000 ] - [ 0.0033899700000000, -0.0001504800000000, 0.0388993800000000 ] - [ 0.0030687800000000, 0.0000950300000000, 0.0363366700000000 ] - [ 0.0031360700000000, -0.0002758800000000, 0.0365163700000000 ] - [ 0.0030484600000000, -0.0000737700000000, 0.0363629200000000 ] - [ 0.0029757200000000, -0.0000217300000000, 0.0363507600000000 ] - [ 0.0030242000000000, 0.0000663500000000, 0.0363488900000000 ] - [ 0.0030107100000000, 0.0000298300000000, 0.0363428200000000 ] - [ 0.0332336000000000, -0.0000501600000000, 0.0125615500000000 ] - [ 0.0331955100000000, -0.0002681700000000, 0.0122315200000000 ] - [ 0.0399332800000000, 0.0019142100000000, 0.0073650000000000 ] - [ 0.0303153500000000, 0.0019261900000000, 0.0112633700000000 ] - [ 0.0334843400000000, -0.0000458700000000, 0.0122322300000000 ] - [ 0.0334599800000000, -0.0000379100000000, 0.0122261200000000 ] - [ 0.0334580100000000, 0.0000827700000000, 0.0123367800000000 ] - [ 0.0334838900000000, 0.0000013600000000, 0.0122694500000000 ] - [ -0.0361087000000000, -0.0003010000000000, -0.0087037400000000 ] - [ -0.0333688900000000, 0.0000869900000000, -0.0121675600000000 ] - [ -0.0334182400000000, -0.0001249000000000, -0.0123560000000000 ] - [ -0.0333579600000000, 0.0000034700000000, -0.0123946200000000 ] - [ -0.0330823100000000, 0.0001386400000000, -0.0123884300000000 ] - [ -0.0335317000000000, 0.0000334200000000, -0.0121571600000000 ] - [ -0.0335166900000000, -0.0000178500000000, -0.0121957200000000 ] - [ -0.0335311500000000, -0.0000335100000000, -0.0121480300000000 ] - [ -0.0070658400000000, -0.0013051900000000, -0.0030396600000000 ] - [ -0.0076792500000000, -0.0001927800000000, -0.0034931500000000 ] - [ -0.0080269300000000, 0.0016753400000000, -0.0015308200000000 ] - [ -0.0069466900000000, 0.0001340400000000, -0.0036855900000000 ] - [ -0.0075945900000000, 0.0000012900000000, -0.0034844200000000 ] - [ -0.0076142000000000, 0.0000238300000000, -0.0034350400000000 ] - [ -0.0074559900000000, 0.0000127200000000, -0.0034080100000000 ] - [ -0.0075675100000000, 0.0000026000000000, -0.0034469700000000 ] - [ 0.0090194200000000, 0.0003570500000000, 0.0021577700000000 ] - [ 0.0076803800000000, 0.0002787200000000, 0.0035261700000000 ] - [ 0.0074739600000000, -0.0001958200000000, 0.0035213500000000 ] - [ 0.0071765600000000, 0.0005213800000000, 0.0031112500000000 ] - [ 0.0070975300000000, -0.0001253500000000, 0.0032910300000000 ] - [ 0.0073748500000000, 0.0000782100000000, 0.0033004700000000 ] - [ 0.0075003900000000, -0.0000564000000000, 0.0033180000000000 ] - [ 0.0074171100000000, -0.0001704600000000, 0.0032518100000000 ] - [ -0.0070490700000000, 0.0257700300000000, -0.0010569100000000 ] - [ -0.0254792900000000, 0.0001097500000000, -0.0101826400000000 ] - [ -0.0236002300000000, -0.0000403500000000, -0.0093275600000000 ] - [ -0.0255948400000000, 0.0000803700000000, -0.0100114800000000 ] - [ -0.0253200300000000, 0.0000578500000000, -0.0100731500000000 ] - [ -0.0254129900000000, 0.0000373900000000, -0.0100349200000000 ] - [ -0.0254028900000000, -0.0000464500000000, -0.0100709300000000 ] - [ -0.0254044300000000, -0.0000161600000000, -0.0100366700000000 ] - [ 0.0255259200000000, -0.0001611900000000, 0.0100194600000000 ] - [ 0.0252388100000000, 0.0001275500000000, 0.0096290800000000 ] - [ 0.0245163600000000, -0.0004334700000000, 0.0112899700000000 ] - [ 0.0236586400000000, 0.0021684600000000, 0.0082456400000000 ] - [ 0.0254227600000000, -0.0000771400000000, 0.0100327500000000 ] - [ 0.0253420400000000, -0.0000111100000000, 0.0100042900000000 ] - [ 0.0256360900000000, 0.0000260300000000, 0.0099318300000000 ] - [ 0.0254315200000000, -0.0000044800000000, 0.0100196600000000 ] - [ 0.0110335400000000, -0.0836505200000000, 0.0220127100000000 ] - [ 0.0160382800000000, 0.0091151400000000, 0.0147961100000000 ] - [ 0.0162358300000000, 0.0113208700000000, 0.0148043300000000 ] - [ 0.0163612300000000, 0.0095251700000000, 0.0147829600000000 ] - [ 0.0161845500000000, 0.0093578400000000, 0.0145514400000000 ] - [ 0.0161643500000000, 0.0094605500000000, 0.0146944900000000 ] - [ 0.0162189200000000, 0.0095294400000000, 0.0147399300000000 ] - [ 0.0162084700000000, 0.0094820400000000, 0.0147160600000000 ] - [ -0.0163385700000000, 0.0098688100000000, -0.0151945100000000 ] - [ -0.0162443400000000, 0.0091548300000000, -0.0148463800000000 ] - [ -0.0165962700000000, 0.0098679900000000, -0.0146942100000000 ] - [ -0.0163311400000000, 0.0091702600000000, -0.0151645700000000 ] - [ -0.0162790400000000, 0.0095454300000000, -0.0148018400000000 ] - [ -0.0161152900000000, 0.0094292900000000, -0.0146496600000000 ] - [ -0.0162236700000000, 0.0095458600000000, -0.0147927000000000 ] - [ -0.0161855600000000, 0.0094296300000000, -0.0147567700000000 ] - [ -0.0159402800000000, -0.0092550800000000, -0.0145175100000000 ] - [ -0.0159923400000000, -0.0092990600000000, -0.0146606300000000 ] - [ -0.0159553600000000, -0.0117570800000000, -0.0157947000000000 ] - [ -0.0162769700000000, -0.0094473200000000, -0.0145657600000000 ] - [ -0.0161060800000000, -0.0093898200000000, -0.0146626200000000 ] - [ -0.0161019800000000, -0.0094081300000000, -0.0146421800000000 ] - [ -0.0161836800000000, -0.0095041900000000, -0.0149516100000000 ] - [ -0.0161894700000000, -0.0094054000000000, -0.0147003000000000 ] - [ 0.0167376100000000, 0.0055555200000000, 0.0146648400000000 ] - [ 0.0161461600000000, -0.0096449300000000, 0.0148524700000000 ] - [ 0.0126950000000000, -0.0014759000000000, 0.0120178400000000 ] - [ 0.0162226400000000, -0.0093499000000000, 0.0147946500000000 ] - [ 0.0162198800000000, -0.0095023500000000, 0.0146857200000000 ] - [ 0.0161809700000000, -0.0095156400000000, 0.0146967400000000 ] - [ 0.0161767100000000, -0.0094411800000000, 0.0146608000000000 ] - [ 0.0161928500000000, -0.0094503700000000, 0.0146942200000000 ] - [ 0.0008295000000000, -0.0000877500000000, 0.0003493800000000 ] - [ 0.0002405800000000, 0.0004170300000000, 0.0001496600000000 ] - [ 0.0004961800000000, 0.0005721900000000, 0.0003487300000000 ] - [ -0.0003342600000000, -0.0003886300000000, 0.0000980600000000 ] - [ -0.0000445900000000, 0.0000287600000000, 0.0000822400000000 ] - [ 0.0000329000000000, -0.0000093600000000, -0.0000186100000000 ] - [ -0.0000437500000000, -0.0000267900000000, -0.0000098800000000 ] - [ -0.0000071800000000, -0.0000169200000000, -0.0000073300000000 ] - [ 0.0000404900000000, -0.0001582100000000, -0.0000154600000000 ] - [ 0.0002120200000000, -0.0001102300000000, 0.0002839200000000 ] - [ 0.0042858300000000, 0.0086198200000000, 0.0011907800000000 ] - [ 0.0004179800000000, -0.0000758600000000, -0.0001264000000000 ] - [ 0.0000215200000000, -0.0000141800000000, -0.0000151700000000 ] - [ 0.0000353500000000, 0.0000098300000000, -0.0000156200000000 ] - [ -0.0001537000000000, 0.0000621900000000, 0.0001288100000000 ] - [ -0.0000081400000000, 0.0000191900000000, -0.0000284000000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021270200000000, -0.0009247500000000, -0.0016122500000000 ] - [ -0.0006999400000000, 0.0001238600000000, -0.0028176600000000 ] - [ 0.0000771600000000, -0.0005439700000000, -0.0035466600000000 ] - [ 0.0000509400000000, -0.0000606900000000, -0.0035709100000000 ] - [ 0.0002057600000000, 0.0000053700000000, -0.0037064800000000 ] - [ -0.0000879500000000, 0.0000320400000000, -0.0037154000000000 ] - [ -0.0000570800000000, -0.0000871100000000, -0.0035722500000000 ] - [ 0.0001259700000000, 0.0000302200000000, -0.0036255700000000 ] - [ -0.0000444700000000, -0.0001532200000000, 0.0034976200000000 ] - [ 0.0000056500000000, 0.0000358300000000, 0.0035069100000000 ] - [ 0.0000346600000000, 0.0001385900000000, 0.0035727300000000 ] - [ -0.0001795400000000, -0.0000250100000000, 0.0035566800000000 ] - [ -0.0000214300000000, -0.0001044000000000, 0.0036025300000000 ] - [ 0.0000460000000000, 0.0000273900000000, 0.0036688500000000 ] - [ 0.0010433900000000, -0.0008319800000000, 0.0018216700000000 ] - [ -0.0006713300000000, 0.0001213800000000, 0.0033139400000000 ] - [ -0.0025727600000000, 0.0000593800000000, -0.0358155200000000 ] - [ -0.0030290200000000, -0.0000765200000000, -0.0363424200000000 ] - [ 0.0113901400000000, -0.0262993900000000, -0.0237813400000000 ] - [ -0.0030933500000000, -0.0001282100000000, -0.0361469100000000 ] - [ -0.0030190700000000, -0.0000382000000000, -0.0363255900000000 ] - [ -0.0030138800000000, -0.0000047100000000, -0.0363490400000000 ] - [ -0.0030091100000000, 0.0000253300000000, -0.0363642200000000 ] - [ -0.0030482800000000, 0.0000036900000000, -0.0364121800000000 ] - [ 0.0031620400000000, 0.0001257500000000, 0.0363166600000000 ] - [ 0.0026332400000000, 0.0001570500000000, 0.0337792700000000 ] - [ 0.0029529500000000, -0.0000881200000000, 0.0363525500000000 ] - [ 0.0028886100000000, 0.0002802700000000, 0.0361733400000000 ] - [ 0.0029749400000000, 0.0000797400000000, 0.0363229100000000 ] - [ 0.0030482700000000, 0.0000276900000000, 0.0363301700000000 ] - [ 0.0030001300000000, -0.0000570300000000, 0.0363372500000000 ] - [ 0.0030129100000000, -0.0000221900000000, 0.0363412900000000 ] - [ 0.0337507200000000, 0.0000511300000000, 0.0118974400000000 ] - [ 0.0338028800000000, 0.0002693000000000, 0.0122154400000000 ] - [ 0.0271133700000000, -0.0019242700000000, 0.0170419100000000 ] - [ 0.0366342800000000, -0.0019293000000000, 0.0132050800000000 ] - [ 0.0334986600000000, 0.0000438900000000, 0.0122228500000000 ] - [ 0.0335289100000000, 0.0000382500000000, 0.0122266700000000 ] - [ 0.0335252600000000, -0.0000826700000000, 0.0121163800000000 ] - [ 0.0334963000000000, -0.0000044700000000, 0.0121838300000000 ] - [ -0.0308904700000000, 0.0003127500000000, -0.0157364100000000 ] - [ -0.0336194400000000, -0.0000916100000000, -0.0122847800000000 ] - [ -0.0335729300000000, 0.0001240900000000, -0.0121017200000000 ] - [ -0.0336236600000000, -0.0000027600000000, -0.0120635800000000 ] - [ -0.0338996900000000, -0.0001413600000000, -0.0120667600000000 ] - [ -0.0334500000000000, -0.0000311200000000, -0.0122929100000000 ] - [ -0.0334676600000000, 0.0000171800000000, -0.0122546000000000 ] - [ -0.0334550100000000, 0.0000338000000000, -0.0123047100000000 ] - [ -0.0080020800000000, 0.0013041700000000, -0.0037441400000000 ] - [ -0.0074007100000000, 0.0001896300000000, -0.0032929900000000 ] - [ -0.0070065400000000, -0.0015934700000000, -0.0051961600000000 ] - [ -0.0081176200000000, -0.0001296900000000, -0.0031072500000000 ] - [ -0.0074823300000000, -0.0000013900000000, -0.0033044900000000 ] - [ -0.0074654600000000, -0.0000228600000000, -0.0033538900000000 ] - [ -0.0076208700000000, -0.0000129800000000, -0.0033790400000000 ] - [ -0.0075109500000000, -0.0000027100000000, -0.0033410300000000 ] - [ 0.0060590100000000, -0.0003534700000000, 0.0046274500000000 ] - [ 0.0074007900000000, -0.0002684900000000, 0.0032630400000000 ] - [ 0.0076022100000000, 0.0001933900000000, 0.0032647500000000 ] - [ 0.0078985200000000, -0.0005287500000000, 0.0036773600000000 ] - [ 0.0079816100000000, 0.0001282600000000, 0.0035076000000000 ] - [ 0.0077016300000000, -0.0000762500000000, 0.0034870600000000 ] - [ 0.0075762100000000, 0.0000577800000000, 0.0034677000000000 ] - [ 0.0076587200000000, 0.0001690300000000, 0.0035364600000000 ] - [ -0.0447497100000000, -0.0267173100000000, -0.0193760600000000 ] - [ -0.0253338100000000, -0.0001066600000000, -0.0099229100000000 ] - [ -0.0271948900000000, 0.0000576800000000, -0.0107665300000000 ] - [ -0.0252136300000000, -0.0000821700000000, -0.0100840100000000 ] - [ -0.0254903800000000, -0.0000569800000000, -0.0100204700000000 ] - [ -0.0253959300000000, -0.0000374500000000, -0.0100579300000000 ] - [ -0.0254061400000000, 0.0000460300000000, -0.0100243600000000 ] - [ -0.0254053400000000, 0.0000165200000000, -0.0100575400000000 ] - [ 0.0252851200000000, 0.0001587100000000, 0.0100769400000000 ] - [ 0.0255700200000000, -0.0001224400000000, 0.0104814600000000 ] - [ 0.0262864200000000, 0.0004326800000000, 0.0087982800000000 ] - [ 0.0271462500000000, -0.0021708400000000, 0.0117967500000000 ] - [ 0.0253862300000000, 0.0000765400000000, 0.0100621000000000 ] - [ 0.0254678900000000, 0.0000112200000000, 0.0100992300000000 ] - [ 0.0251757200000000, -0.0000263400000000, 0.0101630600000000 ] - [ 0.0253764300000000, 0.0000046900000000, 0.0100743900000000 ] - [ 0.0230934700000000, 0.1023924400000000, 0.0084647300000000 ] - [ 0.0162910700000000, 0.0098130000000000, 0.0146161300000000 ] - [ 0.0160958300000000, 0.0076166800000000, 0.0146043100000000 ] - [ 0.0159767500000000, 0.0094189000000000, 0.0146278100000000 ] - [ 0.0161530700000000, 0.0095763500000000, 0.0148594600000000 ] - [ 0.0161743700000000, 0.0094772000000000, 0.0147138800000000 ] - [ 0.0161172800000000, 0.0094149900000000, 0.0146695800000000 ] - [ 0.0161309600000000, 0.0094560900000000, 0.0146967800000000 ] - [ -0.0159922400000000, 0.0090740100000000, -0.0142200000000000 ] - [ -0.0160960300000000, 0.0097687300000000, -0.0145729600000000 ] - [ -0.0157436800000000, 0.0090693700000000, -0.0147122000000000 ] - [ -0.0160098300000000, 0.0097895400000000, -0.0142505600000000 ] - [ -0.0160592300000000, 0.0093906200000000, -0.0146088500000000 ] - [ -0.0162215000000000, 0.0095068300000000, -0.0147572600000000 ] - [ -0.0161136400000000, 0.0093919700000000, -0.0146160700000000 ] - [ -0.0161514900000000, 0.0095068000000000, -0.0146536300000000 ] - [ -0.0163918800000000, -0.0096791500000000, -0.0148940500000000 ] - [ -0.0163384900000000, -0.0096446100000000, -0.0147454000000000 ] - [ -0.0163806900000000, -0.0071932100000000, -0.0136122700000000 ] - [ -0.0160663900000000, -0.0094995800000000, -0.0148493500000000 ] - [ -0.0162295300000000, -0.0095463000000000, -0.0147460600000000 ] - [ -0.0162351600000000, -0.0095275500000000, -0.0147675500000000 ] - [ -0.0161572000000000, -0.0094328400000000, -0.0144611500000000 ] - [ -0.0161501600000000, -0.0095319900000000, -0.0147086500000000 ] - [ 0.0154937900000000, -0.0247786600000000, 0.0146772000000000 ] - [ 0.0161896700000000, -0.0092986200000000, 0.0145561400000000 ] - [ 0.0196158500000000, -0.0173293500000000, 0.0173719500000000 ] - [ 0.0161118200000000, -0.0095796900000000, 0.0146161500000000 ] - [ 0.0161140000000000, -0.0094412200000000, 0.0147220500000000 ] - [ 0.0161581500000000, -0.0094230600000000, 0.0147131600000000 ] - [ 0.0161614000000000, -0.0094935900000000, 0.0147495700000000 ] - [ 0.0161437000000000, -0.0094868800000000, 0.0147151400000000 ] - [ -0.0008276900000000, 0.0000840400000000, -0.0003503800000000 ] - [ -0.0002553500000000, -0.0004204400000000, -0.0001552300000000 ] - [ -0.0004838300000000, -0.0005541400000000, -0.0003511500000000 ] - [ 0.0003413000000000, 0.0003963500000000, -0.0001050400000000 ] - [ 0.0000385200000000, -0.0000321800000000, -0.0000772400000000 ] - [ -0.0000318700000000, 0.0000104600000000, 0.0000200700000000 ] - [ 0.0000458500000000, 0.0000286500000000, 0.0000113600000000 ] - [ 0.0000055200000000, 0.0000152600000000, 0.0000096900000000 ] - [ -0.0000418000000000, 0.0001583200000000, 0.0000158400000000 ] - [ -0.0002095300000000, 0.0001050900000000, -0.0002855600000000 ] - [ -0.0043347500000000, -0.0086159800000000, -0.0011375200000000 ] - [ -0.0004126500000000, 0.0000763900000000, 0.0001198900000000 ] - [ -0.0000239700000000, 0.0000158800000000, 0.0000174300000000 ] - [ -0.0000356700000000, -0.0000094200000000, 0.0000173400000000 ] - [ 0.0001531000000000, -0.0000630400000000, -0.0001271500000000 ] - [ 0.0000082700000000, -0.0000194800000000, 0.0000307100000000 ]- atom: 81 displacement: [ -0.0022865591917736, 0.0000000000000000, 0.0097350730383760 ] forces: - [ 0.0014442000000000, -0.0015252700000000, -0.0027929700000000 ] - [ 0.0004603600000000, -0.0000961300000000, -0.0040753600000000 ] - [ -0.0001243700000000, 0.0004587200000000, -0.0035754300000000 ] - [ 0.0000267400000000, -0.0000192100000000, -0.0035843100000000 ] - [ 0.0001984600000000, -0.0003435100000000, -0.0038870400000000 ] - [ 0.0000052600000000, 0.0000420300000000, -0.0036287700000000 ] - [ 0.0000083500000000, 0.0000370000000000, -0.0035885600000000 ] - [ 0.0000554500000000, 0.0000207400000000, -0.0036177400000000 ] - [ 0.0000181000000000, 0.0000139700000000, 0.0035833900000000 ] - [ -0.0000627900000000, 0.0000279000000000, 0.0035745200000000 ] - [ -0.0001795400000000, 0.0000439100000000, 0.0035990500000000 ] - [ 0.0001331200000000, -0.0000555800000000, 0.0034726300000000 ] - [ -0.0000141100000000, 0.0000911100000000, 0.0034588700000000 ] - [ -0.0000776200000000, 0.0000096700000000, 0.0035350400000000 ] - [ -0.0012697300000000, 0.0012830200000000, 0.0053334700000000 ] - [ 0.0004086300000000, -0.0001491400000000, 0.0037660800000000 ] - [ -0.0028017700000000, 0.0004334300000000, -0.0360987900000000 ] - [ -0.0030648300000000, 0.0000027500000000, -0.0363459400000000 ] - [ 0.0037004300000000, -0.0110488700000000, -0.0317823500000000 ] - [ -0.0033833800000000, 0.0001768900000000, -0.0361780800000000 ] - [ -0.0030113000000000, 0.0000054500000000, -0.0363637700000000 ] - [ -0.0030244500000000, -0.0000020100000000, -0.0363510200000000 ] - [ -0.0030273200000000, -0.0000073100000000, -0.0363530300000000 ] - [ -0.0030056300000000, -0.0000106800000000, -0.0363292100000000 ] - [ 0.0027993500000000, 0.0001450600000000, 0.0363401400000000 ] - [ 0.0037816300000000, 0.0015536000000000, 0.0355640900000000 ] - [ 0.0030399900000000, 0.0000145800000000, 0.0362852400000000 ] - [ 0.0029586200000000, 0.0001821600000000, 0.0363168300000000 ] - [ 0.0030032300000000, -0.0000151400000000, 0.0363392600000000 ] - [ 0.0030759500000000, -0.0000198400000000, 0.0363209500000000 ] - [ 0.0030155200000000, 0.0000195800000000, 0.0363466600000000 ] - [ 0.0030167200000000, 0.0000075900000000, 0.0363434700000000 ] - [ 0.0333921400000000, 0.0001180100000000, 0.0125462200000000 ] - [ 0.0334471500000000, 0.0000523600000000, 0.0124372200000000 ] - [ 0.0332210400000000, -0.0018935100000000, 0.0084041300000000 ] - [ 0.0337771400000000, -0.0005835200000000, 0.0122827100000000 ] - [ 0.0335438700000000, -0.0000411900000000, 0.0121942300000000 ] - [ 0.0335016800000000, 0.0000151800000000, 0.0122184100000000 ] - [ 0.0335019600000000, -0.0001231600000000, 0.0120910000000000 ] - [ 0.0335428800000000, -0.0000032500000000, 0.0121693800000000 ] - [ -0.0324285700000000, 0.0035733800000000, -0.0073629100000000 ] - [ -0.0334494100000000, -0.0000601000000000, -0.0122336500000000 ] - [ -0.0334988600000000, -0.0001894800000000, -0.0121825800000000 ] - [ -0.0336439800000000, 0.0002088500000000, -0.0121570000000000 ] - [ -0.0335762600000000, -0.0006049000000000, -0.0119360900000000 ] - [ -0.0334909800000000, 0.0000132100000000, -0.0122495000000000 ] - [ -0.0334966300000000, 0.0000215700000000, -0.0122531000000000 ] - [ -0.0335086000000000, -0.0000203300000000, -0.0121916200000000 ] - [ -0.0073039000000000, -0.0003540300000000, -0.0032647700000000 ] - [ -0.0075913900000000, -0.0001756700000000, -0.0035982400000000 ] - [ -0.0102927900000000, -0.0025999000000000, -0.0032886900000000 ] - [ -0.0079377400000000, 0.0001086200000000, -0.0034527600000000 ] - [ -0.0075399800000000, 0.0000005700000000, -0.0033829700000000 ] - [ -0.0075094900000000, -0.0000368800000000, -0.0033690500000000 ] - [ -0.0075346100000000, -0.0000112600000000, -0.0029645200000000 ] - [ -0.0075580900000000, -0.0000038400000000, -0.0033035800000000 ] - [ 0.0078738100000000, 0.0003655100000000, 0.0034381100000000 ] - [ 0.0073363500000000, -0.0001021700000000, 0.0033042400000000 ] - [ 0.0075784000000000, -0.0001519800000000, 0.0033580500000000 ] - [ 0.0078228800000000, -0.0005929600000000, 0.0034576900000000 ] - [ 0.0079134500000000, 0.0008762600000000, 0.0040766400000000 ] - [ 0.0075471900000000, 0.0000385500000000, 0.0034536500000000 ] - [ 0.0075821700000000, -0.0000225100000000, 0.0033970600000000 ] - [ 0.0074328600000000, -0.0001267800000000, 0.0033011800000000 ] - [ -0.0246023000000000, 0.0002917200000000, 0.0000544900000000 ] - [ -0.0257186700000000, 0.0001692700000000, -0.0100016300000000 ] - [ -0.0248953900000000, -0.0005400200000000, -0.0099774200000000 ] - [ -0.0255418100000000, 0.0000660000000000, -0.0101588900000000 ] - [ -0.0253803900000000, 0.0000785000000000, -0.0098215700000000 ] - [ -0.0254196900000000, -0.0000060500000000, -0.0100582600000000 ] - [ -0.0253966800000000, -0.0000267900000000, -0.0100498000000000 ] - [ -0.0254006400000000, -0.0000091100000000, -0.0100737700000000 ] - [ 0.0254752500000000, -0.0000438500000000, 0.0100670700000000 ] - [ 0.0255716000000000, -0.0001672400000000, 0.0102582000000000 ] - [ 0.0246716900000000, -0.0008390700000000, 0.0108596500000000 ] - [ 0.0280876600000000, -0.0023766400000000, 0.0126990400000000 ] - [ 0.0254301600000000, -0.0000358100000000, 0.0100558100000000 ] - [ 0.0253642100000000, -0.0000306300000000, 0.0100819100000000 ] - [ 0.0256116900000000, 0.0001085200000000, 0.0101219400000000 ] - [ 0.0253574700000000, 0.0000031200000000, 0.0100406700000000 ] - [ 0.0374392200000000, 0.0174023700000000, -0.0503269600000000 ] - [ 0.0161485600000000, 0.0096011100000000, 0.0146778500000000 ] - [ 0.0158377100000000, 0.0095558300000000, 0.0144889600000000 ] - [ 0.0162297300000000, 0.0095089600000000, 0.0148059400000000 ] - [ 0.0159508000000000, 0.0093231200000000, 0.0146597900000000 ] - [ 0.0161486700000000, 0.0094694000000000, 0.0147230800000000 ] - [ 0.0161909000000000, 0.0095043200000000, 0.0147299400000000 ] - [ 0.0161762000000000, 0.0094802800000000, 0.0146994000000000 ] - [ -0.0161281200000000, 0.0093675500000000, -0.0150883100000000 ] - [ -0.0158985000000000, 0.0098785400000000, -0.0138165600000000 ] - [ -0.0165452900000000, 0.0099109900000000, -0.0151867400000000 ] - [ -0.0161053500000000, 0.0095978100000000, -0.0138637900000000 ] - [ -0.0162777800000000, 0.0095505100000000, -0.0147094600000000 ] - [ -0.0161742000000000, 0.0095303500000000, -0.0146562700000000 ] - [ -0.0162059300000000, 0.0095510900000000, -0.0146902500000000 ] - [ -0.0161580400000000, 0.0094386400000000, -0.0146539600000000 ] - [ -0.0160749800000000, -0.0093455500000000, -0.0146387100000000 ] - [ -0.0161087200000000, -0.0094756900000000, -0.0146118400000000 ] - [ -0.0229445900000000, -0.0105828400000000, -0.0095564000000000 ] - [ -0.0167886900000000, -0.0093140900000000, -0.0153853800000000 ] - [ -0.0161430700000000, -0.0094555000000000, -0.0146891700000000 ] - [ -0.0161013400000000, -0.0094344100000000, -0.0146409700000000 ] - [ -0.0164445400000000, -0.0097141600000000, -0.0149810700000000 ] - [ -0.0162172200000000, -0.0094744600000000, -0.0146684100000000 ] - [ 0.0147330100000000, -0.0093109500000000, 0.0121884200000000 ] - [ 0.0162094300000000, -0.0096268600000000, 0.0146650700000000 ] - [ 0.0171066900000000, -0.0076797500000000, 0.0145128400000000 ] - [ 0.0166096600000000, -0.0095582500000000, 0.0152035000000000 ] - [ 0.0161545600000000, -0.0094513900000000, 0.0146137800000000 ] - [ 0.0161399000000000, -0.0094685200000000, 0.0146953200000000 ] - [ 0.0161154000000000, -0.0094319800000000, 0.0146395900000000 ] - [ 0.0161595200000000, -0.0094626000000000, 0.0147100600000000 ] - [ 0.0003780600000000, 0.0003116800000000, -0.0000811100000000 ] - [ 0.0001383900000000, 0.0000121500000000, -0.0001457000000000 ] - [ -0.0001438500000000, -0.0002746300000000, 0.0004900300000000 ] - [ -0.0004089900000000, 0.0000148200000000, -0.0000056900000000 ] - [ -0.0001042700000000, -0.0000407900000000, 0.0001664200000000 ] - [ 0.0000146300000000, 0.0000000700000000, -0.0000089700000000 ] - [ -0.0000140000000000, 0.0000154200000000, 0.0000579300000000 ] - [ -0.0000096300000000, 0.0000223300000000, 0.0000008600000000 ] - [ -0.0001104700000000, -0.0000173700000000, 0.0000571100000000 ] - [ 0.0000097400000000, 0.0001211400000000, -0.0000776700000000 ] - [ -0.0227113400000000, 0.0043485100000000, 0.0392370400000000 ] - [ -0.0000970500000000, 0.0000257800000000, -0.0000709900000000 ] - [ -0.0000002800000000, -0.0000177700000000, -0.0000025800000000 ] - [ 0.0000138300000000, 0.0000077700000000, -0.0000009200000000 ] - [ 0.0000428900000000, -0.0000328800000000, -0.0001093000000000 ] - [ -0.0000023400000000, 0.0000068400000000, -0.0000193700000000 ]- atom: 81 displacement: [ 0.0022865591917736, 0.0000000000000000, -0.0097350730383760 ] forces: - [ -0.0013783000000000, 0.0015134600000000, -0.0043564000000000 ] - [ -0.0004001700000000, 0.0000997600000000, -0.0030769300000000 ] - [ 0.0001780900000000, -0.0004579000000000, -0.0035696600000000 ] - [ 0.0000265100000000, 0.0000188900000000, -0.0035617300000000 ] - [ -0.0001425900000000, 0.0003423100000000, -0.0032620400000000 ] - [ 0.0000440500000000, -0.0000418500000000, -0.0035204400000000 ] - [ 0.0000447000000000, -0.0000368700000000, -0.0035591400000000 ] - [ -0.0000034600000000, -0.0000205700000000, -0.0035289600000000 ] - [ -0.0000707000000000, -0.0000176300000000, 0.0035613000000000 ] - [ 0.0000106200000000, -0.0000277100000000, 0.0035712800000000 ] - [ 0.0001255400000000, -0.0000393700000000, 0.0035417800000000 ] - [ -0.0001851200000000, 0.0000558000000000, 0.0036733300000000 ] - [ -0.0000375600000000, -0.0000907500000000, 0.0036871800000000 ] - [ 0.0000242800000000, -0.0000101500000000, 0.0036114200000000 ] - [ 0.0011842300000000, -0.0012355800000000, 0.0018719200000000 ] - [ -0.0004621200000000, 0.0001497900000000, 0.0033802800000000 ] - [ -0.0032180500000000, -0.0004380400000000, -0.0365912900000000 ] - [ -0.0029574600000000, -0.0000091700000000, -0.0363448700000000 ] - [ -0.0097928500000000, 0.0111480400000000, -0.0408622900000000 ] - [ -0.0026403500000000, -0.0001894700000000, -0.0365084800000000 ] - [ -0.0030142900000000, -0.0000117200000000, -0.0363246400000000 ] - [ -0.0030003100000000, -0.0000048600000000, -0.0363412900000000 ] - [ -0.0029997500000000, 0.0000005500000000, -0.0363420700000000 ] - [ -0.0030175000000000, 0.0000039900000000, -0.0363613600000000 ] - [ 0.0032342400000000, -0.0001371600000000, 0.0363428400000000 ] - [ 0.0022257800000000, -0.0015533400000000, 0.0371224500000000 ] - [ 0.0029844600000000, -0.0000088500000000, 0.0364096500000000 ] - [ 0.0030665300000000, -0.0001757300000000, 0.0363747100000000 ] - [ 0.0030185900000000, 0.0000223900000000, 0.0363494200000000 ] - [ 0.0029479300000000, 0.0000272000000000, 0.0363659400000000 ] - [ 0.0030065900000000, -0.0000125400000000, 0.0363446300000000 ] - [ 0.0030061700000000, -0.0000013000000000, 0.0363446400000000 ] - [ 0.0336034200000000, -0.0001165100000000, 0.0119180700000000 ] - [ 0.0335515700000000, -0.0000547900000000, 0.0120130100000000 ] - [ 0.0337875200000000, 0.0019627200000000, 0.0161479100000000 ] - [ 0.0332470100000000, 0.0005677800000000, 0.0121837200000000 ] - [ 0.0334634500000000, 0.0000392000000000, 0.0122550800000000 ] - [ 0.0335027800000000, -0.0000151900000000, 0.0122320300000000 ] - [ 0.0335005400000000, 0.0001195100000000, 0.0123585100000000 ] - [ 0.0334557500000000, 0.0000025800000000, 0.0122812400000000 ] - [ -0.0345733200000000, -0.0036599300000000, -0.0172105200000000 ] - [ -0.0335511200000000, 0.0000606300000000, -0.0122182900000000 ] - [ -0.0335093200000000, 0.0001920800000000, -0.0122684500000000 ] - [ -0.0333549200000000, -0.0002117000000000, -0.0122965300000000 ] - [ -0.0334306400000000, 0.0005889400000000, -0.0125048400000000 ] - [ -0.0335040900000000, -0.0000127200000000, -0.0122036700000000 ] - [ -0.0335048300000000, -0.0000213000000000, -0.0122007600000000 ] - [ -0.0334982100000000, 0.0000208300000000, -0.0122601300000000 ] - [ -0.0077619900000000, 0.0003421100000000, -0.0035190300000000 ] - [ -0.0074886900000000, 0.0001774800000000, -0.0031863200000000 ] - [ -0.0048180100000000, 0.0025820400000000, -0.0034825100000000 ] - [ -0.0071467400000000, -0.0001059100000000, -0.0033344900000000 ] - [ -0.0075372800000000, -0.0000011400000000, -0.0033981100000000 ] - [ -0.0075662700000000, 0.0000380800000000, -0.0034122400000000 ] - [ -0.0075421000000000, 0.0000140800000000, -0.0038142700000000 ] - [ -0.0075182100000000, 0.0000032700000000, -0.0034779100000000 ] - [ 0.0071974100000000, -0.0003639600000000, 0.0033388300000000 ] - [ 0.0077398800000000, 0.0001016800000000, 0.0034747200000000 ] - [ 0.0074994900000000, 0.0001510000000000, 0.0034232800000000 ] - [ 0.0072534700000000, 0.0005937000000000, 0.0033239700000000 ] - [ 0.0071690500000000, -0.0008602000000000, 0.0027234700000000 ] - [ 0.0075335500000000, -0.0000388500000000, 0.0033323200000000 ] - [ 0.0074955800000000, 0.0000239600000000, 0.0033866000000000 ] - [ 0.0076448700000000, 0.0001272600000000, 0.0034828900000000 ] - [ -0.0261208800000000, -0.0002392400000000, -0.0201086500000000 ] - [ -0.0250869100000000, -0.0001718300000000, -0.0101155600000000 ] - [ -0.0259206800000000, 0.0005459600000000, -0.0101463400000000 ] - [ -0.0252705400000000, -0.0000646400000000, -0.0099604100000000 ] - [ -0.0254318300000000, -0.0000791000000000, -0.0102997400000000 ] - [ -0.0253879000000000, 0.0000054900000000, -0.0100602000000000 ] - [ -0.0254119600000000, 0.0000279500000000, -0.0100733400000000 ] - [ -0.0254087400000000, 0.0000096500000000, -0.0100573100000000 ] - [ 0.0253326000000000, 0.0000464300000000, 0.0100539000000000 ] - [ 0.0252325600000000, 0.0001631200000000, 0.0098599700000000 ] - [ 0.0261549400000000, 0.0008393500000000, 0.0092372200000000 ] - [ 0.0226913600000000, 0.0023928100000000, 0.0073986800000000 ] - [ 0.0253802300000000, 0.0000339200000000, 0.0100699700000000 ] - [ 0.0254457700000000, 0.0000306700000000, 0.0100423800000000 ] - [ 0.0251982000000000, -0.0001066600000000, 0.0100026700000000 ] - [ 0.0254502000000000, -0.0000031100000000, 0.0100797900000000 ] - [ -0.0065370600000000, 0.0014578600000000, 0.0815045500000000 ] - [ 0.0161822800000000, 0.0093579900000000, 0.0147259000000000 ] - [ 0.0164934400000000, 0.0093886900000000, 0.0149164700000000 ] - [ 0.0161013400000000, 0.0094457000000000, 0.0145991400000000 ] - [ 0.0163784100000000, 0.0096263100000000, 0.0147447200000000 ] - [ 0.0161824500000000, 0.0094842200000000, 0.0146809700000000 ] - [ 0.0161384200000000, 0.0094513700000000, 0.0146732900000000 ] - [ 0.0161540900000000, 0.0094757000000000, 0.0147024300000000 ] - [ -0.0161897100000000, 0.0095768300000000, -0.0143157600000000 ] - [ -0.0164231900000000, 0.0090608700000000, -0.0155990100000000 ] - [ -0.0157870900000000, 0.0090414300000000, -0.0142200100000000 ] - [ -0.0162275200000000, 0.0093616300000000, -0.0155523900000000 ] - [ -0.0160597100000000, 0.0094022200000000, -0.0146962700000000 ] - [ -0.0161558400000000, 0.0094295200000000, -0.0147436800000000 ] - [ -0.0161216800000000, 0.0094090600000000, -0.0147095300000000 ] - [ -0.0161726300000000, 0.0095164500000000, -0.0147481500000000 ] - [ -0.0162572700000000, -0.0096069100000000, -0.0147686200000000 ] - [ -0.0162214900000000, -0.0094770000000000, -0.0147956300000000 ] - [ -0.0092530500000000, -0.0083573200000000, -0.0199165500000000 ] - [ -0.0155412900000000, -0.0096327900000000, -0.0140214100000000 ] - [ -0.0161853700000000, -0.0095038300000000, -0.0147129000000000 ] - [ -0.0162302000000000, -0.0095215400000000, -0.0147625500000000 ] - [ -0.0158955000000000, -0.0092410100000000, -0.0144263400000000 ] - [ -0.0161138100000000, -0.0094845700000000, -0.0147329900000000 ] - [ 0.0175796300000000, -0.0096039600000000, 0.0171967600000000 ] - [ 0.0161210700000000, -0.0093296200000000, 0.0147383900000000 ] - [ 0.0152339800000000, -0.0113081100000000, 0.0149027700000000 ] - [ 0.0157200200000000, -0.0094005900000000, 0.0141968900000000 ] - [ 0.0161732200000000, -0.0095033100000000, 0.0147867000000000 ] - [ 0.0161891900000000, -0.0094873600000000, 0.0147061700000000 ] - [ 0.0162149900000000, -0.0095183000000000, 0.0147643400000000 ] - [ 0.0161712700000000, -0.0094913600000000, 0.0146917600000000 ] - [ -0.0003780300000000, -0.0003095200000000, 0.0000816400000000 ] - [ -0.0001472000000000, -0.0000141800000000, 0.0001465300000000 ] - [ 0.0001435300000000, 0.0002731100000000, -0.0004912200000000 ] - [ 0.0004171500000000, -0.0000116800000000, 0.0000029100000000 ] - [ 0.0000957500000000, 0.0000341700000000, -0.0001597900000000 ] - [ -0.0000126600000000, 0.0000020200000000, 0.0000078100000000 ] - [ 0.0000196400000000, -0.0000117100000000, -0.0000584600000000 ] - [ 0.0000101700000000, -0.0000221800000000, -0.0000015200000000 ] - [ 0.0001130200000000, 0.0000191700000000, -0.0000584400000000 ] - [ -0.0000074000000000, -0.0001228800000000, 0.0000791000000000 ] - [ 0.0240479100000000, -0.0044069800000000, -0.0410080300000000 ] - [ 0.0000927200000000, -0.0000209900000000, 0.0000713500000000 ] - [ -0.0000019200000000, 0.0000195600000000, 0.0000027600000000 ] - [ -0.0000131800000000, -0.0000087300000000, 0.0000004700000000 ] - [ -0.0000389700000000, 0.0000320700000000, 0.0001056500000000 ] - [ 0.0000043700000000, -0.0000086200000000, 0.0000179500000000 ]- atom: 113 displacement: [ 0.0099999571116489, 0.0000000000000000, 0.0000292876284936 ] forces: - [ -0.0001654200000000, -0.0001689300000000, -0.0037119900000000 ] - [ -0.0001398100000000, -0.0000177700000000, -0.0034270800000000 ] - [ -0.0000143600000000, -0.0001595500000000, -0.0035703800000000 ] - [ 0.0000224500000000, -0.0000285400000000, -0.0036142800000000 ] - [ 0.0001216600000000, 0.0002373900000000, -0.0036851000000000 ] - [ 0.0001959700000000, 0.0000744000000000, -0.0035955700000000 ] - [ -0.0000281700000000, 0.0000452600000000, -0.0035279500000000 ] - [ 0.0000896600000000, -0.0000409300000000, -0.0036062000000000 ] - [ -0.0002234600000000, -0.0001707200000000, 0.0034306400000000 ] - [ -0.0001978100000000, -0.0000196700000000, 0.0037216400000000 ] - [ -0.0000713600000000, -0.0001577900000000, 0.0035758500000000 ] - [ -0.0000340300000000, -0.0000279400000000, 0.0035315900000000 ] - [ 0.0000633600000000, 0.0002375100000000, 0.0034622600000000 ] - [ 0.0001400300000000, 0.0000742400000000, 0.0035506700000000 ] - [ -0.0000859300000000, 0.0000448300000000, 0.0036176100000000 ] - [ 0.0000333200000000, -0.0000411600000000, 0.0035391000000000 ] - [ -0.0027343800000000, 0.0005986500000000, -0.0356703800000000 ] - [ -0.0035476100000000, -0.0004448500000000, -0.0359069000000000 ] - [ -0.0029370800000000, 0.0000090200000000, -0.0363507800000000 ] - [ -0.0031193000000000, -0.0000872400000000, -0.0362758100000000 ] - [ -0.0030288600000000, -0.0000247800000000, -0.0363485500000000 ] - [ -0.0030205200000000, 0.0000152100000000, -0.0363200900000000 ] - [ -0.0030118700000000, -0.0000070300000000, -0.0363592500000000 ] - [ -0.0030153800000000, -0.0000157000000000, -0.0363409700000000 ] - [ 0.0033301100000000, 0.0006155100000000, 0.0370228500000000 ] - [ 0.0024736100000000, -0.0004157100000000, 0.0367780700000000 ] - [ 0.0030916300000000, 0.0000158000000000, 0.0363443800000000 ] - [ 0.0029088500000000, -0.0000789600000000, 0.0364199800000000 ] - [ 0.0029995100000000, -0.0000181500000000, 0.0363455200000000 ] - [ 0.0030081600000000, 0.0000234400000000, 0.0363739600000000 ] - [ 0.0030162600000000, 0.0000002300000000, 0.0363373600000000 ] - [ 0.0030116200000000, -0.0000091100000000, 0.0363530800000000 ] - [ 0.0565095900000000, -0.0185358900000000, 0.0191284300000000 ] - [ 0.0334557200000000, -0.0001597500000000, 0.0124336400000000 ] - [ 0.0340013600000000, -0.0003391100000000, 0.0121841900000000 ] - [ 0.0335198800000000, -0.0000384000000000, 0.0125941100000000 ] - [ 0.0334993100000000, 0.0002420600000000, 0.0121413700000000 ] - [ 0.0335156500000000, -0.0000112400000000, 0.0122294600000000 ] - [ 0.0335078400000000, 0.0000060600000000, 0.0122131700000000 ] - [ 0.0334824100000000, 0.0000148000000000, 0.0122561100000000 ] - [ -0.0107797800000000, -0.0179807500000000, -0.0055837000000000 ] - [ -0.0335663800000000, -0.0001599700000000, -0.0120189300000000 ] - [ -0.0330117900000000, -0.0003470000000000, -0.0122675800000000 ] - [ -0.0334896600000000, -0.0000346200000000, -0.0118605000000000 ] - [ -0.0335067000000000, 0.0002425500000000, -0.0123036600000000 ] - [ -0.0334883400000000, -0.0000125300000000, -0.0122179300000000 ] - [ -0.0334941600000000, 0.0000038000000000, -0.0122349900000000 ] - [ -0.0335254600000000, 0.0000141000000000, -0.0121902800000000 ] - [ -0.0097766400000000, 0.0020430500000000, -0.0038688800000000 ] - [ -0.0073958600000000, 0.0000335600000000, -0.0035576100000000 ] - [ -0.0077883200000000, -0.0001954600000000, -0.0036037300000000 ] - [ -0.0071067000000000, 0.0004203000000000, -0.0031944700000000 ] - [ -0.0074659000000000, -0.0002846600000000, -0.0030517000000000 ] - [ -0.0075411200000000, -0.0000110200000000, -0.0034117400000000 ] - [ -0.0075498000000000, -0.0000106800000000, -0.0034067800000000 ] - [ -0.0075982500000000, 0.0000375000000000, -0.0034610100000000 ] - [ 0.0053103500000000, 0.0020287700000000, 0.0028963100000000 ] - [ 0.0076824000000000, 0.0000339500000000, 0.0032233800000000 ] - [ 0.0072877200000000, -0.0001969700000000, 0.0031748500000000 ] - [ 0.0079664800000000, 0.0004126600000000, 0.0035840800000000 ] - [ 0.0076151300000000, -0.0002864700000000, 0.0037250500000000 ] - [ 0.0075398400000000, -0.0000114200000000, 0.0033689800000000 ] - [ 0.0075316300000000, -0.0000109200000000, 0.0033750100000000 ] - [ 0.0074820100000000, 0.0000383200000000, 0.0033194400000000 ] - [ -0.0209545600000000, -0.0025960900000000, -0.0139304200000000 ] - [ -0.0263886200000000, -0.0001914900000000, -0.0102854000000000 ] - [ -0.0252859200000000, -0.0000182500000000, -0.0099984700000000 ] - [ -0.0252949800000000, 0.0002191200000000, -0.0100358000000000 ] - [ -0.0253115400000000, -0.0000166400000000, -0.0100576700000000 ] - [ -0.0254204100000000, -0.0000057500000000, -0.0100704200000000 ] - [ -0.0253680200000000, 0.0000219800000000, -0.0100700700000000 ] - [ -0.0254329500000000, 0.0000134100000000, -0.0100708300000000 ] - [ 0.0299165000000000, -0.0026365000000000, 0.0061082100000000 ] - [ 0.0244434400000000, -0.0001771200000000, 0.0098614600000000 ] - [ 0.0255223600000000, -0.0000193200000000, 0.0101390700000000 ] - [ 0.0255168800000000, 0.0002196600000000, 0.0100973500000000 ] - [ 0.0254994200000000, -0.0000163600000000, 0.0100732500000000 ] - [ 0.0253881800000000, -0.0000053600000000, 0.0100601400000000 ] - [ 0.0254415000000000, 0.0000223000000000, 0.0100574600000000 ] - [ 0.0253756300000000, 0.0000125700000000, 0.0100626700000000 ] - [ 0.0167355200000000, 0.0103067800000000, 0.0152218500000000 ] - [ 0.0166544900000000, 0.0097359400000000, 0.0149615300000000 ] - [ 0.0156807400000000, 0.0099706300000000, 0.0144446900000000 ] - [ 0.0165796700000000, 0.0091420900000000, 0.0143796100000000 ] - [ 0.0161606700000000, 0.0094373600000000, 0.0145972600000000 ] - [ 0.0161759100000000, 0.0095109400000000, 0.0147159600000000 ] - [ 0.0161222100000000, 0.0094339900000000, 0.0146741200000000 ] - [ 0.0161744700000000, 0.0094722800000000, 0.0146915500000000 ] - [ 0.0075206700000000, 0.0050828900000000, -0.0335218800000000 ] - [ -0.0163494700000000, 0.0090616600000000, -0.0148424200000000 ] - [ -0.0161894000000000, 0.0094375800000000, -0.0148212500000000 ] - [ -0.0161202600000000, 0.0092693200000000, -0.0146833000000000 ] - [ -0.0163592600000000, 0.0096334900000000, -0.0147034400000000 ] - [ -0.0161793800000000, 0.0094868800000000, -0.0147072700000000 ] - [ -0.0161436100000000, 0.0094590100000000, -0.0146934300000000 ] - [ -0.0161292100000000, 0.0094420300000000, -0.0146774700000000 ] - [ -0.0155839500000000, -0.0086416900000000, -0.0141750200000000 ] - [ -0.0156829000000000, -0.0092399500000000, -0.0144441800000000 ] - [ -0.0166487000000000, -0.0089843400000000, -0.0149649300000000 ] - [ -0.0157584500000000, -0.0098071800000000, -0.0150306000000000 ] - [ -0.0161695500000000, -0.0095240200000000, -0.0148048800000000 ] - [ -0.0161586000000000, -0.0094442700000000, -0.0146874600000000 ] - [ -0.0162095100000000, -0.0095237700000000, -0.0147276700000000 ] - [ -0.0161575000000000, -0.0094858800000000, -0.0147077800000000 ] - [ 0.0392524700000000, -0.0137204200000000, -0.0032643200000000 ] - [ 0.0159725600000000, -0.0098962300000000, 0.0145619700000000 ] - [ 0.0161370300000000, -0.0095232800000000, 0.0145801100000000 ] - [ 0.0162022300000000, -0.0096953700000000, 0.0147184600000000 ] - [ 0.0159715100000000, -0.0093264900000000, 0.0146945900000000 ] - [ 0.0161521100000000, -0.0094708500000000, 0.0146914100000000 ] - [ 0.0161869500000000, -0.0095013100000000, 0.0147044100000000 ] - [ 0.0162043500000000, -0.0095128400000000, 0.0147219800000000 ] - [ -0.0941427400000000, 0.0444145300000000, 0.0294344600000000 ] - [ 0.0000361000000000, 0.0000881200000000, -0.0000468100000000 ] - [ -0.0001399500000000, -0.0001692500000000, -0.0000636800000000 ] - [ 0.0000540700000000, 0.0000160300000000, -0.0001130400000000 ] - [ 0.0001751900000000, 0.0000092700000000, -0.0001560700000000 ] - [ -0.0000219700000000, -0.0000119000000000, 0.0000032900000000 ] - [ -0.0000187800000000, 0.0000134400000000, 0.0000105000000000 ] - [ 0.0000297200000000, -0.0000080000000000, -0.0000177600000000 ] - [ -0.0016258700000000, 0.0005753200000000, 0.0001046700000000 ] - [ -0.0001381300000000, 0.0000163000000000, -0.0000001800000000 ] - [ -0.0016130600000000, 0.0005694100000000, 0.0001068200000000 ] - [ -0.0001416900000000, 0.0000172900000000, 0.0000047900000000 ] - [ -0.0000565800000000, 0.0000295300000000, 0.0000957700000000 ] - [ 0.0000066800000000, -0.0000002200000000, -0.0000036700000000 ] - [ -0.0000562900000000, 0.0000288000000000, 0.0000952400000000 ] - [ 0.0000092500000000, -0.0000014500000000, -0.0000044100000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000839800000000, -0.0000539600000000, -0.0036891300000000 ] - [ 0.0001244100000000, 0.0000921700000000, -0.0037290100000000 ] - [ 0.0000947500000000, 0.0000504300000000, -0.0035663300000000 ] - [ 0.0000142400000000, -0.0000296600000000, -0.0035795800000000 ] - [ -0.0000299300000000, -0.0000509700000000, -0.0033700000000000 ] - [ -0.0001122100000000, -0.0000363500000000, -0.0037154500000000 ] - [ 0.0000181200000000, -0.0000349200000000, -0.0036340200000000 ] - [ 0.0000094000000000, -0.0000144500000000, -0.0036017800000000 ] - [ -0.0001340400000000, -0.0000565000000000, 0.0034540600000000 ] - [ 0.0000719200000000, 0.0000929700000000, 0.0034161400000000 ] - [ 0.0000456600000000, 0.0000506000000000, 0.0035792300000000 ] - [ -0.0000364200000000, -0.0000300600000000, 0.0035654600000000 ] - [ -0.0000789100000000, -0.0000509100000000, 0.0037763700000000 ] - [ -0.0001624800000000, -0.0000360400000000, 0.0034309900000000 ] - [ -0.0000306400000000, -0.0000353000000000, 0.0035112200000000 ] - [ -0.0000421600000000, -0.0000139700000000, 0.0035437800000000 ] - [ -0.0039356400000000, -0.0001471900000000, -0.0358598900000000 ] - [ -0.0042176700000000, -0.0003395400000000, -0.0359303900000000 ] - [ -0.0030638100000000, -0.0001508900000000, -0.0362714900000000 ] - [ -0.0030853000000000, -0.0000161900000000, -0.0361759600000000 ] - [ -0.0030121600000000, 0.0000029000000000, -0.0363379200000000 ] - [ -0.0030047000000000, -0.0000092000000000, -0.0363526000000000 ] - [ -0.0030044700000000, -0.0000194900000000, -0.0363489400000000 ] - [ -0.0030131300000000, -0.0000087900000000, -0.0363453600000000 ] - [ 0.0020716300000000, -0.0001457800000000, 0.0368246700000000 ] - [ 0.0017997800000000, -0.0003215200000000, 0.0367510500000000 ] - [ 0.0029550800000000, -0.0001413800000000, 0.0364172800000000 ] - [ 0.0029325900000000, -0.0000100700000000, 0.0365020300000000 ] - [ 0.0030067700000000, 0.0000094100000000, 0.0363457000000000 ] - [ 0.0030130300000000, -0.0000024300000000, 0.0363300500000000 ] - [ 0.0030176600000000, -0.0000121800000000, 0.0363418200000000 ] - [ 0.0030064100000000, -0.0000022900000000, 0.0363397800000000 ] - [ 0.0179114600000000, 0.0319371600000000, -0.0012091300000000 ] - [ 0.0335304200000000, -0.0001355000000000, 0.0124272300000000 ] - [ 0.0339592000000000, -0.0002761600000000, 0.0125425400000000 ] - [ 0.0334114400000000, 0.0000876600000000, 0.0123812400000000 ] - [ 0.0335223400000000, 0.0000819400000000, 0.0121416200000000 ] - [ 0.0335152800000000, -0.0000100500000000, 0.0121966800000000 ] - [ 0.0334922700000000, 0.0000169900000000, 0.0122399200000000 ] - [ 0.0335214000000000, -0.0000010600000000, 0.0121887400000000 ] - [ -0.0499218800000000, 0.0329305300000000, -0.0264633500000000 ] - [ -0.0334659200000000, -0.0001348800000000, -0.0120300900000000 ] - [ -0.0330417100000000, -0.0002863300000000, -0.0119206400000000 ] - [ -0.0335821200000000, 0.0000866100000000, -0.0120728300000000 ] - [ -0.0334735600000000, 0.0000840600000000, -0.0123112300000000 ] - [ -0.0334744800000000, -0.0000091000000000, -0.0122583700000000 ] - [ -0.0335017700000000, 0.0000180500000000, -0.0122139700000000 ] - [ -0.0334697500000000, 0.0000006100000000, -0.0122662800000000 ] - [ -0.0069827000000000, -0.0006872900000000, -0.0044736800000000 ] - [ -0.0073574700000000, -0.0000239400000000, -0.0035161700000000 ] - [ -0.0075182900000000, 0.0001901400000000, -0.0032944800000000 ] - [ -0.0073805200000000, 0.0001695700000000, -0.0033581300000000 ] - [ -0.0074309700000000, -0.0002447400000000, -0.0032514300000000 ] - [ -0.0075366100000000, 0.0000083000000000, -0.0033389100000000 ] - [ -0.0075537300000000, 0.0000058600000000, -0.0034319900000000 ] - [ -0.0075112600000000, -0.0000219000000000, -0.0033400100000000 ] - [ 0.0080899000000000, -0.0006741700000000, 0.0022872900000000 ] - [ 0.0077185100000000, -0.0000247000000000, 0.0032686400000000 ] - [ 0.0075565800000000, 0.0001883900000000, 0.0034894600000000 ] - [ 0.0076983900000000, 0.0001765000000000, 0.0034309100000000 ] - [ 0.0076462400000000, -0.0002457900000000, 0.0035334800000000 ] - [ 0.0075402100000000, 0.0000082500000000, 0.0034491000000000 ] - [ 0.0075224300000000, 0.0000060700000000, 0.0033546200000000 ] - [ 0.0075656000000000, -0.0000210600000000, 0.0034480900000000 ] - [ -0.0285450000000000, 0.0008594100000000, -0.0068969200000000 ] - [ -0.0258041200000000, -0.0002928700000000, -0.0100052600000000 ] - [ -0.0253201400000000, 0.0000837200000000, -0.0101212400000000 ] - [ -0.0253389900000000, 0.0001575900000000, -0.0100437500000000 ] - [ -0.0253896600000000, -0.0000389700000000, -0.0100268500000000 ] - [ -0.0253921400000000, -0.0000028700000000, -0.0100518800000000 ] - [ -0.0253990800000000, 0.0000171400000000, -0.0100628000000000 ] - [ -0.0254046900000000, 0.0000043600000000, -0.0100503700000000 ] - [ 0.0222923700000000, 0.0008576700000000, 0.0131895500000000 ] - [ 0.0250043600000000, -0.0002858500000000, 0.0100935400000000 ] - [ 0.0254852500000000, 0.0000846300000000, 0.0099760000000000 ] - [ 0.0254695500000000, 0.0001594600000000, 0.0100640900000000 ] - [ 0.0254177300000000, -0.0000380700000000, 0.0100845300000000 ] - [ 0.0254156300000000, -0.0000024800000000, 0.0100543200000000 ] - [ 0.0254097100000000, 0.0000170900000000, 0.0100461100000000 ] - [ 0.0254030900000000, 0.0000043600000000, 0.0100580100000000 ] - [ 0.0154547800000000, 0.0093867000000000, 0.0148582400000000 ] - [ 0.0164891900000000, 0.0098937200000000, 0.0147907100000000 ] - [ 0.0162932400000000, 0.0100302200000000, 0.0144561200000000 ] - [ 0.0165075300000000, 0.0090832200000000, 0.0147984600000000 ] - [ 0.0162161000000000, 0.0094967700000000, 0.0146766700000000 ] - [ 0.0161547700000000, 0.0094612500000000, 0.0146996600000000 ] - [ 0.0161510100000000, 0.0094434900000000, 0.0147143200000000 ] - [ 0.0161650000000000, 0.0094563200000000, 0.0147252800000000 ] - [ -0.0176895400000000, 0.0180767200000000, -0.0195401900000000 ] - [ -0.0160572000000000, 0.0093919600000000, -0.0147024700000000 ] - [ -0.0159872400000000, 0.0093131600000000, -0.0146391800000000 ] - [ -0.0161283500000000, 0.0093622200000000, -0.0148185300000000 ] - [ -0.0163011400000000, 0.0095342800000000, -0.0147008900000000 ] - [ -0.0161795700000000, 0.0094941200000000, -0.0147127400000000 ] - [ -0.0161508900000000, 0.0094634400000000, -0.0146777400000000 ] - [ -0.0161795400000000, 0.0094863800000000, -0.0147135800000000 ] - [ -0.0168602600000000, -0.0095560000000000, -0.0145500000000000 ] - [ -0.0158483200000000, -0.0090607500000000, -0.0146161900000000 ] - [ -0.0160358200000000, -0.0089004600000000, -0.0149601000000000 ] - [ -0.0158303600000000, -0.0098557800000000, -0.0146106600000000 ] - [ -0.0161178100000000, -0.0094479200000000, -0.0147279800000000 ] - [ -0.0161783200000000, -0.0094857200000000, -0.0147062200000000 ] - [ -0.0161829400000000, -0.0094998000000000, -0.0146926400000000 ] - [ -0.0161675500000000, -0.0094918100000000, -0.0146794900000000 ] - [ 0.0146442400000000, -0.0008504400000000, 0.0098305300000000 ] - [ 0.0162750300000000, -0.0095509200000000, 0.0147049300000000 ] - [ 0.0163442200000000, -0.0096306800000000, 0.0147610100000000 ] - [ 0.0162031800000000, -0.0095755400000000, 0.0145843400000000 ] - [ 0.0160303300000000, -0.0094090800000000, 0.0147036600000000 ] - [ 0.0161518500000000, -0.0094533900000000, 0.0146911200000000 ] - [ 0.0161812600000000, -0.0094805300000000, 0.0147271100000000 ] - [ 0.0161528300000000, -0.0094605300000000, 0.0146914700000000 ] - [ 0.0443337700000000, -0.0845956400000000, 0.0307619900000000 ] - [ 0.0000804200000000, 0.0003053700000000, -0.0001248900000000 ] - [ -0.0001702400000000, -0.0002368500000000, -0.0000276300000000 ] - [ 0.0000172000000000, 0.0000248200000000, 0.0001075800000000 ] - [ 0.0000083900000000, 0.0000347300000000, -0.0000984200000000 ] - [ -0.0000102400000000, -0.0000103400000000, 0.0000075400000000 ] - [ 0.0000174500000000, 0.0000120200000000, -0.0000117900000000 ] - [ -0.0000055500000000, 0.0000115400000000, 0.0000090700000000 ] - [ -0.0005624300000000, 0.0018269000000000, -0.0002719000000000 ] - [ -0.0000195300000000, -0.0001208000000000, -0.0000092800000000 ] - [ -0.0005762200000000, 0.0018486600000000, -0.0002831000000000 ] - [ -0.0000202300000000, -0.0001211100000000, -0.0000073100000000 ] - [ -0.0000279200000000, 0.0000278000000000, 0.0000154400000000 ] - [ 0.0000024800000000, -0.0000051800000000, -0.0000021700000000 ] - [ -0.0000274700000000, 0.0000265400000000, 0.0000150400000000 ] - [ 0.0000038300000000, -0.0000058800000000, -0.0000029300000000 ]- atom: 113 displacement: [ -0.0022865591917736, 0.0000000000000000, 0.0097350730383760 ] forces: - [ 0.0001841900000000, -0.0000351700000000, -0.0036869100000000 ] - [ -0.0000632800000000, 0.0000591100000000, -0.0036018800000000 ] - [ 0.0000364100000000, 0.0002097200000000, -0.0034711600000000 ] - [ 0.0000510600000000, -0.0000248600000000, -0.0035455000000000 ] - [ 0.0001066500000000, -0.0001790900000000, -0.0034543900000000 ] - [ -0.0002308000000000, -0.0000587700000000, -0.0035259200000000 ] - [ 0.0000327300000000, 0.0000219200000000, -0.0035964300000000 ] - [ 0.0000218600000000, -0.0000052200000000, -0.0035869900000000 ] - [ 0.0001268100000000, -0.0000356000000000, 0.0034574000000000 ] - [ -0.0001215200000000, 0.0000594100000000, 0.0035462800000000 ] - [ -0.0000212600000000, 0.0002069400000000, 0.0036750800000000 ] - [ -0.0000063900000000, -0.0000245900000000, 0.0036008200000000 ] - [ 0.0000480100000000, -0.0001751000000000, 0.0036911100000000 ] - [ -0.0002906300000000, -0.0000599400000000, 0.0036249400000000 ] - [ -0.0000243300000000, 0.0000219700000000, 0.0035525200000000 ] - [ -0.0000351900000000, -0.0000049100000000, 0.0035620900000000 ] - [ -0.0035593600000000, -0.0008718500000000, -0.0368674300000000 ] - [ -0.0019043500000000, 0.0004954300000000, -0.0359049300000000 ] - [ -0.0030455000000000, 0.0000083300000000, -0.0363106400000000 ] - [ -0.0029846900000000, -0.0000099000000000, -0.0363085300000000 ] - [ -0.0029929700000000, 0.0000330700000000, -0.0363362300000000 ] - [ -0.0030265400000000, -0.0000185400000000, -0.0364158300000000 ] - [ -0.0030248400000000, 0.0000234800000000, -0.0363370000000000 ] - [ -0.0030125500000000, 0.0000043800000000, -0.0363475800000000 ] - [ 0.0024916700000000, -0.0008603700000000, 0.0358211700000000 ] - [ 0.0041277200000000, 0.0005148500000000, 0.0367912200000000 ] - [ 0.0029835900000000, 0.0000158400000000, 0.0363821400000000 ] - [ 0.0030416600000000, -0.0000014200000000, 0.0363853200000000 ] - [ 0.0030329500000000, 0.0000401600000000, 0.0363574100000000 ] - [ 0.0029996900000000, -0.0000112800000000, 0.0362771500000000 ] - [ 0.0029999900000000, 0.0000306000000000, 0.0363561300000000 ] - [ 0.0030126100000000, 0.0000111100000000, 0.0363448500000000 ] - [ 0.0317485500000000, -0.0059960900000000, 0.0289252800000000 ] - [ 0.0335372800000000, 0.0001411900000000, 0.0122398400000000 ] - [ 0.0332843100000000, -0.0002757200000000, 0.0120606200000000 ] - [ 0.0334499800000000, 0.0001014200000000, 0.0120649000000000 ] - [ 0.0334486300000000, 0.0000828900000000, 0.0123051600000000 ] - [ 0.0335161200000000, -0.0000085000000000, 0.0122014000000000 ] - [ 0.0335374000000000, 0.0000127700000000, 0.0121950700000000 ] - [ 0.0335162600000000, 0.0000036400000000, 0.0121870500000000 ] - [ -0.0354021100000000, -0.0056783900000000, 0.0042652500000000 ] - [ -0.0334718300000000, 0.0001405000000000, -0.0122104800000000 ] - [ -0.0337270700000000, -0.0002814400000000, -0.0123964100000000 ] - [ -0.0335572100000000, 0.0001011200000000, -0.0123859400000000 ] - [ -0.0335572500000000, 0.0000863200000000, -0.0121424400000000 ] - [ -0.0334902400000000, -0.0000085900000000, -0.0122491600000000 ] - [ -0.0334685100000000, 0.0000122800000000, -0.0122558700000000 ] - [ -0.0334876900000000, 0.0000037800000000, -0.0122640700000000 ] - [ -0.0039595900000000, -0.0056087100000000, 0.0003140200000000 ] - [ -0.0074238800000000, -0.0000170800000000, -0.0032732500000000 ] - [ -0.0074667800000000, 0.0000833300000000, -0.0033718000000000 ] - [ -0.0075054400000000, 0.0000226400000000, -0.0033944800000000 ] - [ -0.0075516900000000, -0.0001622000000000, -0.0035257300000000 ] - [ -0.0075163000000000, 0.0000201900000000, -0.0033617400000000 ] - [ -0.0075513400000000, 0.0000063800000000, -0.0033501000000000 ] - [ -0.0074824900000000, -0.0000610000000000, -0.0033404300000000 ] - [ 0.0110627000000000, -0.0055143000000000, 0.0070053600000000 ] - [ 0.0076579300000000, -0.0000160200000000, 0.0035064400000000 ] - [ 0.0076097500000000, 0.0000820300000000, 0.0034106600000000 ] - [ 0.0075747200000000, 0.0000230600000000, 0.0033838000000000 ] - [ 0.0075305200000000, -0.0001678500000000, 0.0032507200000000 ] - [ 0.0075625300000000, 0.0000204600000000, 0.0034177200000000 ] - [ 0.0075269100000000, 0.0000065700000000, 0.0034304700000000 ] - [ 0.0075968900000000, -0.0000612900000000, 0.0034414600000000 ] - [ -0.0280479800000000, 0.0020102600000000, -0.0112294900000000 ] - [ -0.0263442300000000, -0.0003608700000000, -0.0098774600000000 ] - [ -0.0255770800000000, -0.0001409800000000, -0.0102020200000000 ] - [ -0.0255134600000000, -0.0001125600000000, -0.0100836300000000 ] - [ -0.0255340000000000, -0.0000268100000000, -0.0099590800000000 ] - [ -0.0253715100000000, -0.0000153500000000, -0.0100685500000000 ] - [ -0.0254298100000000, -0.0000210400000000, -0.0100358300000000 ] - [ -0.0253812300000000, -0.0000079000000000, -0.0100727300000000 ] - [ 0.0228015200000000, 0.0019948200000000, 0.0088982300000000 ] - [ 0.0244649100000000, -0.0003600000000000, 0.0102532600000000 ] - [ 0.0252318500000000, -0.0001416300000000, 0.0099317200000000 ] - [ 0.0252977300000000, -0.0001100700000000, 0.0100468600000000 ] - [ 0.0252740700000000, -0.0000270300000000, 0.0101717600000000 ] - [ 0.0254361600000000, -0.0000154500000000, 0.0100653400000000 ] - [ 0.0253791400000000, -0.0000203700000000, 0.0100954800000000 ] - [ 0.0254264500000000, -0.0000082500000000, 0.0100579600000000 ] - [ 0.0161684800000000, 0.0096330800000000, 0.0145302600000000 ] - [ 0.0162607400000000, 0.0095733300000000, 0.0145437300000000 ] - [ 0.0162476100000000, 0.0097060400000000, 0.0152472500000000 ] - [ 0.0158353600000000, 0.0096508400000000, 0.0147196800000000 ] - [ 0.0161343500000000, 0.0095673300000000, 0.0148805900000000 ] - [ 0.0161540500000000, 0.0094586500000000, 0.0146837600000000 ] - [ 0.0161300900000000, 0.0094822200000000, 0.0147538600000000 ] - [ 0.0161361000000000, 0.0094739000000000, 0.0146959900000000 ] - [ -0.0395354300000000, 0.0093364100000000, 0.0243745000000000 ] - [ -0.0161861400000000, 0.0096920600000000, -0.0147565700000000 ] - [ -0.0160783100000000, 0.0095030200000000, -0.0145990200000000 ] - [ -0.0160592800000000, 0.0092525200000000, -0.0147584100000000 ] - [ -0.0159089400000000, 0.0093195800000000, -0.0147586000000000 ] - [ -0.0161583400000000, 0.0095059700000000, -0.0147165700000000 ] - [ -0.0161856200000000, 0.0094985800000000, -0.0147079500000000 ] - [ -0.0161912000000000, 0.0094993500000000, -0.0147121100000000 ] - [ -0.0161630800000000, -0.0093298300000000, -0.0148726200000000 ] - [ -0.0160711700000000, -0.0093912000000000, -0.0148566800000000 ] - [ -0.0160790700000000, -0.0092540000000000, -0.0141579400000000 ] - [ -0.0164925800000000, -0.0093068600000000, -0.0146910400000000 ] - [ -0.0161955600000000, -0.0093896100000000, -0.0145229400000000 ] - [ -0.0161757000000000, -0.0095021000000000, -0.0147178300000000 ] - [ -0.0161996200000000, -0.0094794000000000, -0.0146489800000000 ] - [ -0.0161934800000000, -0.0094859600000000, -0.0147052800000000 ] - [ -0.0087010500000000, -0.0096226500000000, 0.0555230800000000 ] - [ 0.0161472800000000, -0.0092581500000000, 0.0146484300000000 ] - [ 0.0162505400000000, -0.0094561800000000, 0.0148042500000000 ] - [ 0.0162679800000000, -0.0097050500000000, 0.0146454800000000 ] - [ 0.0164174200000000, -0.0096422200000000, 0.0146415900000000 ] - [ 0.0161705500000000, -0.0094539200000000, 0.0146833100000000 ] - [ 0.0161439400000000, -0.0094592600000000, 0.0146928100000000 ] - [ 0.0161379800000000, -0.0094610400000000, 0.0146883400000000 ] - [ 0.0505530500000000, 0.0198073200000000, -0.1190850800000000 ] - [ -0.0000545100000000, -0.0001442400000000, 0.0000267300000000 ] - [ -0.0000349700000000, 0.0000074400000000, 0.0000468000000000 ] - [ -0.0001253700000000, 0.0001011900000000, 0.0001911400000000 ] - [ -0.0001909600000000, -0.0000999300000000, -0.0001652900000000 ] - [ 0.0000097400000000, 0.0000119200000000, 0.0000397800000000 ] - [ 0.0000184700000000, -0.0000125500000000, 0.0000138100000000 ] - [ -0.0000234700000000, 0.0000109700000000, 0.0000044400000000 ] - [ 0.0004831300000000, 0.0001398800000000, 0.0001456900000000 ] - [ 0.0000336300000000, 0.0000042700000000, -0.0000539000000000 ] - [ 0.0004579600000000, 0.0001428200000000, 0.0001399000000000 ] - [ 0.0000317100000000, 0.0000059200000000, -0.0000538100000000 ] - [ 0.0001079800000000, -0.0000211000000000, -0.0000269000000000 ] - [ -0.0000046700000000, 0.0000014700000000, 0.0000120200000000 ] - [ 0.0001078100000000, -0.0000221100000000, -0.0000251800000000 ] - [ -0.0000044200000000, 0.0000014200000000, 0.0000120500000000 ]