# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf745c60-699e-4d51-8fb4-97f7b456123a/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 KNO3 / Pnma (62) / materials id 5158](https://mdr.nims.go.jp/datasets/a88c6ebd-9fbf-4804-bb2a-31b1ebf5cd1b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.370187150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.443884430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.227009819999999 ] # c points: - symbol: N # 1 coordinates: [ 0.410453720000000, 0.750000000000000, 0.254333710000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.589546280000000, 0.250000000000000, 0.745666290000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.910453720000000, 0.750000000000000, 0.245666290000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.089546280000000, 0.250000000000000, 0.754333710000000 ] mass: 14.006700 - symbol: O # 5 coordinates: [ 0.910151220000000, 0.951042690000000, 0.314212900000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.089848780000000, 0.451042690000000, 0.685787100000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.410151220000000, 0.548957310000000, 0.185787100000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.589848780000000, 0.048957310000000, 0.814212900000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.093318710000000, 0.250000000000000, 0.891211840000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.906681290000000, 0.750000000000000, 0.108788160000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.593318710000000, 0.250000000000000, 0.608788160000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.406681290000000, 0.750000000000000, 0.391211840000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.089848780000000, 0.048957310000000, 0.685787100000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.910151220000000, 0.548957310000000, 0.314212900000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.589848780000000, 0.451042690000000, 0.814212900000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.410151220000000, 0.951042690000000, 0.185787100000000 ] mass: 15.999400 - symbol: K # 17 coordinates: [ 0.254295680000000, 0.750000000000000, 0.916655990000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.745704320000000, 0.250000000000000, 0.083344010000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.754295680000000, 0.750000000000000, 0.583344010000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.245704320000000, 0.250000000000000, 0.416655990000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.156981259176977, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.183692363946822, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108377472172236 ] # c*unit_cell: lattice: - [ 6.370187150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.443884430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.227009819999999 ] # c points: - symbol: N # 1 coordinates: [ 0.410453720000000, 0.750000000000000, 0.254333710000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.589546280000000, 0.250000000000000, 0.745666290000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.910453720000000, 0.750000000000000, 0.245666290000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.089546280000000, 0.250000000000000, 0.754333710000000 ] mass: 14.006700 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.910151220000000, 0.951042690000000, 0.314212900000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.089848780000000, 0.451042690000000, 0.685787100000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.410151220000000, 0.548957310000000, 0.185787100000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.589848780000000, 0.048957310000000, 0.814212900000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.093318710000000, 0.250000000000000, 0.891211840000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.906681290000000, 0.750000000000000, 0.108788160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.593318710000000, 0.250000000000000, 0.608788160000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.406681290000000, 0.750000000000000, 0.391211840000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.089848780000000, 0.048957310000000, 0.685787100000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.910151220000000, 0.548957310000000, 0.314212900000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.589848780000000, 0.451042690000000, 0.814212900000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.410151220000000, 0.951042690000000, 0.185787100000000 ] mass: 15.999400 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.254295680000000, 0.750000000000000, 0.916655990000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.745704320000000, 0.250000000000000, 0.083344010000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.754295680000000, 0.750000000000000, 0.583344010000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.245704320000000, 0.250000000000000, 0.416655990000000 ] mass: 39.098300 reduced_to: 20supercell: lattice: - [ 12.740374299999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.887768860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.227009819999999 ] # c points: - symbol: N # 1 coordinates: [ 0.205226860000000, 0.375000000000000, 0.254333710000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.705226860000000, 0.375000000000000, 0.254333710000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.205226860000000, 0.875000000000000, 0.254333710000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.705226860000000, 0.875000000000000, 0.254333710000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.294773140000000, 0.125000000000000, 0.745666290000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.794773140000000, 0.125000000000000, 0.745666290000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.294773140000000, 0.625000000000000, 0.745666290000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.794773140000000, 0.625000000000000, 0.745666290000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.455226860000000, 0.375000000000000, 0.245666290000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.955226860000000, 0.375000000000000, 0.245666290000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.455226860000000, 0.875000000000000, 0.245666290000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.955226860000000, 0.875000000000000, 0.245666290000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.044773140000000, 0.125000000000000, 0.754333710000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.544773140000000, 0.125000000000000, 0.754333710000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.044773140000000, 0.625000000000000, 0.754333710000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.544773140000000, 0.625000000000000, 0.754333710000000 ] mass: 14.006700 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.455075610000000, 0.475521345000000, 0.314212900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.955075610000000, 0.475521345000000, 0.314212900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.455075610000000, 0.975521345000000, 0.314212900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.955075610000000, 0.975521345000000, 0.314212900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.044924390000000, 0.225521345000000, 0.685787100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.544924390000000, 0.225521345000000, 0.685787100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.044924390000000, 0.725521345000000, 0.685787100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.544924390000000, 0.725521345000000, 0.685787100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.205075610000000, 0.274478655000000, 0.185787100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.705075610000000, 0.274478655000000, 0.185787100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.205075610000000, 0.774478655000000, 0.185787100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.705075610000000, 0.774478655000000, 0.185787100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.294924390000000, 0.024478655000000, 0.814212900000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.794924390000000, 0.024478655000000, 0.814212900000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.294924390000000, 0.524478655000000, 0.814212900000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.794924390000000, 0.524478655000000, 0.814212900000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.046659355000000, 0.125000000000000, 0.891211840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.546659355000000, 0.125000000000000, 0.891211840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.046659355000000, 0.625000000000000, 0.891211840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.546659355000000, 0.625000000000000, 0.891211840000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.453340645000000, 0.375000000000000, 0.108788160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.953340645000000, 0.375000000000000, 0.108788160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.453340645000000, 0.875000000000000, 0.108788160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.953340645000000, 0.875000000000000, 0.108788160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.296659355000000, 0.125000000000000, 0.608788160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.796659355000000, 0.125000000000000, 0.608788160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.296659355000000, 0.625000000000000, 0.608788160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.796659355000000, 0.625000000000000, 0.608788160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.203340645000000, 0.375000000000000, 0.391211840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.703340645000000, 0.375000000000000, 0.391211840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.203340645000000, 0.875000000000000, 0.391211840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.703340645000000, 0.875000000000000, 0.391211840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.044924390000000, 0.024478655000000, 0.685787100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.544924390000000, 0.024478655000000, 0.685787100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.044924390000000, 0.524478655000000, 0.685787100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.544924390000000, 0.524478655000000, 0.685787100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.455075610000000, 0.274478655000000, 0.314212900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.955075610000000, 0.274478655000000, 0.314212900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.455075610000000, 0.774478655000000, 0.314212900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.955075610000000, 0.774478655000000, 0.314212900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.294924390000000, 0.225521345000000, 0.814212900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.794924390000000, 0.225521345000000, 0.814212900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.294924390000000, 0.725521345000000, 0.814212900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.794924390000000, 0.725521345000000, 0.814212900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.205075610000000, 0.475521345000000, 0.185787100000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.705075610000000, 0.475521345000000, 0.185787100000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.205075610000000, 0.975521345000000, 0.185787100000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.705075610000000, 0.975521345000000, 0.185787100000000 ] mass: 15.999400 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.127147840000000, 0.375000000000000, 0.916655990000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.627147840000000, 0.375000000000000, 0.916655990000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.127147840000000, 0.875000000000000, 0.916655990000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.627147840000000, 0.875000000000000, 0.916655990000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.372852160000000, 0.125000000000000, 0.083344010000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.872852160000000, 0.125000000000000, 0.083344010000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.372852160000000, 0.625000000000000, 0.083344010000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 72 coordinates: [ 0.872852160000000, 0.625000000000000, 0.083344010000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 73 coordinates: [ 0.377147840000000, 0.375000000000000, 0.583344010000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.877147840000000, 0.375000000000000, 0.583344010000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.377147840000000, 0.875000000000000, 0.583344010000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.877147840000000, 0.875000000000000, 0.583344010000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.122852160000000, 0.125000000000000, 0.416655990000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 78 coordinates: [ 0.622852160000000, 0.125000000000000, 0.416655990000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 79 coordinates: [ 0.122852160000000, 0.625000000000000, 0.416655990000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 80 coordinates: [ 0.622852160000000, 0.625000000000000, 0.416655990000000 ] mass: 39.098300 reduced_to: 77born_effective_charge:- # 1 (N) - [ 0.175104240000000, 0.000000000000000, -0.022753750000000 ] - [ 0.000000000000000, 2.380249940000000, 0.000000000000000 ] - [ -0.025479030000000, 0.000000000000000, 2.406200240000000 ]- # 2 (N) - [ 0.175104240000000, 0.000000000000000, -0.022753750000000 ] - [ 0.000000000000000, 2.380249940000000, 0.000000000000000 ] - [ -0.025479030000000, 0.000000000000000, 2.406200240000000 ]- # 3 (N) - [ 0.175104240000000, 0.000000000000000, 0.022753750000000 ] - [ 0.000000000000000, 2.380249940000000, 0.000000000000000 ] - [ 0.025479030000000, 0.000000000000000, 2.406200240000000 ]- # 4 (N) - [ 0.175104240000000, 0.000000000000000, 0.022753750000000 ] - [ 0.000000000000000, 2.380249940000000, 0.000000000000000 ] - [ 0.025479030000000, 0.000000000000000, 2.406200240000000 ]- # 5 (O) - [ -0.425842270000000, -0.026327840000000, -0.019678300000000 ] - [ -0.037294230000000, -1.474104860000000, -0.445293410000000 ] - [ -0.023028590000000, -0.453019990000000, -0.961887740000000 ]- # 6 (O) - [ -0.425842270000000, 0.026327840000000, -0.019678300000000 ] - [ 0.037294230000000, -1.474104860000000, 0.445293410000000 ] - [ -0.023028590000000, 0.453019990000000, -0.961887740000000 ]- # 7 (O) - [ -0.425842270000000, 0.026327840000000, 0.019678300000000 ] - [ 0.037294230000000, -1.474104860000000, -0.445293410000000 ] - [ 0.023028590000000, -0.453019990000000, -0.961887740000000 ]- # 8 (O) - [ -0.425842270000000, -0.026327840000000, 0.019678300000000 ] - [ -0.037294230000000, -1.474104860000000, 0.445293410000000 ] - [ 0.023028590000000, 0.453019990000000, -0.961887740000000 ]- # 9 (O) - [ -0.423874620000000, 0.000000000000000, 0.016657820000000 ] - [ 0.000000000000000, -0.694659020000000, 0.000000000000000 ] - [ 0.035711400000000, 0.000000000000000, -1.733139020000000 ]- # 10 (O) - [ -0.423874620000000, 0.000000000000000, 0.016657820000000 ] - [ 0.000000000000000, -0.694659020000000, 0.000000000000000 ] - [ 0.035711400000000, 0.000000000000000, -1.733139020000001 ]- # 11 (O) - [ -0.423874620000000, 0.000000000000000, -0.016657820000000 ] - [ 0.000000000000000, -0.694659020000000, 0.000000000000000 ] - [ -0.035711400000000, 0.000000000000000, -1.733139020000001 ]- # 12 (O) - [ -0.423874620000000, 0.000000000000000, -0.016657820000000 ] - [ 0.000000000000000, -0.694659020000000, 0.000000000000000 ] - [ -0.035711400000000, 0.000000000000000, -1.733139020000001 ]- # 13 (O) - [ -0.425842270000000, -0.026327840000000, -0.019678300000000 ] - [ -0.037294230000000, -1.474104860000000, -0.445293410000000 ] - [ -0.023028590000000, -0.453019990000000, -0.961887740000000 ]- # 14 (O) - [ -0.425842270000000, 0.026327840000000, -0.019678300000000 ] - [ 0.037294230000000, -1.474104860000000, 0.445293410000000 ] - [ -0.023028590000000, 0.453019990000000, -0.961887740000000 ]- # 15 (O) - [ -0.425842270000000, 0.026327840000000, 0.019678300000000 ] - [ 0.037294230000000, -1.474104860000000, -0.445293410000000 ] - [ 0.023028590000000, -0.453019990000000, -0.961887740000000 ]- # 16 (O) - [ -0.425842270000000, -0.026327840000000, 0.019678300000000 ] - [ -0.037294230000000, -1.474104860000000, 0.445293410000000 ] - [ 0.023028590000000, 0.453019990000000, -0.961887740000000 ]- # 17 (K) - [ 1.100454930000000, 0.000000000000000, 0.022260380000000 ] - [ 0.000000000000000, 1.262618790000000, 0.000000000000000 ] - [ -0.050679000000000, 0.000000000000000, 1.250714260000000 ]- # 18 (K) - [ 1.100454930000000, 0.000000000000000, 0.022260380000000 ] - [ 0.000000000000000, 1.262618790000000, 0.000000000000000 ] - [ -0.050679000000000, 0.000000000000000, 1.250714260000000 ]- # 19 (K) - [ 1.100454930000000, 0.000000000000000, -0.022260380000000 ] - [ 0.000000000000000, 1.262618790000000, 0.000000000000000 ] - [ 0.050679000000000, 0.000000000000000, 1.250714260000000 ]- # 20 (K) - [ 1.100454930000000, 0.000000000000000, -0.022260380000000 ] - [ 0.000000000000000, 1.262618790000000, 0.000000000000000 ] - [ 0.050679000000000, 0.000000000000000, 1.250714260000000 ]dielectric_constant: - [ 1.794251700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.285714190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.285759240000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2635344400000000, 0.0000000000000000, 0.0052733100000000 ] - [ 0.0001546500000000, 0.0000000000000000, 0.0001770200000000 ] - [ -0.0002191100000000, 0.0000000000000000, 0.0002722600000000 ] - [ -0.0000430000000000, 0.0000000000000000, 0.0001441100000000 ] - [ 0.0000816300000000, 0.0000682400000000, -0.0002440300000000 ] - [ 0.0000086300000000, 0.0000517600000000, -0.0001989500000000 ] - [ 0.0000816300000000, -0.0000682400000000, -0.0002440300000000 ] - [ 0.0000086300000000, -0.0000517600000000, -0.0001989500000000 ] - [ 0.0031578800000000, 0.0000000000000000, -0.0003545100000000 ] - [ 0.0030918400000000, 0.0000000000000000, 0.0001683200000000 ] - [ -0.0000367900000000, 0.0000000000000000, -0.0004774000000000 ] - [ -0.0000362500000000, 0.0000000000000000, -0.0000642400000000 ] - [ 0.0001384600000000, -0.0000839100000000, 0.0000145700000000 ] - [ 0.0000652000000000, -0.0000188900000000, 0.0001991700000000 ] - [ 0.0001384600000000, 0.0000839100000000, 0.0000145700000000 ] - [ 0.0000652000000000, 0.0000188900000000, 0.0001991700000000 ] - [ -0.0006318800000000, 0.0004658300000000, 0.0002003900000000 ] - [ -0.0005248200000000, 0.0005020100000000, 0.0001103900000000 ] - [ -0.0000400800000000, 0.0005477600000000, 0.0002986100000000 ] - [ -0.0000440600000000, 0.0004899600000000, 0.0001533500000000 ] - [ 0.0001235600000000, 0.0005420900000000, -0.0001414900000000 ] - [ 0.0000830700000000, 0.0005124400000000, -0.0002046500000000 ] - [ 0.0000389700000000, 0.0003841700000000, -0.0000787600000000 ] - [ 0.0000596800000000, 0.0004948600000000, -0.0001956900000000 ] - [ 0.0866588700000000, -0.0012361700000000, -0.0009121600000000 ] - [ -0.0002473700000000, -0.0005032100000000, -0.0001888700000000 ] - [ -0.0001224900000000, -0.0005076700000000, -0.0002272200000000 ] - [ -0.0000885300000000, -0.0004985000000000, -0.0001715000000000 ] - [ 0.0000266100000000, -0.0005626500000000, 0.0002075400000000 ] - [ 0.0000701900000000, -0.0005495700000000, 0.0002018800000000 ] - [ 0.0000472200000000, -0.0004876200000000, 0.0001591400000000 ] - [ 0.0000338700000000, -0.0004816200000000, 0.0001867000000000 ] - [ 0.0004958600000000, 0.0000031200000000, 0.0006498800000000 ] - [ 0.0004590900000000, 0.0000341800000000, 0.0005240700000000 ] - [ 0.0004958600000000, -0.0000031200000000, 0.0006498800000000 ] - [ 0.0004590900000000, -0.0000341800000000, 0.0005240700000000 ] - [ -0.0009794400000000, 0.0000000000000000, -0.0004599400000000 ] - [ -0.0008640600000000, 0.0000000000000000, -0.0007090400000000 ] - [ -0.0003981800000000, 0.0000000000000000, -0.0003767400000000 ] - [ -0.0003924900000000, 0.0000000000000000, -0.0006318300000000 ] - [ 0.0004711400000000, -0.0001113900000000, -0.0005138000000000 ] - [ 0.0004146300000000, -0.0000207000000000, -0.0005537600000000 ] - [ 0.0004711400000000, 0.0001113900000000, -0.0005138000000000 ] - [ 0.0004146300000000, 0.0000207000000000, -0.0005537600000000 ] - [ 0.0863318400000000, 0.0000000000000000, -0.0033038900000000 ] - [ -0.0006082300000000, 0.0000000000000000, 0.0005538600000000 ] - [ -0.0003978800000000, 0.0000000000000000, 0.0004822200000000 ] - [ -0.0004575400000000, 0.0000000000000000, 0.0005805600000000 ] - [ 0.0000389700000000, -0.0003841700000000, -0.0000787600000000 ] - [ 0.0000596800000000, -0.0004948600000000, -0.0001956900000000 ] - [ 0.0001235600000000, -0.0005420900000000, -0.0001414900000000 ] - [ 0.0000830700000000, -0.0005124400000000, -0.0002046500000000 ] - [ -0.0006318800000000, -0.0004658300000000, 0.0002003900000000 ] - [ -0.0005248200000000, -0.0005020100000000, 0.0001103900000000 ] - [ -0.0000400800000000, -0.0005477600000000, 0.0002986100000000 ] - [ -0.0000440600000000, -0.0004899600000000, 0.0001533500000000 ] - [ 0.0000472200000000, 0.0004876200000000, 0.0001591400000000 ] - [ 0.0000338700000000, 0.0004816200000000, 0.0001867000000000 ] - [ 0.0000266100000000, 0.0005626500000000, 0.0002075400000000 ] - [ 0.0000701900000000, 0.0005495700000000, 0.0002018800000000 ] - [ 0.0866588700000000, 0.0012361700000000, -0.0009121600000000 ] - [ -0.0002473700000000, 0.0005032100000000, -0.0001888700000000 ] - [ -0.0001224900000000, 0.0005076700000000, -0.0002272200000000 ] - [ -0.0000885300000000, 0.0004985000000000, -0.0001715000000000 ] - [ -0.0000818300000000, 0.0000000000000000, 0.0009074800000000 ] - [ 0.0003414700000000, 0.0000000000000000, -0.0005723700000000 ] - [ 0.0001547900000000, 0.0000000000000000, -0.0004378700000000 ] - [ 0.0001251700000000, 0.0000000000000000, -0.0004066300000000 ] - [ -0.0001520100000000, -0.0007656800000000, -0.0000456900000000 ] - [ -0.0001129400000000, 0.0002276800000000, 0.0005486300000000 ] - [ -0.0001520100000000, 0.0007656800000000, -0.0000456900000000 ] - [ -0.0001129400000000, -0.0002276800000000, 0.0005486300000000 ] - [ 0.0000316900000000, 0.0000000000000000, 0.0014203600000000 ] - [ 0.0001338000000000, 0.0000000000000000, 0.0001342300000000 ] - [ 0.0000982000000000, 0.0000000000000000, 0.0004441100000000 ] - [ 0.0001012600000000, 0.0000000000000000, 0.0003878100000000 ] - [ -0.0002385500000000, 0.0012834100000000, -0.0010228200000000 ] - [ 0.0000893800000000, -0.0001412800000000, -0.0003305100000000 ] - [ -0.0002385500000000, -0.0012834100000000, -0.0010228200000000 ] - [ 0.0000893800000000, 0.0001412800000000, -0.0003305100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2633132000000000, 0.0000000000000000, -0.0048757300000000 ] - [ -0.0002265200000000, 0.0000000000000000, 0.0002014900000000 ] - [ 0.0001479000000000, 0.0000000000000000, 0.0000981100000000 ] - [ -0.0000284500000000, 0.0000000000000000, 0.0002369900000000 ] - [ -0.0000083900000000, -0.0000626700000000, -0.0001365200000000 ] - [ 0.0000642200000000, -0.0000547900000000, -0.0001796400000000 ] - [ -0.0000083900000000, 0.0000626700000000, -0.0001365200000000 ] - [ 0.0000642200000000, 0.0000547900000000, -0.0001796400000000 ] - [ -0.0031642000000000, 0.0000000000000000, -0.0000307600000000 ] - [ -0.0032304100000000, 0.0000000000000000, -0.0005612400000000 ] - [ -0.0000353800000000, 0.0000000000000000, 0.0000979500000000 ] - [ -0.0000350000000000, 0.0000000000000000, -0.0003165700000000 ] - [ -0.0000671500000000, 0.0000859400000000, 0.0003629200000000 ] - [ 0.0000064300000000, 0.0000155100000000, 0.0001782600000000 ] - [ -0.0000671500000000, -0.0000859400000000, 0.0003629200000000 ] - [ 0.0000064300000000, -0.0000155100000000, 0.0001782600000000 ] - [ 0.0004946600000000, 0.0005489000000000, 0.0001832900000000 ] - [ 0.0004061000000000, 0.0005138000000000, 0.0002748400000000 ] - [ -0.0000871500000000, 0.0004692600000000, 0.0000856200000000 ] - [ -0.0000865600000000, 0.0005264700000000, 0.0002308000000000 ] - [ 0.0000020800000000, 0.0004743400000000, -0.0002434200000000 ] - [ 0.0000469100000000, 0.0005057300000000, -0.0001808000000000 ] - [ 0.0000900100000000, 0.0006336100000000, -0.0003054600000000 ] - [ 0.0000706600000000, 0.0005185100000000, -0.0001877400000000 ] - [ -0.0867921300000000, 0.0009706200000000, 0.0009584100000000 ] - [ 0.0001187200000000, -0.0005135700000000, -0.0001960700000000 ] - [ -0.0000053700000000, -0.0005074000000000, -0.0001550400000000 ] - [ -0.0000400900000000, -0.0005174900000000, -0.0002132000000000 ] - [ 0.0001035400000000, -0.0004563200000000, 0.0001779200000000 ] - [ 0.0000585000000000, -0.0004646100000000, 0.0001817100000000 ] - [ 0.0000871600000000, -0.0005265900000000, 0.0002235900000000 ] - [ 0.0000949800000000, -0.0005368500000000, 0.0001984800000000 ] - [ 0.0003752000000000, -0.0000038300000000, 0.0004535100000000 ] - [ 0.0004152900000000, -0.0000330000000000, 0.0005796300000000 ] - [ 0.0003752000000000, 0.0000038300000000, 0.0004535100000000 ] - [ 0.0004152900000000, 0.0000330000000000, 0.0005796300000000 ] - [ 0.0000988100000000, 0.0000000000000000, -0.0006376900000000 ] - [ -0.0000031100000000, 0.0000000000000000, -0.0003849900000000 ] - [ -0.0004743200000000, 0.0000000000000000, -0.0007245400000000 ] - [ -0.0004824500000000, 0.0000000000000000, -0.0004707200000000 ] - [ 0.0004059500000000, 0.0001089000000000, -0.0005898700000000 ] - [ 0.0004584200000000, 0.0000216200000000, -0.0005503000000000 ] - [ 0.0004059500000000, -0.0001089000000000, -0.0005898700000000 ] - [ 0.0004584200000000, -0.0000216200000000, -0.0005503000000000 ] - [ -0.0871186200000000, 0.0000000000000000, 0.0035444700000000 ] - [ -0.0002650200000000, 0.0000000000000000, 0.0005491500000000 ] - [ -0.0004745600000000, 0.0000000000000000, 0.0006287100000000 ] - [ -0.0004160400000000, 0.0000000000000000, 0.0005216200000000 ] - [ 0.0000900100000000, -0.0006336100000000, -0.0003054600000000 ] - [ 0.0000706600000000, -0.0005185100000000, -0.0001877400000000 ] - [ 0.0000020800000000, -0.0004743400000000, -0.0002434200000000 ] - [ 0.0000469100000000, -0.0005057300000000, -0.0001808000000000 ] - [ 0.0004946600000000, -0.0005489000000000, 0.0001832900000000 ] - [ 0.0004061000000000, -0.0005138000000000, 0.0002748400000000 ] - [ -0.0000871500000000, -0.0004692600000000, 0.0000856200000000 ] - [ -0.0000865600000000, -0.0005264700000000, 0.0002308000000000 ] - [ 0.0000871600000000, 0.0005265900000000, 0.0002235900000000 ] - [ 0.0000949800000000, 0.0005368500000000, 0.0001984800000000 ] - [ 0.0001035400000000, 0.0004563200000000, 0.0001779200000000 ] - [ 0.0000585000000000, 0.0004646100000000, 0.0001817100000000 ] - [ -0.0867921300000000, -0.0009706200000000, 0.0009584100000000 ] - [ 0.0001187200000000, 0.0005135700000000, -0.0001960700000000 ] - [ -0.0000053700000000, 0.0005074000000000, -0.0001550400000000 ] - [ -0.0000400900000000, 0.0005174900000000, -0.0002132000000000 ] - [ 0.0003396900000000, 0.0000000000000000, -0.0017364900000000 ] - [ -0.0001022200000000, 0.0000000000000000, -0.0002526800000000 ] - [ 0.0000861600000000, 0.0000000000000000, -0.0003811400000000 ] - [ 0.0001122100000000, 0.0000000000000000, -0.0004145400000000 ] - [ -0.0000939800000000, 0.0007474100000000, 0.0008552300000000 ] - [ -0.0001237200000000, -0.0002342900000000, 0.0002678800000000 ] - [ -0.0000939800000000, -0.0007474100000000, 0.0008552300000000 ] - [ -0.0001237200000000, 0.0002342900000000, 0.0002678800000000 ] - [ 0.0001992100000000, 0.0000000000000000, -0.0005776600000000 ] - [ 0.0001051100000000, 0.0000000000000000, 0.0006939500000000 ] - [ 0.0001352300000000, 0.0000000000000000, 0.0003764800000000 ] - [ 0.0001405200000000, 0.0000000000000000, 0.0004327400000000 ] - [ 0.0000208800000000, -0.0012912200000000, 0.0002055200000000 ] - [ -0.0003260400000000, 0.0001371600000000, -0.0004880100000000 ] - [ 0.0000208800000000, 0.0012912200000000, 0.0002055200000000 ] - [ -0.0003260400000000, -0.0001371600000000, -0.0004880100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000386600000000, -0.7251838600000000, 0.0148133000000000 ] - [ -0.0000365300000000, -0.0010575500000000, 0.0001892700000000 ] - [ -0.0000367400000000, 0.0113790700000000, 0.0002131200000000 ] - [ -0.0000366400000000, 0.0008906600000000, 0.0001881400000000 ] - [ 0.0001014000000000, 0.0018933000000000, 0.0004917700000000 ] - [ 0.0000894800000000, 0.0000152300000000, -0.0002606500000000 ] - [ -0.0000297700000000, 0.0018774100000000, -0.0008741400000000 ] - [ -0.0000169300000000, 0.0000103400000000, -0.0001159600000000 ] - [ -0.0000351900000000, -0.0155043000000000, -0.0001772600000000 ] - [ -0.0000337700000000, -0.0155045100000000, -0.0001773200000000 ] - [ -0.0000359400000000, 0.0041228200000000, -0.0001896300000000 ] - [ -0.0000368400000000, 0.0041229500000000, -0.0001923500000000 ] - [ -0.0000499700000000, -0.0006525700000000, 0.0023272200000000 ] - [ 0.0000197200000000, 0.0000805800000000, 0.0013189700000000 ] - [ 0.0001202200000000, -0.0006791300000000, -0.0019553800000000 ] - [ 0.0000537200000000, 0.0000684700000000, -0.0009481000000000 ] - [ -0.0037231800000000, 0.0070416300000000, 0.0022180100000000 ] - [ 0.0036760500000000, 0.0070404200000000, 0.0022225000000000 ] - [ 0.0005401500000000, -0.0019104600000000, -0.0003420500000000 ] - [ -0.0007904700000000, -0.0019207800000000, -0.0005817100000000 ] - [ -0.0000863600000000, 0.0015541900000000, -0.0004139400000000 ] - [ 0.0001544000000000, 0.0007506300000000, -0.0004540400000000 ] - [ 0.0003460700000000, -0.0001970900000000, 0.0000664500000000 ] - [ 0.0000023000000000, 0.0002069500000000, 0.0000982200000000 ] - [ -0.0006800100000000, 0.2882014100000000, 0.0994828400000000 ] - [ -0.0000760300000000, 0.0000496600000000, -0.0000028100000000 ] - [ 0.0001290600000000, -0.0079052900000000, -0.0022412000000000 ] - [ -0.0000525800000000, -0.0010138700000000, -0.0003656700000000 ] - [ 0.0000943600000000, -0.0016086000000000, 0.0000243600000000 ] - [ -0.0000235100000000, -0.0005644000000000, 0.0001525000000000 ] - [ -0.0003020100000000, -0.0012807300000000, 0.0016106300000000 ] - [ 0.0001597800000000, -0.0004714200000000, 0.0002414700000000 ] - [ -0.0001464500000000, 0.0000568000000000, -0.0011046100000000 ] - [ 0.0009579600000000, -0.0000222900000000, -0.0003447400000000 ] - [ 0.0010206900000000, 0.0000618100000000, 0.0022161700000000 ] - [ -0.0000875900000000, -0.0000196600000000, 0.0014507700000000 ] - [ -0.0004428300000000, 0.0030777300000000, -0.0005498300000000 ] - [ -0.0004307300000000, 0.0028412200000000, -0.0005496500000000 ] - [ -0.0004376300000000, -0.0015259600000000, -0.0005497100000000 ] - [ -0.0004346200000000, -0.0009266600000000, -0.0005479800000000 ] - [ 0.0006468900000000, -0.0002529800000000, -0.0010414300000000 ] - [ 0.0003630900000000, -0.0000032500000000, -0.0004562400000000 ] - [ 0.0002227700000000, -0.0002418500000000, -0.0000575400000000 ] - [ 0.0005090500000000, -0.0000016400000000, -0.0006445600000000 ] - [ -0.0004403900000000, 0.1162581800000000, 0.0001831900000000 ] - [ -0.0004356900000000, 0.0002463800000000, 0.0005494500000000 ] - [ -0.0004369800000000, -0.0028843100000000, 0.0005422400000000 ] - [ -0.0004356100000000, -0.0002150100000000, 0.0005507300000000 ] - [ -0.0002121700000000, -0.0012291000000000, -0.0004579700000000 ] - [ 0.0001262900000000, -0.0008186000000000, -0.0004824200000000 ] - [ 0.0002146400000000, 0.0005509000000000, 0.0000359600000000 ] - [ -0.0000216800000000, -0.0002602100000000, 0.0000758400000000 ] - [ 0.0035838200000000, 0.0060246600000000, -0.0018512900000000 ] - [ -0.0037977100000000, 0.0060232500000000, -0.0018543300000000 ] - [ -0.0006743500000000, -0.0029312500000000, 0.0007260700000000 ] - [ 0.0006670200000000, -0.0029441800000000, 0.0009683300000000 ] - [ 0.0004316800000000, -0.0002695300000000, -0.0012229300000000 ] - [ -0.0000301800000000, 0.0005454600000000, 0.0001413500000000 ] - [ 0.0000336100000000, -0.0005779600000000, 0.0003657000000000 ] - [ 0.0001535800000000, 0.0004582900000000, 0.0002319500000000 ] - [ 0.0005319700000000, 0.3127701900000000, -0.1141431400000000 ] - [ -0.0000528300000000, 0.0010693500000000, -0.0003805500000000 ] - [ -0.0002580800000000, -0.0068648300000000, 0.0018460100000000 ] - [ -0.0000764400000000, 0.0000059400000000, -0.0000177800000000 ] - [ 0.0000980700000000, -0.0088008900000000, -0.0004472900000000 ] - [ 0.0001157600000000, -0.0006211800000000, -0.0004113000000000 ] - [ 0.0001159600000000, 0.0022307000000000, -0.0004168900000000 ] - [ 0.0001170800000000, 0.0006015600000000, -0.0004128800000000 ] - [ -0.0062401700000000, 0.0052251500000000, 0.0032475200000000 ] - [ 0.0012444600000000, 0.0003218300000000, 0.0005195000000000 ] - [ 0.0060482700000000, 0.0052406700000000, -0.0024559100000000 ] - [ -0.0014819500000000, 0.0003158100000000, 0.0003031500000000 ] - [ 0.0000999600000000, -0.0019538800000000, 0.0003944100000000 ] - [ 0.0001206200000000, -0.0008324300000000, 0.0004094800000000 ] - [ 0.0001199800000000, 0.0014730200000000, 0.0004157600000000 ] - [ 0.0001147900000000, 0.0007802300000000, 0.0004138500000000 ] - [ 0.0041973500000000, 0.0070163800000000, -0.0080964600000000 ] - [ -0.0004008800000000, 0.0000538400000000, -0.0003617300000000 ] - [ -0.0044896900000000, 0.0070482800000000, 0.0073660300000000 ] - [ 0.0001663900000000, 0.0000488400000000, -0.0004608700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0054645600000000, 0.0000000000000000, -0.7420347100000000 ] - [ -0.0000487400000000, 0.0000000000000000, -0.0005129100000000 ] - [ 0.0000512100000000, 0.0000000000000000, -0.0047812200000000 ] - [ -0.0000829800000000, 0.0000000000000000, -0.0000381300000000 ] - [ -0.0000188800000000, 0.0006695800000000, 0.0064908000000000 ] - [ 0.0000263900000000, -0.0000722700000000, 0.0002230500000000 ] - [ -0.0000188800000000, -0.0006695800000000, 0.0064908000000000 ] - [ 0.0000263900000000, 0.0000722700000000, 0.0002230500000000 ] - [ -0.0004017000000000, 0.0000000000000000, -0.0138154100000000 ] - [ 0.0001278800000000, 0.0000000000000000, -0.0138152600000000 ] - [ -0.0001627300000000, 0.0000000000000000, -0.0009436200000000 ] - [ 0.0002525000000000, 0.0000000000000000, -0.0009434600000000 ] - [ 0.0002111200000000, -0.0021561800000000, 0.0044671500000000 ] - [ 0.0000269200000000, -0.0011353600000000, 0.0018744300000000 ] - [ 0.0002111200000000, 0.0021561800000000, 0.0044671500000000 ] - [ 0.0000269200000000, 0.0011353600000000, 0.0018744300000000 ] - [ -0.0018179000000000, 0.0020698200000000, 0.0039446400000000 ] - [ 0.0018506200000000, 0.0021203400000000, 0.0038283800000000 ] - [ 0.0001199400000000, 0.0005571700000000, 0.0006202800000000 ] - [ -0.0000119500000000, 0.0006709700000000, 0.0005382600000000 ] - [ 0.0005345600000000, 0.0024098400000000, -0.0026259400000000 ] - [ -0.0004730400000000, 0.0016152200000000, -0.0010238300000000 ] - [ 0.0002326000000000, 0.0003623000000000, -0.0012137300000000 ] - [ 0.0000125300000000, 0.0002304400000000, -0.0004187600000000 ] - [ -0.0006892300000000, 0.1020574400000000, 0.1755346200000000 ] - [ -0.0000579200000000, -0.0003756400000000, 0.0000108800000000 ] - [ -0.0003360300000000, 0.0002938000000000, 0.0013551400000000 ] - [ -0.0000324400000000, -0.0004537500000000, -0.0001132200000000 ] - [ 0.0001933500000000, 0.0007254900000000, -0.0021979500000000 ] - [ 0.0000457600000000, -0.0004142500000000, 0.0000419800000000 ] - [ 0.0004990400000000, 0.0009067400000000, -0.0026883600000000 ] - [ 0.0000388300000000, -0.0005013300000000, 0.0000158000000000 ] - [ -0.0002036200000000, 0.0000844700000000, -0.0026986000000000 ] - [ 0.0007533900000000, 0.0001726400000000, -0.0006361400000000 ] - [ -0.0002036200000000, -0.0000844700000000, -0.0026986000000000 ] - [ 0.0007533900000000, -0.0001726400000000, -0.0006361400000000 ] - [ 0.0035456900000000, 0.0000000000000000, 0.0060404200000000 ] - [ -0.0041793300000000, 0.0000000000000000, 0.0061751800000000 ] - [ -0.0000538200000000, 0.0000000000000000, -0.0000607600000000 ] - [ -0.0006842800000000, 0.0000000000000000, 0.0000341100000000 ] - [ -0.0002703200000000, 0.0008760400000000, -0.0054699800000000 ] - [ 0.0005331100000000, 0.0000630700000000, -0.0008085700000000 ] - [ -0.0002703200000000, -0.0008760400000000, -0.0054699800000000 ] - [ 0.0005331100000000, -0.0000630700000000, -0.0008085700000000 ] - [ -0.0052007500000000, 0.0000000000000000, 0.3839061500000000 ] - [ -0.0004114900000000, 0.0000000000000000, 0.0009780700000000 ] - [ -0.0008137600000000, 0.0000000000000000, 0.0034923300000000 ] - [ -0.0003939900000000, 0.0000000000000000, 0.0006924300000000 ] - [ 0.0002326000000000, -0.0003623000000000, -0.0012137300000000 ] - [ 0.0000125300000000, -0.0002304400000000, -0.0004187600000000 ] - [ 0.0005345600000000, -0.0024098400000000, -0.0026259400000000 ] - [ -0.0004730400000000, -0.0016152200000000, -0.0010238300000000 ] - [ -0.0018179000000000, -0.0020698200000000, 0.0039446400000000 ] - [ 0.0018506200000000, -0.0021203400000000, 0.0038283800000000 ] - [ 0.0001199400000000, -0.0005571700000000, 0.0006202800000000 ] - [ -0.0000119500000000, -0.0006709700000000, 0.0005382600000000 ] - [ 0.0004990400000000, -0.0009067400000000, -0.0026883600000000 ] - [ 0.0000388300000000, 0.0005013300000000, 0.0000158000000000 ] - [ 0.0001933500000000, -0.0007254900000000, -0.0021979500000000 ] - [ 0.0000457600000000, 0.0004142500000000, 0.0000419800000000 ] - [ -0.0006892300000000, -0.1020574400000000, 0.1755346200000000 ] - [ -0.0000579200000000, 0.0003756400000000, 0.0000108800000000 ] - [ -0.0003360300000000, -0.0002938000000000, 0.0013551400000000 ] - [ -0.0000324400000000, 0.0004537500000000, -0.0001132200000000 ] - [ 0.0043612000000000, 0.0000000000000000, 0.0124619500000000 ] - [ -0.0000050700000000, 0.0000000000000000, -0.0000445500000000 ] - [ 0.0002626300000000, 0.0000000000000000, 0.0004555700000000 ] - [ -0.0000081400000000, 0.0000000000000000, -0.0001595900000000 ] - [ -0.0035903300000000, 0.0031145300000000, 0.0020655500000000 ] - [ 0.0005514300000000, 0.0002411000000000, 0.0004853800000000 ] - [ -0.0035903300000000, -0.0031145300000000, 0.0020655500000000 ] - [ 0.0005514300000000, -0.0002411000000000, 0.0004853800000000 ] - [ 0.0077030800000000, 0.0000000000000000, 0.0073214800000000 ] - [ -0.0013433600000000, 0.0000000000000000, 0.0010586300000000 ] - [ 0.0002208100000000, 0.0000000000000000, -0.0000254200000000 ] - [ -0.0000006300000000, 0.0000000000000000, 0.0003521800000000 ] - [ -0.0021546900000000, -0.0084611300000000, -0.0037978400000000 ] - [ -0.0000726500000000, -0.0002194900000000, -0.0007001700000000 ] - [ -0.0021546900000000, 0.0084611300000000, -0.0037978400000000 ] - [ -0.0000726500000000, 0.0002194900000000, -0.0007001700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0047217200000000, 0.0000000000000000, 0.7129711500000000 ] - [ -0.0000241200000000, 0.0000000000000000, 0.0008877500000000 ] - [ -0.0001229100000000, 0.0000000000000000, 0.0051209700000000 ] - [ 0.0000099100000000, 0.0000000000000000, 0.0004135500000000 ] - [ 0.0000887000000000, -0.0006968600000000, -0.0068352200000000 ] - [ 0.0000458500000000, 0.0000718200000000, -0.0006003100000000 ] - [ 0.0000887000000000, 0.0006968600000000, -0.0068352200000000 ] - [ 0.0000458500000000, -0.0000718200000000, -0.0006003100000000 ] - [ 0.0003275800000000, 0.0000000000000000, 0.0134280400000000 ] - [ -0.0001963700000000, 0.0000000000000000, 0.0134284100000000 ] - [ 0.0000891700000000, 0.0000000000000000, 0.0005649200000000 ] - [ -0.0003234100000000, 0.0000000000000000, 0.0005650500000000 ] - [ -0.0001377600000000, 0.0021252800000000, -0.0040738500000000 ] - [ 0.0000475400000000, 0.0011310600000000, -0.0014861700000000 ] - [ -0.0001377600000000, -0.0021252800000000, -0.0040738500000000 ] - [ 0.0000475400000000, -0.0011310600000000, -0.0014861700000000 ] - [ 0.0016811600000000, -0.0010625200000000, -0.0035525200000000 ] - [ -0.0019721100000000, -0.0011136200000000, -0.0034372400000000 ] - [ -0.0002481000000000, 0.0004608900000000, -0.0002338900000000 ] - [ -0.0001166500000000, 0.0003488300000000, -0.0001518000000000 ] - [ -0.0003946800000000, -0.0013636000000000, 0.0022285500000000 ] - [ 0.0005980700000000, -0.0005898700000000, 0.0006349900000000 ] - [ -0.0001026500000000, 0.0006466100000000, 0.0008290200000000 ] - [ 0.0001151300000000, 0.0007893000000000, 0.0000322800000000 ] - [ 0.0005619600000000, -0.1109147500000000, -0.1797824400000000 ] - [ -0.0000707200000000, -0.0006424400000000, -0.0003944200000000 ] - [ 0.0002041500000000, -0.0013098200000000, -0.0017287800000000 ] - [ -0.0000962200000000, -0.0005646600000000, -0.0002705900000000 ] - [ -0.0000644300000000, -0.0017243700000000, 0.0025638500000000 ] - [ 0.0000841100000000, -0.0006050400000000, 0.0003421700000000 ] - [ -0.0003772900000000, -0.0019453000000000, 0.0030715600000000 ] - [ 0.0000914900000000, -0.0005183800000000, 0.0003683900000000 ] - [ 0.0010798400000000, -0.0000745000000000, 0.0037891700000000 ] - [ 0.0001202000000000, -0.0001718700000000, 0.0017294300000000 ] - [ 0.0010798400000000, 0.0000745000000000, 0.0037891700000000 ] - [ 0.0001202000000000, 0.0001718700000000, 0.0017294300000000 ] - [ -0.0044264000000000, 0.0000000000000000, -0.0071302600000000 ] - [ 0.0033162300000000, 0.0000000000000000, -0.0072664600000000 ] - [ -0.0008161000000000, 0.0000000000000000, -0.0010377200000000 ] - [ -0.0001887000000000, 0.0000000000000000, -0.0011334300000000 ] - [ 0.0011363800000000, -0.0008600400000000, 0.0043449700000000 ] - [ 0.0003405400000000, -0.0000629300000000, -0.0002916000000000 ] - [ 0.0011363800000000, 0.0008600400000000, 0.0043449700000000 ] - [ 0.0003405400000000, 0.0000629300000000, -0.0002916000000000 ] - [ 0.0035936200000000, 0.0000000000000000, -0.3456202800000000 ] - [ -0.0004599200000000, 0.0000000000000000, 0.0001238400000000 ] - [ -0.0000607200000000, 0.0000000000000000, -0.0023664500000000 ] - [ -0.0004773400000000, 0.0000000000000000, 0.0004091300000000 ] - [ -0.0001026500000000, -0.0006466100000000, 0.0008290200000000 ] - [ 0.0001151300000000, -0.0007893000000000, 0.0000322800000000 ] - [ -0.0003946800000000, 0.0013636000000000, 0.0022285500000000 ] - [ 0.0005980700000000, 0.0005898700000000, 0.0006349900000000 ] - [ 0.0016811600000000, 0.0010625200000000, -0.0035525200000000 ] - [ -0.0019721100000000, 0.0011136200000000, -0.0034372400000000 ] - [ -0.0002481000000000, -0.0004608900000000, -0.0002338900000000 ] - [ -0.0001166500000000, -0.0003488300000000, -0.0001518000000000 ] - [ -0.0003772900000000, 0.0019453000000000, 0.0030715600000000 ] - [ 0.0000914900000000, 0.0005183800000000, 0.0003683900000000 ] - [ -0.0000644300000000, 0.0017243700000000, 0.0025638500000000 ] - [ 0.0000841100000000, 0.0006050400000000, 0.0003421700000000 ] - [ 0.0005619600000000, 0.1109147500000000, -0.1797824400000000 ] - [ -0.0000707200000000, 0.0006424400000000, -0.0003944200000000 ] - [ 0.0002041500000000, 0.0013098200000000, -0.0017287800000000 ] - [ -0.0000962200000000, 0.0005646600000000, -0.0002705900000000 ] - [ -0.0041843300000000, 0.0000000000000000, -0.0133576300000000 ] - [ 0.0002388300000000, 0.0000000000000000, -0.0007738100000000 ] - [ -0.0000276600000000, 0.0000000000000000, -0.0012668300000000 ] - [ 0.0002418400000000, 0.0000000000000000, -0.0006606400000000 ] - [ 0.0033501000000000, -0.0031121800000000, -0.0012176000000000 ] - [ -0.0007830300000000, -0.0002385700000000, 0.0003434500000000 ] - [ 0.0033501000000000, 0.0031121800000000, -0.0012176000000000 ] - [ -0.0007830300000000, 0.0002385700000000, 0.0003434500000000 ] - [ -0.0073954800000000, 0.0000000000000000, -0.0064502300000000 ] - [ 0.0015688200000000, 0.0000000000000000, -0.0002400300000000 ] - [ 0.0000179300000000, 0.0000000000000000, 0.0008409700000000 ] - [ 0.0002317800000000, 0.0000000000000000, 0.0004682600000000 ] - [ 0.0018763800000000, 0.0083704700000000, 0.0029463700000000 ] - [ -0.0001632200000000, 0.0002206500000000, -0.0001268900000000 ] - [ 0.0018763800000000, -0.0083704700000000, 0.0029463700000000 ] - [ -0.0001632200000000, -0.0002206500000000, -0.0001268900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006022700000000, -0.0036159900000000, -0.0015421600000000 ] - [ -0.0004992200000000, 0.0037745100000000, 0.0021192700000000 ] - [ -0.0000132900000000, 0.0005995800000000, 0.0003743700000000 ] - [ -0.0000153300000000, -0.0007364500000000, 0.0002425700000000 ] - [ 0.0000101000000000, -0.0002818800000000, -0.0000246500000000 ] - [ 0.0000301500000000, 0.0000617700000000, -0.0002407300000000 ] - [ 0.0000959700000000, 0.0001529300000000, 0.0002678600000000 ] - [ 0.0000536900000000, -0.0000883800000000, -0.0007293900000000 ] - [ 0.0866889700000000, 0.0016201700000000, 0.0010172400000000 ] - [ -0.0002190200000000, 0.0000131400000000, -0.0001949400000000 ] - [ -0.0000963000000000, -0.0002136400000000, 0.0000805100000000 ] - [ -0.0000602800000000, -0.0000136200000000, -0.0002207700000000 ] - [ 0.0000414400000000, -0.0000874700000000, 0.0002082500000000 ] - [ -0.0000045500000000, 0.0000282900000000, 0.0000510700000000 ] - [ 0.0000052800000000, 0.0000935300000000, 0.0002156000000000 ] - [ 0.0000139200000000, -0.0003682000000000, -0.0002553500000000 ] - [ -0.0372708000000000, -0.0039256900000000, -0.0037747000000000 ] - [ 0.0002225100000000, 0.0005119800000000, 0.0001969500000000 ] - [ 0.0000290200000000, 0.0005839500000000, 0.0001610900000000 ] - [ 0.0000243700000000, 0.0005264900000000, 0.0002083400000000 ] - [ 0.0001676200000000, 0.0005569700000000, -0.0002085800000000 ] - [ -0.0001150300000000, 0.0004900600000000, -0.0001611700000000 ] - [ 0.0001671900000000, 0.0004404000000000, -0.0001949200000000 ] - [ -0.0001142000000000, 0.0006828100000000, -0.0000318600000000 ] - [ -0.0006574900000000, 0.0012440000000000, 0.0007604200000000 ] - [ -0.0006793400000000, -0.0023675600000000, -0.0012420000000000 ] - [ 0.0000837200000000, -0.0009179000000000, -0.0003233000000000 ] - [ 0.0000847900000000, -0.0000510500000000, -0.0001886700000000 ] - [ 0.0000026700000000, -0.0003290400000000, 0.0000611500000000 ] - [ 0.0000863800000000, -0.0005579100000000, 0.0002240800000000 ] - [ 0.0001007700000000, -0.0005077900000000, 0.0001137000000000 ] - [ 0.0001104200000000, -0.0005980700000000, 0.0003238100000000 ] - [ 0.0005069100000000, 0.0000261100000000, 0.0005270000000000 ] - [ 0.0003900800000000, 0.0000166400000000, 0.0007217700000000 ] - [ 0.0005550600000000, -0.0000275400000000, 0.0005229200000000 ] - [ 0.0002675400000000, 0.0001031800000000, 0.0009917700000000 ] - [ -0.0289550400000000, 0.0007993100000000, 0.0013743000000000 ] - [ -0.0002291900000000, -0.0000058500000000, -0.0005583000000000 ] - [ -0.0005766900000000, -0.0000489100000000, -0.0007135200000000 ] - [ -0.0003429500000000, 0.0000063400000000, -0.0005339100000000 ] - [ 0.0004561800000000, 0.0001382900000000, -0.0006774200000000 ] - [ 0.0004730800000000, -0.0000353300000000, -0.0005309800000000 ] - [ 0.0004212600000000, -0.0001383600000000, -0.0009377800000000 ] - [ 0.0006910100000000, 0.0000413100000000, -0.0001497600000000 ] - [ 0.0007627200000000, 0.0006829900000000, 0.0013661500000000 ] - [ 0.0009061100000000, -0.0007890700000000, -0.0003357200000000 ] - [ -0.0004399100000000, -0.0001302100000000, 0.0004279400000000 ] - [ -0.0003404600000000, 0.0003118600000000, 0.0005318200000000 ] - [ 0.0001235300000000, -0.0004539500000000, -0.0001785200000000 ] - [ 0.0000216700000000, -0.0004646900000000, -0.0001173600000000 ] - [ 0.0002158400000000, -0.0005507600000000, -0.0002283900000000 ] - [ -0.0002018000000000, -0.0002398100000000, 0.0002214100000000 ] - [ -0.0288250600000000, 0.0001190200000000, -0.0001549600000000 ] - [ 0.0001396600000000, -0.0005238400000000, 0.0001977400000000 ] - [ -0.0006441900000000, -0.0002804800000000, 0.0000406800000000 ] - [ 0.0000817300000000, -0.0005157000000000, 0.0002099900000000 ] - [ 0.0000776300000000, 0.0006801200000000, 0.0000626400000000 ] - [ 0.0000965400000000, 0.0004814800000000, 0.0001975600000000 ] - [ 0.0000754500000000, 0.0001478500000000, 0.0000471700000000 ] - [ 0.0000972400000000, 0.0006875700000000, 0.0003554600000000 ] - [ 0.0014050000000000, 0.0018050100000000, -0.0000919500000000 ] - [ 0.0014347500000000, -0.0008384200000000, -0.0003151200000000 ] - [ -0.0001273300000000, 0.0001904300000000, -0.0001043100000000 ] - [ -0.0001311900000000, 0.0009413600000000, -0.0003702100000000 ] - [ -0.0001265100000000, -0.0001010300000000, -0.0005957400000000 ] - [ 0.0004543700000000, 0.0003969100000000, -0.0002274700000000 ] - [ -0.0000512200000000, 0.0000758500000000, -0.0004243300000000 ] - [ 0.0002420200000000, -0.0001394800000000, -0.0003536600000000 ] - [ -0.0001377500000000, -0.0000701700000000, 0.0004202400000000 ] - [ -0.0004243800000000, 0.0000797500000000, 0.0004848400000000 ] - [ 0.0016098500000000, -0.0003293400000000, 0.0010780400000000 ] - [ -0.0005944800000000, -0.0001043100000000, 0.0005017100000000 ] - [ 0.0017039300000000, 0.0002409200000000, -0.0000845000000000 ] - [ -0.0003381100000000, 0.0000707100000000, 0.0002706800000000 ] - [ 0.0004149500000000, 0.0000634100000000, 0.0003705500000000 ] - [ -0.0001372800000000, -0.0000684700000000, 0.0003822800000000 ] - [ -0.0003144500000000, -0.0002208200000000, -0.0003296600000000 ] - [ 0.0002025300000000, 0.0002590700000000, -0.0003455600000000 ] - [ -0.0008377500000000, 0.0003773200000000, -0.0002095800000000 ] - [ 0.0022772100000000, 0.0006138100000000, -0.0000290500000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005247100000000, 0.0036908900000000, 0.0019570500000000 ] - [ 0.0004314700000000, -0.0036981000000000, -0.0017034900000000 ] - [ -0.0000598300000000, -0.0006145100000000, 0.0000062100000000 ] - [ -0.0000579800000000, 0.0007204200000000, 0.0001379300000000 ] - [ 0.0000617600000000, 0.0002762700000000, -0.0003598900000000 ] - [ 0.0000406800000000, -0.0000619000000000, -0.0001381600000000 ] - [ -0.0000247800000000, -0.0001476000000000, -0.0006612600000000 ] - [ 0.0000169800000000, 0.0000879600000000, 0.0003417800000000 ] - [ -0.0867723000000000, 0.0004071400000000, -0.0002341100000000 ] - [ 0.0001455700000000, -0.0000097400000000, -0.0001822800000000 ] - [ 0.0000227600000000, 0.0001733400000000, -0.0004599700000000 ] - [ -0.0000132700000000, 0.0000102700000000, -0.0001570200000000 ] - [ 0.0000282800000000, 0.0000896500000000, 0.0001695100000000 ] - [ 0.0000741200000000, -0.0000322200000000, 0.0003084300000000 ] - [ 0.0000647800000000, -0.0000959300000000, 0.0001628100000000 ] - [ 0.0000557300000000, 0.0003655800000000, 0.0006206000000000 ] - [ 0.0371502700000000, 0.0021176200000000, 0.0025423300000000 ] - [ -0.0003533200000000, 0.0005023800000000, 0.0001855700000000 ] - [ -0.0001600300000000, 0.0004607600000000, 0.0002299800000000 ] - [ -0.0001546000000000, 0.0004923400000000, 0.0001762300000000 ] - [ -0.0000390700000000, 0.0004588200000000, -0.0001759300000000 ] - [ 0.0002406100000000, 0.0005248500000000, -0.0002203800000000 ] - [ -0.0000392800000000, 0.0005780900000000, -0.0001901300000000 ] - [ 0.0002411800000000, 0.0003335500000000, -0.0003471500000000 ] - [ 0.0005496300000000, -0.0022932200000000, -0.0011618900000000 ] - [ 0.0005275500000000, 0.0013168600000000, 0.0008393800000000 ] - [ -0.0002148700000000, -0.0000902600000000, -0.0000583700000000 ] - [ -0.0002140000000000, -0.0009554500000000, -0.0001936400000000 ] - [ 0.0001272600000000, -0.0006827500000000, 0.0003257100000000 ] - [ 0.0000400100000000, -0.0004584900000000, 0.0001609400000000 ] - [ 0.0000284400000000, -0.0005144700000000, 0.0002755400000000 ] - [ 0.0000158100000000, -0.0004213600000000, 0.0000640800000000 ] - [ 0.0003663400000000, -0.0000268800000000, 0.0005755200000000 ] - [ 0.0004763000000000, -0.0000129000000000, 0.0003946100000000 ] - [ 0.0003175500000000, 0.0000280900000000, 0.0005799500000000 ] - [ 0.0006030600000000, -0.0001048400000000, 0.0001211700000000 ] - [ 0.0280998100000000, -0.0005147300000000, -0.0021563500000000 ] - [ -0.0006453500000000, 0.0000051400000000, -0.0005451100000000 ] - [ -0.0002996300000000, 0.0000601400000000, -0.0003896800000000 ] - [ -0.0005317700000000, -0.0000057500000000, -0.0005694800000000 ] - [ 0.0004171200000000, -0.0001376900000000, -0.0004220100000000 ] - [ 0.0003969000000000, 0.0000348300000000, -0.0005734900000000 ] - [ 0.0004489900000000, 0.0001383900000000, -0.0001550900000000 ] - [ 0.0001830900000000, -0.0000406300000000, -0.0009461900000000 ] - [ -0.0016586100000000, -0.0006985700000000, -0.0002849500000000 ] - [ -0.0017553300000000, 0.0007711000000000, 0.0014173700000000 ] - [ -0.0004338500000000, 0.0001335500000000, 0.0006744100000000 ] - [ -0.0005343500000000, -0.0003058800000000, 0.0005704800000000 ] - [ 0.0000050100000000, -0.0005638100000000, -0.0002054500000000 ] - [ 0.0001057700000000, -0.0005439600000000, -0.0002594900000000 ] - [ -0.0000880500000000, -0.0004643100000000, -0.0001541200000000 ] - [ 0.0003288900000000, -0.0007748100000000, -0.0005970700000000 ] - [ 0.0286970300000000, -0.0007165400000000, 0.0006298300000000 ] - [ -0.0002698900000000, -0.0004948100000000, 0.0001875300000000 ] - [ 0.0005113300000000, -0.0007112000000000, 0.0003364100000000 ] - [ -0.0002119800000000, -0.0004989700000000, 0.0001742300000000 ] - [ 0.0000542500000000, 0.0003389900000000, 0.0003269400000000 ] - [ 0.0000289800000000, 0.0005354700000000, 0.0001868900000000 ] - [ 0.0000518400000000, 0.0008701400000000, 0.0003393400000000 ] - [ 0.0000298800000000, 0.0003319000000000, 0.0000309400000000 ] - [ -0.0015647100000000, -0.0008198700000000, -0.0002942400000000 ] - [ -0.0015352200000000, 0.0018236200000000, -0.0000714200000000 ] - [ 0.0000014900000000, 0.0008345600000000, -0.0002839300000000 ] - [ -0.0000026000000000, 0.0000840300000000, -0.0000176300000000 ] - [ 0.0003580400000000, 0.0001044200000000, -0.0002221400000000 ] - [ -0.0001933500000000, -0.0003864100000000, -0.0006020800000000 ] - [ 0.0002847400000000, -0.0000788000000000, -0.0003961100000000 ] - [ -0.0000024000000000, 0.0001336700000000, -0.0004667600000000 ] - [ -0.0001248200000000, 0.0000394800000000, 0.0003850400000000 ] - [ 0.0001856200000000, -0.0000777500000000, 0.0003378500000000 ] - [ -0.0018521700000000, 0.0003490200000000, -0.0002655300000000 ] - [ 0.0003533700000000, 0.0001015800000000, 0.0003205900000000 ] - [ -0.0014705400000000, -0.0002287300000000, 0.0009174400000000 ] - [ 0.0005731500000000, -0.0000684100000000, 0.0005460100000000 ] - [ -0.0001791100000000, -0.0000716300000000, 0.0004493800000000 ] - [ 0.0003738400000000, 0.0000660500000000, 0.0004375700000000 ] - [ 0.0000700900000000, 0.0002241000000000, -0.0004922000000000 ] - [ -0.0004178700000000, -0.0002657300000000, -0.0004674000000000 ] - [ 0.0006022800000000, -0.0003831000000000, -0.0006133700000000 ] - [ -0.0024374100000000, -0.0005423600000000, -0.0007486400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000884300000000, 0.0065086700000000, 0.0017321500000000 ] - [ -0.0000323500000000, 0.0065076500000000, 0.0017818900000000 ] - [ 0.0000031000000000, -0.0024156000000000, 0.0002371000000000 ] - [ -0.0000549300000000, -0.0024267800000000, 0.0003520500000000 ] - [ 0.0001609900000000, -0.0007264100000000, -0.0000484500000000 ] - [ 0.0000482600000000, -0.0003110900000000, 0.0000891800000000 ] - [ 0.0000020600000000, 0.0010657900000000, -0.0020705900000000 ] - [ 0.0000331700000000, 0.0002527800000000, -0.0012915300000000 ] - [ 0.0010908600000000, 0.2888413100000000, 0.0992351400000000 ] - [ -0.0000418200000000, 0.0005593600000000, -0.0000550600000000 ] - [ -0.0000363300000000, -0.0073604000000000, 0.0006101300000000 ] - [ -0.0000458000000000, -0.0005022300000000, -0.0001345100000000 ] - [ -0.0000058700000000, -0.0000580700000000, 0.0000926500000000 ] - [ -0.0000170800000000, -0.0011041800000000, -0.0010364000000000 ] - [ 0.0000639700000000, 0.0000442200000000, 0.0001808200000000 ] - [ 0.0000552800000000, -0.0007542800000000, -0.0012319000000000 ] - [ -0.0031140400000000, -0.4017981100000000, -0.1579777800000000 ] - [ -0.0000596900000000, 0.0001772500000000, 0.0000504300000000 ] - [ -0.0000036600000000, 0.0054616100000000, 0.0015032900000000 ] - [ -0.0000471700000000, 0.0007782600000000, 0.0002728900000000 ] - [ 0.0001342200000000, 0.0005154800000000, -0.0001971600000000 ] - [ -0.0001120400000000, 0.0007718400000000, -0.0002847500000000 ] - [ 0.0000158100000000, 0.0005086900000000, -0.0001412600000000 ] - [ 0.0000816700000000, 0.0007552700000000, 0.0003903200000000 ] - [ 0.0017727000000000, -0.0035177300000000, -0.0015183100000000 ] - [ -0.0018290700000000, -0.0035178300000000, -0.0015348900000000 ] - [ -0.0005166200000000, 0.0008991400000000, 0.0002242300000000 ] - [ 0.0003486600000000, 0.0008982700000000, 0.0000065300000000 ] - [ 0.0002415400000000, 0.0001869000000000, 0.0001700700000000 ] - [ 0.0000148700000000, -0.0002634600000000, 0.0000686800000000 ] - [ 0.0000692200000000, -0.0016819200000000, 0.0007192500000000 ] - [ -0.0000246400000000, -0.0009470300000000, 0.0005625200000000 ] - [ 0.0005095100000000, 0.0000223700000000, 0.0006352400000000 ] - [ 0.0000254800000000, 0.0005050400000000, 0.0014382600000000 ] - [ 0.0004159400000000, -0.0000181500000000, 0.0005262700000000 ] - [ 0.0005292300000000, -0.0000706900000000, 0.0015003100000000 ] - [ -0.0006218700000000, 0.0025456000000000, 0.0503514300000000 ] - [ -0.0004225900000000, -0.0001299900000000, -0.0006343600000000 ] - [ -0.0004837900000000, 0.0018139800000000, -0.0010119600000000 ] - [ -0.0004225200000000, 0.0001207100000000, -0.0005831000000000 ] - [ 0.0006152200000000, 0.0001532600000000, -0.0006674600000000 ] - [ 0.0001993300000000, 0.0000559500000000, -0.0008088500000000 ] - [ -0.0000061100000000, -0.0001642500000000, 0.0009257200000000 ] - [ 0.0008325100000000, -0.0000390800000000, 0.0002959600000000 ] - [ -0.0007792600000000, -0.0012229900000000, -0.0003670300000000 ] - [ -0.0000379100000000, -0.0013671400000000, -0.0004001000000000 ] - [ -0.0004727500000000, 0.0005393200000000, 0.0005064900000000 ] - [ -0.0003455900000000, 0.0009040600000000, 0.0004464000000000 ] - [ 0.0001203500000000, -0.0004498200000000, -0.0001839900000000 ] - [ 0.0001043900000000, 0.0005209200000000, 0.0003149900000000 ] - [ 0.0000221600000000, -0.0005544400000000, -0.0001441000000000 ] - [ 0.0003302500000000, -0.0002333100000000, 0.0011046300000000 ] - [ -0.0004839200000000, 0.1052373000000000, 0.0099295600000000 ] - [ -0.0000501700000000, -0.0007774500000000, 0.0002577500000000 ] - [ -0.0002804300000000, 0.0051607100000000, -0.0015126600000000 ] - [ -0.0000560000000000, -0.0002107700000000, 0.0000760200000000 ] - [ 0.0004273900000000, 0.0007732600000000, 0.0005958400000000 ] - [ -0.0001141800000000, 0.0006280700000000, 0.0002202100000000 ] - [ -0.0001063100000000, 0.0007572700000000, 0.0003729200000000 ] - [ 0.0000912400000000, 0.0006208200000000, 0.0004210300000000 ] - [ -0.0013880300000000, -0.0024388300000000, 0.0002667100000000 ] - [ 0.0012394900000000, -0.0024390400000000, 0.0001674100000000 ] - [ 0.0003630600000000, 0.0019253200000000, -0.0006805000000000 ] - [ -0.0003853600000000, 0.0019255400000000, -0.0006046200000000 ] - [ -0.0002441100000000, 0.0004879600000000, -0.0004696200000000 ] - [ 0.0020249300000000, 0.0012351400000000, -0.0016363100000000 ] - [ 0.0000842600000000, -0.0004637700000000, -0.0003625100000000 ] - [ 0.0001504900000000, -0.0008749900000000, -0.0002717900000000 ] - [ -0.0023441700000000, -0.0035557600000000, -0.0019502000000000 ] - [ 0.0000138500000000, -0.0000572100000000, 0.0005363800000000 ] - [ 0.0001286900000000, 0.0010764000000000, 0.0017529300000000 ] - [ -0.0002859200000000, 0.0000235100000000, 0.0004635600000000 ] - [ 0.0005933000000000, 0.0047872300000000, -0.0014798600000000 ] - [ 0.0000931400000000, 0.0003609800000000, 0.0003136500000000 ] - [ 0.0001574800000000, -0.0013530000000000, 0.0002015500000000 ] - [ 0.0000705800000000, -0.0003547200000000, 0.0003371500000000 ] - [ -0.0007383400000000, -0.0001121100000000, -0.0004450400000000 ] - [ 0.0028403400000000, -0.0018585400000000, 0.0007302100000000 ] - [ 0.0007362700000000, -0.0001649500000000, -0.0005077600000000 ] - [ -0.0007564100000000, -0.0006170800000000, -0.0007235200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000055700000000, -0.0065586200000000, -0.0013992800000000 ] - [ -0.0000194600000000, -0.0065566100000000, -0.0014513200000000 ] - [ -0.0000758000000000, 0.0024261200000000, 0.0001377500000000 ] - [ -0.0000181500000000, 0.0024379400000000, 0.0000274200000000 ] - [ -0.0000891800000000, 0.0007118100000000, -0.0003338500000000 ] - [ 0.0000251800000000, 0.0003097400000000, -0.0004707500000000 ] - [ 0.0000697000000000, -0.0010521000000000, 0.0017040500000000 ] - [ 0.0000403100000000, -0.0002477900000000, 0.0009148100000000 ] - [ -0.0011136300000000, -0.3121200700000000, -0.1140906600000000 ] - [ -0.0000310000000000, -0.0005606700000000, -0.0003224000000000 ] - [ -0.0000367300000000, 0.0074082900000000, -0.0009901500000000 ] - [ -0.0000269300000000, 0.0005059200000000, -0.0002427300000000 ] - [ 0.0000787500000000, 0.0000561300000000, 0.0002844200000000 ] - [ 0.0000893100000000, 0.0010953500000000, 0.0014151300000000 ] - [ 0.0000087800000000, -0.0000388800000000, 0.0001967400000000 ] - [ 0.0000164700000000, 0.0007817100000000, 0.0016187800000000 ] - [ 0.0029332600000000, 0.4290220500000000, 0.1737051200000000 ] - [ -0.0000695700000000, 0.0008458400000000, 0.0003340400000000 ] - [ -0.0001272100000000, -0.0044711200000000, -0.0011285500000000 ] - [ -0.0000820000000000, 0.0002416200000000, 0.0001099800000000 ] - [ -0.0000041000000000, 0.0005077000000000, -0.0001879500000000 ] - [ 0.0002392400000000, 0.0002590900000000, -0.0001002200000000 ] - [ 0.0001140600000000, 0.0005108100000000, -0.0002433000000000 ] - [ 0.0000479900000000, 0.0002561800000000, -0.0007741100000000 ] - [ -0.0019121700000000, 0.0025267200000000, 0.0011482200000000 ] - [ 0.0017085200000000, 0.0025264200000000, 0.0011648900000000 ] - [ 0.0003870700000000, -0.0019213400000000, -0.0006084300000000 ] - [ -0.0004779000000000, -0.0019225700000000, -0.0003930400000000 ] - [ -0.0001138900000000, -0.0011990600000000, 0.0002113400000000 ] - [ 0.0001147900000000, -0.0007534800000000, 0.0003162100000000 ] - [ 0.0000614500000000, 0.0006566700000000, -0.0003377300000000 ] - [ 0.0001536300000000, -0.0000731200000000, -0.0001769500000000 ] - [ 0.0003627900000000, -0.0000198100000000, 0.0004649600000000 ] - [ 0.0008474400000000, -0.0005006600000000, -0.0003407300000000 ] - [ 0.0004563500000000, 0.0000188000000000, 0.0005745400000000 ] - [ 0.0003439600000000, 0.0000667800000000, -0.0004109600000000 ] - [ -0.0002559500000000, -0.0021569700000000, -0.0517886900000000 ] - [ -0.0004495300000000, 0.0001323900000000, -0.0004666700000000 ] - [ -0.0003884600000000, -0.0018216100000000, -0.0000928800000000 ] - [ -0.0004500300000000, -0.0001200200000000, -0.0005172100000000 ] - [ 0.0002560800000000, -0.0001452300000000, -0.0004265900000000 ] - [ 0.0006746300000000, -0.0000530100000000, -0.0002871100000000 ] - [ 0.0008795100000000, 0.0001599200000000, -0.0020338500000000 ] - [ 0.0000394600000000, 0.0000395200000000, -0.0013970800000000 ] - [ -0.0000709500000000, 0.0012356700000000, 0.0014923900000000 ] - [ -0.0008586100000000, 0.0013809000000000, 0.0015254400000000 ] - [ -0.0004003900000000, -0.0005400000000000, 0.0005949900000000 ] - [ -0.0005249800000000, -0.0009059400000000, 0.0006527800000000 ] - [ 0.0000092900000000, -0.0005659800000000, -0.0001986400000000 ] - [ 0.0000254300000000, -0.0015339300000000, -0.0006942100000000 ] - [ 0.0001081800000000, -0.0004659600000000, -0.0002407400000000 ] - [ -0.0002035300000000, -0.0008056300000000, -0.0014982500000000 ] - [ 0.0003514800000000, -0.1098234900000000, -0.0100586600000000 ] - [ -0.0000791400000000, -0.0002392100000000, 0.0001267400000000 ] - [ 0.0001501000000000, -0.0061988900000000, 0.0019196100000000 ] - [ -0.0000730600000000, -0.0008085400000000, 0.0003089000000000 ] - [ -0.0002957000000000, 0.0002598500000000, -0.0002144000000000 ] - [ 0.0002433900000000, 0.0003955900000000, 0.0001646200000000 ] - [ 0.0002346400000000, 0.0002565800000000, 0.0000041800000000 ] - [ 0.0000384500000000, 0.0003987300000000, -0.0000380700000000 ] - [ 0.0012728500000000, 0.0034733800000000, -0.0006482500000000 ] - [ -0.0013837200000000, 0.0034733400000000, -0.0005493700000000 ] - [ -0.0004958600000000, -0.0009101600000000, 0.0002976800000000 ] - [ 0.0002593700000000, -0.0009093700000000, 0.0002193100000000 ] - [ 0.0004771600000000, -0.0004877200000000, -0.0003555200000000 ] - [ -0.0017926800000000, -0.0012366100000000, 0.0008129400000000 ] - [ 0.0001504900000000, 0.0004666000000000, -0.0004597700000000 ] - [ 0.0000815600000000, 0.0008793900000000, -0.0005494000000000 ] - [ 0.0021299600000000, 0.0035698200000000, 0.0028096400000000 ] - [ -0.0002487000000000, 0.0000557100000000, 0.0002866900000000 ] - [ -0.0004164000000000, -0.0009998400000000, -0.0010406900000000 ] - [ 0.0000524300000000, -0.0000185400000000, 0.0003596600000000 ] - [ -0.0003838900000000, -0.0048135200000000, 0.0023600900000000 ] - [ 0.0001415500000000, -0.0003606700000000, 0.0005124300000000 ] - [ 0.0000781600000000, 0.0013598300000000, 0.0006178100000000 ] - [ 0.0001612900000000, 0.0003572600000000, 0.0004854300000000 ] - [ 0.0005100500000000, 0.0001099000000000, -0.0003796600000000 ] - [ -0.0031079800000000, 0.0018686800000000, -0.0015724800000000 ] - [ -0.0009717900000000, 0.0001727500000000, -0.0003158000000000 ] - [ 0.0006301500000000, 0.0006992300000000, -0.0000527000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000318900000000, 0.0020330200000000, 0.0039475700000000 ] - [ -0.0001145100000000, 0.0020361800000000, 0.0038313400000000 ] - [ 0.0000704300000000, -0.0005337700000000, 0.0006193600000000 ] - [ -0.0000751900000000, -0.0007765700000000, 0.0005379800000000 ] - [ 0.0001490500000000, -0.0002565800000000, -0.0012051100000000 ] - [ 0.0000310900000000, -0.0002919600000000, -0.0004119600000000 ] - [ 0.0000863200000000, 0.0002231900000000, -0.0026225700000000 ] - [ 0.0000238500000000, 0.0002664500000000, -0.0010211300000000 ] - [ 0.0008929800000000, 0.1029256100000000, 0.1758361700000000 ] - [ -0.0000395300000000, 0.0001881200000000, 0.0000127500000000 ] - [ 0.0000004800000000, -0.0020518100000000, 0.0013484900000000 ] - [ -0.0000566600000000, -0.0001737600000000, -0.0001117700000000 ] - [ 0.0000258200000000, 0.0000384700000000, 0.0000384400000000 ] - [ 0.0000212500000000, 0.0001716200000000, -0.0021878900000000 ] - [ 0.0000418000000000, -0.0000476300000000, 0.0000116400000000 ] - [ 0.0000677600000000, -0.0014167100000000, -0.0027002300000000 ] - [ -0.0031083900000000, -0.1607992600000000, -0.2216049400000000 ] - [ -0.0000588000000000, 0.0003680100000000, 0.0000938800000000 ] - [ -0.0000989100000000, 0.0018337000000000, 0.0001667500000000 ] - [ -0.0000486900000000, 0.0005897800000000, 0.0002011200000000 ] - [ 0.0000619300000000, 0.0004598400000000, -0.0001354400000000 ] - [ 0.0002231600000000, -0.0000730400000000, 0.0006326200000000 ] - [ 0.0000482200000000, 0.0005106300000000, -0.0001340400000000 ] - [ 0.0000938500000000, 0.0005983700000000, 0.0006388300000000 ] - [ 0.0009785000000000, -0.0018598500000000, -0.0014757800000000 ] - [ -0.0010281700000000, -0.0018437900000000, -0.0014760000000000 ] - [ -0.0000663400000000, -0.0003090000000000, -0.0002862900000000 ] - [ 0.0000676900000000, -0.0000906700000000, -0.0002861700000000 ] - [ 0.0001969900000000, -0.0004906400000000, 0.0005169300000000 ] - [ 0.0000332900000000, -0.0003847400000000, 0.0001996100000000 ] - [ 0.0001450600000000, -0.0010341900000000, 0.0012378000000000 ] - [ -0.0000651600000000, -0.0008774300000000, 0.0005180300000000 ] - [ 0.0004774400000000, 0.0000027000000000, 0.0006524600000000 ] - [ 0.0000243300000000, 0.0003642100000000, 0.0022783000000000 ] - [ 0.0004680900000000, -0.0000005500000000, 0.0006496600000000 ] - [ 0.0001506100000000, 0.0000396000000000, 0.0027924900000000 ] - [ 0.0003382600000000, 0.0696487200000000, 0.0712354200000000 ] - [ -0.0004296200000000, -0.0000417100000000, -0.0006702400000000 ] - [ -0.0006034700000000, 0.0004480800000000, -0.0014970200000000 ] - [ -0.0004163800000000, 0.0000399600000000, -0.0006016200000000 ] - [ 0.0002637800000000, -0.0001386900000000, 0.0001903000000000 ] - [ 0.0004116100000000, 0.0000403900000000, -0.0004209100000000 ] - [ -0.0000347200000000, 0.0001941600000000, 0.0012000300000000 ] - [ 0.0006805400000000, -0.0000307300000000, 0.0000586900000000 ] - [ -0.0014983600000000, -0.0005318800000000, -0.0015690500000000 ] - [ 0.0006751500000000, -0.0006195500000000, -0.0014152500000000 ] - [ -0.0005109800000000, 0.0001380500000000, 0.0002331400000000 ] - [ -0.0003250700000000, 0.0003488500000000, 0.0003311000000000 ] - [ 0.0000780400000000, -0.0005013500000000, -0.0001634700000000 ] - [ 0.0001350700000000, -0.0000068000000000, 0.0005537500000000 ] - [ 0.0000271800000000, -0.0004584800000000, -0.0000997600000000 ] - [ 0.0004742300000000, 0.0007998500000000, 0.0015606900000000 ] - [ -0.0004588400000000, -0.0101332200000000, -0.0323452600000000 ] - [ -0.0000596500000000, -0.0005734300000000, 0.0001665600000000 ] - [ -0.0002121900000000, 0.0012119700000000, -0.0009982500000000 ] - [ -0.0000466900000000, -0.0003920100000000, 0.0001309100000000 ] - [ 0.0002077900000000, 0.0006895300000000, 0.0010624700000000 ] - [ -0.0000970500000000, 0.0007398000000000, 0.0003586500000000 ] - [ 0.0001975300000000, 0.0009150000000000, 0.0010659900000000 ] - [ 0.0000590200000000, 0.0005351200000000, 0.0003592600000000 ] - [ 0.0000620100000000, 0.0001542900000000, -0.0008685100000000 ] - [ -0.0001711200000000, 0.0000555500000000, -0.0008684600000000 ] - [ 0.0001123500000000, 0.0009205200000000, -0.0004379700000000 ] - [ -0.0001552100000000, 0.0009984300000000, -0.0004381300000000 ] - [ -0.0002662500000000, 0.0001323500000000, -0.0006160500000000 ] - [ 0.0025438800000000, 0.0005337500000000, -0.0021787900000000 ] - [ 0.0000377400000000, -0.0001144800000000, -0.0004547300000000 ] - [ 0.0002062400000000, -0.0002854600000000, -0.0003755500000000 ] - [ -0.0013264900000000, -0.0027898700000000, 0.0003832900000000 ] - [ -0.0000581300000000, -0.0000400300000000, 0.0004990900000000 ] - [ 0.0006679900000000, -0.0000011700000000, 0.0044609900000000 ] - [ -0.0001558800000000, 0.0000321900000000, 0.0004702300000000 ] - [ -0.0001511100000000, 0.0000396600000000, 0.0009726400000000 ] - [ 0.0000576200000000, 0.0001407200000000, 0.0003015400000000 ] - [ 0.0001720900000000, -0.0004803100000000, 0.0002353600000000 ] - [ 0.0000740800000000, -0.0001364400000000, 0.0003540900000000 ] - [ -0.0002183200000000, 0.0000690000000000, -0.0003729600000000 ] - [ 0.0002678400000000, -0.0001538300000000, -0.0001714300000000 ] - [ 0.0003398900000000, -0.0001959800000000, -0.0003733300000000 ] - [ -0.0004821500000000, -0.0005380500000000, -0.0003502900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000488800000000, -0.0020345800000000, -0.0035494100000000 ] - [ 0.0000506900000000, -0.0020386500000000, -0.0034336000000000 ] - [ -0.0001425500000000, 0.0005311300000000, -0.0002359000000000 ] - [ 0.0000027500000000, 0.0007700500000000, -0.0001530900000000 ] - [ -0.0000777500000000, 0.0002750800000000, 0.0008359400000000 ] - [ 0.0000397800000000, 0.0002940900000000, 0.0000377400000000 ] - [ -0.0000156200000000, -0.0002327300000000, 0.0022307400000000 ] - [ 0.0000480700000000, -0.0002678100000000, 0.0006366100000000 ] - [ -0.0009775300000000, -0.1103405500000000, -0.1794691600000000 ] - [ -0.0000324800000000, -0.0001867800000000, -0.0003922200000000 ] - [ -0.0000718600000000, 0.0020322800000000, -0.0017328800000000 ] - [ -0.0000154000000000, 0.0001724500000000, -0.0002677600000000 ] - [ 0.0000456300000000, -0.0000369200000000, 0.0003394200000000 ] - [ 0.0000508400000000, -0.0001631800000000, 0.0025746900000000 ] - [ 0.0000296200000000, 0.0000470100000000, 0.0003649800000000 ] - [ 0.0000030700000000, 0.0014084700000000, 0.0030599500000000 ] - [ 0.0032065200000000, 0.1705587300000000, 0.2269660700000000 ] - [ -0.0000707100000000, 0.0006487100000000, 0.0002895800000000 ] - [ -0.0000302800000000, -0.0007958100000000, 0.0002242000000000 ] - [ -0.0000807800000000, 0.0004290500000000, 0.0001832200000000 ] - [ 0.0000669200000000, 0.0005569000000000, -0.0002502000000000 ] - [ -0.0000922300000000, 0.0010853500000000, -0.0010218100000000 ] - [ 0.0000807900000000, 0.0005064700000000, -0.0002509700000000 ] - [ 0.0000345700000000, 0.0004204100000000, -0.0010180600000000 ] - [ -0.0011019200000000, 0.0008392900000000, 0.0010901400000000 ] - [ 0.0008924400000000, 0.0008219100000000, 0.0010895500000000 ] - [ -0.0000622600000000, -0.0007066900000000, -0.0000995200000000 ] - [ -0.0001971500000000, -0.0009219700000000, -0.0000996300000000 ] - [ -0.0000674900000000, -0.0005302900000000, -0.0001317900000000 ] - [ 0.0000955500000000, -0.0006309800000000, 0.0001843900000000 ] - [ -0.0000170200000000, 0.0000219500000000, -0.0008465800000000 ] - [ 0.0001943400000000, -0.0001395700000000, -0.0001312000000000 ] - [ 0.0003961100000000, -0.0000026500000000, 0.0004479600000000 ] - [ 0.0008510100000000, -0.0003677500000000, -0.0011829700000000 ] - [ 0.0004057000000000, 0.0000011700000000, 0.0004524700000000 ] - [ 0.0007213800000000, -0.0000367400000000, -0.0016749700000000 ] - [ -0.0012504800000000, -0.0717511300000000, -0.0742741700000000 ] - [ -0.0004448200000000, 0.0000420300000000, -0.0004311600000000 ] - [ -0.0002715400000000, -0.0004433200000000, 0.0003967800000000 ] - [ -0.0004579300000000, -0.0000390400000000, -0.0004998200000000 ] - [ 0.0006102000000000, 0.0001339700000000, -0.0013012000000000 ] - [ 0.0004602600000000, -0.0000402000000000, -0.0006856900000000 ] - [ 0.0009057000000000, -0.0001900300000000, -0.0022952700000000 ] - [ 0.0001949900000000, 0.0000315700000000, -0.0011560300000000 ] - [ 0.0006222300000000, 0.0005295000000000, 0.0026572000000000 ] - [ -0.0015471700000000, 0.0006160900000000, 0.0025056500000000 ] - [ -0.0003631700000000, -0.0001363000000000, 0.0008656400000000 ] - [ -0.0005490800000000, -0.0003437600000000, 0.0007663300000000 ] - [ 0.0000511200000000, -0.0005149400000000, -0.0002210700000000 ] - [ -0.0000074500000000, -0.0010149100000000, -0.0009441500000000 ] - [ 0.0001014200000000, -0.0005564800000000, -0.0002837000000000 ] - [ -0.0003443000000000, -0.0018055900000000, -0.0019365400000000 ] - [ 0.0003252800000000, 0.0098519900000000, 0.0328879900000000 ] - [ -0.0000699100000000, -0.0004439400000000, 0.0002187700000000 ] - [ 0.0000827900000000, -0.0022184700000000, 0.0013707000000000 ] - [ -0.0000826800000000, -0.0006237000000000, 0.0002537300000000 ] - [ -0.0000836500000000, 0.0003135200000000, -0.0006800200000000 ] - [ 0.0002266600000000, 0.0002752200000000, 0.0000236800000000 ] - [ -0.0000671300000000, 0.0001104400000000, -0.0006738800000000 ] - [ 0.0000695200000000, 0.0004846800000000, 0.0000268500000000 ] - [ -0.0001821500000000, 0.0008674300000000, 0.0004788500000000 ] - [ 0.0000313300000000, 0.0009668800000000, 0.0004785200000000 ] - [ -0.0002402100000000, 0.0000986600000000, 0.0000514400000000 ] - [ 0.0000238400000000, 0.0000232700000000, 0.0000509400000000 ] - [ 0.0005068900000000, -0.0001318800000000, -0.0002072000000000 ] - [ -0.0023178900000000, -0.0005379300000000, 0.0013570000000000 ] - [ 0.0002001800000000, 0.0001146100000000, -0.0003671400000000 ] - [ 0.0000319800000000, 0.0002856400000000, -0.0004482200000000 ] - [ 0.0010818700000000, 0.0027900400000000, 0.0004078000000000 ] - [ -0.0001796400000000, 0.0000398400000000, 0.0003192700000000 ] - [ -0.0009779500000000, 0.0000924500000000, -0.0037477800000000 ] - [ -0.0000820100000000, -0.0000311000000000, 0.0003481100000000 ] - [ 0.0003010100000000, -0.0001246500000000, 0.0000382000000000 ] - [ 0.0001801100000000, -0.0001388700000000, 0.0005196000000000 ] - [ 0.0000658000000000, 0.0004750600000000, 0.0005861400000000 ] - [ 0.0001636100000000, 0.0001353800000000, 0.0004662000000000 ] - [ -0.0000233600000000, -0.0000695200000000, -0.0004447900000000 ] - [ -0.0004857700000000, 0.0001418100000000, -0.0006351800000000 ] - [ -0.0005744100000000, 0.0001961200000000, -0.0004445700000000 ] - [ 0.0002520400000000, 0.0005527100000000, -0.0004637800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000234500000000, -0.0005859100000000, -0.0004612400000000 ] - [ -0.0000145800000000, 0.0005188500000000, 0.0005025500000000 ] - [ 0.0000234500000000, 0.0005859100000000, -0.0004612400000000 ] - [ -0.0000145800000000, -0.0005188500000000, 0.0005025500000000 ] - [ -0.0005017700000000, 0.0000000000000000, 0.0038355800000000 ] - [ -0.0003966800000000, 0.0000000000000000, -0.0038965700000000 ] - [ 0.0000738200000000, 0.0000000000000000, 0.0001931000000000 ] - [ 0.0000803000000000, 0.0000000000000000, -0.0004347300000000 ] - [ -0.0000574200000000, -0.0000736900000000, -0.0002866200000000 ] - [ -0.0000041400000000, 0.0002148200000000, 0.0005012500000000 ] - [ -0.0000574200000000, 0.0000736900000000, -0.0002866200000000 ] - [ -0.0000041400000000, -0.0002148200000000, 0.0005012500000000 ] - [ 0.0868195300000000, 0.0000000000000000, 0.0057350500000000 ] - [ -0.0001353500000000, 0.0000000000000000, 0.0001663600000000 ] - [ 0.0000732500000000, 0.0000000000000000, 0.0005756300000000 ] - [ 0.0000154500000000, 0.0000000000000000, 0.0001479200000000 ] - [ 0.0000049400000000, 0.0005826900000000, 0.0002336500000000 ] - [ -0.0001075400000000, 0.0000992600000000, -0.0002175400000000 ] - [ 0.0000535200000000, 0.0004874600000000, 0.0002235300000000 ] - [ -0.0002302300000000, 0.0006049000000000, -0.0000859900000000 ] - [ -0.0284534800000000, 0.0006223800000000, 0.0008072700000000 ] - [ 0.0002721700000000, 0.0004951800000000, -0.0001849200000000 ] - [ -0.0000747300000000, 0.0005569800000000, -0.0003609300000000 ] - [ 0.0001584300000000, 0.0004942400000000, -0.0001713100000000 ] - [ -0.0000787500000000, -0.0000619600000000, 0.0002828600000000 ] - [ 0.0001880000000000, -0.0009019300000000, -0.0004330200000000 ] - [ -0.0000450000000000, -0.0006865500000000, -0.0000167700000000 ] - [ -0.0000266800000000, -0.0002726000000000, -0.0001671800000000 ] - [ 0.0014074600000000, -0.0000917500000000, -0.0009314300000000 ] - [ 0.0012634100000000, -0.0008577900000000, 0.0012394900000000 ] - [ 0.0001604400000000, -0.0004171900000000, 0.0000793700000000 ] - [ 0.0000619400000000, -0.0005440800000000, 0.0002646500000000 ] - [ -0.0369904500000000, 0.0000000000000000, -0.0048243800000000 ] - [ 0.0007026400000000, 0.0000000000000000, 0.0005486100000000 ] - [ 0.0001416200000000, 0.0000000000000000, 0.0003391600000000 ] - [ 0.0005297300000000, 0.0000000000000000, 0.0005707200000000 ] - [ -0.0003058300000000, 0.0000374400000000, -0.0005029800000000 ] - [ -0.0007062900000000, -0.0002635600000000, -0.0011524200000000 ] - [ -0.0003058300000000, -0.0000374400000000, -0.0005029800000000 ] - [ -0.0007062900000000, 0.0002635600000000, -0.0011524200000000 ] - [ -0.0001135900000000, 0.0000000000000000, -0.0026409200000000 ] - [ -0.0000931500000000, 0.0000000000000000, 0.0013496300000000 ] - [ 0.0004115500000000, 0.0000000000000000, -0.0008203600000000 ] - [ 0.0004136500000000, 0.0000000000000000, -0.0003816800000000 ] - [ -0.0005898300000000, 0.0001180700000000, 0.0011321000000000 ] - [ -0.0004084200000000, -0.0001034200000000, 0.0003322600000000 ] - [ -0.0005898300000000, -0.0001180700000000, 0.0011321000000000 ] - [ -0.0004084200000000, 0.0001034200000000, 0.0003322600000000 ] - [ -0.0284534800000000, -0.0006223800000000, 0.0008072700000000 ] - [ 0.0002721700000000, -0.0004951800000000, -0.0001849200000000 ] - [ -0.0000747300000000, -0.0005569800000000, -0.0003609300000000 ] - [ 0.0001584300000000, -0.0004942400000000, -0.0001713100000000 ] - [ 0.0000535200000000, -0.0004874600000000, 0.0002235300000000 ] - [ -0.0002302300000000, -0.0006049000000000, -0.0000859900000000 ] - [ 0.0000049400000000, -0.0005826900000000, 0.0002336500000000 ] - [ -0.0001075400000000, -0.0000992600000000, -0.0002175400000000 ] - [ 0.0014074600000000, 0.0000917500000000, -0.0009314300000000 ] - [ 0.0012634100000000, 0.0008577900000000, 0.0012394900000000 ] - [ 0.0001604400000000, 0.0004171900000000, 0.0000793700000000 ] - [ 0.0000619400000000, 0.0005440800000000, 0.0002646500000000 ] - [ -0.0000450000000000, 0.0006865500000000, -0.0000167700000000 ] - [ -0.0000266800000000, 0.0002726000000000, -0.0001671800000000 ] - [ -0.0000787500000000, 0.0000619600000000, 0.0002828600000000 ] - [ 0.0001880000000000, 0.0009019300000000, -0.0004330200000000 ] - [ 0.0016494800000000, 0.0002662000000000, -0.0004443900000000 ] - [ -0.0003063800000000, 0.0001534400000000, -0.0004172200000000 ] - [ 0.0016494800000000, -0.0002662000000000, -0.0004443900000000 ] - [ -0.0003063800000000, -0.0001534400000000, -0.0004172200000000 ] - [ -0.0008655500000000, 0.0000000000000000, -0.0000768800000000 ] - [ 0.0025137700000000, 0.0000000000000000, -0.0004819400000000 ] - [ -0.0003102200000000, 0.0000000000000000, 0.0003532700000000 ] - [ 0.0000022600000000, 0.0000000000000000, 0.0003442500000000 ] - [ -0.0000940000000000, -0.0001578300000000, 0.0005764900000000 ] - [ 0.0003742700000000, 0.0000993100000000, 0.0001826300000000 ] - [ -0.0000940000000000, 0.0001578300000000, 0.0005764900000000 ] - [ 0.0003742700000000, -0.0000993100000000, 0.0001826300000000 ] - [ 0.0001011300000000, 0.0000000000000000, -0.0004811200000000 ] - [ -0.0005161400000000, 0.0000000000000000, -0.0004263200000000 ] - [ 0.0001445900000000, 0.0000000000000000, -0.0003770200000000 ] - [ -0.0003288000000000, 0.0000000000000000, -0.0003656900000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000960900000000, 0.0005813200000000, 0.0008221900000000 ] - [ -0.0000584400000000, -0.0005257800000000, -0.0001304500000000 ] - [ -0.0000960900000000, -0.0005813200000000, 0.0008221900000000 ] - [ -0.0000584400000000, 0.0005257800000000, -0.0001304500000000 ] - [ 0.0005774500000000, 0.0000000000000000, -0.0041360000000000 ] - [ 0.0004644400000000, 0.0000000000000000, 0.0035987700000000 ] - [ -0.0000014100000000, 0.0000000000000000, -0.0005691700000000 ] - [ -0.0000093500000000, 0.0000000000000000, 0.0000611400000000 ] - [ -0.0000145300000000, 0.0000726400000000, -0.0000943500000000 ] - [ -0.0000671800000000, -0.0002086100000000, -0.0009054700000000 ] - [ -0.0000145300000000, -0.0000726400000000, -0.0000943500000000 ] - [ -0.0000671800000000, 0.0002086100000000, -0.0009054700000000 ] - [ -0.0866412600000000, 0.0000000000000000, -0.0030275200000000 ] - [ 0.0002068300000000, 0.0000000000000000, 0.0002148300000000 ] - [ -0.0000012700000000, 0.0000000000000000, -0.0001776300000000 ] - [ 0.0000561000000000, 0.0000000000000000, 0.0002314400000000 ] - [ -0.0001351100000000, 0.0004361100000000, 0.0001521600000000 ] - [ -0.0000209800000000, 0.0009195400000000, 0.0006097100000000 ] - [ -0.0001837100000000, 0.0005286000000000, 0.0001609900000000 ] - [ 0.0001058400000000, 0.0004193700000000, 0.0004845600000000 ] - [ 0.0286019200000000, 0.0002559300000000, -0.0007810300000000 ] - [ -0.0001436700000000, 0.0005216600000000, -0.0002001000000000 ] - [ 0.0002029100000000, 0.0004625900000000, -0.0000292600000000 ] - [ -0.0000300400000000, 0.0005223100000000, -0.0002132800000000 ] - [ -0.0000506500000000, -0.0009485100000000, -0.0006573900000000 ] - [ -0.0003195700000000, -0.0001082300000000, 0.0000529400000000 ] - [ -0.0000838400000000, -0.0003275800000000, -0.0003625700000000 ] - [ -0.0001022900000000, -0.0007460200000000, -0.0002165700000000 ] - [ -0.0012532600000000, -0.0009138000000000, 0.0012908300000000 ] - [ -0.0011577900000000, -0.0001476800000000, -0.0008808400000000 ] - [ -0.0000326600000000, -0.0005984700000000, 0.0003037100000000 ] - [ 0.0000681400000000, -0.0004719700000000, 0.0001173900000000 ] - [ 0.0378510700000000, 0.0000000000000000, 0.0026693700000000 ] - [ 0.0001703300000000, 0.0000000000000000, 0.0005522600000000 ] - [ 0.0007302400000000, 0.0000000000000000, 0.0007521400000000 ] - [ 0.0003431500000000, 0.0000000000000000, 0.0005334600000000 ] - [ -0.0005683600000000, -0.0000372200000000, -0.0005981100000000 ] - [ -0.0001678700000000, 0.0002652200000000, 0.0000680700000000 ] - [ -0.0005683600000000, 0.0000372200000000, -0.0005981100000000 ] - [ -0.0001678700000000, -0.0002652200000000, 0.0000680700000000 ] - [ 0.0009663600000000, 0.0000000000000000, 0.0014999900000000 ] - [ 0.0009866500000000, 0.0000000000000000, -0.0024906400000000 ] - [ 0.0004596700000000, 0.0000000000000000, -0.0002863600000000 ] - [ 0.0004614300000000, 0.0000000000000000, -0.0007243800000000 ] - [ -0.0002884300000000, -0.0001192000000000, -0.0000150500000000 ] - [ -0.0004634800000000, 0.0001046800000000, 0.0007760900000000 ] - [ -0.0002884300000000, 0.0001192000000000, -0.0000150500000000 ] - [ -0.0004634800000000, -0.0001046800000000, 0.0007760900000000 ] - [ 0.0286019200000000, -0.0002559300000000, -0.0007810300000000 ] - [ -0.0001436700000000, -0.0005216600000000, -0.0002001000000000 ] - [ 0.0002029100000000, -0.0004625900000000, -0.0000292600000000 ] - [ -0.0000300400000000, -0.0005223100000000, -0.0002132800000000 ] - [ -0.0001837100000000, -0.0005286000000000, 0.0001609900000000 ] - [ 0.0001058400000000, -0.0004193700000000, 0.0004845600000000 ] - [ -0.0001351100000000, -0.0004361100000000, 0.0001521600000000 ] - [ -0.0000209800000000, -0.0009195400000000, 0.0006097100000000 ] - [ -0.0012532600000000, 0.0009138000000000, 0.0012908300000000 ] - [ -0.0011577900000000, 0.0001476800000000, -0.0008808400000000 ] - [ -0.0000326600000000, 0.0005984700000000, 0.0003037100000000 ] - [ 0.0000681400000000, 0.0004719700000000, 0.0001173900000000 ] - [ -0.0000838400000000, 0.0003275800000000, -0.0003625700000000 ] - [ -0.0001022900000000, 0.0007460200000000, -0.0002165700000000 ] - [ -0.0000506500000000, 0.0009485100000000, -0.0006573900000000 ] - [ -0.0003195700000000, 0.0001082300000000, 0.0000529400000000 ] - [ -0.0014063000000000, -0.0002583600000000, -0.0003615400000000 ] - [ 0.0005451400000000, -0.0001569400000000, -0.0004037300000000 ] - [ -0.0014063000000000, 0.0002583600000000, -0.0003615400000000 ] - [ 0.0005451400000000, 0.0001569400000000, -0.0004037300000000 ] - [ 0.0006238800000000, 0.0000000000000000, 0.0008899800000000 ] - [ -0.0028536100000000, 0.0000000000000000, 0.0013954100000000 ] - [ 0.0000739600000000, 0.0000000000000000, 0.0004669000000000 ] - [ -0.0002426800000000, 0.0000000000000000, 0.0004767500000000 ] - [ 0.0003356100000000, 0.0001554900000000, 0.0002461400000000 ] - [ -0.0001603300000000, -0.0000874500000000, 0.0006365200000000 ] - [ 0.0003356100000000, -0.0001554900000000, 0.0002461400000000 ] - [ -0.0001603300000000, 0.0000874500000000, 0.0006365200000000 ] - [ -0.0003184700000000, 0.0000000000000000, -0.0003786200000000 ] - [ 0.0002782600000000, 0.0000000000000000, -0.0003932000000000 ] - [ -0.0003814600000000, 0.0000000000000000, -0.0004463700000000 ] - [ 0.0000897500000000, 0.0000000000000000, -0.0004556900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000314400000000, 0.0000551700000000, 0.0002582600000000 ] - [ -0.0000025600000000, -0.0000230200000000, 0.0003572900000000 ] - [ -0.0000387000000000, 0.0000648700000000, 0.0000985400000000 ] - [ -0.0000698200000000, -0.0000172600000000, 0.0000131200000000 ] - [ 0.0000373700000000, 0.0030764200000000, -0.0001715900000000 ] - [ 0.0000342300000000, 0.0028404700000000, -0.0001720400000000 ] - [ 0.0000367600000000, -0.0015240700000000, -0.0001870700000000 ] - [ 0.0000356600000000, -0.0009250500000000, -0.0001878400000000 ] - [ -0.0000570500000000, -0.0000009400000000, -0.0002536300000000 ] - [ -0.0001457700000000, -0.0002508100000000, -0.0010641500000000 ] - [ -0.0000148900000000, -0.0000019200000000, -0.0001261400000000 ] - [ 0.0000745000000000, -0.0002433500000000, 0.0006735300000000 ] - [ 0.0000682200000000, 0.1162523200000000, 0.0010145700000000 ] - [ 0.0000357900000000, 0.0002465000000000, 0.0001904400000000 ] - [ 0.0000361800000000, -0.0028819700000000, 0.0002015200000000 ] - [ 0.0000356600000000, -0.0002132700000000, 0.0001900300000000 ] - [ -0.0000381100000000, 0.0005283500000000, 0.0001946700000000 ] - [ -0.0000497000000000, 0.0010123800000000, 0.0005607100000000 ] - [ -0.0000923800000000, 0.0004926700000000, 0.0001919200000000 ] - [ 0.0000399000000000, 0.0004416300000000, 0.0002352300000000 ] - [ -0.0005952600000000, 0.0027827300000000, -0.0712596600000000 ] - [ 0.0000698800000000, 0.0003785000000000, -0.0001500800000000 ] - [ 0.0001182700000000, 0.0023284800000000, -0.0006439000000000 ] - [ 0.0000581600000000, 0.0006288200000000, -0.0002329400000000 ] - [ 0.0000749200000000, -0.0006630700000000, 0.0000057200000000 ] - [ -0.0001069800000000, -0.0005428100000000, -0.0002207300000000 ] - [ -0.0002025200000000, -0.0003622200000000, -0.0003261600000000 ] - [ -0.0000295600000000, -0.0004562900000000, -0.0001518400000000 ] - [ -0.0007140900000000, -0.0018784700000000, 0.0008061300000000 ] - [ 0.0007543600000000, -0.0017343000000000, 0.0007187500000000 ] - [ 0.0003741900000000, 0.0003969500000000, -0.0001558800000000 ] - [ -0.0000669700000000, 0.0000306100000000, 0.0000537000000000 ] - [ 0.0003132100000000, -0.1271124800000000, 0.0004892000000000 ] - [ 0.0004367800000000, -0.0000590400000000, 0.0005497700000000 ] - [ 0.0004352800000000, 0.0009900200000000, 0.0005432900000000 ] - [ 0.0004369600000000, 0.0000538100000000, 0.0005508100000000 ] - [ -0.0003994300000000, 0.0000006700000000, -0.0004970800000000 ] - [ -0.0007012100000000, 0.0001129900000000, 0.0002343500000000 ] - [ -0.0004738600000000, 0.0000010600000000, -0.0006027800000000 ] - [ -0.0001722100000000, 0.0001096100000000, -0.0013264300000000 ] - [ 0.0004309600000000, -0.0006015200000000, -0.0005598300000000 ] - [ 0.0004426900000000, -0.0006016100000000, -0.0005598700000000 ] - [ 0.0004359900000000, 0.0003051700000000, -0.0005532000000000 ] - [ 0.0004375900000000, 0.0003052400000000, -0.0005516300000000 ] - [ -0.0003196500000000, 0.0000027200000000, 0.0004553100000000 ] - [ -0.0005401300000000, 0.0000059600000000, 0.0004053700000000 ] - [ -0.0005565400000000, 0.0000018800000000, 0.0006631600000000 ] - [ -0.0003319100000000, 0.0000052000000000, 0.0007018700000000 ] - [ 0.0007191600000000, 0.0019224900000000, 0.0701146500000000 ] - [ 0.0000590400000000, -0.0006388100000000, -0.0002349500000000 ] - [ 0.0000096000000000, 0.0013071500000000, 0.0002514400000000 ] - [ 0.0000707100000000, -0.0003888400000000, -0.0001520000000000 ] - [ -0.0000369800000000, -0.0005251700000000, 0.0001935500000000 ] - [ -0.0001682100000000, -0.0005736700000000, 0.0001593200000000 ] - [ -0.0000912900000000, -0.0004894000000000, 0.0001910100000000 ] - [ -0.0000796300000000, -0.0000101600000000, -0.0001702400000000 ] - [ 0.0008462200000000, -0.0008669100000000, -0.0004325900000000 ] - [ -0.0006275700000000, -0.0007219600000000, -0.0003456900000000 ] - [ -0.0002441500000000, 0.0014130800000000, 0.0005386900000000 ] - [ 0.0001967200000000, 0.0010482000000000, 0.0003295900000000 ] - [ 0.0000737000000000, 0.0006567000000000, -0.0000527900000000 ] - [ -0.0000993900000000, 0.0005625400000000, -0.0002320100000000 ] - [ -0.0002016900000000, 0.0003443000000000, -0.0003801400000000 ] - [ -0.0000249500000000, 0.0004687300000000, -0.0001599000000000 ] - [ 0.0002244200000000, 0.0017898200000000, -0.0014559500000000 ] - [ 0.0001911800000000, -0.0000121200000000, -0.0003780200000000 ] - [ 0.0001008700000000, 0.0016078300000000, 0.0006579500000000 ] - [ 0.0000461600000000, -0.0000116300000000, -0.0004405100000000 ] - [ -0.0001229900000000, 0.0003026700000000, 0.0004095400000000 ] - [ -0.0000974300000000, 0.0006732400000000, 0.0003998600000000 ] - [ -0.0001197900000000, -0.0002785300000000, 0.0004101200000000 ] - [ -0.0001187400000000, -0.0005236000000000, 0.0004109300000000 ] - [ -0.0001464700000000, -0.0000422100000000, 0.0004120400000000 ] - [ 0.0013271900000000, -0.0007628200000000, 0.0007090200000000 ] - [ 0.0003870000000000, -0.0000437200000000, 0.0004074300000000 ] - [ -0.0011059900000000, -0.0007759600000000, 0.0001037000000000 ] - [ -0.0001123900000000, 0.0018259900000000, -0.0004328300000000 ] - [ -0.0001193700000000, 0.0001545300000000, -0.0004111800000000 ] - [ -0.0001181800000000, -0.0006193800000000, -0.0004120900000000 ] - [ -0.0001195500000000, -0.0001501300000000, -0.0004106800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000614900000000, -0.0016495500000000, -0.0030395600000000 ] - [ -0.0000638900000000, -0.0008903800000000, -0.0009900700000000 ] - [ 0.0000614900000000, 0.0016495500000000, -0.0030395600000000 ] - [ -0.0000638900000000, 0.0008903800000000, -0.0009900700000000 ] - [ 0.0001376200000000, 0.0000000000000000, 0.0063478500000000 ] - [ -0.0001360100000000, 0.0000000000000000, 0.0064850300000000 ] - [ 0.0002089600000000, 0.0000000000000000, 0.0002938400000000 ] - [ -0.0000434200000000, 0.0000000000000000, 0.0003897800000000 ] - [ -0.0000344700000000, -0.0000880500000000, -0.0004443400000000 ] - [ -0.0000737200000000, 0.0004929100000000, -0.0050740600000000 ] - [ -0.0000344700000000, 0.0000880500000000, -0.0004443400000000 ] - [ -0.0000737200000000, -0.0004929100000000, -0.0050740600000000 ] - [ 0.0030908900000000, 0.0000000000000000, 0.3462896900000000 ] - [ 0.0000344500000000, 0.0000000000000000, 0.0006151300000000 ] - [ 0.0001097300000000, 0.0000000000000000, 0.0031043200000000 ] - [ 0.0000072100000000, 0.0000000000000000, 0.0003322400000000 ] - [ -0.0000897100000000, 0.0005912100000000, 0.0002934500000000 ] - [ 0.0000990600000000, 0.0013941500000000, 0.0019151900000000 ] - [ -0.0000938900000000, 0.0004887000000000, 0.0002929000000000 ] - [ 0.0003690200000000, 0.0014635200000000, 0.0024181700000000 ] - [ 0.0018096600000000, -0.0499343200000000, 0.0716317700000000 ] - [ 0.0000577400000000, 0.0005933600000000, -0.0003111400000000 ] - [ -0.0000960900000000, 0.0009689400000000, -0.0011339100000000 ] - [ 0.0000818000000000, 0.0005443500000000, -0.0002437800000000 ] - [ 0.0003261600000000, 0.0009616200000000, 0.0015462400000000 ] - [ -0.0004620100000000, 0.0003318300000000, 0.0004125100000000 ] - [ 0.0000616500000000, -0.0006286200000000, 0.0005506300000000 ] - [ -0.0000855700000000, -0.0007676600000000, -0.0000586000000000 ] - [ 0.0009277600000000, 0.0004466700000000, -0.0017539800000000 ] - [ -0.0007479500000000, 0.0004141800000000, -0.0019062900000000 ] - [ 0.0000825200000000, -0.0004093000000000, -0.0000213700000000 ] - [ 0.0001877200000000, -0.0004675300000000, -0.0001198800000000 ] - [ -0.0028538300000000, 0.0000000000000000, -0.4924425700000000 ] - [ 0.0004340600000000, 0.0000000000000000, 0.0002805700000000 ] - [ 0.0002323300000000, 0.0000000000000000, -0.0012722100000000 ] - [ 0.0004548600000000, 0.0000000000000000, 0.0004635300000000 ] - [ -0.0003895200000000, 0.0000505400000000, -0.0003909100000000 ] - [ -0.0010447200000000, 0.0007790200000000, 0.0030432500000000 ] - [ -0.0003895200000000, -0.0000505400000000, -0.0003909100000000 ] - [ -0.0010447200000000, -0.0007790200000000, 0.0030432500000000 ] - [ -0.0014762100000000, 0.0000000000000000, -0.0038081000000000 ] - [ 0.0024986800000000, 0.0000000000000000, -0.0038098300000000 ] - [ 0.0002654000000000, 0.0000000000000000, -0.0009144700000000 ] - [ 0.0007026600000000, 0.0000000000000000, -0.0009155400000000 ] - [ -0.0010071600000000, 0.0001019200000000, 0.0029758700000000 ] - [ -0.0002149600000000, 0.0001461300000000, 0.0013849600000000 ] - [ -0.0010071600000000, -0.0001019200000000, 0.0029758700000000 ] - [ -0.0002149600000000, -0.0001461300000000, 0.0013849600000000 ] - [ 0.0018096600000000, 0.0499343200000000, 0.0716317700000000 ] - [ 0.0000577400000000, -0.0005933600000000, -0.0003111400000000 ] - [ -0.0000960900000000, -0.0009689400000000, -0.0011339100000000 ] - [ 0.0000818000000000, -0.0005443500000000, -0.0002437800000000 ] - [ -0.0000938900000000, -0.0004887000000000, 0.0002929000000000 ] - [ 0.0003690200000000, -0.0014635200000000, 0.0024181700000000 ] - [ -0.0000897100000000, -0.0005912100000000, 0.0002934500000000 ] - [ 0.0000990600000000, -0.0013941500000000, 0.0019151900000000 ] - [ 0.0009277600000000, -0.0004466700000000, -0.0017539800000000 ] - [ -0.0007479500000000, -0.0004141800000000, -0.0019062900000000 ] - [ 0.0000825200000000, 0.0004093000000000, -0.0000213700000000 ] - [ 0.0001877200000000, 0.0004675300000000, -0.0001198800000000 ] - [ 0.0000616500000000, 0.0006286200000000, 0.0005506300000000 ] - [ -0.0000855700000000, 0.0007676600000000, -0.0000586000000000 ] - [ 0.0003261600000000, -0.0009616200000000, 0.0015462400000000 ] - [ -0.0004620100000000, -0.0003318300000000, 0.0004125100000000 ] - [ -0.0002030700000000, -0.0027971600000000, 0.0023661900000000 ] - [ 0.0001649000000000, -0.0001820100000000, -0.0002217200000000 ] - [ -0.0002030700000000, 0.0027971600000000, 0.0023661900000000 ] - [ 0.0001649000000000, 0.0001820100000000, -0.0002217200000000 ] - [ -0.0010128900000000, 0.0000000000000000, 0.0000211100000000 ] - [ 0.0006386700000000, 0.0000000000000000, -0.0004426600000000 ] - [ -0.0001490900000000, 0.0000000000000000, 0.0004539100000000 ] - [ -0.0000878900000000, 0.0000000000000000, 0.0006936900000000 ] - [ 0.0005779200000000, 0.0000987400000000, 0.0003821800000000 ] - [ -0.0025843800000000, 0.0019340300000000, -0.0003629700000000 ] - [ 0.0005779200000000, -0.0000987400000000, 0.0003821800000000 ] - [ -0.0025843800000000, -0.0019340300000000, -0.0003629700000000 ] - [ 0.0020511900000000, 0.0000000000000000, -0.0062469000000000 ] - [ -0.0001374600000000, 0.0000000000000000, -0.0006245500000000 ] - [ -0.0000059200000000, 0.0000000000000000, -0.0009875300000000 ] - [ -0.0001965700000000, 0.0000000000000000, -0.0005878000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001343600000000, 0.0016567200000000, 0.0034483100000000 ] - [ -0.0000090900000000, 0.0008939100000000, 0.0013756500000000 ] - [ -0.0001343600000000, -0.0016567200000000, 0.0034483100000000 ] - [ -0.0000090900000000, -0.0008939100000000, 0.0013756500000000 ] - [ -0.0000396400000000, 0.0000000000000000, -0.0068238500000000 ] - [ 0.0001862700000000, 0.0000000000000000, -0.0069576300000000 ] - [ -0.0001381800000000, 0.0000000000000000, -0.0006814400000000 ] - [ 0.0001170700000000, 0.0000000000000000, -0.0007767800000000 ] - [ -0.0000383400000000, 0.0000902700000000, 0.0000708700000000 ] - [ 0.0000017400000000, -0.0005061600000000, 0.0047383100000000 ] - [ -0.0000383400000000, -0.0000902700000000, 0.0000708700000000 ] - [ 0.0000017400000000, 0.0005061600000000, 0.0047383100000000 ] - [ -0.0037893300000000, 0.0000000000000000, -0.3832198900000000 ] - [ 0.0000385600000000, 0.0000000000000000, -0.0002405800000000 ] - [ -0.0000377900000000, 0.0000000000000000, -0.0027589600000000 ] - [ 0.0000659200000000, 0.0000000000000000, 0.0000450300000000 ] - [ -0.0000396600000000, 0.0004257600000000, 0.0000896700000000 ] - [ -0.0002285700000000, -0.0003768400000000, -0.0015429300000000 ] - [ -0.0000354100000000, 0.0005311300000000, 0.0000909400000000 ] - [ -0.0005021700000000, -0.0004549400000000, -0.0020525300000000 ] - [ -0.0017213000000000, 0.0522242100000000, -0.0738803900000000 ] - [ 0.0000710800000000, 0.0004257400000000, -0.0000722600000000 ] - [ 0.0002278200000000, 0.0000469300000000, 0.0007613200000000 ] - [ 0.0000468500000000, 0.0004752400000000, -0.0001399800000000 ] - [ -0.0004553800000000, -0.0019919700000000, -0.0019469900000000 ] - [ 0.0003331400000000, -0.0013552000000000, -0.0008002100000000 ] - [ -0.0001922500000000, -0.0003945700000000, -0.0009458100000000 ] - [ -0.0000437800000000, -0.0002514800000000, -0.0003271500000000 ] - [ -0.0008228900000000, -0.0014794400000000, 0.0021660000000000 ] - [ 0.0009013100000000, -0.0014462500000000, 0.0023182000000000 ] - [ 0.0000456200000000, -0.0006123900000000, 0.0004098500000000 ] - [ -0.0000597600000000, -0.0005532300000000, 0.0005091900000000 ] - [ 0.0046765700000000, 0.0000000000000000, 0.5344300200000000 ] - [ 0.0004378800000000, 0.0000000000000000, 0.0008235000000000 ] - [ 0.0006442900000000, 0.0000000000000000, 0.0023951500000000 ] - [ 0.0004171000000000, 0.0000000000000000, 0.0006386300000000 ] - [ -0.0004835000000000, -0.0000514800000000, -0.0007116200000000 ] - [ 0.0001745200000000, -0.0007771900000000, -0.0041752800000000 ] - [ -0.0004835000000000, 0.0000514800000000, -0.0007116200000000 ] - [ 0.0001745200000000, 0.0007771900000000, -0.0041752800000000 ] - [ 0.0023647700000000, 0.0000000000000000, 0.0027536800000000 ] - [ -0.0016427100000000, 0.0000000000000000, 0.0027519700000000 ] - [ 0.0006091000000000, 0.0000000000000000, -0.0001783600000000 ] - [ 0.0001665000000000, 0.0000000000000000, -0.0001790800000000 ] - [ 0.0001407900000000, -0.0001015700000000, -0.0018942200000000 ] - [ -0.0006599700000000, -0.0001471200000000, -0.0002890100000000 ] - [ 0.0001407900000000, 0.0001015700000000, -0.0018942200000000 ] - [ -0.0006599700000000, 0.0001471200000000, -0.0002890100000000 ] - [ -0.0017213000000000, -0.0522242100000000, -0.0738803900000000 ] - [ 0.0000710800000000, -0.0004257400000000, -0.0000722600000000 ] - [ 0.0002278200000000, -0.0000469300000000, 0.0007613200000000 ] - [ 0.0000468500000000, -0.0004752400000000, -0.0001399800000000 ] - [ -0.0000354100000000, -0.0005311300000000, 0.0000909400000000 ] - [ -0.0005021700000000, 0.0004549400000000, -0.0020525300000000 ] - [ -0.0000396600000000, -0.0004257600000000, 0.0000896700000000 ] - [ -0.0002285700000000, 0.0003768400000000, -0.0015429300000000 ] - [ -0.0008228900000000, 0.0014794400000000, 0.0021660000000000 ] - [ 0.0009013100000000, 0.0014462500000000, 0.0023182000000000 ] - [ 0.0000456200000000, 0.0006123900000000, 0.0004098500000000 ] - [ -0.0000597600000000, 0.0005532300000000, 0.0005091900000000 ] - [ -0.0001922500000000, 0.0003945700000000, -0.0009458100000000 ] - [ -0.0000437800000000, 0.0002514800000000, -0.0003271500000000 ] - [ -0.0004553800000000, 0.0019919700000000, -0.0019469900000000 ] - [ 0.0003331400000000, 0.0013552000000000, -0.0008002100000000 ] - [ 0.0004520500000000, 0.0028560300000000, -0.0031937200000000 ] - [ 0.0000696800000000, 0.0001856300000000, -0.0006001200000000 ] - [ 0.0004520500000000, -0.0028560300000000, -0.0031937200000000 ] - [ 0.0000696800000000, -0.0001856300000000, -0.0006001200000000 ] - [ 0.0007831100000000, 0.0000000000000000, 0.0008105700000000 ] - [ -0.0010310300000000, 0.0000000000000000, 0.0013903100000000 ] - [ -0.0000849500000000, 0.0000000000000000, 0.0003706300000000 ] - [ -0.0001465400000000, 0.0000000000000000, 0.0001297700000000 ] - [ -0.0003479500000000, -0.0000968100000000, 0.0004382100000000 ] - [ 0.0028492400000000, -0.0019511500000000, 0.0011873900000000 ] - [ -0.0003479500000000, 0.0000968100000000, 0.0004382100000000 ] - [ 0.0028492400000000, 0.0019511500000000, 0.0011873900000000 ] - [ -0.0023138900000000, 0.0000000000000000, 0.0054794000000000 ] - [ -0.0000948900000000, 0.0000000000000000, -0.0002002300000000 ] - [ -0.0002320000000000, 0.0000000000000000, 0.0001689800000000 ] - [ -0.0000351400000000, 0.0000000000000000, -0.0002341700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002492700000000, 0.0000000000000000, 0.0044499800000000 ] - [ 0.0001853700000000, 0.0000000000000000, 0.0000674800000000 ] - [ -0.0000012700000000, 0.0000000000000000, 0.0003334900000000 ] - [ -0.0000299600000000, 0.0000000000000000, 0.0000646700000000 ] - [ 0.0000165900000000, -0.0061519300000000, -0.0036642900000000 ] - [ 0.0000426300000000, 0.0013569700000000, 0.0004741900000000 ] - [ 0.0000165900000000, 0.0061519300000000, -0.0036642900000000 ] - [ 0.0000426300000000, -0.0013569700000000, 0.0004741900000000 ] - [ -0.0000227500000000, 0.0000000000000000, 0.0012755500000000 ] - [ -0.0001307300000000, 0.0000000000000000, -0.0077287100000000 ] - [ -0.0000557600000000, 0.0000000000000000, -0.0000723500000000 ] - [ -0.0000546200000000, 0.0000000000000000, -0.0002907900000000 ] - [ -0.0000903500000000, 0.0043543900000000, 0.0022105600000000 ] - [ 0.0002436600000000, -0.0002854000000000, 0.0001431600000000 ] - [ -0.0000903500000000, -0.0043543900000000, 0.0022105600000000 ] - [ 0.0002436600000000, 0.0002854000000000, 0.0001431600000000 ] - [ -0.0003033900000000, 0.0001467400000000, -0.0001960800000000 ] - [ 0.0002583400000000, 0.0024135400000000, 0.0026172100000000 ] - [ -0.0002299000000000, 0.0004766500000000, 0.0001115400000000 ] - [ 0.0000550900000000, 0.0005408500000000, 0.0002780600000000 ] - [ 0.0017860000000000, 0.0002208300000000, 0.0006180200000000 ] - [ -0.0004051000000000, 0.0006784900000000, -0.0002291700000000 ] - [ 0.0000563900000000, 0.0027517400000000, -0.0013996100000000 ] - [ -0.0002359100000000, 0.0003757600000000, -0.0001307300000000 ] - [ 0.0015228800000000, -0.0010002000000000, 0.0000479600000000 ] - [ -0.0005156000000000, -0.0004830800000000, -0.0001304500000000 ] - [ 0.0002288600000000, -0.0005477800000000, -0.0002449700000000 ] - [ -0.0003158200000000, -0.0004616900000000, -0.0001468200000000 ] - [ 0.0003708100000000, 0.0024701800000000, -0.0001836500000000 ] - [ -0.0001263800000000, -0.0011276800000000, 0.0002875200000000 ] - [ 0.0024753000000000, -0.0011488800000000, 0.0005299700000000 ] - [ -0.0006512400000000, 0.0003433500000000, -0.0002637100000000 ] - [ 0.0019547900000000, 0.0000459300000000, 0.0002178500000000 ] - [ 0.0000151700000000, 0.0000730200000000, 0.0005998400000000 ] - [ 0.0019547900000000, -0.0000459300000000, 0.0002178500000000 ] - [ 0.0000151700000000, -0.0000730200000000, 0.0005998400000000 ] - [ -0.0011807500000000, 0.0000000000000000, -0.0014567900000000 ] - [ 0.0021760400000000, 0.0000000000000000, 0.0003551700000000 ] - [ -0.0006264000000000, 0.0000000000000000, -0.0005848900000000 ] - [ -0.0003166500000000, 0.0000000000000000, -0.0005190800000000 ] - [ 0.0007000100000000, 0.0012193600000000, 0.0021672700000000 ] - [ 0.0002236600000000, -0.0002653000000000, -0.0010086600000000 ] - [ 0.0007000100000000, -0.0012193600000000, 0.0021672700000000 ] - [ 0.0002236600000000, 0.0002653000000000, -0.0010086600000000 ] - [ -0.0002325000000000, 0.0000000000000000, -0.0016238200000000 ] - [ -0.0008290400000000, 0.0000000000000000, 0.0005710600000000 ] - [ -0.0001771100000000, 0.0000000000000000, 0.0004398700000000 ] - [ -0.0006416200000000, 0.0000000000000000, 0.0006304100000000 ] - [ 0.0000563900000000, -0.0027517400000000, -0.0013996100000000 ] - [ -0.0002359100000000, -0.0003757600000000, -0.0001307300000000 ] - [ 0.0017860000000000, -0.0002208300000000, 0.0006180200000000 ] - [ -0.0004051000000000, -0.0006784900000000, -0.0002291700000000 ] - [ -0.0003033900000000, -0.0001467400000000, -0.0001960800000000 ] - [ 0.0002583400000000, -0.0024135400000000, 0.0026172100000000 ] - [ -0.0002299000000000, -0.0004766500000000, 0.0001115400000000 ] - [ 0.0000550900000000, -0.0005408500000000, 0.0002780600000000 ] - [ 0.0024753000000000, 0.0011488800000000, 0.0005299700000000 ] - [ -0.0006512400000000, -0.0003433500000000, -0.0002637100000000 ] - [ 0.0003708100000000, -0.0024701800000000, -0.0001836500000000 ] - [ -0.0001263800000000, 0.0011276800000000, 0.0002875200000000 ] - [ 0.0015228800000000, 0.0010002000000000, 0.0000479600000000 ] - [ -0.0005156000000000, 0.0004830800000000, -0.0001304500000000 ] - [ 0.0002288600000000, 0.0005477800000000, -0.0002449700000000 ] - [ -0.0003158200000000, 0.0004616900000000, -0.0001468200000000 ] - [ -0.0175290600000000, 0.0000000000000000, -0.0022146800000000 ] - [ 0.0014158900000000, 0.0000000000000000, -0.0003635700000000 ] - [ -0.0013222500000000, 0.0000000000000000, -0.0005487500000000 ] - [ 0.0009506000000000, 0.0000000000000000, -0.0003803600000000 ] - [ 0.0007352900000000, -0.0011033000000000, 0.0011840000000000 ] - [ 0.0008363800000000, 0.0011896700000000, -0.0000379400000000 ] - [ 0.0007352900000000, 0.0011033000000000, 0.0011840000000000 ] - [ 0.0008363800000000, -0.0011896700000000, -0.0000379400000000 ] - [ 0.0011786500000000, 0.0000000000000000, -0.0006700200000000 ] - [ 0.0011807500000000, 0.0000000000000000, 0.0012755200000000 ] - [ 0.0003760900000000, 0.0000000000000000, 0.0000228400000000 ] - [ 0.0003800700000000, 0.0000000000000000, 0.0006331200000000 ] - [ -0.0016257300000000, -0.0000441800000000, -0.0002374000000000 ] - [ 0.0007557100000000, 0.0000084600000000, -0.0004463500000000 ] - [ -0.0016257300000000, 0.0000441800000000, -0.0002374000000000 ] - [ 0.0007557100000000, -0.0000084600000000, -0.0004463500000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001713200000000, 0.0000000000000000, -0.0040945600000000 ] - [ -0.0002576400000000, 0.0000000000000000, 0.0003119000000000 ] - [ -0.0000703800000000, 0.0000000000000000, 0.0000431200000000 ] - [ -0.0000422900000000, 0.0000000000000000, 0.0003148400000000 ] - [ 0.0000746100000000, 0.0061361000000000, 0.0032759500000000 ] - [ 0.0000320200000000, -0.0013704800000000, -0.0008597700000000 ] - [ 0.0000746100000000, -0.0061361000000000, 0.0032759500000000 ] - [ 0.0000320200000000, 0.0013704800000000, -0.0008597700000000 ] - [ -0.0000516800000000, 0.0000000000000000, -0.0016364100000000 ] - [ 0.0000370300000000, 0.0000000000000000, 0.0073689800000000 ] - [ -0.0000164800000000, 0.0000000000000000, -0.0003044900000000 ] - [ -0.0000175700000000, 0.0000000000000000, -0.0000879500000000 ] - [ 0.0001685800000000, -0.0043328600000000, -0.0018205100000000 ] - [ -0.0001710300000000, 0.0002820800000000, 0.0002332500000000 ] - [ 0.0001685800000000, 0.0043328600000000, -0.0018205100000000 ] - [ -0.0001710300000000, -0.0002820800000000, 0.0002332500000000 ] - [ 0.0001762100000000, 0.0008657100000000, 0.0005754200000000 ] - [ -0.0003845900000000, -0.0014018500000000, -0.0022428300000000 ] - [ 0.0001014800000000, 0.0005398100000000, 0.0002717900000000 ] - [ -0.0001852600000000, 0.0004742100000000, 0.0001051700000000 ] - [ -0.0016678500000000, 0.0007677000000000, -0.0010279200000000 ] - [ 0.0005342000000000, 0.0003392600000000, -0.0001545000000000 ] - [ 0.0000773200000000, -0.0017219100000000, 0.0010080600000000 ] - [ 0.0003659300000000, 0.0006379200000000, -0.0002516500000000 ] - [ -0.0016429600000000, -0.0000230600000000, -0.0004022100000000 ] - [ 0.0003868600000000, -0.0005326800000000, -0.0002536500000000 ] - [ -0.0003569700000000, -0.0004677000000000, -0.0001382200000000 ] - [ 0.0001867000000000, -0.0005532700000000, -0.0002365700000000 ] - [ -0.0002445800000000, -0.0034768500000000, 0.0005684300000000 ] - [ 0.0002534200000000, 0.0001188900000000, 0.0000944300000000 ] - [ -0.0022343100000000, 0.0002394800000000, -0.0002061500000000 ] - [ 0.0007835500000000, -0.0013677200000000, 0.0006522200000000 ] - [ -0.0010936400000000, -0.0000764500000000, 0.0008744100000000 ] - [ 0.0008580100000000, -0.0000721100000000, 0.0005035500000000 ] - [ -0.0010936400000000, 0.0000764500000000, 0.0008744100000000 ] - [ 0.0008580100000000, 0.0000721100000000, 0.0005035500000000 ] - [ 0.0003033800000000, 0.0000000000000000, 0.0003431900000000 ] - [ -0.0031874900000000, 0.0000000000000000, -0.0013175700000000 ] - [ -0.0002462100000000, 0.0000000000000000, -0.0005165000000000 ] - [ -0.0005580000000000, 0.0000000000000000, -0.0005814900000000 ] - [ 0.0001700900000000, -0.0012142700000000, -0.0032626700000000 ] - [ 0.0006472700000000, 0.0002674600000000, -0.0000873700000000 ] - [ 0.0001700900000000, 0.0012142700000000, -0.0032626700000000 ] - [ 0.0006472700000000, -0.0002674600000000, -0.0000873700000000 ] - [ -0.0006440500000000, 0.0000000000000000, 0.0027402900000000 ] - [ -0.0000439900000000, 0.0000000000000000, 0.0005295400000000 ] - [ -0.0006952000000000, 0.0000000000000000, 0.0006649300000000 ] - [ -0.0002316700000000, 0.0000000000000000, 0.0004708200000000 ] - [ 0.0000773200000000, 0.0017219100000000, 0.0010080600000000 ] - [ 0.0003659300000000, -0.0006379200000000, -0.0002516500000000 ] - [ -0.0016678500000000, -0.0007677000000000, -0.0010279200000000 ] - [ 0.0005342000000000, -0.0003392600000000, -0.0001545000000000 ] - [ 0.0001762100000000, -0.0008657100000000, 0.0005754200000000 ] - [ -0.0003845900000000, 0.0014018500000000, -0.0022428300000000 ] - [ 0.0001014800000000, -0.0005398100000000, 0.0002717900000000 ] - [ -0.0001852600000000, -0.0004742100000000, 0.0001051700000000 ] - [ -0.0022343100000000, -0.0002394800000000, -0.0002061500000000 ] - [ 0.0007835500000000, 0.0013677200000000, 0.0006522200000000 ] - [ -0.0002445800000000, 0.0034768500000000, 0.0005684300000000 ] - [ 0.0002534200000000, -0.0001188900000000, 0.0000944300000000 ] - [ -0.0016429600000000, 0.0000230600000000, -0.0004022100000000 ] - [ 0.0003868600000000, 0.0005326800000000, -0.0002536500000000 ] - [ -0.0003569700000000, 0.0004677000000000, -0.0001382200000000 ] - [ 0.0001867000000000, 0.0005532700000000, -0.0002365700000000 ] - [ 0.0176780700000000, 0.0000000000000000, 0.0013883400000000 ] - [ -0.0011778100000000, 0.0000000000000000, -0.0004573500000000 ] - [ 0.0015559000000000, 0.0000000000000000, -0.0002734600000000 ] - [ -0.0007124800000000, 0.0000000000000000, -0.0004398200000000 ] - [ -0.0009742800000000, 0.0010956200000000, -0.0003580300000000 ] - [ -0.0010720800000000, -0.0011977000000000, 0.0008617600000000 ] - [ -0.0009742800000000, -0.0010956200000000, -0.0003580300000000 ] - [ -0.0010720800000000, 0.0011977000000000, 0.0008617600000000 ] - [ -0.0009424300000000, 0.0000000000000000, 0.0014812400000000 ] - [ -0.0009402600000000, 0.0000000000000000, -0.0004633500000000 ] - [ -0.0001410500000000, 0.0000000000000000, 0.0007968300000000 ] - [ -0.0001371200000000, 0.0000000000000000, 0.0001880200000000 ] - [ 0.0013875300000000, 0.0000467100000000, -0.0005823500000000 ] - [ -0.0009921700000000, -0.0000093400000000, -0.0003745900000000 ] - [ 0.0013875300000000, -0.0000467100000000, -0.0005823500000000 ] - [ -0.0009921700000000, 0.0000093400000000, -0.0003745900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000392200000000, -0.0088002300000000, 0.0001636300000000 ] - [ -0.0000354400000000, -0.0006209900000000, 0.0001890400000000 ] - [ -0.0000364200000000, 0.0022307800000000, 0.0001915400000000 ] - [ -0.0000359400000000, 0.0006017500000000, 0.0001897000000000 ] - [ -0.0007082000000000, 0.0052380300000000, 0.0029171800000000 ] - [ 0.0002663900000000, 0.0003214300000000, 0.0000504500000000 ] - [ 0.0008046400000000, 0.0052282900000000, -0.0033092000000000 ] - [ -0.0001959000000000, 0.0003167000000000, -0.0004294500000000 ] - [ -0.0000361900000000, -0.0008318300000000, -0.0001915900000000 ] - [ -0.0000365000000000, -0.0019542100000000, -0.0002103500000000 ] - [ -0.0000357500000000, 0.0007804800000000, -0.0001883700000000 ] - [ -0.0000359800000000, 0.0014733700000000, -0.0001870200000000 ] - [ 0.0013077900000000, 0.0070156700000000, 0.0085680200000000 ] - [ -0.0001031100000000, 0.0000529400000000, 0.0004088200000000 ] - [ -0.0012677400000000, 0.0070495500000000, -0.0082633200000000 ] - [ 0.0001749500000000, 0.0000505300000000, -0.0000310300000000 ] - [ -0.0001669900000000, 0.0009960100000000, 0.0003240900000000 ] - [ 0.0003278900000000, 0.0017489600000000, 0.0007326700000000 ] - [ 0.0000125900000000, 0.0000443000000000, 0.0000777400000000 ] - [ -0.0002005800000000, -0.0003677600000000, -0.0000930400000000 ] - [ 0.0003861000000000, 0.0015173700000000, -0.0001637200000000 ] - [ 0.0001673300000000, 0.0005262000000000, -0.0002226000000000 ] - [ 0.0001242200000000, -0.0030492900000000, 0.0025988200000000 ] - [ -0.0000145400000000, 0.0004554400000000, -0.0001538800000000 ] - [ -0.0002896500000000, 0.0042890200000000, -0.0000853700000000 ] - [ -0.0001343200000000, -0.0001491500000000, -0.0000528600000000 ] - [ -0.0001324200000000, -0.0018645000000000, -0.0006698600000000 ] - [ 0.0000027300000000, -0.0008630500000000, -0.0003273100000000 ] - [ 0.0003230500000000, -0.0023756100000000, 0.0003427000000000 ] - [ -0.0001570000000000, -0.0006177800000000, 0.0001226100000000 ] - [ 0.0006778900000000, -0.0011415700000000, 0.0007219800000000 ] - [ 0.0004446600000000, -0.0006791200000000, 0.0003897300000000 ] - [ 0.0006574500000000, 0.0015981300000000, -0.0022832500000000 ] - [ 0.0005914400000000, -0.0000129600000000, 0.0003650900000000 ] - [ 0.0001317400000000, 0.0017987300000000, 0.0033752600000000 ] - [ 0.0002817500000000, -0.0000123000000000, 0.0007382200000000 ] - [ -0.0004358000000000, 0.0002994500000000, -0.0005496500000000 ] - [ -0.0004333200000000, 0.0006694200000000, -0.0005470600000000 ] - [ -0.0004371200000000, -0.0002759200000000, -0.0005514100000000 ] - [ -0.0004359300000000, -0.0005206300000000, -0.0005529300000000 ] - [ 0.0005281800000000, -0.0007717800000000, -0.0024927100000000 ] - [ 0.0002804000000000, -0.0000438300000000, -0.0006471400000000 ] - [ 0.0003423400000000, -0.0007680600000000, 0.0013874500000000 ] - [ 0.0005935400000000, -0.0000425500000000, -0.0004561000000000 ] - [ -0.0004377900000000, 0.0018222900000000, 0.0005591200000000 ] - [ -0.0004369400000000, 0.0001510800000000, 0.0005514700000000 ] - [ -0.0004364700000000, -0.0006162300000000, 0.0005498600000000 ] - [ -0.0004365300000000, -0.0001476900000000, 0.0005516800000000 ] - [ 0.0000154200000000, -0.0040709100000000, -0.0029781400000000 ] - [ 0.0001433000000000, -0.0005627700000000, -0.0002307600000000 ] - [ -0.0002925700000000, 0.0005536700000000, -0.0002586500000000 ] - [ -0.0000380800000000, -0.0004897900000000, -0.0001614000000000 ] - [ 0.0000381300000000, -0.0000227800000000, 0.0000614400000000 ] - [ -0.0004554600000000, 0.0007206300000000, -0.0003368600000000 ] - [ -0.0001423700000000, -0.0009728900000000, 0.0003063100000000 ] - [ 0.0000719300000000, -0.0013843200000000, 0.0004767000000000 ] - [ -0.0004787700000000, -0.0001807700000000, -0.0003727000000000 ] - [ -0.0003152300000000, 0.0003353600000000, -0.0000057700000000 ] - [ -0.0002014200000000, -0.0013452700000000, 0.0000493100000000 ] - [ 0.0002873300000000, 0.0004023200000000, 0.0002630400000000 ] - [ 0.0001800800000000, 0.0053102600000000, -0.0002502600000000 ] - [ 0.0000046700000000, 0.0008682100000000, -0.0003316000000000 ] - [ 0.0000027600000000, -0.0008465100000000, 0.0002833100000000 ] - [ -0.0001315900000000, 0.0001534700000000, -0.0000572400000000 ] - [ 0.0001568100000000, -0.0224382700000000, -0.0002793000000000 ] - [ 0.0001187500000000, -0.0004271400000000, -0.0004097600000000 ] - [ 0.0001193900000000, 0.0026569200000000, -0.0004102600000000 ] - [ 0.0001188100000000, 0.0004098300000000, -0.0004102600000000 ] - [ -0.0012155600000000, 0.0004646900000000, -0.0004907200000000 ] - [ 0.0010719400000000, 0.0004026700000000, -0.0003973500000000 ] - [ 0.0009832300000000, 0.0004610600000000, 0.0013149600000000 ] - [ -0.0013155700000000, 0.0003992000000000, 0.0012217600000000 ] - [ 0.0001164400000000, -0.0012744200000000, 0.0004107300000000 ] - [ 0.0001201900000000, -0.0012744000000000, 0.0004102000000000 ] - [ 0.0001195900000000, 0.0010664200000000, 0.0004100900000000 ] - [ 0.0001176400000000, 0.0010664800000000, 0.0004096700000000 ] - [ -0.0001637500000000, 0.0001369900000000, 0.0003727900000000 ] - [ -0.0001101900000000, 0.0000017600000000, -0.0002604700000000 ] - [ -0.0000730600000000, 0.0001310000000000, -0.0011961300000000 ] - [ -0.0001280400000000, 0.0000003800000000, -0.0005603400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0013079200000000, 0.0000000000000000, 0.0131490400000000 ] - [ -0.0001959200000000, 0.0000000000000000, 0.0005532400000000 ] - [ -0.0000645700000000, 0.0000000000000000, 0.0010518500000000 ] - [ -0.0000323200000000, 0.0000000000000000, 0.0004405800000000 ] - [ -0.0004102500000000, 0.0028588800000000, 0.0014651900000000 ] - [ 0.0001761800000000, 0.0001089500000000, -0.0001170300000000 ] - [ -0.0004102500000000, -0.0028588800000000, 0.0014651900000000 ] - [ 0.0001761800000000, -0.0001089500000000, -0.0001170300000000 ] - [ 0.0002451900000000, 0.0000000000000000, 0.0004584600000000 ] - [ -0.0010514500000000, 0.0000000000000000, 0.0066977800000000 ] - [ -0.0000132200000000, 0.0000000000000000, -0.0002472400000000 ] - [ -0.0000694700000000, 0.0000000000000000, -0.0006240900000000 ] - [ 0.0006483400000000, 0.0077255800000000, -0.0031600200000000 ] - [ -0.0000431200000000, -0.0000501000000000, -0.0000965900000000 ] - [ 0.0006483400000000, -0.0077255800000000, -0.0031600200000000 ] - [ -0.0000431200000000, 0.0000501000000000, -0.0000965900000000 ] - [ -0.0002521700000000, 0.0004541600000000, -0.0000098300000000 ] - [ 0.0001262100000000, -0.0007109100000000, -0.0015714800000000 ] - [ -0.0000787600000000, 0.0005570900000000, 0.0001492500000000 ] - [ -0.0000080200000000, 0.0006469700000000, 0.0002297500000000 ] - [ 0.0007008700000000, -0.0009391500000000, 0.0038493500000000 ] - [ 0.0001550800000000, 0.0004560500000000, -0.0001305800000000 ] - [ 0.0000845200000000, 0.0028904600000000, -0.0002083900000000 ] - [ 0.0001380800000000, 0.0003830900000000, -0.0001014800000000 ] - [ 0.0004764300000000, -0.0024625800000000, 0.0003567700000000 ] - [ 0.0000734000000000, -0.0006095900000000, -0.0003022900000000 ] - [ -0.0000253100000000, -0.0007158900000000, -0.0003677700000000 ] - [ -0.0000366700000000, -0.0005817100000000, -0.0002482600000000 ] - [ 0.0000029200000000, -0.0016632600000000, 0.0004231700000000 ] - [ -0.0000166800000000, -0.0004757800000000, 0.0002274000000000 ] - [ -0.0002853700000000, -0.0001592200000000, 0.0002427400000000 ] - [ -0.0001376600000000, -0.0004110600000000, 0.0002263200000000 ] - [ 0.0003944200000000, -0.0010530700000000, 0.0033180200000000 ] - [ 0.0004304600000000, 0.0000303900000000, 0.0007394300000000 ] - [ 0.0003944200000000, 0.0010530700000000, 0.0033180200000000 ] - [ 0.0004304600000000, -0.0000303900000000, 0.0007394300000000 ] - [ -0.0009206300000000, 0.0000000000000000, -0.0009477700000000 ] - [ -0.0014234400000000, 0.0000000000000000, -0.0014317000000000 ] - [ -0.0004935400000000, 0.0000000000000000, -0.0005097900000000 ] - [ -0.0005028900000000, 0.0000000000000000, -0.0002689900000000 ] - [ 0.0006612700000000, -0.0003049000000000, -0.0013360400000000 ] - [ 0.0002719700000000, -0.0000033200000000, -0.0005796700000000 ] - [ 0.0006612700000000, 0.0003049000000000, -0.0013360400000000 ] - [ 0.0002719700000000, 0.0000033200000000, -0.0005796700000000 ] - [ -0.0003928900000000, 0.0000000000000000, -0.0053083700000000 ] - [ -0.0004198600000000, 0.0000000000000000, 0.0003417800000000 ] - [ -0.0004715500000000, 0.0000000000000000, -0.0000265000000000 ] - [ -0.0004813400000000, 0.0000000000000000, 0.0003744400000000 ] - [ 0.0000845200000000, -0.0028904600000000, -0.0002083900000000 ] - [ 0.0001380800000000, -0.0003830900000000, -0.0001014800000000 ] - [ 0.0007008700000000, 0.0009391500000000, 0.0038493500000000 ] - [ 0.0001550800000000, -0.0004560500000000, -0.0001305800000000 ] - [ -0.0002521700000000, -0.0004541600000000, -0.0000098300000000 ] - [ 0.0001262100000000, 0.0007109100000000, -0.0015714800000000 ] - [ -0.0000787600000000, -0.0005570900000000, 0.0001492500000000 ] - [ -0.0000080200000000, -0.0006469700000000, 0.0002297500000000 ] - [ -0.0002853700000000, 0.0001592200000000, 0.0002427400000000 ] - [ -0.0001376600000000, 0.0004110600000000, 0.0002263200000000 ] - [ 0.0000029200000000, 0.0016632600000000, 0.0004231700000000 ] - [ -0.0000166800000000, 0.0004757800000000, 0.0002274000000000 ] - [ 0.0004764300000000, 0.0024625800000000, 0.0003567700000000 ] - [ 0.0000734000000000, 0.0006095900000000, -0.0003022900000000 ] - [ -0.0000253100000000, 0.0007158900000000, -0.0003677700000000 ] - [ -0.0000366700000000, 0.0005817100000000, -0.0002482600000000 ] - [ -0.0016735300000000, 0.0000000000000000, -0.0241973400000000 ] - [ 0.0001659200000000, 0.0000000000000000, -0.0007506100000000 ] - [ -0.0000185100000000, 0.0000000000000000, -0.0012213300000000 ] - [ 0.0001486600000000, 0.0000000000000000, -0.0005688600000000 ] - [ 0.0006526900000000, -0.0009037000000000, -0.0002075000000000 ] - [ -0.0005689200000000, -0.0008098700000000, -0.0002370300000000 ] - [ 0.0006526900000000, 0.0009037000000000, -0.0002075000000000 ] - [ -0.0005689200000000, 0.0008098700000000, -0.0002370300000000 ] - [ -0.0007449000000000, 0.0000000000000000, 0.0019514800000000 ] - [ 0.0011906000000000, 0.0000000000000000, 0.0019507900000000 ] - [ -0.0001038800000000, 0.0000000000000000, 0.0007990800000000 ] - [ 0.0005060400000000, 0.0000000000000000, 0.0007987100000000 ] - [ -0.0002921700000000, -0.0007891200000000, 0.0013826600000000 ] - [ -0.0000829500000000, -0.0001504100000000, -0.0001684200000000 ] - [ -0.0002921700000000, 0.0007891200000000, 0.0013826600000000 ] - [ -0.0000829500000000, 0.0001504100000000, -0.0001684200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0013367900000000, 0.0000000000000000, -0.0126697700000000 ] - [ 0.0001238500000000, 0.0000000000000000, -0.0001760600000000 ] - [ -0.0000075200000000, 0.0000000000000000, -0.0006702700000000 ] - [ -0.0000397000000000, 0.0000000000000000, -0.0000604700000000 ] - [ 0.0004909600000000, -0.0028438700000000, -0.0018175900000000 ] - [ -0.0001043800000000, -0.0001071200000000, -0.0002587500000000 ] - [ 0.0004909600000000, 0.0028438700000000, -0.0018175900000000 ] - [ -0.0001043800000000, 0.0001071200000000, -0.0002587500000000 ] - [ -0.0003148200000000, 0.0000000000000000, -0.0008408000000000 ] - [ 0.0009465900000000, 0.0000000000000000, -0.0070743100000000 ] - [ -0.0000584600000000, 0.0000000000000000, -0.0001317400000000 ] - [ -0.0000024000000000, 0.0000000000000000, 0.0002414400000000 ] - [ -0.0005806200000000, -0.0077350500000000, 0.0035820200000000 ] - [ 0.0001143400000000, 0.0000490800000000, 0.0004755200000000 ] - [ -0.0005806200000000, 0.0077350500000000, 0.0035820200000000 ] - [ 0.0001143400000000, -0.0000490800000000, 0.0004755200000000 ] - [ 0.0001209600000000, 0.0005643600000000, 0.0003961000000000 ] - [ -0.0002478800000000, 0.0017353900000000, 0.0019622600000000 ] - [ -0.0000508100000000, 0.0004605800000000, 0.0002353100000000 ] - [ -0.0001202600000000, 0.0003712500000000, 0.0001561900000000 ] - [ -0.0006425100000000, 0.0018559400000000, -0.0043634600000000 ] - [ -0.0000260900000000, 0.0005616900000000, -0.0002546600000000 ] - [ 0.0000498700000000, -0.0018686700000000, -0.0001855300000000 ] - [ -0.0000087800000000, 0.0006328200000000, -0.0002828600000000 ] - [ -0.0005262400000000, 0.0013815500000000, -0.0005748700000000 ] - [ -0.0002024000000000, -0.0004077200000000, -0.0000821400000000 ] - [ -0.0001034700000000, -0.0003011800000000, -0.0000166900000000 ] - [ -0.0000923800000000, -0.0004347900000000, -0.0001363400000000 ] - [ 0.0001259600000000, 0.0006398200000000, -0.0000402300000000 ] - [ 0.0001453900000000, -0.0005414400000000, 0.0001568100000000 ] - [ 0.0004346200000000, -0.0008321900000000, 0.0001314500000000 ] - [ 0.0002656400000000, -0.0006049100000000, 0.0001570500000000 ] - [ 0.0004771600000000, 0.0010638400000000, -0.0022386300000000 ] - [ 0.0004431800000000, -0.0000301800000000, 0.0003635400000000 ] - [ 0.0004771600000000, -0.0010638400000000, -0.0022386300000000 ] - [ 0.0004431800000000, 0.0000301800000000, 0.0003635400000000 ] - [ 0.0000453800000000, 0.0000000000000000, -0.0001523600000000 ] - [ 0.0004539800000000, 0.0000000000000000, 0.0004064400000000 ] - [ -0.0003804400000000, 0.0000000000000000, -0.0005914700000000 ] - [ -0.0003707800000000, 0.0000000000000000, -0.0008316300000000 ] - [ 0.0002075500000000, 0.0003033600000000, 0.0002127300000000 ] - [ 0.0006015300000000, 0.0000033000000000, -0.0005257800000000 ] - [ 0.0002075500000000, -0.0003033600000000, 0.0002127300000000 ] - [ 0.0006015300000000, -0.0000033000000000, -0.0005257800000000 ] - [ -0.0004951500000000, 0.0000000000000000, 0.0064138900000000 ] - [ -0.0004532400000000, 0.0000000000000000, 0.0007618700000000 ] - [ -0.0004021000000000, 0.0000000000000000, 0.0011289600000000 ] - [ -0.0003922200000000, 0.0000000000000000, 0.0007281000000000 ] - [ 0.0000498700000000, 0.0018686700000000, -0.0001855300000000 ] - [ -0.0000087800000000, -0.0006328200000000, -0.0002828600000000 ] - [ -0.0006425100000000, -0.0018559400000000, -0.0043634600000000 ] - [ -0.0000260900000000, -0.0005616900000000, -0.0002546600000000 ] - [ 0.0001209600000000, -0.0005643600000000, 0.0003961000000000 ] - [ -0.0002478800000000, -0.0017353900000000, 0.0019622600000000 ] - [ -0.0000508100000000, -0.0004605800000000, 0.0002353100000000 ] - [ -0.0001202600000000, -0.0003712500000000, 0.0001561900000000 ] - [ 0.0004346200000000, 0.0008321900000000, 0.0001314500000000 ] - [ 0.0002656400000000, 0.0006049100000000, 0.0001570500000000 ] - [ 0.0001259600000000, -0.0006398200000000, -0.0000402300000000 ] - [ 0.0001453900000000, 0.0005414400000000, 0.0001568100000000 ] - [ -0.0005262400000000, -0.0013815500000000, -0.0005748700000000 ] - [ -0.0002024000000000, 0.0004077200000000, -0.0000821400000000 ] - [ -0.0001034700000000, 0.0003011800000000, -0.0000166900000000 ] - [ -0.0000923800000000, 0.0004347900000000, -0.0001363400000000 ] - [ 0.0019371800000000, 0.0000000000000000, 0.0231030100000000 ] - [ 0.0000722700000000, 0.0000000000000000, -0.0000710000000000 ] - [ 0.0002569300000000, 0.0000000000000000, 0.0003984800000000 ] - [ 0.0000893400000000, 0.0000000000000000, -0.0002521800000000 ] - [ -0.0008897300000000, 0.0009021300000000, 0.0010213500000000 ] - [ 0.0003309500000000, 0.0008094100000000, 0.0010526600000000 ] - [ -0.0008897300000000, -0.0009021300000000, 0.0010213500000000 ] - [ 0.0003309500000000, -0.0008094100000000, 0.0010526600000000 ] - [ 0.0009938800000000, 0.0000000000000000, -0.0011286000000000 ] - [ -0.0009603500000000, 0.0000000000000000, -0.0011293500000000 ] - [ 0.0003410900000000, 0.0000000000000000, 0.0000233200000000 ] - [ -0.0002673700000000, 0.0000000000000000, 0.0000228300000000 ] - [ 0.0000526700000000, 0.0007799000000000, -0.0021984400000000 ] - [ -0.0001548000000000, 0.0001496700000000, -0.0006511700000000 ] - [ 0.0000526700000000, -0.0007799000000000, -0.0021984400000000 ] - [ -0.0001548000000000, -0.0001496700000000, -0.0006511700000000 ]