# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c16393a2-c487-4418-9ede-b2a14bc6fa7d/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 PbCO3 / Pnma (62) / materials id 19893](https://mdr.nims.go.jp/datasets/5224e2a3-b359-445b-9760-85e2300a8b2e) ## 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: - [ 6.059916650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.164036810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.497748400000001 ] # c points: - symbol: C # 1 coordinates: [ 0.912150300000000, 0.250000000000000, 0.740262700000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.087849700000000, 0.750000000000000, 0.259737300000000 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.412150300000000, 0.250000000000000, 0.759737300000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.587849700000000, 0.750000000000000, 0.240262700000000 ] mass: 12.010700 - symbol: O # 5 coordinates: [ 0.409609610000000, 0.467379050000000, 0.683113960000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.590390390000000, 0.967379050000000, 0.316886040000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.909609610000000, 0.032620950000000, 0.816886040000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.090390390000000, 0.532620950000000, 0.183113960000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.596696370000000, 0.750000000000000, 0.087808560000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.403303630000000, 0.250000000000000, 0.912191440000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.096696370000000, 0.750000000000000, 0.412191440000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.903303630000000, 0.250000000000000, 0.587808560000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.590390390000000, 0.532620950000000, 0.316886040000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.409609610000000, 0.032620950000000, 0.683113960000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.090390390000000, 0.967379050000000, 0.183113960000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.909609610000000, 0.467379050000000, 0.816886040000000 ] mass: 15.999400 - symbol: Pb # 17 coordinates: [ 0.754138270000000, 0.250000000000000, 0.083103640000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.245861730000000, 0.750000000000000, 0.916896360000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.254138270000000, 0.250000000000000, 0.416896360000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.745861730000000, 0.750000000000000, 0.583103640000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.165018771339041, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.193646954271033, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.117678231094722 ] # c*unit_cell: lattice: - [ 6.059916650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.164036810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.497748400000001 ] # c points: - symbol: C # 1 coordinates: [ 0.912150300000000, 0.250000000000000, 0.740262700000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.087849700000000, 0.750000000000000, 0.259737300000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.412150300000000, 0.250000000000000, 0.759737300000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.587849700000000, 0.750000000000000, 0.240262700000000 ] mass: 12.010700 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.409609610000000, 0.467379050000000, 0.683113960000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.590390390000000, 0.967379050000000, 0.316886040000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.909609610000000, 0.032620950000000, 0.816886040000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.090390390000000, 0.532620950000000, 0.183113960000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.596696370000000, 0.750000000000000, 0.087808560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.403303630000000, 0.250000000000000, 0.912191440000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.096696370000000, 0.750000000000000, 0.412191440000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.903303630000000, 0.250000000000000, 0.587808560000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.590390390000000, 0.532620950000000, 0.316886040000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.409609610000000, 0.032620950000000, 0.683113960000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.090390390000000, 0.967379050000000, 0.183113960000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.909609610000000, 0.467379050000000, 0.816886040000000 ] mass: 15.999400 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.754138270000000, 0.250000000000000, 0.083103640000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.245861730000000, 0.750000000000000, 0.916896360000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.254138270000000, 0.250000000000000, 0.416896360000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.745861730000000, 0.750000000000000, 0.583103640000000 ] mass: 207.200000 reduced_to: 20supercell: lattice: - [ 12.119833300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.328073620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.497748400000001 ] # c points: - symbol: C # 1 coordinates: [ 0.456075150000000, 0.125000000000000, 0.740262700000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.956075150000000, 0.125000000000000, 0.740262700000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.456075150000000, 0.625000000000000, 0.740262700000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.956075150000000, 0.625000000000000, 0.740262700000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.043924850000000, 0.375000000000000, 0.259737300000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.543924850000000, 0.375000000000000, 0.259737300000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 7 coordinates: [ 0.043924850000000, 0.875000000000000, 0.259737300000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.543924850000000, 0.875000000000000, 0.259737300000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 9 coordinates: [ 0.206075150000000, 0.125000000000000, 0.759737300000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.706075150000000, 0.125000000000000, 0.759737300000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 11 coordinates: [ 0.206075150000000, 0.625000000000000, 0.759737300000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.706075150000000, 0.625000000000000, 0.759737300000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 13 coordinates: [ 0.293924850000000, 0.375000000000000, 0.240262700000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.793924850000000, 0.375000000000000, 0.240262700000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 15 coordinates: [ 0.293924850000000, 0.875000000000000, 0.240262700000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 16 coordinates: [ 0.793924850000000, 0.875000000000000, 0.240262700000000 ] mass: 12.010700 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.204804805000000, 0.233689525000000, 0.683113960000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.704804805000000, 0.233689525000000, 0.683113960000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.204804805000000, 0.733689525000000, 0.683113960000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.704804805000000, 0.733689525000000, 0.683113960000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.295195195000000, 0.483689525000000, 0.316886040000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.795195195000000, 0.483689525000000, 0.316886040000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.295195195000000, 0.983689525000000, 0.316886040000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.795195195000000, 0.983689525000000, 0.316886040000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.454804805000000, 0.016310475000000, 0.816886040000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.954804805000000, 0.016310475000000, 0.816886040000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.454804805000000, 0.516310475000000, 0.816886040000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.954804805000000, 0.516310475000000, 0.816886040000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.045195195000000, 0.266310475000000, 0.183113960000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.545195195000000, 0.266310475000000, 0.183113960000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.045195195000000, 0.766310475000000, 0.183113960000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.545195195000000, 0.766310475000000, 0.183113960000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.298348185000000, 0.375000000000000, 0.087808560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.798348185000000, 0.375000000000000, 0.087808560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.298348185000000, 0.875000000000000, 0.087808560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.798348185000000, 0.875000000000000, 0.087808560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.201651815000000, 0.125000000000000, 0.912191440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.701651815000000, 0.125000000000000, 0.912191440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.201651815000000, 0.625000000000000, 0.912191440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.701651815000000, 0.625000000000000, 0.912191440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.048348185000000, 0.375000000000000, 0.412191440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.548348185000000, 0.375000000000000, 0.412191440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.048348185000000, 0.875000000000000, 0.412191440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.548348185000000, 0.875000000000000, 0.412191440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.451651815000000, 0.125000000000000, 0.587808560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.951651815000000, 0.125000000000000, 0.587808560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.451651815000000, 0.625000000000000, 0.587808560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.951651815000000, 0.625000000000000, 0.587808560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.295195195000000, 0.266310475000000, 0.316886040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.795195195000000, 0.266310475000000, 0.316886040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.295195195000000, 0.766310475000000, 0.316886040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.795195195000000, 0.766310475000000, 0.316886040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.204804805000000, 0.016310475000000, 0.683113960000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.704804805000000, 0.016310475000000, 0.683113960000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.204804805000000, 0.516310475000000, 0.683113960000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.704804805000000, 0.516310475000000, 0.683113960000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.045195195000000, 0.483689525000000, 0.183113960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.545195195000000, 0.483689525000000, 0.183113960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.045195195000000, 0.983689525000000, 0.183113960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.545195195000000, 0.983689525000000, 0.183113960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.454804805000000, 0.233689525000000, 0.816886040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.954804805000000, 0.233689525000000, 0.816886040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.454804805000000, 0.733689525000000, 0.816886040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.954804805000000, 0.733689525000000, 0.816886040000000 ] mass: 15.999400 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.377069135000000, 0.125000000000000, 0.083103640000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.877069135000000, 0.125000000000000, 0.083103640000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.377069135000000, 0.625000000000000, 0.083103640000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 68 coordinates: [ 0.877069135000000, 0.625000000000000, 0.083103640000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 69 coordinates: [ 0.122930865000000, 0.375000000000000, 0.916896360000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.622930865000000, 0.375000000000000, 0.916896360000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 71 coordinates: [ 0.122930865000000, 0.875000000000000, 0.916896360000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 72 coordinates: [ 0.622930865000000, 0.875000000000000, 0.916896360000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 73 coordinates: [ 0.127069135000000, 0.125000000000000, 0.416896360000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.627069135000000, 0.125000000000000, 0.416896360000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.127069135000000, 0.625000000000000, 0.416896360000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.627069135000000, 0.625000000000000, 0.416896360000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.372930865000000, 0.375000000000000, 0.583103640000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 78 coordinates: [ 0.872930865000000, 0.375000000000000, 0.583103640000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 79 coordinates: [ 0.372930865000000, 0.875000000000000, 0.583103640000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 80 coordinates: [ 0.872930865000000, 0.875000000000000, 0.583103640000000 ] mass: 207.200000 reduced_to: 77born_effective_charge:- # 1 (C) - [ -0.077683540000000, 0.000000000000000, -0.125161180000000 ] - [ 0.000000000000000, 3.136931660000000, 0.000000000000000 ] - [ 0.042520870000000, 0.000000000000000, 3.146162090000000 ]- # 2 (C) - [ -0.077683540000000, 0.000000000000000, -0.125161180000000 ] - [ 0.000000000000000, 3.136931660000000, 0.000000000000000 ] - [ 0.042520870000000, 0.000000000000000, 3.146162090000000 ]- # 3 (C) - [ -0.077683540000000, 0.000000000000000, 0.125161180000000 ] - [ 0.000000000000000, 3.136931660000000, 0.000000000000000 ] - [ -0.042520870000000, 0.000000000000000, 3.146162090000000 ]- # 4 (C) - [ -0.077683540000000, 0.000000000000000, 0.125161180000000 ] - [ 0.000000000000000, 3.136931660000000, 0.000000000000000 ] - [ -0.042520870000000, 0.000000000000000, 3.146162090000000 ]- # 5 (O) - [ -0.985037420000000, -0.167361280000000, 0.091320060000000 ] - [ -0.241231600000000, -2.553294380000000, 0.281454670000000 ] - [ 0.192064400000000, 0.344895140000000, -2.086956920000000 ]- # 6 (O) - [ -0.985037420000000, 0.167361280000000, 0.091320060000000 ] - [ 0.241231600000000, -2.553294380000000, -0.281454670000000 ] - [ 0.192064400000000, -0.344895140000000, -2.086956920000000 ]- # 7 (O) - [ -0.985037420000000, 0.167361280000000, -0.091320060000000 ] - [ 0.241231600000000, -2.553294380000000, 0.281454670000000 ] - [ -0.192064400000000, 0.344895140000000, -2.086956920000000 ]- # 8 (O) - [ -0.985037420000000, -0.167361280000000, -0.091320060000000 ] - [ -0.241231600000000, -2.553294380000000, -0.281454670000000 ] - [ -0.192064400000000, -0.344895140000000, -2.086956920000000 ]- # 9 (O) - [ -1.042358580000000, 0.000000000000000, -0.368872110000000 ] - [ 0.000000000000000, -1.763388500000000, 0.000000000000000 ] - [ -0.353560590000000, 0.000000000000000, -2.690109460000000 ]- # 10 (O) - [ -1.042358580000000, 0.000000000000000, -0.368872110000000 ] - [ 0.000000000000000, -1.763388500000000, 0.000000000000000 ] - [ -0.353560590000000, 0.000000000000000, -2.690109460000000 ]- # 11 (O) - [ -1.042358580000000, 0.000000000000000, 0.368872110000000 ] - [ 0.000000000000000, -1.763388500000000, 0.000000000000000 ] - [ 0.353560590000000, 0.000000000000000, -2.690109460000000 ]- # 12 (O) - [ -1.042358580000000, 0.000000000000000, 0.368872110000000 ] - [ 0.000000000000000, -1.763388500000000, 0.000000000000000 ] - [ 0.353560590000000, 0.000000000000000, -2.690109460000000 ]- # 13 (O) - [ -0.985037420000000, -0.167361280000000, 0.091320060000000 ] - [ -0.241231600000000, -2.553294380000000, 0.281454670000000 ] - [ 0.192064400000000, 0.344895140000000, -2.086956920000000 ]- # 14 (O) - [ -0.985037420000000, 0.167361280000000, 0.091320060000000 ] - [ 0.241231600000000, -2.553294380000000, -0.281454670000000 ] - [ 0.192064400000000, -0.344895140000000, -2.086956920000000 ]- # 15 (O) - [ -0.985037420000000, 0.167361280000000, -0.091320060000000 ] - [ 0.241231600000000, -2.553294380000000, 0.281454670000000 ] - [ -0.192064400000000, 0.344895140000000, -2.086956920000000 ]- # 16 (O) - [ -0.985037420000000, -0.167361280000000, -0.091320060000000 ] - [ -0.241231600000000, -2.553294380000000, -0.281454670000000 ] - [ -0.192064400000000, -0.344895140000000, -2.086956920000000 ]- # 17 (Pb) - [ 3.090116960000000, 0.000000000000000, -0.174446890000000 ] - [ 0.000000000000000, 3.733045600000000, 0.000000000000000 ] - [ -0.009750330000000, 0.000000000000000, 3.717861210000000 ]- # 18 (Pb) - [ 3.090116960000000, 0.000000000000000, -0.174446890000000 ] - [ 0.000000000000000, 3.733045600000000, 0.000000000000000 ] - [ -0.009750330000000, 0.000000000000000, 3.717861210000000 ]- # 19 (Pb) - [ 3.090116960000000, 0.000000000000000, 0.174446890000000 ] - [ 0.000000000000000, 3.733045600000000, 0.000000000000000 ] - [ 0.009750330000000, 0.000000000000000, 3.717861210000000 ]- # 20 (Pb) - [ 3.090116960000000, 0.000000000000000, 0.174446890000000 ] - [ 0.000000000000000, 3.733045600000000, 0.000000000000000 ] - [ 0.009750330000000, 0.000000000000000, 3.717861210000000 ]dielectric_constant: - [ 3.367495030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.631278450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.623632110000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2349063800000000, 0.0000000000000000, -0.0051176600000000 ] - [ 0.0005425300000000, 0.0000000000000000, -0.0001848700000000 ] - [ -0.0000942100000000, 0.0000000000000000, -0.0001578800000000 ] - [ 0.0002133700000000, 0.0000000000000000, 0.0000684500000000 ] - [ -0.0003708700000000, 0.0000443500000000, 0.0000734300000000 ] - [ -0.0002723600000000, 0.0001463000000000, -0.0000213700000000 ] - [ -0.0003708700000000, -0.0000443500000000, 0.0000734300000000 ] - [ -0.0002723600000000, -0.0001463000000000, -0.0000213700000000 ] - [ 0.0046182500000000, 0.0000000000000000, -0.0006688500000000 ] - [ 0.0046693600000000, 0.0000000000000000, 0.0009651500000000 ] - [ 0.0003051000000000, 0.0000000000000000, 0.0003321400000000 ] - [ 0.0003068700000000, 0.0000000000000000, 0.0014453200000000 ] - [ 0.0001426400000000, 0.0002952900000000, -0.0003124500000000 ] - [ 0.0003703200000000, -0.0007275900000000, -0.0006742900000000 ] - [ 0.0001426400000000, -0.0002952900000000, -0.0003124500000000 ] - [ 0.0003703200000000, 0.0007275900000000, -0.0006742900000000 ] - [ -0.0002249700000000, 0.0001770100000000, 0.0000554200000000 ] - [ -0.0009281400000000, -0.0004107700000000, 0.0000656900000000 ] - [ 0.0002437000000000, -0.0000423200000000, -0.0001183000000000 ] - [ 0.0000258300000000, 0.0000182700000000, -0.0007723000000000 ] - [ 0.0000791800000000, -0.0005765600000000, 0.0001564800000000 ] - [ -0.0001490200000000, 0.0004874800000000, 0.0003744700000000 ] - [ 0.0005114900000000, 0.0002919200000000, -0.0000081400000000 ] - [ 0.0007029800000000, -0.0008837700000000, -0.0001908600000000 ] - [ 0.0765503300000000, 0.0016871700000000, -0.0007609000000000 ] - [ -0.0001283300000000, 0.0000955200000000, -0.0000096600000000 ] - [ -0.0003219800000000, 0.0000202600000000, -0.0000103500000000 ] - [ 0.0001140700000000, 0.0001215600000000, -0.0001495900000000 ] - [ 0.0000264100000000, 0.0001065100000000, -0.0000180800000000 ] - [ -0.0004730400000000, -0.0000165000000000, 0.0000471000000000 ] - [ 0.0001715900000000, 0.0001402100000000, 0.0001508800000000 ] - [ -0.0003788200000000, 0.0001550600000000, 0.0000841000000000 ] - [ 0.0004066700000000, -0.0002054600000000, -0.0006001900000000 ] - [ 0.0007562200000000, -0.0000490900000000, 0.0002127500000000 ] - [ 0.0004066700000000, 0.0002054600000000, -0.0006001900000000 ] - [ 0.0007562200000000, 0.0000490900000000, 0.0002127500000000 ] - [ -0.0001733000000000, 0.0000000000000000, 0.0011945900000000 ] - [ -0.0008856900000000, 0.0000000000000000, -0.0000700800000000 ] - [ 0.0000723400000000, 0.0000000000000000, 0.0004534300000000 ] - [ 0.0003118800000000, 0.0000000000000000, -0.0000427900000000 ] - [ 0.0000977400000000, 0.0000329700000000, 0.0006951500000000 ] - [ -0.0001038500000000, 0.0001322100000000, 0.0008094300000000 ] - [ 0.0000977400000000, -0.0000329700000000, 0.0006951500000000 ] - [ -0.0001038500000000, -0.0001322100000000, 0.0008094300000000 ] - [ 0.0768857500000000, 0.0000000000000000, 0.0079149100000000 ] - [ -0.0001537100000000, 0.0000000000000000, -0.0006044900000000 ] - [ -0.0003898100000000, 0.0000000000000000, -0.0004256700000000 ] - [ 0.0000149800000000, 0.0000000000000000, -0.0007863900000000 ] - [ 0.0005114900000000, -0.0002919200000000, -0.0000081400000000 ] - [ 0.0007029800000000, 0.0008837700000000, -0.0001908600000000 ] - [ 0.0000791800000000, 0.0005765600000000, 0.0001564800000000 ] - [ -0.0001490200000000, -0.0004874800000000, 0.0003744700000000 ] - [ -0.0002249700000000, -0.0001770100000000, 0.0000554200000000 ] - [ -0.0009281400000000, 0.0004107700000000, 0.0000656900000000 ] - [ 0.0002437000000000, 0.0000423200000000, -0.0001183000000000 ] - [ 0.0000258300000000, -0.0000182700000000, -0.0007723000000000 ] - [ 0.0001715900000000, -0.0001402100000000, 0.0001508800000000 ] - [ -0.0003788200000000, -0.0001550600000000, 0.0000841000000000 ] - [ 0.0000264100000000, -0.0001065100000000, -0.0000180800000000 ] - [ -0.0004730400000000, 0.0000165000000000, 0.0000471000000000 ] - [ 0.0765503300000000, -0.0016871700000000, -0.0007609000000000 ] - [ -0.0001283300000000, -0.0000955200000000, -0.0000096600000000 ] - [ -0.0003219800000000, -0.0000202600000000, -0.0000103500000000 ] - [ 0.0001140700000000, -0.0001215600000000, -0.0001495900000000 ] - [ -0.0007026000000000, 0.0000000000000000, -0.0031898400000000 ] - [ 0.0002882300000000, 0.0000000000000000, 0.0009867300000000 ] - [ 0.0005268500000000, 0.0000000000000000, 0.0000700000000000 ] - [ -0.0005316400000000, 0.0000000000000000, 0.0000479200000000 ] - [ -0.0004613800000000, -0.0006207800000000, -0.0005142100000000 ] - [ -0.0009522600000000, 0.0016578600000000, 0.0007997900000000 ] - [ -0.0004613800000000, 0.0006207800000000, -0.0005142100000000 ] - [ -0.0009522600000000, -0.0016578600000000, 0.0007997900000000 ] - [ -0.0003075100000000, 0.0000000000000000, 0.0008311100000000 ] - [ -0.0007534700000000, 0.0000000000000000, -0.0035342600000000 ] - [ -0.0004716700000000, 0.0000000000000000, -0.0000758200000000 ] - [ 0.0007370100000000, 0.0000000000000000, -0.0001761200000000 ] - [ -0.0005994000000000, -0.0033602200000000, 0.0013930700000000 ] - [ 0.0001039600000000, 0.0004574800000000, -0.0003945900000000 ] - [ -0.0005994000000000, 0.0033602200000000, 0.0013930700000000 ] - [ 0.0001039600000000, -0.0004574800000000, -0.0003945900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2350359400000000, 0.0000000000000000, 0.0046913700000000 ] - [ -0.0001067300000000, 0.0000000000000000, -0.0002704600000000 ] - [ 0.0005357300000000, 0.0000000000000000, -0.0002844300000000 ] - [ 0.0002244400000000, 0.0000000000000000, -0.0005277800000000 ] - [ -0.0000678500000000, -0.0000419000000000, 0.0003939000000000 ] - [ -0.0001671000000000, -0.0001616400000000, 0.0004932800000000 ] - [ -0.0000678500000000, 0.0000419000000000, 0.0003939000000000 ] - [ -0.0001671000000000, 0.0001616400000000, 0.0004932800000000 ] - [ -0.0042410900000000, 0.0000000000000000, 0.0011735500000000 ] - [ -0.0041903500000000, 0.0000000000000000, -0.0004762500000000 ] - [ 0.0001289400000000, 0.0000000000000000, 0.0001276100000000 ] - [ 0.0001303200000000, 0.0000000000000000, -0.0009898700000000 ] - [ -0.0005861800000000, -0.0002969800000000, -0.0001474800000000 ] - [ -0.0008094200000000, 0.0007315500000000, 0.0002105600000000 ] - [ -0.0005861800000000, 0.0002969800000000, -0.0001474800000000 ] - [ -0.0008094200000000, -0.0007315500000000, 0.0002105600000000 ] - [ 0.0002506200000000, -0.0003674400000000, -0.0000945300000000 ] - [ 0.0009613300000000, 0.0002167500000000, -0.0001032900000000 ] - [ -0.0002261600000000, -0.0001613900000000, 0.0000944900000000 ] - [ 0.0000053700000000, -0.0002184400000000, 0.0007442800000000 ] - [ -0.0001111500000000, 0.0003825200000000, -0.0001376200000000 ] - [ 0.0001250900000000, -0.0006960600000000, -0.0003479100000000 ] - [ -0.0005553300000000, -0.0005008400000000, 0.0000402400000000 ] - [ -0.0007272500000000, 0.0006822300000000, 0.0002196800000000 ] - [ -0.0764687700000000, -0.0002134200000000, 0.0000618700000000 ] - [ 0.0001549900000000, 0.0001145800000000, 0.0000335100000000 ] - [ 0.0003553300000000, 0.0002009000000000, 0.0000301300000000 ] - [ -0.0000863600000000, 0.0000869400000000, 0.0001721600000000 ] - [ -0.0000566100000000, 0.0000846300000000, -0.0000127100000000 ] - [ 0.0004604600000000, 0.0002182500000000, -0.0000664700000000 ] - [ -0.0002013300000000, 0.0000616500000000, -0.0001833300000000 ] - [ 0.0003549300000000, 0.0000428700000000, -0.0001216600000000 ] - [ -0.0003020700000000, 0.0002119100000000, -0.0005201600000000 ] - [ -0.0006370900000000, 0.0000461700000000, -0.0013266600000000 ] - [ -0.0003020700000000, -0.0002119100000000, -0.0005201600000000 ] - [ -0.0006370900000000, -0.0000461700000000, -0.0013266600000000 ] - [ 0.0000441200000000, 0.0000000000000000, -0.0000858500000000 ] - [ 0.0007794000000000, 0.0000000000000000, 0.0011834500000000 ] - [ -0.0001934900000000, 0.0000000000000000, 0.0006714300000000 ] - [ -0.0004296100000000, 0.0000000000000000, 0.0011608000000000 ] - [ 0.0000144600000000, -0.0000356500000000, 0.0004291700000000 ] - [ 0.0002278900000000, -0.0001225200000000, 0.0003048700000000 ] - [ 0.0000144600000000, 0.0000356500000000, 0.0004291700000000 ] - [ 0.0002278900000000, 0.0001225200000000, 0.0003048700000000 ] - [ -0.0768119700000000, 0.0000000000000000, -0.0076098600000000 ] - [ 0.0000353600000000, 0.0000000000000000, -0.0005067600000000 ] - [ 0.0002808700000000, 0.0000000000000000, -0.0006961800000000 ] - [ -0.0001355700000000, 0.0000000000000000, -0.0003206100000000 ] - [ -0.0005553300000000, 0.0005008400000000, 0.0000402400000000 ] - [ -0.0007272500000000, -0.0006822300000000, 0.0002196800000000 ] - [ -0.0001111500000000, -0.0003825200000000, -0.0001376200000000 ] - [ 0.0001250900000000, 0.0006960600000000, -0.0003479100000000 ] - [ 0.0002506200000000, 0.0003674400000000, -0.0000945300000000 ] - [ 0.0009613300000000, -0.0002167500000000, -0.0001032900000000 ] - [ -0.0002261600000000, 0.0001613900000000, 0.0000944900000000 ] - [ 0.0000053700000000, 0.0002184400000000, 0.0007442800000000 ] - [ -0.0002013300000000, -0.0000616500000000, -0.0001833300000000 ] - [ 0.0003549300000000, -0.0000428700000000, -0.0001216600000000 ] - [ -0.0000566100000000, -0.0000846300000000, -0.0000127100000000 ] - [ 0.0004604600000000, -0.0002182500000000, -0.0000664700000000 ] - [ -0.0764687700000000, 0.0002134200000000, 0.0000618700000000 ] - [ 0.0001549900000000, -0.0001145800000000, 0.0000335100000000 ] - [ 0.0003553300000000, -0.0002009000000000, 0.0000301300000000 ] - [ -0.0000863600000000, -0.0000869400000000, 0.0001721600000000 ] - [ 0.0009689600000000, 0.0000000000000000, 0.0033089200000000 ] - [ -0.0000882800000000, 0.0000000000000000, -0.0008184800000000 ] - [ -0.0003317900000000, 0.0000000000000000, 0.0000827200000000 ] - [ 0.0007259500000000, 0.0000000000000000, 0.0001099800000000 ] - [ 0.0002767900000000, 0.0006386300000000, 0.0003652000000000 ] - [ 0.0006905700000000, -0.0016343000000000, -0.0009442500000000 ] - [ 0.0002767900000000, -0.0006386300000000, 0.0003652000000000 ] - [ 0.0006905700000000, 0.0016343000000000, -0.0009442500000000 ] - [ 0.0005082700000000, 0.0000000000000000, -0.0010182200000000 ] - [ 0.0008769600000000, 0.0000000000000000, 0.0033175700000000 ] - [ 0.0006826900000000, 0.0000000000000000, -0.0000822700000000 ] - [ -0.0005601200000000, 0.0000000000000000, 0.0000169000000000 ] - [ 0.0004804000000000, 0.0033337300000000, -0.0012155500000000 ] - [ -0.0002900500000000, -0.0004470500000000, 0.0005496300000000 ] - [ 0.0004804000000000, -0.0033337300000000, -0.0012155500000000 ] - [ -0.0002900500000000, 0.0004470500000000, 0.0005496300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005702700000000, -0.6431753400000000, -0.0132746900000000 ] - [ 0.0002199600000000, -0.0014608200000000, -0.0002277800000000 ] - [ 0.0002177400000000, 0.0089042100000000, -0.0002343700000000 ] - [ 0.0002197500000000, 0.0012269000000000, -0.0002266600000000 ] - [ -0.0001769600000000, -0.0000904600000000, 0.0001179400000000 ] - [ -0.0000665200000000, 0.0008047100000000, -0.0000714900000000 ] - [ -0.0002624100000000, -0.0000850200000000, 0.0003415600000000 ] - [ -0.0003738700000000, 0.0008262200000000, 0.0005226800000000 ] - [ 0.0002330600000000, -0.0129303700000000, 0.0002236700000000 ] - [ 0.0002099600000000, -0.0129306200000000, 0.0002189100000000 ] - [ 0.0002212600000000, 0.0044980600000000, 0.0002361000000000 ] - [ 0.0002203600000000, 0.0044975400000000, 0.0002295200000000 ] - [ 0.0000768800000000, -0.0032378300000000, 0.0002596000000000 ] - [ -0.0009437500000000, 0.0001852300000000, 0.0032610000000000 ] - [ -0.0005169800000000, -0.0032090300000000, -0.0007354600000000 ] - [ 0.0005151400000000, 0.0002140300000000, -0.0037049700000000 ] - [ 0.0042842500000000, 0.0050844100000000, -0.0007202400000000 ] - [ -0.0042375600000000, 0.0053626900000000, -0.0005775800000000 ] - [ -0.0013920100000000, -0.0032346200000000, 0.0011738600000000 ] - [ 0.0010062000000000, -0.0037039500000000, -0.0007199800000000 ] - [ 0.0019421500000000, -0.0010832200000000, 0.0032795000000000 ] - [ 0.0001736000000000, -0.0012451000000000, -0.0008964300000000 ] - [ 0.0003594900000000, 0.0036894500000000, -0.0026204000000000 ] - [ -0.0001370700000000, 0.0009247700000000, 0.0009756800000000 ] - [ 0.0004556000000000, 0.2554735400000000, -0.0997811100000000 ] - [ -0.0000513400000000, 0.0010237300000000, -0.0000842500000000 ] - [ 0.0007304200000000, -0.0072914100000000, 0.0015440800000000 ] - [ 0.0000842900000000, -0.0007823000000000, 0.0001257100000000 ] - [ 0.0000447400000000, 0.0004346100000000, -0.0001840000000000 ] - [ 0.0005184500000000, 0.0007185700000000, -0.0021460800000000 ] - [ -0.0001740400000000, -0.0001695400000000, 0.0001567100000000 ] - [ -0.0008002800000000, -0.0013362400000000, 0.0011395800000000 ] - [ -0.0000957500000000, 0.0015494800000000, -0.0014986600000000 ] - [ -0.0030687200000000, 0.0001845300000000, -0.0045919600000000 ] - [ 0.0002099900000000, 0.0015390800000000, 0.0003947800000000 ] - [ 0.0031882800000000, 0.0001818000000000, 0.0034730200000000 ] - [ -0.0000644900000000, 0.0033094100000000, 0.0005562800000000 ] - [ -0.0000607400000000, 0.0040635700000000, 0.0005588900000000 ] - [ -0.0000573100000000, -0.0011079400000000, 0.0005506000000000 ] - [ -0.0000595300000000, -0.0064663000000000, 0.0005541400000000 ] - [ -0.0000749800000000, 0.0000228900000000, 0.0007515400000000 ] - [ -0.0013613300000000, 0.0005920300000000, 0.0007009400000000 ] - [ 0.0001967100000000, 0.0000214800000000, 0.0003608300000000 ] - [ 0.0014654400000000, 0.0005712500000000, 0.0004182400000000 ] - [ -0.0000268100000000, 0.0839316000000000, 0.0003545600000000 ] - [ -0.0000559700000000, 0.0005257200000000, -0.0005584200000000 ] - [ -0.0000667500000000, -0.0045162000000000, -0.0005554600000000 ] - [ -0.0000553600000000, -0.0005147600000000, -0.0005567000000000 ] - [ -0.0003830700000000, 0.0039192100000000, 0.0026568800000000 ] - [ 0.0001338200000000, 0.0011653100000000, -0.0009638600000000 ] - [ -0.0019556200000000, -0.0008781700000000, -0.0032202100000000 ] - [ -0.0002043400000000, -0.0010572200000000, 0.0009285800000000 ] - [ -0.0042597700000000, 0.0052779300000000, 0.0006995200000000 ] - [ 0.0042659300000000, 0.0055668300000000, 0.0005645300000000 ] - [ 0.0014315400000000, -0.0030392200000000, -0.0012101700000000 ] - [ -0.0009813200000000, -0.0034927100000000, 0.0006871200000000 ] - [ 0.0001515700000000, -0.0003726600000000, -0.0001828000000000 ] - [ 0.0007661700000000, -0.0015296600000000, -0.0011734900000000 ] - [ -0.0000676400000000, 0.0002258100000000, 0.0001575200000000 ] - [ -0.0005514900000000, 0.0004957000000000, 0.0021275600000000 ] - [ -0.0006419600000000, 0.2740441600000000, 0.1120457500000000 ] - [ 0.0000849800000000, 0.0008165000000000, 0.0001102600000000 ] - [ -0.0007016400000000, -0.0075120000000000, -0.0015119400000000 ] - [ -0.0000503600000000, -0.0009926900000000, -0.0001007200000000 ] - [ 0.0000748100000000, -0.0278174500000000, 0.0001380900000000 ] - [ 0.0000888100000000, -0.0021462300000000, 0.0000834700000000 ] - [ 0.0001040700000000, 0.0049100100000000, 0.0000799600000000 ] - [ 0.0000899700000000, 0.0021928400000000, 0.0000787300000000 ] - [ -0.0023031600000000, 0.0005051400000000, 0.0004885500000000 ] - [ 0.0178148500000000, 0.0151182400000000, 0.0081504500000000 ] - [ 0.0020925300000000, 0.0005111700000000, -0.0006454500000000 ] - [ -0.0179530400000000, 0.0150777500000000, -0.0082458900000000 ] - [ 0.0000946400000000, -0.0020557600000000, -0.0000797100000000 ] - [ 0.0000384100000000, -0.0043043600000000, -0.0000414700000000 ] - [ 0.0000851900000000, 0.0021239900000000, -0.0000805800000000 ] - [ 0.0001054000000000, 0.0035060200000000, -0.0000852300000000 ] - [ -0.0114910900000000, 0.0187454600000000, -0.0234035600000000 ] - [ 0.0009734700000000, 0.0003171200000000, 0.0000116700000000 ] - [ 0.0111395400000000, 0.0185647800000000, 0.0232785500000000 ] - [ -0.0011746700000000, 0.0003237600000000, 0.0001446300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0038802300000000, 0.0000000000000000, -0.6332630200000000 ] - [ 0.0002631600000000, 0.0000000000000000, -0.0008768800000000 ] - [ 0.0002828600000000, 0.0000000000000000, -0.0060316800000000 ] - [ 0.0005170600000000, 0.0000000000000000, -0.0005304400000000 ] - [ -0.0003791900000000, -0.0001105600000000, 0.0006131300000000 ] - [ -0.0004771300000000, -0.0002871500000000, 0.0064015300000000 ] - [ -0.0003791900000000, 0.0001105600000000, 0.0006131300000000 ] - [ -0.0004771300000000, 0.0002871500000000, 0.0064015300000000 ] - [ -0.0004870900000000, 0.0000000000000000, -0.0100244700000000 ] - [ 0.0011296500000000, 0.0000000000000000, -0.0100301400000000 ] - [ -0.0009950800000000, 0.0000000000000000, -0.0022265000000000 ] - [ 0.0001168200000000, 0.0000000000000000, -0.0022219600000000 ] - [ -0.0001347200000000, -0.0004728600000000, 0.0016941600000000 ] - [ 0.0002273600000000, -0.0034796200000000, 0.0046490800000000 ] - [ -0.0001347200000000, 0.0004728600000000, 0.0016941600000000 ] - [ 0.0002273600000000, 0.0034796200000000, 0.0046490800000000 ] - [ -0.0016040400000000, -0.0004660100000000, 0.0034726000000000 ] - [ 0.0014923500000000, -0.0003025600000000, 0.0041605800000000 ] - [ -0.0016370300000000, -0.0014698300000000, 0.0012718300000000 ] - [ -0.0001288600000000, -0.0002928000000000, 0.0016777700000000 ] - [ 0.0002208300000000, -0.0011464600000000, -0.0003268300000000 ] - [ -0.0000479300000000, 0.0010430000000000, -0.0005390300000000 ] - [ 0.0006441800000000, -0.0005558400000000, -0.0030477600000000 ] - [ 0.0035807700000000, -0.0052469400000000, -0.0031677700000000 ] - [ -0.0006862400000000, -0.1076057400000000, 0.1470749200000000 ] - [ 0.0001471800000000, -0.0000451000000000, 0.0002250600000000 ] - [ 0.0013702100000000, -0.0016283500000000, 0.0030033300000000 ] - [ 0.0000170900000000, 0.0000224600000000, 0.0002475100000000 ] - [ 0.0000917900000000, 0.0000719600000000, -0.0002665300000000 ] - [ -0.0020929100000000, -0.0003559000000000, -0.0041100900000000 ] - [ -0.0000038000000000, 0.0000104800000000, -0.0002062900000000 ] - [ 0.0005238700000000, -0.0014839900000000, -0.0031801000000000 ] - [ 0.0010820000000000, -0.0007997500000000, -0.0026146200000000 ] - [ -0.0021180400000000, 0.0006803800000000, -0.0050124800000000 ] - [ 0.0010820000000000, 0.0007997500000000, -0.0026146200000000 ] - [ -0.0021180400000000, -0.0006803800000000, -0.0050124800000000 ] - [ 0.0036432500000000, 0.0000000000000000, 0.0048676700000000 ] - [ -0.0045628100000000, 0.0000000000000000, 0.0046669200000000 ] - [ 0.0004332700000000, 0.0000000000000000, 0.0021826700000000 ] - [ -0.0013993900000000, 0.0000000000000000, 0.0017644400000000 ] - [ 0.0001392600000000, 0.0000872700000000, 0.0003171000000000 ] - [ 0.0004556800000000, 0.0028544200000000, -0.0044733800000000 ] - [ 0.0001392600000000, -0.0000872700000000, 0.0003171000000000 ] - [ 0.0004556800000000, -0.0028544200000000, -0.0044733800000000 ] - [ 0.0112111300000000, 0.0000000000000000, 0.3131556000000000 ] - [ 0.0000153300000000, 0.0000000000000000, -0.0001203000000000 ] - [ 0.0016376700000000, 0.0000000000000000, 0.0022730000000000 ] - [ -0.0000737500000000, 0.0000000000000000, -0.0003764300000000 ] - [ 0.0006441800000000, 0.0005558400000000, -0.0030477600000000 ] - [ 0.0035807700000000, 0.0052469400000000, -0.0031677700000000 ] - [ 0.0002208300000000, 0.0011464600000000, -0.0003268300000000 ] - [ -0.0000479300000000, -0.0010430000000000, -0.0005390300000000 ] - [ -0.0016040400000000, 0.0004660100000000, 0.0034726000000000 ] - [ 0.0014923500000000, 0.0003025600000000, 0.0041605800000000 ] - [ -0.0016370300000000, 0.0014698300000000, 0.0012718300000000 ] - [ -0.0001288600000000, 0.0002928000000000, 0.0016777700000000 ] - [ -0.0000038000000000, -0.0000104800000000, -0.0002062900000000 ] - [ 0.0005238700000000, 0.0014839900000000, -0.0031801000000000 ] - [ 0.0000917900000000, -0.0000719600000000, -0.0002665300000000 ] - [ -0.0020929100000000, 0.0003559000000000, -0.0041100900000000 ] - [ -0.0006862400000000, 0.1076057400000000, 0.1470749200000000 ] - [ 0.0001471800000000, 0.0000451000000000, 0.0002250600000000 ] - [ 0.0013702100000000, 0.0016283500000000, 0.0030033300000000 ] - [ 0.0000170900000000, -0.0000224600000000, 0.0002475100000000 ] - [ -0.0105219100000000, 0.0000000000000000, 0.0335311800000000 ] - [ 0.0000186800000000, 0.0000000000000000, 0.0020624100000000 ] - [ 0.0000999500000000, 0.0000000000000000, 0.0008969900000000 ] - [ 0.0006860300000000, 0.0000000000000000, 0.0010151100000000 ] - [ -0.0013482800000000, 0.0010350200000000, -0.0009561100000000 ] - [ 0.0098626300000000, 0.0079379300000000, 0.0055527900000000 ] - [ -0.0013482800000000, -0.0010350200000000, -0.0009561100000000 ] - [ 0.0098626300000000, -0.0079379300000000, 0.0055527900000000 ] - [ 0.0018166700000000, 0.0000000000000000, 0.0013148800000000 ] - [ -0.0247737400000000, 0.0000000000000000, 0.0208574700000000 ] - [ -0.0000715700000000, 0.0000000000000000, 0.0007327600000000 ] - [ -0.0005515600000000, 0.0000000000000000, -0.0007633300000000 ] - [ 0.0039410900000000, -0.0212941100000000, -0.0129834000000000 ] - [ -0.0004153100000000, -0.0008646700000000, -0.0009049600000000 ] - [ 0.0039410900000000, 0.0212941100000000, -0.0129834000000000 ] - [ -0.0004153100000000, 0.0008646700000000, -0.0009049600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0059765600000000, 0.0000000000000000, 0.6589004700000000 ] - [ 0.0001762300000000, 0.0000000000000000, 0.0004253500000000 ] - [ 0.0001557000000000, 0.0000000000000000, 0.0056029000000000 ] - [ -0.0000783000000000, 0.0000000000000000, 0.0000753700000000 ] - [ -0.0000596400000000, 0.0001130200000000, -0.0001527100000000 ] - [ 0.0000366600000000, 0.0003059500000000, -0.0059755700000000 ] - [ -0.0000596400000000, -0.0001130200000000, -0.0001527100000000 ] - [ 0.0000366600000000, -0.0003059500000000, -0.0059755700000000 ] - [ 0.0009539900000000, 0.0000000000000000, 0.0104940400000000 ] - [ -0.0007113300000000, 0.0000000000000000, 0.0104894500000000 ] - [ 0.0014392700000000, 0.0000000000000000, 0.0027004500000000 ] - [ 0.0003228600000000, 0.0000000000000000, 0.0027062600000000 ] - [ -0.0003007000000000, 0.0005212500000000, -0.0021782800000000 ] - [ -0.0006578200000000, 0.0034882100000000, -0.0051421800000000 ] - [ -0.0003007000000000, -0.0005212500000000, -0.0021782800000000 ] - [ -0.0006578200000000, -0.0034882100000000, -0.0051421800000000 ] - [ 0.0016248900000000, 0.0002543400000000, -0.0035117400000000 ] - [ -0.0014548900000000, 0.0000888300000000, -0.0041960600000000 ] - [ 0.0016735500000000, 0.0012790000000000, -0.0013073100000000 ] - [ 0.0001571200000000, 0.0000868800000000, -0.0017210600000000 ] - [ -0.0002512400000000, 0.0009200700000000, 0.0003489900000000 ] - [ 0.0000161300000000, -0.0012421400000000, 0.0005754800000000 ] - [ -0.0006578700000000, 0.0003990600000000, 0.0030590700000000 ] - [ -0.0036137000000000, 0.0050576200000000, 0.0032102600000000 ] - [ 0.0006559100000000, 0.1017802400000000, -0.1448505700000000 ] - [ -0.0001148300000000, 0.0002572700000000, -0.0002012000000000 ] - [ -0.0013584500000000, 0.0018616200000000, -0.0029965600000000 ] - [ 0.0000164300000000, 0.0001892200000000, -0.0002246200000000 ] - [ -0.0001149000000000, 0.0001309700000000, 0.0002410900000000 ] - [ 0.0020549800000000, 0.0005430600000000, 0.0040991800000000 ] - [ -0.0000200700000000, 0.0001973300000000, 0.0001814800000000 ] - [ -0.0005627000000000, 0.0017053100000000, 0.0031736300000000 ] - [ -0.0009682200000000, 0.0007847800000000, 0.0015245300000000 ] - [ 0.0022563800000000, -0.0006849200000000, 0.0039350100000000 ] - [ -0.0009682200000000, -0.0007847800000000, 0.0015245300000000 ] - [ 0.0022563800000000, 0.0006849200000000, 0.0039350100000000 ] - [ -0.0037612600000000, 0.0000000000000000, -0.0037440800000000 ] - [ 0.0044438600000000, 0.0000000000000000, -0.0035598600000000 ] - [ -0.0005485400000000, 0.0000000000000000, -0.0010729000000000 ] - [ 0.0012940500000000, 0.0000000000000000, -0.0006678700000000 ] - [ -0.0000176400000000, -0.0000896500000000, 0.0007953000000000 ] - [ -0.0003413000000000, -0.0028681200000000, 0.0056091500000000 ] - [ -0.0000176400000000, 0.0000896500000000, 0.0007953000000000 ] - [ -0.0003413000000000, 0.0028681200000000, 0.0056091500000000 ] - [ -0.0126575700000000, 0.0000000000000000, -0.3449611900000000 ] - [ -0.0001246300000000, 0.0000000000000000, -0.0009972700000000 ] - [ -0.0017641600000000, 0.0000000000000000, -0.0033987500000000 ] - [ -0.0000377200000000, 0.0000000000000000, -0.0007337000000000 ] - [ -0.0006578700000000, -0.0003990600000000, 0.0030590700000000 ] - [ -0.0036137000000000, -0.0050576200000000, 0.0032102600000000 ] - [ -0.0002512400000000, -0.0009200700000000, 0.0003489900000000 ] - [ 0.0000161300000000, 0.0012421400000000, 0.0005754800000000 ] - [ 0.0016248900000000, -0.0002543400000000, -0.0035117400000000 ] - [ -0.0014548900000000, -0.0000888300000000, -0.0041960600000000 ] - [ 0.0016735500000000, -0.0012790000000000, -0.0013073100000000 ] - [ 0.0001571200000000, -0.0000868800000000, -0.0017210600000000 ] - [ -0.0000200700000000, -0.0001973300000000, 0.0001814800000000 ] - [ -0.0005627000000000, -0.0017053100000000, 0.0031736300000000 ] - [ -0.0001149000000000, -0.0001309700000000, 0.0002410900000000 ] - [ 0.0020549800000000, -0.0005430600000000, 0.0040991800000000 ] - [ 0.0006559100000000, -0.1017802400000000, -0.1448505700000000 ] - [ -0.0001148300000000, -0.0002572700000000, -0.0002012000000000 ] - [ -0.0013584500000000, -0.0018616200000000, -0.0029965600000000 ] - [ 0.0000164300000000, -0.0001892200000000, -0.0002246200000000 ] - [ 0.0105513800000000, 0.0000000000000000, -0.0330539800000000 ] - [ 0.0001606500000000, 0.0000000000000000, -0.0019068400000000 ] - [ 0.0001050800000000, 0.0000000000000000, -0.0007585600000000 ] - [ -0.0005112400000000, 0.0000000000000000, -0.0008659200000000 ] - [ 0.0011474000000000, -0.0010344000000000, 0.0007941700000000 ] - [ -0.0100941400000000, -0.0079473500000000, -0.0057642800000000 ] - [ 0.0011474000000000, 0.0010344000000000, 0.0007941700000000 ] - [ -0.0100941400000000, 0.0079473500000000, -0.0057642800000000 ] - [ -0.0016578400000000, 0.0000000000000000, -0.0014734000000000 ] - [ 0.0251340400000000, 0.0000000000000000, -0.0211757400000000 ] - [ 0.0002530800000000, 0.0000000000000000, -0.0008895200000000 ] - [ 0.0007604100000000, 0.0000000000000000, 0.0006142300000000 ] - [ -0.0042028500000000, 0.0215094700000000, 0.0132298000000000 ] - [ 0.0002142600000000, 0.0008658600000000, 0.0010705400000000 ] - [ -0.0042028500000000, -0.0215094700000000, 0.0132298000000000 ] - [ 0.0002142600000000, -0.0008658600000000, 0.0010705400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000131000000000, 0.0043036700000000, -0.0018584100000000 ] - [ -0.0007250000000000, -0.0042184700000000, 0.0012367500000000 ] - [ 0.0004556800000000, -0.0014231200000000, -0.0018907300000000 ] - [ 0.0002332400000000, 0.0009904000000000, -0.0003766100000000 ] - [ 0.0003156300000000, -0.0003631100000000, 0.0008929700000000 ] - [ 0.0004970700000000, 0.0001378900000000, 0.0038441100000000 ] - [ -0.0001214200000000, -0.0019442400000000, 0.0004702600000000 ] - [ -0.0003588600000000, -0.0001881100000000, 0.0001959900000000 ] - [ 0.0767028300000000, 0.0003662600000000, 0.0003877600000000 ] - [ 0.0000788000000000, 0.0000734400000000, 0.0000984300000000 ] - [ -0.0001209200000000, -0.0007252900000000, -0.0011313700000000 ] - [ 0.0003193600000000, -0.0000678500000000, 0.0002272000000000 ] - [ -0.0006857500000000, 0.0005435400000000, 0.0018501900000000 ] - [ -0.0001777200000000, 0.0000540800000000, -0.0003355300000000 ] - [ -0.0005856500000000, -0.0007820400000000, -0.0007611500000000 ] - [ -0.0000322200000000, -0.0001607600000000, -0.0002374500000000 ] - [ -0.0456916100000000, -0.0036124600000000, 0.0054794500000000 ] - [ 0.0007686200000000, -0.0001106600000000, -0.0000622600000000 ] - [ -0.0000762100000000, -0.0000969600000000, 0.0002592300000000 ] - [ 0.0003672400000000, 0.0000819100000000, -0.0000392700000000 ] - [ -0.0014353800000000, -0.0000666800000000, -0.0019434600000000 ] - [ 0.0004809700000000, -0.0002725600000000, 0.0001113300000000 ] - [ -0.0014255700000000, 0.0009254600000000, 0.0005256900000000 ] - [ 0.0004810800000000, -0.0000702100000000, -0.0001522300000000 ] - [ -0.0006540200000000, -0.0019422200000000, 0.0010551800000000 ] - [ -0.0006319200000000, 0.0018783600000000, -0.0008184700000000 ] - [ 0.0005397200000000, 0.0013110900000000, 0.0015486600000000 ] - [ 0.0005416100000000, -0.0006457500000000, 0.0003879400000000 ] - [ 0.0007779900000000, -0.0000298800000000, 0.0000180400000000 ] - [ -0.0004614800000000, -0.0011072200000000, -0.0012058800000000 ] - [ -0.0004653200000000, 0.0009296300000000, 0.0006503300000000 ] - [ 0.0000570700000000, 0.0002672700000000, -0.0000019400000000 ] - [ -0.0014050500000000, 0.0001151400000000, -0.0026940600000000 ] - [ 0.0006432400000000, -0.0000713600000000, -0.0002767900000000 ] - [ -0.0000933800000000, 0.0002050600000000, -0.0003260900000000 ] - [ 0.0004315200000000, 0.0000896400000000, -0.0004248900000000 ] - [ -0.0247493700000000, 0.0000997100000000, -0.0019652200000000 ] - [ 0.0005243800000000, -0.0000671800000000, 0.0007912800000000 ] - [ -0.0007929400000000, -0.0013812300000000, 0.0012093000000000 ] - [ 0.0003493100000000, 0.0001149300000000, 0.0006697800000000 ] - [ -0.0000902600000000, 0.0000954100000000, 0.0005886100000000 ] - [ 0.0029953300000000, -0.0002106500000000, -0.0034428900000000 ] - [ 0.0004690200000000, 0.0009189600000000, 0.0004265200000000 ] - [ -0.0001433000000000, 0.0000117300000000, 0.0006983700000000 ] - [ 0.0023102200000000, -0.0014979200000000, -0.0002203000000000 ] - [ 0.0016041100000000, 0.0011280900000000, -0.0007770900000000 ] - [ 0.0010587900000000, 0.0030686000000000, 0.0002151400000000 ] - [ -0.0001379100000000, -0.0002409500000000, -0.0003751700000000 ] - [ -0.0008098100000000, 0.0000111900000000, -0.0013216200000000 ] - [ 0.0005940000000000, 0.0001086000000000, 0.0000031100000000 ] - [ -0.0002193200000000, 0.0005357900000000, 0.0000581600000000 ] - [ 0.0003335400000000, 0.0003189700000000, -0.0000564100000000 ] - [ -0.0253443200000000, 0.0002136500000000, 0.0005340000000000 ] - [ 0.0004350200000000, -0.0000060400000000, 0.0000165300000000 ] - [ -0.0014388100000000, 0.0008892300000000, 0.0003517900000000 ] - [ 0.0006102900000000, 0.0000433000000000, -0.0001547300000000 ] - [ 0.0009565300000000, -0.0013625000000000, -0.0018684200000000 ] - [ -0.0001199600000000, 0.0006753100000000, -0.0009110700000000 ] - [ 0.0009625000000000, 0.0018608000000000, 0.0013678100000000 ] - [ -0.0001224800000000, 0.0000462100000000, -0.0001093800000000 ] - [ 0.0029929700000000, -0.0017810600000000, 0.0008883500000000 ] - [ 0.0029245800000000, 0.0012037300000000, -0.0008388500000000 ] - [ -0.0002115400000000, 0.0012131500000000, 0.0008722100000000 ] - [ -0.0001989500000000, -0.0006462700000000, -0.0002396100000000 ] - [ 0.0016120700000000, 0.0014843300000000, -0.0008149400000000 ] - [ -0.0013961700000000, -0.0004730700000000, 0.0005684500000000 ] - [ 0.0010534800000000, -0.0006717900000000, -0.0002277700000000 ] - [ -0.0010200000000000, 0.0004584500000000, -0.0000193200000000 ] - [ 0.0045582400000000, 0.0013441600000000, 0.0009917300000000 ] - [ -0.0020625000000000, -0.0002339500000000, -0.0004162800000000 ] - [ 0.0004408600000000, 0.0006883400000000, -0.0010027900000000 ] - [ -0.0011061500000000, 0.0000119600000000, -0.0003935400000000 ] - [ 0.0039169900000000, -0.0015391800000000, -0.0022428900000000 ] - [ -0.0016626200000000, 0.0007637600000000, 0.0004907700000000 ] - [ 0.0015713000000000, 0.0002869900000000, 0.0004723800000000 ] - [ -0.0014175000000000, -0.0007775800000000, 0.0002669600000000 ] - [ 0.0042894400000000, -0.0015967500000000, 0.0013053100000000 ] - [ -0.0024622400000000, 0.0011069300000000, -0.0004065300000000 ] - [ 0.0014842600000000, 0.0001762200000000, 0.0002338300000000 ] - [ -0.0010721500000000, -0.0007662400000000, 0.0000815000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004618200000000, -0.0042424100000000, 0.0013700400000000 ] - [ 0.0011640200000000, 0.0042852300000000, -0.0017140900000000 ] - [ -0.0000150200000000, 0.0013995900000000, 0.0014185600000000 ] - [ 0.0002124900000000, -0.0009984300000000, -0.0000913400000000 ] - [ -0.0007519300000000, 0.0003782100000000, -0.0004086800000000 ] - [ -0.0009322400000000, -0.0001335100000000, -0.0033488100000000 ] - [ -0.0003115600000000, 0.0019533800000000, 0.0000007200000000 ] - [ -0.0000837700000000, 0.0001883600000000, 0.0002618700000000 ] - [ -0.0763243200000000, 0.0014558100000000, -0.0009524900000000 ] - [ 0.0003615100000000, -0.0000631600000000, 0.0003612700000000 ] - [ 0.0005563000000000, 0.0007063400000000, 0.0015987300000000 ] - [ 0.0001187300000000, 0.0000641900000000, 0.0002286300000000 ] - [ 0.0002487000000000, -0.0005278100000000, -0.0023000400000000 ] - [ -0.0002599400000000, -0.0000588700000000, -0.0001294700000000 ] - [ 0.0001488000000000, 0.0007814800000000, 0.0003229700000000 ] - [ -0.0004047600000000, 0.0001642400000000, -0.0002223200000000 ] - [ 0.0454552100000000, 0.0006345900000000, -0.0039471900000000 ] - [ -0.0007389900000000, -0.0000987100000000, 0.0000387600000000 ] - [ 0.0000999500000000, -0.0000759300000000, -0.0002849200000000 ] - [ -0.0003374900000000, -0.0002856900000000, 0.0000160800000000 ] - [ 0.0013930500000000, -0.0001330200000000, 0.0019462800000000 ] - [ -0.0005050600000000, 0.0000764500000000, -0.0000850000000000 ] - [ 0.0014029100000000, -0.0011345100000000, -0.0005025800000000 ] - [ -0.0005046000000000, -0.0001402100000000, 0.0001789000000000 ] - [ 0.0006608600000000, 0.0021170100000000, -0.0010166400000000 ] - [ 0.0006828000000000, -0.0016986000000000, 0.0008552500000000 ] - [ -0.0005082400000000, -0.0010871900000000, -0.0015124100000000 ] - [ -0.0005061100000000, 0.0008496900000000, -0.0003576100000000 ] - [ -0.0007996000000000, 0.0002012400000000, -0.0000573100000000 ] - [ 0.0004236400000000, 0.0012872600000000, 0.0011611200000000 ] - [ 0.0004485300000000, -0.0007183200000000, -0.0007001900000000 ] - [ -0.0000852800000000, -0.0000629300000000, -0.0000270100000000 ] - [ 0.0015304100000000, -0.0001207300000000, 0.0015759200000000 ] - [ -0.0005205300000000, 0.0000714400000000, -0.0008297800000000 ] - [ 0.0001950900000000, -0.0001986800000000, -0.0008088900000000 ] - [ -0.0003107800000000, -0.0000899600000000, -0.0006860200000000 ] - [ 0.0246553700000000, 0.0001830900000000, 0.0026903000000000 ] - [ -0.0006388900000000, 0.0000648400000000, 0.0003215300000000 ] - [ 0.0006673300000000, 0.0014067800000000, -0.0000916700000000 ] - [ -0.0004630400000000, -0.0001118900000000, 0.0004463600000000 ] - [ 0.0002085000000000, -0.0000995300000000, 0.0005161600000000 ] - [ -0.0028480000000000, 0.0002078700000000, 0.0045199100000000 ] - [ -0.0003484500000000, -0.0009152200000000, 0.0006764000000000 ] - [ 0.0002511100000000, -0.0000097800000000, 0.0004175000000000 ] - [ -0.0023758400000000, 0.0014646200000000, -0.0008884600000000 ] - [ -0.0017586600000000, -0.0011562500000000, -0.0003374300000000 ] - [ -0.0011665500000000, -0.0030274400000000, -0.0013176400000000 ] - [ 0.0000225700000000, 0.0002456200000000, -0.0007263700000000 ] - [ 0.0007814100000000, 0.0001810000000000, 0.0013306200000000 ] - [ -0.0006175100000000, 0.0000949300000000, 0.0000188400000000 ] - [ 0.0001920700000000, -0.0003291900000000, -0.0000345400000000 ] - [ -0.0003563300000000, -0.0001140300000000, 0.0000800700000000 ] - [ 0.0253806700000000, 0.0004724800000000, -0.0006223000000000 ] - [ -0.0004049100000000, 0.0002039400000000, -0.0000443800000000 ] - [ 0.0014535300000000, -0.0006668700000000, -0.0003803000000000 ] - [ -0.0005805100000000, 0.0001659100000000, 0.0001267100000000 ] - [ -0.0009883500000000, 0.0011767200000000, 0.0018340500000000 ] - [ 0.0000906000000000, -0.0008667500000000, 0.0008755100000000 ] - [ -0.0009821000000000, -0.0020694000000000, -0.0014009700000000 ] - [ 0.0000878700000000, -0.0002461100000000, 0.0000840000000000 ] - [ -0.0028960700000000, 0.0015530200000000, -0.0008352100000000 ] - [ -0.0029647300000000, -0.0014377000000000, 0.0008895500000000 ] - [ 0.0002313900000000, -0.0013994100000000, -0.0008383200000000 ] - [ 0.0002433200000000, 0.0004543700000000, 0.0002745100000000 ] - [ -0.0013536500000000, -0.0014566500000000, 0.0009911500000000 ] - [ 0.0015739700000000, 0.0004826400000000, -0.0004254800000000 ] - [ -0.0008482400000000, 0.0006511200000000, 0.0003801100000000 ] - [ 0.0012000500000000, -0.0004650400000000, 0.0001718200000000 ] - [ -0.0047707700000000, -0.0012986800000000, -0.0011411100000000 ] - [ 0.0018572100000000, 0.0002255300000000, 0.0002516600000000 ] - [ -0.0006901600000000, -0.0007725400000000, 0.0008902600000000 ] - [ 0.0009124000000000, -0.0000103400000000, 0.0002322000000000 ] - [ -0.0037432200000000, 0.0015854600000000, 0.0020648300000000 ] - [ 0.0018460200000000, -0.0007530900000000, -0.0006363700000000 ] - [ -0.0013709300000000, -0.0003073200000000, -0.0006298600000000 ] - [ 0.0016021800000000, 0.0007672000000000, -0.0004204000000000 ] - [ -0.0042871500000000, 0.0017264600000000, -0.0012264000000000 ] - [ 0.0022741300000000, -0.0011254100000000, 0.0005711500000000 ] - [ -0.0016110000000000, -0.0001964200000000, -0.0000897000000000 ] - [ 0.0008687600000000, 0.0007756400000000, 0.0000794100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005036600000000, 0.0051639800000000, -0.0005741100000000 ] - [ -0.0001122200000000, 0.0054432700000000, -0.0003966200000000 ] - [ 0.0002790700000000, -0.0031369100000000, -0.0016110800000000 ] - [ 0.0003379300000000, -0.0036012700000000, -0.0004173900000000 ] - [ -0.0006168300000000, 0.0038232000000000, 0.0007063300000000 ] - [ 0.0005692500000000, 0.0010483900000000, 0.0053960700000000 ] - [ 0.0002612300000000, -0.0010037400000000, 0.0012650500000000 ] - [ -0.0008073200000000, -0.0011521000000000, -0.0009016800000000 ] - [ -0.0006042400000000, 0.2554283800000000, -0.0983373500000000 ] - [ 0.0002286700000000, 0.0009220400000000, 0.0000787700000000 ] - [ 0.0003089400000000, -0.0073935600000000, -0.0015318700000000 ] - [ 0.0002017100000000, -0.0008867200000000, 0.0001444200000000 ] - [ -0.0003355800000000, 0.0006318700000000, 0.0002109900000000 ] - [ -0.0002074100000000, 0.0003352700000000, -0.0002039700000000 ] - [ -0.0001621200000000, -0.0014494300000000, 0.0013579800000000 ] - [ -0.0001793400000000, -0.0002756200000000, -0.0001371900000000 ] - [ -0.0021953300000000, -0.3788623100000000, 0.1529257400000000 ] - [ 0.0000080800000000, -0.0008187600000000, 0.0000973700000000 ] - [ 0.0000018100000000, 0.0071265000000000, -0.0008056300000000 ] - [ 0.0002003800000000, 0.0005756400000000, -0.0000406300000000 ] - [ -0.0010460600000000, 0.0001145100000000, -0.0015101300000000 ] - [ -0.0000460800000000, -0.0001312300000000, -0.0001663300000000 ] - [ -0.0000590500000000, 0.0001413600000000, 0.0000964400000000 ] - [ 0.0001661500000000, -0.0001251400000000, 0.0000920000000000 ] - [ -0.0017721900000000, -0.0023420400000000, 0.0006782600000000 ] - [ 0.0020384700000000, -0.0023388100000000, 0.0006590400000000 ] - [ 0.0007578500000000, 0.0025488700000000, 0.0016404000000000 ] - [ -0.0011874700000000, 0.0025540100000000, -0.0010049100000000 ] - [ -0.0001240500000000, -0.0041980600000000, 0.0024414900000000 ] - [ -0.0012120100000000, -0.0026322300000000, -0.0020805700000000 ] - [ 0.0008051500000000, 0.0021393000000000, -0.0019447700000000 ] - [ 0.0001530100000000, 0.0013059200000000, 0.0005063900000000 ] - [ 0.0017487900000000, -0.0008804400000000, -0.0008441700000000 ] - [ 0.0001697400000000, -0.0001376600000000, -0.0004686400000000 ] - [ -0.0013531500000000, 0.0009570500000000, -0.0018767100000000 ] - [ 0.0000974400000000, 0.0001335400000000, -0.0006240900000000 ] - [ -0.0008362300000000, 0.0075258200000000, -0.0523615600000000 ] - [ 0.0000643400000000, -0.0003212500000000, 0.0007328500000000 ] - [ -0.0002169700000000, 0.0035581800000000, 0.0011169900000000 ] - [ -0.0000231800000000, 0.0003119500000000, 0.0006187000000000 ] - [ -0.0003413100000000, -0.0010250000000000, -0.0004775600000000 ] - [ 0.0040698700000000, -0.0004938100000000, -0.0053163800000000 ] - [ 0.0001370900000000, 0.0005013400000000, -0.0000033100000000 ] - [ -0.0014565600000000, 0.0001907100000000, 0.0021378800000000 ] - [ -0.0003294400000000, -0.0020300500000000, -0.0001553200000000 ] - [ 0.0002313800000000, -0.0013747200000000, -0.0006294800000000 ] - [ 0.0006744200000000, 0.0049465300000000, 0.0000996900000000 ] - [ -0.0001558200000000, 0.0008917600000000, -0.0005382300000000 ] - [ -0.0001020500000000, -0.0014074500000000, -0.0020958900000000 ] - [ -0.0000029500000000, -0.0003143300000000, -0.0001470200000000 ] - [ 0.0004166100000000, 0.0020144000000000, -0.0002175100000000 ] - [ 0.0002052000000000, 0.0005365500000000, 0.0000684300000000 ] - [ 0.0001396000000000, 0.1053794300000000, -0.0047570500000000 ] - [ 0.0001191300000000, -0.0004527700000000, -0.0000718700000000 ] - [ -0.0007669500000000, 0.0097663100000000, 0.0030745800000000 ] - [ 0.0000772900000000, 0.0007032300000000, 0.0001376200000000 ] - [ -0.0019841700000000, 0.0005905500000000, 0.0037032900000000 ] - [ -0.0001608700000000, 0.0006107000000000, -0.0011593600000000 ] - [ 0.0012688100000000, 0.0006219100000000, -0.0007823700000000 ] - [ -0.0007854500000000, 0.0006109200000000, -0.0002101300000000 ] - [ 0.0013219500000000, -0.0033836500000000, 0.0006957700000000 ] - [ -0.0016451200000000, -0.0033865000000000, -0.0002680900000000 ] - [ -0.0005358900000000, 0.0025281700000000, 0.0003705100000000 ] - [ 0.0013206900000000, 0.0025310000000000, 0.0010768900000000 ] - [ 0.0062359900000000, 0.0033654600000000, 0.0041692800000000 ] - [ -0.0009290400000000, 0.0017011500000000, 0.0001939800000000 ] - [ 0.0003406800000000, -0.0026554400000000, -0.0004392800000000 ] - [ 0.0001964300000000, -0.0018362900000000, 0.0000636000000000 ] - [ 0.0020748600000000, 0.0028949800000000, -0.0085397300000000 ] - [ -0.0008977000000000, 0.0004015000000000, -0.0002758800000000 ] - [ -0.0057257600000000, -0.0105285200000000, 0.0074056500000000 ] - [ 0.0003102300000000, -0.0005367100000000, -0.0004070600000000 ] - [ -0.0006038100000000, 0.0127350700000000, -0.0005536600000000 ] - [ 0.0000494200000000, 0.0017436000000000, 0.0001550800000000 ] - [ 0.0004214500000000, -0.0041109900000000, 0.0004728700000000 ] - [ -0.0005670000000000, -0.0017792900000000, 0.0003152200000000 ] - [ -0.0064735900000000, -0.0031975700000000, 0.0030440700000000 ] - [ 0.0013193400000000, 0.0001969800000000, 0.0000927900000000 ] - [ 0.0083087600000000, -0.0064704200000000, -0.0031509800000000 ] - [ -0.0015805800000000, -0.0005804800000000, -0.0000068900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000420100000000, -0.0051984700000000, 0.0001480500000000 ] - [ 0.0005217800000000, -0.0054874300000000, -0.0000048500000000 ] - [ 0.0001594300000000, 0.0031364000000000, 0.0011426400000000 ] - [ 0.0001021900000000, 0.0035977500000000, -0.0000357100000000 ] - [ 0.0001759300000000, -0.0037850700000000, -0.0002486400000000 ] - [ -0.0009977700000000, -0.0010427500000000, -0.0049090500000000 ] - [ -0.0006984600000000, 0.0009553800000000, -0.0008010400000000 ] - [ 0.0003745000000000, 0.0011519200000000, 0.0013815800000000 ] - [ 0.0013057700000000, -0.2741130200000000, 0.1113129700000000 ] - [ 0.0002099500000000, -0.0009187700000000, 0.0003815600000000 ] - [ 0.0001290300000000, 0.0074116300000000, 0.0019539900000000 ] - [ 0.0002382200000000, 0.0008884100000000, 0.0003115200000000 ] - [ -0.0001046300000000, -0.0005835400000000, -0.0006867600000000 ] - [ -0.0002307900000000, -0.0003295400000000, -0.0002602700000000 ] - [ -0.0002780600000000, 0.0014192100000000, -0.0018311800000000 ] - [ -0.0002591100000000, 0.0002696600000000, -0.0003234100000000 ] - [ 0.0020389400000000, 0.3995547100000000, -0.1657774900000000 ] - [ 0.0000221400000000, 0.0006051300000000, -0.0001173800000000 ] - [ 0.0000208300000000, -0.0073576600000000, 0.0007959100000000 ] - [ -0.0001693000000000, -0.0007867800000000, 0.0000218300000000 ] - [ 0.0010147800000000, -0.0003414600000000, 0.0015302700000000 ] - [ 0.0000224900000000, -0.0000801000000000, 0.0001914700000000 ] - [ 0.0000081400000000, -0.0003166600000000, -0.0000666600000000 ] - [ -0.0001888600000000, -0.0000784500000000, -0.0000672000000000 ] - [ 0.0018053900000000, 0.0025782300000000, -0.0006646500000000 ] - [ -0.0020233800000000, 0.0025816700000000, -0.0006516600000000 ] - [ -0.0007332900000000, -0.0023369600000000, -0.0016111800000000 ] - [ 0.0012080800000000, -0.0023364400000000, 0.0010214000000000 ] - [ 0.0001036300000000, 0.0043534000000000, -0.0024415200000000 ] - [ 0.0011808000000000, 0.0028250500000000, 0.0020447300000000 ] - [ -0.0008465200000000, -0.0019037500000000, 0.0019386400000000 ] - [ -0.0001812700000000, -0.0010987100000000, -0.0005376300000000 ] - [ -0.0016270900000000, 0.0008707700000000, -0.0002359000000000 ] - [ -0.0000521700000000, 0.0001352100000000, -0.0006312700000000 ] - [ 0.0014738500000000, -0.0009464900000000, 0.0007826800000000 ] - [ 0.0000214300000000, -0.0001285900000000, -0.0004780600000000 ] - [ 0.0007275100000000, -0.0071949500000000, 0.0537076600000000 ] - [ -0.0001774500000000, 0.0003231200000000, 0.0003714900000000 ] - [ 0.0000959800000000, -0.0035558100000000, 0.0000046400000000 ] - [ -0.0000936500000000, -0.0003108400000000, 0.0004875100000000 ] - [ 0.0004483400000000, 0.0010209600000000, 0.0015823900000000 ] - [ -0.0039216800000000, 0.0004887200000000, 0.0063861300000000 ] - [ -0.0000106000000000, -0.0004661700000000, 0.0010981900000000 ] - [ 0.0015896500000000, -0.0001840900000000, -0.0010577300000000 ] - [ 0.0001766300000000, 0.0020419500000000, -0.0009579400000000 ] - [ -0.0003104800000000, 0.0013883800000000, -0.0005085100000000 ] - [ -0.0007875700000000, -0.0049453200000000, -0.0012025900000000 ] - [ 0.0000361500000000, -0.0008884000000000, -0.0005702400000000 ] - [ 0.0000627200000000, 0.0015676100000000, 0.0021330500000000 ] - [ -0.0000204500000000, 0.0005195100000000, 0.0001675100000000 ] - [ -0.0004484000000000, -0.0017920300000000, 0.0002300100000000 ] - [ -0.0002285000000000, -0.0003176700000000, -0.0000470300000000 ] - [ -0.0001195300000000, -0.1080829100000000, 0.0049546000000000 ] - [ -0.0000891200000000, 0.0006658500000000, 0.0000476800000000 ] - [ 0.0007932100000000, -0.0094269000000000, -0.0031070000000000 ] - [ -0.0000460600000000, -0.0004911400000000, -0.0001610500000000 ] - [ 0.0019462800000000, -0.0007979200000000, -0.0036969800000000 ] - [ 0.0001320400000000, -0.0008106100000000, 0.0011275100000000 ] - [ -0.0012739200000000, -0.0007674800000000, 0.0008147200000000 ] - [ 0.0007551600000000, -0.0008110300000000, 0.0001829900000000 ] - [ -0.0013135400000000, 0.0031728100000000, -0.0006725900000000 ] - [ 0.0016911000000000, 0.0031692900000000, 0.0002763700000000 ] - [ 0.0005657800000000, -0.0027401900000000, -0.0003377400000000 ] - [ -0.0012902800000000, -0.0027386500000000, -0.0010541700000000 ] - [ -0.0060314200000000, -0.0033617200000000, -0.0040100300000000 ] - [ 0.0011055700000000, -0.0016992400000000, -0.0000391100000000 ] - [ -0.0001478700000000, 0.0026536000000000, 0.0005822600000000 ] - [ -0.0000015600000000, 0.0018360200000000, 0.0000798700000000 ] - [ -0.0023024200000000, -0.0027745400000000, 0.0084878200000000 ] - [ 0.0006996900000000, -0.0003914200000000, 0.0001212700000000 ] - [ 0.0055850100000000, 0.0105339000000000, -0.0076840900000000 ] - [ -0.0005086200000000, 0.0005281400000000, 0.0002539500000000 ] - [ 0.0006821000000000, -0.0128785500000000, 0.0001283900000000 ] - [ 0.0001400400000000, -0.0017386400000000, -0.0003214200000000 ] - [ -0.0002159500000000, 0.0041064800000000, -0.0006106300000000 ] - [ 0.0007448200000000, 0.0017782200000000, -0.0004682500000000 ] - [ 0.0063648800000000, 0.0033324400000000, -0.0029016300000000 ] - [ -0.0015160400000000, -0.0001768200000000, 0.0000643800000000 ] - [ -0.0085810400000000, 0.0064900600000000, 0.0033685400000000 ] - [ 0.0013888600000000, 0.0005621100000000, 0.0001720900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003001100000000, -0.0007155100000000, 0.0032531200000000 ] - [ 0.0002930000000000, -0.0005832800000000, 0.0039386800000000 ] - [ 0.0001128200000000, 0.0011822800000000, 0.0010602200000000 ] - [ -0.0005400000000000, -0.0006979900000000, 0.0014712800000000 ] - [ -0.0002444100000000, 0.0026306300000000, -0.0028149900000000 ] - [ -0.0004217800000000, -0.0009704600000000, -0.0029547200000000 ] - [ -0.0000745200000000, -0.0032143500000000, -0.0001169100000000 ] - [ 0.0001386900000000, 0.0009151500000000, -0.0003377400000000 ] - [ 0.0006489600000000, -0.1090086900000000, 0.1472340800000000 ] - [ 0.0002405600000000, -0.0000948000000000, 0.0004427500000000 ] - [ 0.0002390800000000, 0.0015346700000000, 0.0032391700000000 ] - [ 0.0003806800000000, 0.0001142200000000, 0.0004638500000000 ] - [ -0.0002782700000000, 0.0021222300000000, -0.0043183900000000 ] - [ -0.0002173100000000, 0.0001672600000000, -0.0004844600000000 ] - [ -0.0003220300000000, -0.0011476400000000, -0.0034079500000000 ] - [ -0.0003856900000000, -0.0001678600000000, -0.0004237600000000 ] - [ 0.0049126800000000, 0.1626384100000000, -0.2069325000000000 ] - [ -0.0000371700000000, 0.0000010200000000, -0.0000737100000000 ] - [ 0.0002880300000000, -0.0009020200000000, -0.0008534500000000 ] - [ -0.0000164800000000, -0.0001378800000000, -0.0001478700000000 ] - [ 0.0005035600000000, -0.0001872700000000, 0.0015021800000000 ] - [ -0.0001774800000000, -0.0001799400000000, 0.0001253100000000 ] - [ -0.0019457200000000, 0.0014105500000000, 0.0015087200000000 ] - [ 0.0000832500000000, 0.0000726800000000, 0.0001231200000000 ] - [ 0.0008458600000000, 0.0007598000000000, -0.0012297200000000 ] - [ -0.0010191700000000, 0.0007790200000000, -0.0012289100000000 ] - [ -0.0003573400000000, -0.0008969000000000, -0.0014017700000000 ] - [ -0.0015158800000000, 0.0017277300000000, -0.0014060200000000 ] - [ -0.0000523000000000, -0.0023299500000000, 0.0037694400000000 ] - [ 0.0011708200000000, 0.0021641100000000, 0.0015636700000000 ] - [ -0.0006823100000000, 0.0020330500000000, 0.0012532400000000 ] - [ -0.0000272000000000, -0.0004172800000000, -0.0000371500000000 ] - [ 0.0009776800000000, -0.0000333900000000, 0.0028378400000000 ] - [ -0.0000787300000000, -0.0000839200000000, -0.0004167300000000 ] - [ 0.0009558600000000, -0.0009138000000000, 0.0018553100000000 ] - [ 0.0001079400000000, 0.0000921600000000, -0.0003901500000000 ] - [ -0.0009704700000000, -0.0617459600000000, 0.0747380600000000 ] - [ -0.0000044300000000, 0.0000567600000000, 0.0004648000000000 ] - [ 0.0013667800000000, 0.0003136400000000, -0.0010143500000000 ] - [ -0.0001891900000000, -0.0000473900000000, 0.0003772700000000 ] - [ 0.0011696100000000, -0.0008826500000000, 0.0035314500000000 ] - [ -0.0020268300000000, 0.0003135600000000, 0.0039444100000000 ] - [ 0.0012794300000000, 0.0025490000000000, 0.0009482600000000 ] - [ 0.0001804600000000, -0.0001399900000000, 0.0008153100000000 ] - [ -0.0016263700000000, 0.0009362500000000, -0.0022129700000000 ] - [ 0.0016172800000000, 0.0004543800000000, -0.0033232800000000 ] - [ -0.0007304300000000, -0.0022985600000000, -0.0012062700000000 ] - [ 0.0002373600000000, 0.0001455100000000, -0.0019439800000000 ] - [ -0.0013332200000000, -0.0019943300000000, 0.0033160000000000 ] - [ -0.0000215000000000, -0.0000539800000000, 0.0001214300000000 ] - [ 0.0000339800000000, -0.0001247700000000, 0.0007491500000000 ] - [ -0.0000810600000000, 0.0001626500000000, 0.0001334300000000 ] - [ 0.0005882500000000, 0.0053539400000000, -0.0250236800000000 ] - [ 0.0000431700000000, 0.0001637300000000, -0.0001011600000000 ] - [ 0.0003826400000000, -0.0029945600000000, -0.0021469300000000 ] - [ -0.0001275000000000, -0.0000428500000000, -0.0001458000000000 ] - [ -0.0013923900000000, -0.0008895400000000, 0.0042537300000000 ] - [ 0.0000829700000000, -0.0002969800000000, 0.0006597500000000 ] - [ 0.0018196500000000, 0.0035543300000000, 0.0042377600000000 ] - [ 0.0008811100000000, -0.0012509700000000, 0.0006660100000000 ] - [ 0.0008660200000000, 0.0001681600000000, -0.0013003000000000 ] - [ -0.0008332200000000, -0.0007826500000000, -0.0012992700000000 ] - [ 0.0002673200000000, -0.0011652100000000, -0.0005880700000000 ] - [ -0.0008435600000000, -0.0004654300000000, -0.0005910000000000 ] - [ -0.0072388500000000, -0.0011482600000000, -0.0059321200000000 ] - [ 0.0002643100000000, 0.0004585100000000, -0.0009022000000000 ] - [ -0.0006647100000000, 0.0005947800000000, -0.0000015300000000 ] - [ 0.0007363000000000, -0.0004828100000000, -0.0005620000000000 ] - [ 0.0000234200000000, -0.0031128300000000, 0.0060870200000000 ] - [ 0.0001794600000000, -0.0003312100000000, 0.0001891800000000 ] - [ 0.0030895600000000, 0.0072669400000000, -0.0000883400000000 ] - [ -0.0002735700000000, 0.0002599000000000, 0.0002067500000000 ] - [ -0.0022715600000000, -0.0041371200000000, -0.0046202100000000 ] - [ 0.0002458000000000, -0.0005420500000000, -0.0006162300000000 ] - [ -0.0001698000000000, 0.0000537700000000, -0.0002227400000000 ] - [ 0.0006232700000000, 0.0005771400000000, -0.0004281400000000 ] - [ 0.0030446600000000, 0.0030058000000000, -0.0002734900000000 ] - [ -0.0005937000000000, 0.0007781600000000, 0.0007269300000000 ] - [ -0.0011239800000000, 0.0007360800000000, 0.0007281000000000 ] - [ -0.0003122500000000, -0.0006349700000000, 0.0009842000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001510000000000, 0.0007028100000000, -0.0037342800000000 ] - [ 0.0001198600000000, 0.0005588400000000, -0.0044219600000000 ] - [ 0.0003258200000000, -0.0012001400000000, -0.0015221600000000 ] - [ 0.0009755200000000, 0.0007098200000000, -0.0019293200000000 ] - [ -0.0001964200000000, -0.0026472700000000, 0.0032942700000000 ] - [ -0.0000108800000000, 0.0009675000000000, 0.0034273100000000 ] - [ -0.0003680500000000, 0.0032855800000000, 0.0005630100000000 ] - [ -0.0005825200000000, -0.0009095600000000, 0.0007800300000000 ] - [ -0.0001755100000000, 0.1025628900000000, -0.1447083400000000 ] - [ 0.0001970700000000, 0.0000984200000000, 0.0000181800000000 ] - [ 0.0001983200000000, -0.0015222300000000, -0.0027560200000000 ] - [ 0.0000574400000000, -0.0001135000000000, -0.0000076700000000 ] - [ -0.0001618700000000, -0.0021501300000000, 0.0038932200000000 ] - [ -0.0002215700000000, -0.0001706300000000, 0.0000213900000000 ] - [ -0.0001148800000000, 0.0011670200000000, 0.0029455700000000 ] - [ -0.0000505500000000, 0.0001708700000000, -0.0000357700000000 ] - [ -0.0045060800000000, -0.1558222000000000, 0.2034313600000000 ] - [ 0.0000649200000000, -0.0002136400000000, 0.0000529700000000 ] - [ -0.0002523900000000, 0.0006970400000000, 0.0008231600000000 ] - [ 0.0000428900000000, -0.0000741800000000, 0.0001284800000000 ] - [ -0.0005269800000000, -0.0000271800000000, -0.0014855600000000 ] - [ 0.0001521100000000, -0.0000263600000000, -0.0001001200000000 ] - [ 0.0019409000000000, -0.0016314300000000, -0.0014797200000000 ] - [ -0.0001121700000000, -0.0002850100000000, -0.0001006500000000 ] - [ -0.0008277300000000, -0.0005498200000000, 0.0012486000000000 ] - [ 0.0010555100000000, -0.0005630800000000, 0.0012489000000000 ] - [ 0.0003865700000000, 0.0011257500000000, 0.0014366900000000 ] - [ 0.0015468700000000, -0.0015213700000000, 0.0014304700000000 ] - [ 0.0000226200000000, 0.0025564900000000, -0.0038317200000000 ] - [ -0.0011962500000000, -0.0019615300000000, -0.0015965900000000 ] - [ 0.0006693400000000, -0.0018507500000000, -0.0012941900000000 ] - [ -0.0000010300000000, 0.0006278700000000, 0.0000133900000000 ] - [ -0.0008770400000000, 0.0000401500000000, -0.0039853400000000 ] - [ 0.0001951300000000, 0.0000846200000000, -0.0006862200000000 ] - [ -0.0008365300000000, 0.0008992200000000, -0.0029585900000000 ] - [ 0.0000066500000000, -0.0000918000000000, -0.0007143600000000 ] - [ 0.0007975200000000, 0.0602548800000000, -0.0721546900000000 ] - [ -0.0001146400000000, -0.0000560300000000, 0.0006363700000000 ] - [ -0.0014847500000000, -0.0003181700000000, 0.0021129000000000 ] - [ 0.0000707300000000, 0.0000485200000000, 0.0007276900000000 ] - [ -0.0010664300000000, 0.0008925500000000, -0.0024400400000000 ] - [ 0.0021573000000000, -0.0003147500000000, -0.0028563300000000 ] - [ -0.0011741400000000, -0.0025862700000000, 0.0001697900000000 ] - [ -0.0000789200000000, 0.0001412200000000, 0.0003065700000000 ] - [ 0.0015140100000000, -0.0009466600000000, 0.0011198900000000 ] - [ -0.0017454100000000, -0.0004546800000000, 0.0022438000000000 ] - [ 0.0006136000000000, 0.0023333100000000, 0.0001025800000000 ] - [ -0.0003534200000000, -0.0001455500000000, 0.0008422600000000 ] - [ 0.0013207400000000, 0.0022396400000000, -0.0033397500000000 ] - [ -0.0000056500000000, 0.0002640700000000, -0.0001018000000000 ] - [ -0.0000598300000000, 0.0003235200000000, -0.0007144800000000 ] - [ 0.0000545000000000, 0.0000499600000000, -0.0001126800000000 ] - [ -0.0005664700000000, -0.0043468600000000, 0.0249484800000000 ] - [ -0.0000164100000000, 0.0000449400000000, 0.0000761700000000 ] - [ -0.0003499700000000, 0.0031880100000000, 0.0021403800000000 ] - [ 0.0001559100000000, 0.0002554100000000, 0.0001211500000000 ] - [ 0.0013741500000000, 0.0007039100000000, -0.0042997800000000 ] - [ -0.0001129000000000, 0.0000981700000000, -0.0006900400000000 ] - [ -0.0018837900000000, -0.0038451100000000, -0.0043182600000000 ] - [ -0.0009065200000000, 0.0010352500000000, -0.0006824000000000 ] - [ -0.0008648900000000, -0.0003758600000000, 0.0013292200000000 ] - [ 0.0008906800000000, 0.0005852700000000, 0.0013288800000000 ] - [ -0.0002458300000000, 0.0009650100000000, 0.0006101800000000 ] - [ 0.0008679400000000, 0.0002441200000000, 0.0006082400000000 ] - [ 0.0074001200000000, 0.0011345200000000, 0.0061038100000000 ] - [ -0.0000606000000000, -0.0004678200000000, 0.0010738400000000 ] - [ 0.0008626900000000, -0.0005965900000000, 0.0001587200000000 ] - [ -0.0005439200000000, 0.0004889500000000, 0.0007135400000000 ] - [ -0.0004333900000000, 0.0033834300000000, -0.0058898600000000 ] - [ -0.0003698100000000, 0.0003358900000000, -0.0003437400000000 ] - [ -0.0033100400000000, -0.0072505900000000, 0.0000395300000000 ] - [ 0.0000882300000000, -0.0002645100000000, -0.0003602300000000 ] - [ 0.0023851400000000, 0.0040806700000000, 0.0042321300000000 ] - [ -0.0000514400000000, 0.0005504200000000, 0.0004519000000000 ] - [ 0.0003555300000000, -0.0000547900000000, 0.0000543000000000 ] - [ -0.0004326600000000, -0.0005838200000000, 0.0002695200000000 ] - [ -0.0032976700000000, -0.0030264500000000, 0.0003968200000000 ] - [ 0.0004063600000000, -0.0007769800000000, -0.0005771700000000 ] - [ 0.0009995000000000, -0.0007837000000000, -0.0006126800000000 ] - [ 0.0001247700000000, 0.0006304300000000, -0.0008331500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005715000000000, -0.0001556800000000, 0.0007954900000000 ] - [ 0.0009123400000000, -0.0031145200000000, -0.0023998500000000 ] - [ 0.0005715000000000, 0.0001556800000000, 0.0007954900000000 ] - [ 0.0009123400000000, 0.0031145200000000, -0.0023998500000000 ] - [ -0.0003339600000000, 0.0000000000000000, 0.0039068100000000 ] - [ -0.0010505100000000, 0.0000000000000000, -0.0043065900000000 ] - [ -0.0000856700000000, 0.0000000000000000, 0.0007154700000000 ] - [ 0.0001490800000000, 0.0000000000000000, -0.0011124800000000 ] - [ 0.0000547900000000, -0.0014123000000000, -0.0001577000000000 ] - [ 0.0002609900000000, -0.0001338400000000, 0.0001532000000000 ] - [ 0.0000547900000000, 0.0014123000000000, -0.0001577000000000 ] - [ 0.0002609900000000, 0.0001338400000000, 0.0001532000000000 ] - [ 0.0767504600000000, 0.0000000000000000, -0.0131445600000000 ] - [ -0.0003146700000000, 0.0000000000000000, -0.0003049500000000 ] - [ -0.0005541500000000, 0.0000000000000000, -0.0019458900000000 ] - [ -0.0001444800000000, 0.0000000000000000, -0.0002145700000000 ] - [ -0.0014394700000000, 0.0015806300000000, 0.0008975000000000 ] - [ 0.0005938500000000, 0.0000030900000000, -0.0001501100000000 ] - [ -0.0001313300000000, -0.0015106900000000, 0.0008764700000000 ] - [ 0.0003837400000000, -0.0000665000000000, 0.0000384200000000 ] - [ -0.0247073800000000, 0.0005695300000000, -0.0011009900000000 ] - [ 0.0005662800000000, -0.0002255000000000, 0.0000675300000000 ] - [ -0.0007438400000000, 0.0000558700000000, 0.0014448200000000 ] - [ 0.0003914200000000, -0.0001414200000000, -0.0001170700000000 ] - [ 0.0004218800000000, 0.0000371300000000, -0.0012136000000000 ] - [ -0.0001814200000000, 0.0016226300000000, -0.0001188400000000 ] - [ -0.0001403900000000, 0.0004993100000000, -0.0011150300000000 ] - [ 0.0029185800000000, -0.0038663200000000, 0.0020922600000000 ] - [ 0.0016475500000000, 0.0003638700000000, -0.0016827800000000 ] - [ 0.0023518900000000, -0.0001537000000000, 0.0015736200000000 ] - [ -0.0000929500000000, 0.0000093900000000, -0.0003032200000000 ] - [ 0.0010957400000000, 0.0008345200000000, 0.0006587800000000 ] - [ -0.0487518600000000, 0.0000000000000000, 0.0083753400000000 ] - [ 0.0007562000000000, 0.0000000000000000, -0.0003677100000000 ] - [ -0.0021255500000000, 0.0000000000000000, 0.0000383000000000 ] - [ 0.0004979300000000, 0.0000000000000000, -0.0004804600000000 ] - [ -0.0009191800000000, 0.0014204100000000, 0.0011654600000000 ] - [ 0.0005012800000000, -0.0000290600000000, 0.0006979700000000 ] - [ -0.0009191800000000, -0.0014204100000000, 0.0011654600000000 ] - [ 0.0005012800000000, 0.0000290600000000, 0.0006979700000000 ] - [ -0.0005411000000000, 0.0000000000000000, -0.0013666900000000 ] - [ -0.0005636500000000, 0.0000000000000000, 0.0029279500000000 ] - [ -0.0001692100000000, 0.0000000000000000, 0.0003115800000000 ] - [ -0.0001749700000000, 0.0000000000000000, 0.0016289500000000 ] - [ -0.0003963100000000, 0.0001207100000000, -0.0016302900000000 ] - [ -0.0004263200000000, 0.0005625900000000, 0.0011229900000000 ] - [ -0.0003963100000000, -0.0001207100000000, -0.0016302900000000 ] - [ -0.0004263200000000, -0.0005625900000000, 0.0011229900000000 ] - [ -0.0247073800000000, -0.0005695300000000, -0.0011009900000000 ] - [ 0.0005662800000000, 0.0002255000000000, 0.0000675300000000 ] - [ -0.0007438400000000, -0.0000558700000000, 0.0014448200000000 ] - [ 0.0003914200000000, 0.0001414200000000, -0.0001170700000000 ] - [ -0.0001313300000000, 0.0015106900000000, 0.0008764700000000 ] - [ 0.0003837400000000, 0.0000665000000000, 0.0000384200000000 ] - [ -0.0014394700000000, -0.0015806300000000, 0.0008975000000000 ] - [ 0.0005938500000000, -0.0000030900000000, -0.0001501100000000 ] - [ 0.0016475500000000, -0.0003638700000000, -0.0016827800000000 ] - [ 0.0023518900000000, 0.0001537000000000, 0.0015736200000000 ] - [ -0.0000929500000000, -0.0000093900000000, -0.0003032200000000 ] - [ 0.0010957400000000, -0.0008345200000000, 0.0006587800000000 ] - [ -0.0001403900000000, -0.0004993100000000, -0.0011150300000000 ] - [ 0.0029185800000000, 0.0038663200000000, 0.0020922600000000 ] - [ 0.0004218800000000, -0.0000371300000000, -0.0012136000000000 ] - [ -0.0001814200000000, -0.0016226300000000, -0.0001188400000000 ] - [ 0.0037641200000000, 0.0037792300000000, 0.0004339800000000 ] - [ -0.0014869200000000, -0.0008672500000000, 0.0006247100000000 ] - [ 0.0037641200000000, -0.0037792300000000, 0.0004339800000000 ] - [ -0.0014869200000000, 0.0008672500000000, 0.0006247100000000 ] - [ 0.0072464200000000, 0.0000000000000000, -0.0001047200000000 ] - [ -0.0027588200000000, 0.0000000000000000, 0.0013922600000000 ] - [ 0.0010722200000000, 0.0000000000000000, 0.0009621800000000 ] - [ -0.0013594600000000, 0.0000000000000000, 0.0003624400000000 ] - [ 0.0016835000000000, -0.0007260300000000, -0.0001280300000000 ] - [ -0.0011037500000000, 0.0002222300000000, -0.0009638700000000 ] - [ 0.0016835000000000, 0.0007260300000000, -0.0001280300000000 ] - [ -0.0011037500000000, -0.0002222300000000, -0.0009638700000000 ] - [ 0.0017121000000000, 0.0000000000000000, 0.0013157500000000 ] - [ -0.0019843800000000, 0.0000000000000000, -0.0008551200000000 ] - [ 0.0010259400000000, 0.0000000000000000, -0.0004264200000000 ] - [ -0.0009982900000000, 0.0000000000000000, -0.0004305500000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001376600000000, 0.0001495600000000, -0.0012554100000000 ] - [ -0.0004804400000000, 0.0031423700000000, 0.0019746600000000 ] - [ -0.0001376600000000, -0.0001495600000000, -0.0012554100000000 ] - [ -0.0004804400000000, -0.0031423700000000, 0.0019746600000000 ] - [ -0.0001168100000000, 0.0000000000000000, -0.0034987800000000 ] - [ 0.0006153600000000, 0.0000000000000000, 0.0047014700000000 ] - [ -0.0003518300000000, 0.0000000000000000, -0.0002663500000000 ] - [ -0.0005912500000000, 0.0000000000000000, 0.0015809200000000 ] - [ 0.0003865100000000, 0.0014148700000000, 0.0006404500000000 ] - [ 0.0001777600000000, 0.0001385300000000, 0.0003097300000000 ] - [ 0.0003865100000000, -0.0014148700000000, 0.0006404500000000 ] - [ 0.0001777600000000, -0.0001385300000000, 0.0003097300000000 ] - [ -0.0769543700000000, 0.0000000000000000, 0.0106709300000000 ] - [ -0.0001251700000000, 0.0000000000000000, -0.0001642500000000 ] - [ 0.0001171500000000, 0.0000000000000000, 0.0014541500000000 ] - [ -0.0002946400000000, 0.0000000000000000, -0.0002492500000000 ] - [ 0.0014968800000000, -0.0017944000000000, -0.0009562300000000 ] - [ -0.0005688500000000, -0.0002172100000000, 0.0001240400000000 ] - [ 0.0001572600000000, 0.0013177200000000, -0.0009153500000000 ] - [ -0.0003574200000000, -0.0001407000000000, -0.0000630300000000 ] - [ 0.0246966500000000, -0.0009945700000000, 0.0006655100000000 ] - [ -0.0005967700000000, 0.0000179900000000, -0.0000426700000000 ] - [ 0.0007162800000000, -0.0002556100000000, -0.0014069000000000 ] - [ -0.0004209800000000, -0.0000695600000000, 0.0001432100000000 ] - [ -0.0003942800000000, 0.0001828400000000, 0.0012393700000000 ] - [ 0.0002131800000000, -0.0014245000000000, 0.0001400200000000 ] - [ 0.0001590800000000, -0.0002930500000000, 0.0011204200000000 ] - [ -0.0029243400000000, 0.0041243900000000, -0.0020926000000000 ] - [ -0.0017166300000000, -0.0001771600000000, 0.0016816600000000 ] - [ -0.0023341500000000, 0.0003485500000000, -0.0015679800000000 ] - [ 0.0000669300000000, 0.0002024200000000, 0.0002889300000000 ] - [ -0.0011301400000000, -0.0006296700000000, -0.0006857900000000 ] - [ 0.0489840400000000, 0.0000000000000000, -0.0062576300000000 ] - [ -0.0006421700000000, 0.0000000000000000, -0.0007394100000000 ] - [ 0.0022373100000000, 0.0000000000000000, -0.0011375800000000 ] - [ -0.0003853100000000, 0.0000000000000000, -0.0006261700000000 ] - [ 0.0008066400000000, -0.0014351200000000, -0.0000732100000000 ] - [ -0.0006223400000000, 0.0000278000000000, 0.0004067700000000 ] - [ 0.0008066400000000, 0.0014351200000000, -0.0000732100000000 ] - [ -0.0006223400000000, -0.0000278000000000, 0.0004067700000000 ] - [ 0.0006807100000000, 0.0000000000000000, 0.0025172300000000 ] - [ 0.0006582300000000, 0.0000000000000000, -0.0017795600000000 ] - [ 0.0002930000000000, 0.0000000000000000, 0.0008017100000000 ] - [ 0.0002874200000000, 0.0000000000000000, -0.0005230300000000 ] - [ 0.0002703800000000, -0.0001140600000000, 0.0005141800000000 ] - [ 0.0003218100000000, -0.0005696800000000, -0.0022582900000000 ] - [ 0.0002703800000000, 0.0001140600000000, 0.0005141800000000 ] - [ 0.0003218100000000, 0.0005696800000000, -0.0022582900000000 ] - [ 0.0246966500000000, 0.0009945700000000, 0.0006655100000000 ] - [ -0.0005967700000000, -0.0000179900000000, -0.0000426700000000 ] - [ 0.0007162800000000, 0.0002556100000000, -0.0014069000000000 ] - [ -0.0004209800000000, 0.0000695600000000, 0.0001432100000000 ] - [ 0.0001572600000000, -0.0013177200000000, -0.0009153500000000 ] - [ -0.0003574200000000, 0.0001407000000000, -0.0000630300000000 ] - [ 0.0014968800000000, 0.0017944000000000, -0.0009562300000000 ] - [ -0.0005688500000000, 0.0002172100000000, 0.0001240400000000 ] - [ -0.0017166300000000, 0.0001771600000000, 0.0016816600000000 ] - [ -0.0023341500000000, -0.0003485500000000, -0.0015679800000000 ] - [ 0.0000669300000000, -0.0002024200000000, 0.0002889300000000 ] - [ -0.0011301400000000, 0.0006296700000000, -0.0006857900000000 ] - [ 0.0001590800000000, 0.0002930500000000, 0.0011204200000000 ] - [ -0.0029243400000000, -0.0041243900000000, -0.0020926000000000 ] - [ -0.0003942800000000, -0.0001828400000000, 0.0012393700000000 ] - [ 0.0002131800000000, 0.0014245000000000, 0.0001400200000000 ] - [ -0.0035327700000000, -0.0037931900000000, -0.0003242200000000 ] - [ 0.0016887000000000, 0.0008794200000000, -0.0004728800000000 ] - [ -0.0035327700000000, 0.0037931900000000, -0.0003242200000000 ] - [ 0.0016887000000000, -0.0008794200000000, -0.0004728800000000 ] - [ -0.0078051100000000, 0.0000000000000000, -0.0002920300000000 ] - [ 0.0025646900000000, 0.0000000000000000, -0.0015322100000000 ] - [ -0.0012729000000000, 0.0000000000000000, -0.0011261400000000 ] - [ 0.0011781100000000, 0.0000000000000000, -0.0005218600000000 ] - [ -0.0015541400000000, 0.0007028700000000, -0.0000210400000000 ] - [ 0.0013100300000000, -0.0002153900000000, 0.0007961600000000 ] - [ -0.0015541400000000, -0.0007028700000000, -0.0000210400000000 ] - [ 0.0013100300000000, 0.0002153900000000, 0.0007961600000000 ] - [ -0.0018566800000000, 0.0000000000000000, -0.0010463900000000 ] - [ 0.0018027000000000, 0.0000000000000000, 0.0010266000000000 ] - [ -0.0012237700000000, 0.0000000000000000, 0.0005898400000000 ] - [ 0.0008069100000000, 0.0000000000000000, 0.0005987200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000111000000000, 0.0015351300000000, -0.0010145900000000 ] - [ 0.0001710800000000, 0.0001897100000000, 0.0004705500000000 ] - [ 0.0004283500000000, 0.0015531900000000, 0.0005746400000000 ] - [ 0.0002665400000000, 0.0001795000000000, -0.0008977100000000 ] - [ -0.0002246700000000, 0.0033110400000000, 0.0002279800000000 ] - [ -0.0002086200000000, 0.0040635400000000, 0.0002229600000000 ] - [ -0.0002180800000000, -0.0011069300000000, 0.0002219300000000 ] - [ -0.0002101000000000, -0.0064634700000000, 0.0002098900000000 ] - [ 0.0003452600000000, 0.0005811200000000, -0.0026245700000000 ] - [ 0.0002542100000000, 0.0000228200000000, 0.0001418300000000 ] - [ 0.0000907300000000, 0.0005870200000000, 0.0030976300000000 ] - [ 0.0001855000000000, 0.0000249600000000, 0.0003176500000000 ] - [ -0.0001402200000000, 0.0839432600000000, -0.0009398000000000 ] - [ -0.0002190900000000, 0.0005240700000000, -0.0002326000000000 ] - [ -0.0002201800000000, -0.0045165800000000, -0.0002545700000000 ] - [ -0.0002205000000000, -0.0005134300000000, -0.0002318400000000 ] - [ 0.0001305200000000, -0.0009732700000000, -0.0000545500000000 ] - [ -0.0000577500000000, -0.0002380600000000, -0.0000951200000000 ] - [ 0.0002118500000000, 0.0008503000000000, -0.0009208700000000 ] - [ 0.0001040700000000, 0.0000243500000000, 0.0000810100000000 ] - [ 0.0000330800000000, 0.0071117800000000, 0.0611885200000000 ] - [ 0.0000549000000000, -0.0004195900000000, -0.0000418300000000 ] - [ 0.0013743100000000, 0.0034629600000000, -0.0002896000000000 ] - [ -0.0001242300000000, 0.0002090800000000, 0.0000608900000000 ] - [ -0.0009024000000000, 0.0005909000000000, 0.0025652600000000 ] - [ 0.0000034500000000, 0.0002913000000000, -0.0001317100000000 ] - [ -0.0000858400000000, -0.0009179200000000, -0.0008790100000000 ] - [ 0.0002150800000000, -0.0003774600000000, 0.0003181900000000 ] - [ 0.0011304800000000, -0.0012901500000000, -0.0004633300000000 ] - [ -0.0014976000000000, -0.0019314900000000, -0.0009510500000000 ] - [ -0.0002559400000000, 0.0009920800000000, -0.0001533400000000 ] - [ 0.0030514900000000, 0.0050571200000000, 0.0023119600000000 ] - [ -0.0002073600000000, -0.1060875700000000, -0.0002377300000000 ] - [ 0.0000599900000000, -0.0001618400000000, -0.0005505300000000 ] - [ 0.0000418600000000, 0.0046969600000000, -0.0005426100000000 ] - [ 0.0000618200000000, 0.0001794400000000, -0.0005519500000000 ] - [ 0.0013682300000000, 0.0008626400000000, 0.0033537400000000 ] - [ -0.0000862800000000, 0.0000100100000000, 0.0006365200000000 ] - [ -0.0014871500000000, 0.0008694500000000, -0.0022686300000000 ] - [ -0.0000298700000000, 0.0000080600000000, 0.0004724200000000 ] - [ 0.0000674900000000, -0.0010131900000000, 0.0005596100000000 ] - [ 0.0000526100000000, -0.0010133100000000, 0.0005592200000000 ] - [ 0.0000639000000000, 0.0011773800000000, 0.0005566800000000 ] - [ 0.0000551000000000, 0.0011785300000000, 0.0005683900000000 ] - [ 0.0000550400000000, -0.0006437200000000, 0.0000502000000000 ] - [ 0.0005127800000000, -0.0000575300000000, -0.0013294400000000 ] - [ -0.0001800100000000, -0.0006503300000000, -0.0011750500000000 ] - [ -0.0006184100000000, -0.0000535200000000, 0.0001928000000000 ] - [ -0.0000509000000000, 0.0075902800000000, -0.0607859200000000 ] - [ -0.0000781700000000, -0.0002202900000000, 0.0000665500000000 ] - [ -0.0014152700000000, 0.0036539800000000, 0.0003389100000000 ] - [ 0.0001014900000000, 0.0004144300000000, -0.0000358200000000 ] - [ -0.0001914100000000, 0.0010480300000000, 0.0008868000000000 ] - [ -0.0000747700000000, 0.0002349200000000, -0.0001061000000000 ] - [ -0.0001046100000000, -0.0007784300000000, 0.0000165100000000 ] - [ 0.0000850500000000, -0.0000344200000000, 0.0000708800000000 ] - [ -0.0011528500000000, -0.0014740800000000, 0.0004476500000000 ] - [ 0.0014652700000000, -0.0021399900000000, 0.0009330500000000 ] - [ 0.0002314700000000, 0.0007879800000000, 0.0001397300000000 ] - [ -0.0030438300000000, 0.0048319000000000, -0.0023147700000000 ] - [ 0.0001086400000000, -0.0011223500000000, 0.0008993000000000 ] - [ -0.0002037900000000, -0.0006070900000000, -0.0003094000000000 ] - [ 0.0009306900000000, 0.0003764700000000, -0.0025674200000000 ] - [ 0.0000239600000000, 0.0000834900000000, 0.0001489500000000 ] - [ 0.0028716600000000, -0.0047075400000000, -0.0023462600000000 ] - [ -0.0001341400000000, -0.0000760900000000, 0.0000213400000000 ] - [ -0.0025446800000000, -0.0043950300000000, 0.0024542000000000 ] - [ 0.0003189100000000, -0.0000740600000000, 0.0001195100000000 ] - [ -0.0000200200000000, 0.0032042800000000, -0.0000657200000000 ] - [ -0.0000982800000000, 0.0011187700000000, -0.0000803000000000 ] - [ -0.0000936500000000, -0.0020660800000000, -0.0000782800000000 ] - [ -0.0001038500000000, -0.0014832000000000, -0.0000698800000000 ] - [ -0.0034888100000000, -0.0022492200000000, 0.0008770800000000 ] - [ 0.0008919900000000, 0.0000033900000000, 0.0003389100000000 ] - [ 0.0036297800000000, -0.0022031300000000, -0.0010039200000000 ] - [ -0.0007007300000000, 0.0000190800000000, -0.0004987700000000 ] - [ -0.0000821500000000, 0.0068578500000000, 0.0001259200000000 ] - [ -0.0000970900000000, 0.0004660900000000, 0.0000845300000000 ] - [ -0.0000884600000000, -0.0022190000000000, 0.0000815600000000 ] - [ -0.0000979700000000, -0.0004993100000000, 0.0000827300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001810000000000, -0.0009372800000000, -0.0023144400000000 ] - [ 0.0009863000000000, -0.0040299700000000, -0.0047086500000000 ] - [ 0.0001810000000000, 0.0009372800000000, -0.0023144400000000 ] - [ 0.0009863000000000, 0.0040299700000000, -0.0047086500000000 ] - [ 0.0004115900000000, 0.0000000000000000, 0.0045662200000000 ] - [ -0.0008387300000000, 0.0000000000000000, 0.0043901800000000 ] - [ -0.0003292200000000, 0.0000000000000000, 0.0018695200000000 ] - [ -0.0008276000000000, 0.0000000000000000, 0.0014642300000000 ] - [ -0.0000291400000000, -0.0001298600000000, -0.0048263100000000 ] - [ 0.0000863400000000, -0.0001935800000000, -0.0000109600000000 ] - [ -0.0000291400000000, 0.0001298600000000, -0.0048263100000000 ] - [ 0.0000863400000000, 0.0001935800000000, -0.0000109600000000 ] - [ -0.0086940600000000, 0.0000000000000000, 0.3441556500000000 ] - [ -0.0001695800000000, 0.0000000000000000, 0.0002073200000000 ] - [ -0.0003535700000000, 0.0000000000000000, 0.0026281200000000 ] - [ 0.0000134200000000, 0.0000000000000000, -0.0000486400000000 ] - [ -0.0021308400000000, -0.0004127700000000, 0.0034131500000000 ] - [ 0.0002868000000000, -0.0000250000000000, 0.0001231300000000 ] - [ 0.0002563800000000, -0.0014299800000000, 0.0023979600000000 ] - [ 0.0001421400000000, -0.0001795300000000, 0.0001510400000000 ] - [ -0.0023732200000000, 0.0535238800000000, 0.0742080300000000 ] - [ 0.0002198700000000, -0.0002848000000000, -0.0000720900000000 ] - [ 0.0006449500000000, -0.0006643700000000, -0.0015624900000000 ] - [ 0.0000955100000000, -0.0001722500000000, -0.0001615500000000 ] - [ 0.0001351600000000, -0.0004520200000000, 0.0004181900000000 ] - [ -0.0001274300000000, 0.0016991600000000, 0.0002724400000000 ] - [ -0.0000142000000000, -0.0009212000000000, 0.0029968900000000 ] - [ 0.0039868400000000, -0.0057413000000000, 0.0034145800000000 ] - [ 0.0002132900000000, 0.0001614600000000, -0.0028007800000000 ] - [ -0.0003626300000000, -0.0002983200000000, -0.0016919200000000 ] - [ -0.0001910400000000, 0.0000904800000000, -0.0014118300000000 ] - [ -0.0007903200000000, -0.0005542500000000, -0.0006750800000000 ] - [ 0.0082196800000000, 0.0000000000000000, -0.4991594000000000 ] - [ 0.0002418400000000, 0.0000000000000000, -0.0008675100000000 ] - [ 0.0006611000000000, 0.0000000000000000, -0.0021944400000000 ] - [ 0.0001285000000000, 0.0000000000000000, -0.0006567800000000 ] - [ 0.0005578200000000, 0.0027944400000000, 0.0045420000000000 ] - [ 0.0000860700000000, 0.0000827600000000, 0.0006736800000000 ] - [ 0.0005578200000000, -0.0027944400000000, 0.0045420000000000 ] - [ 0.0000860700000000, -0.0000827600000000, 0.0006736800000000 ] - [ -0.0023040400000000, 0.0000000000000000, -0.0013233500000000 ] - [ 0.0020120300000000, 0.0000000000000000, -0.0013328500000000 ] - [ -0.0010248100000000, 0.0000000000000000, -0.0002449600000000 ] - [ 0.0003066300000000, 0.0000000000000000, -0.0002511000000000 ] - [ 0.0010223400000000, -0.0006186800000000, 0.0015121900000000 ] - [ -0.0017541900000000, 0.0007584200000000, 0.0034607500000000 ] - [ 0.0010223400000000, 0.0006186800000000, 0.0015121900000000 ] - [ -0.0017541900000000, -0.0007584200000000, 0.0034607500000000 ] - [ -0.0023732200000000, -0.0535238800000000, 0.0742080300000000 ] - [ 0.0002198700000000, 0.0002848000000000, -0.0000720900000000 ] - [ 0.0006449500000000, 0.0006643700000000, -0.0015624900000000 ] - [ 0.0000955100000000, 0.0001722500000000, -0.0001615500000000 ] - [ 0.0002563800000000, 0.0014299800000000, 0.0023979600000000 ] - [ 0.0001421400000000, 0.0001795300000000, 0.0001510400000000 ] - [ -0.0021308400000000, 0.0004127700000000, 0.0034131500000000 ] - [ 0.0002868000000000, 0.0000250000000000, 0.0001231300000000 ] - [ 0.0002132900000000, -0.0001614600000000, -0.0028007800000000 ] - [ -0.0003626300000000, 0.0002983200000000, -0.0016919200000000 ] - [ -0.0001910400000000, -0.0000904800000000, -0.0014118300000000 ] - [ -0.0007903200000000, 0.0005542500000000, -0.0006750800000000 ] - [ -0.0000142000000000, 0.0009212000000000, 0.0029968900000000 ] - [ 0.0039868400000000, 0.0057413000000000, 0.0034145800000000 ] - [ 0.0001351600000000, 0.0004520200000000, 0.0004181900000000 ] - [ -0.0001274300000000, -0.0016991600000000, 0.0002724400000000 ] - [ 0.0005325700000000, -0.0054504800000000, 0.0101340600000000 ] - [ -0.0003112600000000, -0.0007936600000000, 0.0012839700000000 ] - [ 0.0005325700000000, 0.0054504800000000, 0.0101340600000000 ] - [ -0.0003112600000000, 0.0007936600000000, 0.0012839700000000 ] - [ -0.0071806800000000, 0.0000000000000000, -0.0043648800000000 ] - [ 0.0006550800000000, 0.0000000000000000, -0.0004703700000000 ] - [ -0.0002056300000000, 0.0000000000000000, 0.0008057500000000 ] - [ -0.0004874300000000, 0.0000000000000000, -0.0004371500000000 ] - [ 0.0078439100000000, 0.0053405800000000, -0.0033034300000000 ] - [ -0.0011811200000000, 0.0007006400000000, 0.0002144600000000 ] - [ 0.0078439100000000, -0.0053405800000000, -0.0033034300000000 ] - [ -0.0011811200000000, -0.0007006400000000, 0.0002144600000000 ] - [ -0.0056867000000000, 0.0000000000000000, -0.0167795100000000 ] - [ -0.0008328000000000, 0.0000000000000000, -0.0018551500000000 ] - [ 0.0001704700000000, 0.0000000000000000, -0.0005793200000000 ] - [ 0.0000907400000000, 0.0000000000000000, -0.0008755700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002602000000000, 0.0009570100000000, 0.0018259400000000 ] - [ -0.0005543400000000, 0.0040338300000000, 0.0042406500000000 ] - [ 0.0002602000000000, -0.0009570100000000, 0.0018259400000000 ] - [ -0.0005543400000000, -0.0040338300000000, 0.0042406500000000 ] - [ -0.0008693200000000, 0.0000000000000000, -0.0040459300000000 ] - [ 0.0004219700000000, 0.0000000000000000, -0.0038399900000000 ] - [ -0.0001118500000000, 0.0000000000000000, -0.0013879400000000 ] - [ 0.0003763200000000, 0.0000000000000000, -0.0009708000000000 ] - [ 0.0004708000000000, 0.0001507200000000, 0.0052570200000000 ] - [ 0.0003512700000000, 0.0001938800000000, 0.0004674900000000 ] - [ 0.0004708000000000, -0.0001507200000000, 0.0052570200000000 ] - [ 0.0003512700000000, -0.0001938800000000, 0.0004674900000000 ] - [ 0.0068816300000000, 0.0000000000000000, -0.3139912600000000 ] - [ -0.0002680500000000, 0.0000000000000000, -0.0006703000000000 ] - [ -0.0000819900000000, 0.0000000000000000, -0.0030487800000000 ] - [ -0.0004497900000000, 0.0000000000000000, -0.0004082400000000 ] - [ 0.0021396000000000, 0.0001929800000000, -0.0034061700000000 ] - [ -0.0002626600000000, -0.0001914400000000, -0.0001432100000000 ] - [ -0.0002201700000000, 0.0012207400000000, -0.0024079700000000 ] - [ -0.0001185900000000, -0.0000385000000000, -0.0001708300000000 ] - [ 0.0022771600000000, -0.0525641000000000, -0.0727011800000000 ] - [ -0.0002506200000000, 0.0000741400000000, 0.0000928900000000 ] - [ -0.0006591100000000, 0.0004476800000000, 0.0015601400000000 ] - [ -0.0001275200000000, -0.0000429700000000, 0.0001816400000000 ] - [ -0.0001156900000000, 0.0006560400000000, -0.0003666700000000 ] - [ 0.0001577700000000, -0.0014896500000000, -0.0002451000000000 ] - [ 0.0000648500000000, 0.0011495200000000, -0.0029809300000000 ] - [ -0.0039730100000000, 0.0059674800000000, -0.0033940800000000 ] - [ -0.0002175100000000, 0.0000405800000000, 0.0027633000000000 ] - [ 0.0003002600000000, 0.0005085600000000, 0.0016423700000000 ] - [ 0.0001621600000000, 0.0001241400000000, 0.0013761100000000 ] - [ 0.0007393400000000, 0.0007477700000000, 0.0006362000000000 ] - [ -0.0064671300000000, 0.0000000000000000, 0.4647616600000000 ] - [ -0.0001301600000000, 0.0000000000000000, -0.0002281500000000 ] - [ -0.0005149300000000, 0.0000000000000000, 0.0010722000000000 ] - [ -0.0000163200000000, 0.0000000000000000, -0.0004424900000000 ] - [ -0.0006794100000000, -0.0028237500000000, -0.0034128500000000 ] - [ -0.0002054100000000, -0.0000826200000000, 0.0004271500000000 ] - [ -0.0006794100000000, 0.0028237500000000, -0.0034128500000000 ] - [ -0.0002054100000000, 0.0000826200000000, 0.0004271500000000 ] - [ 0.0024067400000000, 0.0000000000000000, 0.0023975300000000 ] - [ -0.0018742800000000, 0.0000000000000000, 0.0023931000000000 ] - [ 0.0011296300000000, 0.0000000000000000, 0.0013310300000000 ] - [ -0.0001858900000000, 0.0000000000000000, 0.0013271400000000 ] - [ -0.0011238700000000, 0.0006042600000000, -0.0025931100000000 ] - [ 0.0016264100000000, -0.0007587300000000, -0.0045516800000000 ] - [ -0.0011238700000000, -0.0006042600000000, -0.0025931100000000 ] - [ 0.0016264100000000, 0.0007587300000000, -0.0045516800000000 ] - [ 0.0022771600000000, 0.0525641000000000, -0.0727011800000000 ] - [ -0.0002506200000000, -0.0000741400000000, 0.0000928900000000 ] - [ -0.0006591100000000, -0.0004476800000000, 0.0015601400000000 ] - [ -0.0001275200000000, 0.0000429700000000, 0.0001816400000000 ] - [ -0.0002201700000000, -0.0012207400000000, -0.0024079700000000 ] - [ -0.0001185900000000, 0.0000385000000000, -0.0001708300000000 ] - [ 0.0021396000000000, -0.0001929800000000, -0.0034061700000000 ] - [ -0.0002626600000000, 0.0001914400000000, -0.0001432100000000 ] - [ -0.0002175100000000, -0.0000405800000000, 0.0027633000000000 ] - [ 0.0003002600000000, -0.0005085600000000, 0.0016423700000000 ] - [ 0.0001621600000000, -0.0001241400000000, 0.0013761100000000 ] - [ 0.0007393400000000, -0.0007477700000000, 0.0006362000000000 ] - [ 0.0000648500000000, -0.0011495200000000, -0.0029809300000000 ] - [ -0.0039730100000000, -0.0059674800000000, -0.0033940800000000 ] - [ -0.0001156900000000, -0.0006560400000000, -0.0003666700000000 ] - [ 0.0001577700000000, 0.0014896500000000, -0.0002451000000000 ] - [ -0.0003184600000000, 0.0053009000000000, -0.0099806100000000 ] - [ 0.0005124200000000, 0.0007888200000000, -0.0011382600000000 ] - [ -0.0003184600000000, -0.0053009000000000, -0.0099806100000000 ] - [ 0.0005124200000000, -0.0007888200000000, -0.0011382600000000 ] - [ 0.0067911800000000, 0.0000000000000000, 0.0039888300000000 ] - [ -0.0008335200000000, 0.0000000000000000, 0.0002903100000000 ] - [ -0.0000051300000000, 0.0000000000000000, -0.0009694500000000 ] - [ 0.0003078000000000, 0.0000000000000000, 0.0002697300000000 ] - [ -0.0075894700000000, -0.0052913900000000, 0.0031411200000000 ] - [ 0.0013758400000000, -0.0006998600000000, -0.0003534600000000 ] - [ -0.0075894700000000, 0.0052913900000000, 0.0031411200000000 ] - [ 0.0013758400000000, 0.0006998600000000, -0.0003534600000000 ] - [ 0.0054230100000000, 0.0000000000000000, 0.0168394700000000 ] - [ 0.0006602800000000, 0.0000000000000000, 0.0020235000000000 ] - [ -0.0003740300000000, 0.0000000000000000, 0.0007404600000000 ] - [ -0.0002606200000000, 0.0000000000000000, 0.0010365800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006234800000000, 0.0000000000000000, -0.0107437500000000 ] - [ 0.0004065700000000, 0.0000000000000000, -0.0002999900000000 ] - [ 0.0006512000000000, 0.0000000000000000, -0.0002300400000000 ] - [ -0.0004094500000000, 0.0000000000000000, 0.0003647100000000 ] - [ -0.0005849900000000, -0.0021875300000000, -0.0010064800000000 ] - [ -0.0010287700000000, 0.0179276000000000, 0.0102329400000000 ] - [ -0.0005849900000000, 0.0021875300000000, -0.0010064800000000 ] - [ -0.0010287700000000, -0.0179276000000000, 0.0102329400000000 ] - [ -0.0006182500000000, 0.0000000000000000, 0.0251380200000000 ] - [ -0.0001916800000000, 0.0000000000000000, -0.0015234200000000 ] - [ 0.0008667500000000, 0.0000000000000000, 0.0008898600000000 ] - [ -0.0003581200000000, 0.0000000000000000, 0.0003912100000000 ] - [ -0.0007534100000000, -0.0113348900000000, -0.0043241400000000 ] - [ -0.0000204700000000, 0.0010776600000000, 0.0000825900000000 ] - [ -0.0007534100000000, 0.0113348900000000, -0.0043241400000000 ] - [ -0.0000204700000000, -0.0010776600000000, 0.0000825900000000 ] - [ 0.0015002100000000, 0.0060270200000000, -0.0073164500000000 ] - [ -0.0014684500000000, -0.0011272800000000, 0.0001527300000000 ] - [ 0.0009614900000000, 0.0001405600000000, -0.0007755100000000 ] - [ -0.0010949800000000, -0.0000027500000000, 0.0006278600000000 ] - [ 0.0005607300000000, 0.0055739200000000, 0.0032269700000000 ] - [ -0.0010213900000000, -0.0005152900000000, -0.0001688100000000 ] - [ 0.0046172900000000, -0.0023271500000000, 0.0002888700000000 ] - [ -0.0019735000000000, 0.0006979200000000, 0.0002872200000000 ] - [ 0.0038706600000000, 0.0007315200000000, 0.0023140300000000 ] - [ -0.0017399700000000, 0.0001530500000000, -0.0001365200000000 ] - [ 0.0014897800000000, -0.0002139300000000, 0.0002746300000000 ] - [ -0.0014939800000000, 0.0007610700000000, -0.0005166000000000 ] - [ -0.0023787900000000, 0.0015099300000000, 0.0004800400000000 ] - [ 0.0044273800000000, -0.0062273800000000, -0.0031304800000000 ] - [ -0.0009867700000000, -0.0013763700000000, 0.0002045100000000 ] - [ 0.0015323700000000, 0.0085657400000000, 0.0010480900000000 ] - [ 0.0036688100000000, 0.0027615400000000, -0.0001233500000000 ] - [ -0.0015271400000000, -0.0002279500000000, -0.0009659700000000 ] - [ 0.0036688100000000, -0.0027615400000000, -0.0001233500000000 ] - [ -0.0015271400000000, 0.0002279500000000, -0.0009659700000000 ] - [ 0.0072028800000000, 0.0000000000000000, -0.0066075800000000 ] - [ -0.0027270900000000, 0.0000000000000000, 0.0013129100000000 ] - [ 0.0011091400000000, 0.0000000000000000, 0.0004499700000000 ] - [ -0.0013265400000000, 0.0000000000000000, 0.0001592200000000 ] - [ -0.0011511600000000, 0.0007936800000000, 0.0018289800000000 ] - [ 0.0016778400000000, -0.0035710500000000, -0.0071746800000000 ] - [ -0.0011511600000000, -0.0007936800000000, 0.0018289800000000 ] - [ 0.0016778400000000, 0.0035710500000000, -0.0071746800000000 ] - [ 0.0017210200000000, 0.0000000000000000, 0.0049801700000000 ] - [ -0.0019517600000000, 0.0000000000000000, 0.0001932600000000 ] - [ 0.0010692100000000, 0.0000000000000000, -0.0008306100000000 ] - [ -0.0009624100000000, 0.0000000000000000, -0.0007241200000000 ] - [ 0.0046172900000000, 0.0023271500000000, 0.0002888700000000 ] - [ -0.0019735000000000, -0.0006979200000000, 0.0002872200000000 ] - [ 0.0005607300000000, -0.0055739200000000, 0.0032269700000000 ] - [ -0.0010213900000000, 0.0005152900000000, -0.0001688100000000 ] - [ 0.0015002100000000, -0.0060270200000000, -0.0073164500000000 ] - [ -0.0014684500000000, 0.0011272800000000, 0.0001527300000000 ] - [ 0.0009614900000000, -0.0001405600000000, -0.0007755100000000 ] - [ -0.0010949800000000, 0.0000027500000000, 0.0006278600000000 ] - [ -0.0009867700000000, 0.0013763700000000, 0.0002045100000000 ] - [ 0.0015323700000000, -0.0085657400000000, 0.0010480900000000 ] - [ -0.0023787900000000, -0.0015099300000000, 0.0004800400000000 ] - [ 0.0044273800000000, 0.0062273800000000, -0.0031304800000000 ] - [ 0.0038706600000000, -0.0007315200000000, 0.0023140300000000 ] - [ -0.0017399700000000, -0.0001530500000000, -0.0001365200000000 ] - [ 0.0014897800000000, 0.0002139300000000, 0.0002746300000000 ] - [ -0.0014939800000000, -0.0007610700000000, -0.0005166000000000 ] - [ -0.0474790100000000, 0.0000000000000000, 0.0012192300000000 ] - [ 0.0064436000000000, 0.0000000000000000, -0.0001590700000000 ] - [ -0.0074522800000000, 0.0000000000000000, 0.0005143900000000 ] - [ 0.0042692900000000, 0.0000000000000000, -0.0001469200000000 ] - [ 0.0053536800000000, -0.0071879300000000, 0.0018520500000000 ] - [ 0.0043513000000000, 0.0059998500000000, -0.0044676800000000 ] - [ 0.0053536800000000, 0.0071879300000000, 0.0018520500000000 ] - [ 0.0043513000000000, -0.0059998500000000, -0.0044676800000000 ] - [ 0.0063728300000000, 0.0000000000000000, -0.0033391400000000 ] - [ 0.0063668800000000, 0.0000000000000000, 0.0075296900000000 ] - [ 0.0013593000000000, 0.0000000000000000, -0.0010681200000000 ] - [ 0.0013391700000000, 0.0000000000000000, 0.0016788700000000 ] - [ -0.0088277100000000, 0.0004109300000000, -0.0027911300000000 ] - [ 0.0045010500000000, 0.0000149200000000, 0.0004218900000000 ] - [ -0.0088277100000000, -0.0004109300000000, -0.0027911300000000 ] - [ 0.0045010500000000, -0.0000149200000000, 0.0004218900000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010487300000000, 0.0000000000000000, 0.0103285400000000 ] - [ 0.0000314700000000, 0.0000000000000000, -0.0001554700000000 ] - [ -0.0002059700000000, 0.0000000000000000, -0.0002203600000000 ] - [ 0.0008487300000000, 0.0000000000000000, -0.0008302300000000 ] - [ 0.0001527400000000, 0.0022111000000000, 0.0014879500000000 ] - [ 0.0006140700000000, -0.0178422500000000, -0.0097239200000000 ] - [ 0.0001527400000000, -0.0022111000000000, 0.0014879500000000 ] - [ 0.0006140700000000, 0.0178422500000000, -0.0097239200000000 ] - [ 0.0010127000000000, 0.0000000000000000, -0.0247659000000000 ] - [ 0.0006239100000000, 0.0000000000000000, 0.0019510900000000 ] - [ -0.0004289900000000, 0.0000000000000000, -0.0004209100000000 ] - [ 0.0007955500000000, 0.0000000000000000, 0.0000699400000000 ] - [ 0.0003270800000000, 0.0112917000000000, 0.0038216900000000 ] - [ -0.0004160000000000, -0.0010710500000000, -0.0005467600000000 ] - [ 0.0003270800000000, -0.0112917000000000, 0.0038216900000000 ] - [ -0.0004160000000000, 0.0010710500000000, -0.0005467600000000 ] - [ -0.0014644100000000, -0.0062340100000000, 0.0073191300000000 ] - [ 0.0014983500000000, 0.0009144100000000, -0.0001752600000000 ] - [ -0.0009386600000000, -0.0003381700000000, 0.0007491700000000 ] - [ 0.0011227600000000, -0.0001967700000000, -0.0006526900000000 ] - [ -0.0005698300000000, -0.0057334800000000, -0.0031731000000000 ] - [ 0.0009956900000000, 0.0003096000000000, 0.0001949300000000 ] - [ -0.0047080100000000, 0.0020564000000000, -0.0001653800000000 ] - [ 0.0019442200000000, -0.0008944200000000, -0.0002605400000000 ] - [ -0.0037870600000000, -0.0005548300000000, -0.0023460600000000 ] - [ 0.0017645100000000, 0.0000569000000000, 0.0001625600000000 ] - [ -0.0014509700000000, 0.0004197300000000, -0.0002491500000000 ] - [ 0.0015221100000000, -0.0005567200000000, 0.0005419400000000 ] - [ 0.0023573500000000, -0.0013366300000000, -0.0005231300000000 ] - [ -0.0041483500000000, 0.0066105600000000, 0.0032140600000000 ] - [ 0.0009536900000000, 0.0015828400000000, -0.0002365100000000 ] - [ -0.0015595900000000, -0.0083296800000000, -0.0010807400000000 ] - [ -0.0036244100000000, -0.0026550300000000, -0.0009758700000000 ] - [ 0.0016451400000000, 0.0002239200000000, -0.0001414600000000 ] - [ -0.0036244100000000, 0.0026550300000000, -0.0009758700000000 ] - [ 0.0016451400000000, -0.0002239200000000, -0.0001414600000000 ] - [ -0.0078502100000000, 0.0000000000000000, 0.0073669300000000 ] - [ 0.0025940300000000, 0.0000000000000000, -0.0001753400000000 ] - [ -0.0012363900000000, 0.0000000000000000, 0.0006580500000000 ] - [ 0.0012086700000000, 0.0000000000000000, 0.0009552500000000 ] - [ 0.0012608500000000, -0.0007989400000000, -0.0007223700000000 ] - [ -0.0015594300000000, 0.0035451600000000, 0.0082558600000000 ] - [ 0.0012608500000000, 0.0007989400000000, -0.0007223700000000 ] - [ -0.0015594300000000, -0.0035451600000000, 0.0082558600000000 ] - [ -0.0018443500000000, 0.0000000000000000, -0.0061260900000000 ] - [ 0.0018316700000000, 0.0000000000000000, -0.0013047100000000 ] - [ -0.0011783300000000, 0.0000000000000000, -0.0002880800000000 ] - [ 0.0008396900000000, 0.0000000000000000, -0.0003772700000000 ] - [ -0.0047080100000000, -0.0020564000000000, -0.0001653800000000 ] - [ 0.0019442200000000, 0.0008944200000000, -0.0002605400000000 ] - [ -0.0005698300000000, 0.0057334800000000, -0.0031731000000000 ] - [ 0.0009956900000000, -0.0003096000000000, 0.0001949300000000 ] - [ -0.0014644100000000, 0.0062340100000000, 0.0073191300000000 ] - [ 0.0014983500000000, -0.0009144100000000, -0.0001752600000000 ] - [ -0.0009386600000000, 0.0003381700000000, 0.0007491700000000 ] - [ 0.0011227600000000, 0.0001967700000000, -0.0006526900000000 ] - [ 0.0009536900000000, -0.0015828400000000, -0.0002365100000000 ] - [ -0.0015595900000000, 0.0083296800000000, -0.0010807400000000 ] - [ 0.0023573500000000, 0.0013366300000000, -0.0005231300000000 ] - [ -0.0041483500000000, -0.0066105600000000, 0.0032140600000000 ] - [ -0.0037870600000000, 0.0005548300000000, -0.0023460600000000 ] - [ 0.0017645100000000, -0.0000569000000000, 0.0001625600000000 ] - [ -0.0014509700000000, -0.0004197300000000, -0.0002491500000000 ] - [ 0.0015221100000000, 0.0005567200000000, 0.0005419400000000 ] - [ 0.0476250300000000, 0.0000000000000000, -0.0010159500000000 ] - [ -0.0062389300000000, 0.0000000000000000, 0.0003118300000000 ] - [ 0.0076122100000000, 0.0000000000000000, -0.0003510300000000 ] - [ -0.0040674900000000, 0.0000000000000000, 0.0002969900000000 ] - [ -0.0055351000000000, 0.0072370600000000, -0.0020144900000000 ] - [ -0.0045489000000000, -0.0059598300000000, 0.0042728600000000 ] - [ -0.0055351000000000, -0.0072370600000000, -0.0020144900000000 ] - [ -0.0045489000000000, 0.0059598300000000, 0.0042728600000000 ] - [ -0.0061552700000000, 0.0000000000000000, 0.0032066300000000 ] - [ -0.0061630100000000, 0.0000000000000000, -0.0076126700000000 ] - [ -0.0011363800000000, 0.0000000000000000, 0.0009084400000000 ] - [ -0.0011568200000000, 0.0000000000000000, -0.0018309400000000 ] - [ 0.0086264100000000, -0.0004295300000000, 0.0029398100000000 ] - [ -0.0046793600000000, -0.0000117300000000, -0.0002619300000000 ] - [ 0.0086264100000000, 0.0004295300000000, 0.0029398100000000 ] - [ -0.0046793600000000, 0.0000117300000000, -0.0002619300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002062200000000, -0.0278202000000000, -0.0001501000000000 ] - [ 0.0002235100000000, -0.0021474100000000, -0.0002279200000000 ] - [ 0.0002170400000000, 0.0049099700000000, -0.0002352200000000 ] - [ 0.0002201200000000, 0.0021931300000000, -0.0002288400000000 ] - [ -0.0008515200000000, 0.0005029500000000, 0.0012695600000000 ] - [ 0.0014626100000000, 0.0150967300000000, 0.0081896500000000 ] - [ 0.0004082900000000, 0.0005162900000000, -0.0008025100000000 ] - [ -0.0018296800000000, 0.0151021000000000, -0.0076954300000000 ] - [ 0.0002054100000000, -0.0043035300000000, 0.0003323900000000 ] - [ 0.0002176000000000, -0.0020537500000000, 0.0002355500000000 ] - [ 0.0002178800000000, 0.0035082000000000, 0.0002228100000000 ] - [ 0.0002193100000000, 0.0021234200000000, 0.0002293700000000 ] - [ -0.0036208400000000, 0.0187245500000000, 0.0213703100000000 ] - [ 0.0002335300000000, 0.0003168100000000, 0.0006341200000000 ] - [ 0.0030737400000000, 0.0185875600000000, -0.0214368600000000 ] - [ -0.0006708400000000, 0.0003233000000000, -0.0010952100000000 ] - [ 0.0014875400000000, 0.0032884000000000, -0.0011817400000000 ] - [ -0.0004625800000000, 0.0015950900000000, 0.0004520000000000 ] - [ -0.0006485800000000, -0.0027625200000000, 0.0005878300000000 ] - [ 0.0004751500000000, -0.0019396700000000, -0.0004994900000000 ] - [ -0.0007424400000000, -0.0106415200000000, -0.0072852000000000 ] - [ -0.0000254200000000, -0.0006370100000000, -0.0002501900000000 ] - [ -0.0013719200000000, 0.0026326200000000, 0.0032872600000000 ] - [ 0.0002170100000000, 0.0002876500000000, 0.0003456600000000 ] - [ 0.0016061000000000, 0.0128620000000000, -0.0041727200000000 ] - [ -0.0007442600000000, 0.0018438000000000, -0.0005341000000000 ] - [ -0.0002846400000000, -0.0040023400000000, 0.0000699800000000 ] - [ 0.0007889200000000, -0.0016717900000000, 0.0005907900000000 ] - [ 0.0011023400000000, 0.0002881200000000, -0.0007946900000000 ] - [ -0.0016108500000000, -0.0030941000000000, -0.0029939200000000 ] - [ -0.0007816800000000, -0.0004714200000000, 0.0006184200000000 ] - [ 0.0001571900000000, -0.0063882000000000, -0.0007814400000000 ] - [ 0.0038111400000000, -0.0044018700000000, -0.0059765200000000 ] - [ -0.0008144700000000, -0.0000752100000000, -0.0013437500000000 ] - [ -0.0037592100000000, -0.0046983000000000, 0.0047785500000000 ] - [ 0.0009315800000000, -0.0000767900000000, 0.0002381200000000 ] - [ -0.0000840100000000, 0.0032034200000000, 0.0004904400000000 ] - [ -0.0000541100000000, 0.0011192300000000, 0.0005512000000000 ] - [ -0.0000536700000000, -0.0020657300000000, 0.0005606300000000 ] - [ -0.0000579600000000, -0.0014832300000000, 0.0005556000000000 ] - [ 0.0002777100000000, 0.0000132200000000, -0.0001393600000000 ] - [ -0.0006586400000000, -0.0022223500000000, -0.0047591200000000 ] - [ -0.0001596900000000, 0.0000082600000000, 0.0012550600000000 ] - [ 0.0007698600000000, -0.0022283100000000, 0.0058685700000000 ] - [ -0.0000630000000000, 0.0068558100000000, -0.0005792200000000 ] - [ -0.0000588400000000, 0.0004656200000000, -0.0005535400000000 ] - [ -0.0000556900000000, -0.0022204400000000, -0.0005478500000000 ] - [ -0.0000557100000000, -0.0004976700000000, -0.0005532200000000 ] - [ 0.0012695800000000, 0.0030305700000000, -0.0032060800000000 ] - [ -0.0002420800000000, 0.0005045600000000, -0.0003232900000000 ] - [ 0.0007185100000000, -0.0104185700000000, 0.0072307500000000 ] - [ -0.0000025400000000, -0.0004290300000000, 0.0002747400000000 ] - [ -0.0014522900000000, 0.0034375800000000, 0.0011020600000000 ] - [ 0.0004941200000000, 0.0018018600000000, -0.0004770600000000 ] - [ 0.0006739300000000, -0.0025479600000000, -0.0006073800000000 ] - [ -0.0004474700000000, -0.0017305200000000, 0.0004730700000000 ] - [ 0.0007586000000000, -0.0006651100000000, -0.0006474900000000 ] - [ -0.0002140000000000, -0.0065681600000000, 0.0007400200000000 ] - [ -0.0011292300000000, 0.0000759500000000, 0.0007657400000000 ] - [ 0.0017136800000000, -0.0034434900000000, 0.0030430500000000 ] - [ -0.0015166100000000, 0.0127523300000000, 0.0040467200000000 ] - [ 0.0007730800000000, 0.0016368800000000, 0.0005595000000000 ] - [ 0.0003086100000000, -0.0042145200000000, -0.0000357800000000 ] - [ -0.0007579400000000, -0.0018852200000000, -0.0005675900000000 ] - [ 0.0001613700000000, -0.0442627700000000, -0.0001777400000000 ] - [ 0.0000961900000000, -0.0019129800000000, 0.0000770300000000 ] - [ 0.0001076600000000, 0.0164570300000000, 0.0000756400000000 ] - [ 0.0000948500000000, 0.0017658600000000, 0.0000781700000000 ] - [ -0.0073321400000000, 0.0013079600000000, -0.0049955500000000 ] - [ 0.0058912200000000, 0.0033054200000000, -0.0043453400000000 ] - [ 0.0070945800000000, 0.0013473000000000, 0.0047910600000000 ] - [ -0.0060681900000000, 0.0033262000000000, 0.0041643400000000 ] - [ 0.0001060300000000, -0.0074727500000000, -0.0000773000000000 ] - [ 0.0000824000000000, -0.0074724100000000, -0.0000794900000000 ] - [ 0.0000883100000000, 0.0049008500000000, -0.0000747100000000 ] - [ 0.0000977100000000, 0.0049009700000000, -0.0000772100000000 ] - [ 0.0003283300000000, 0.0019709000000000, 0.0040842000000000 ] - [ -0.0000840500000000, 0.0000084000000000, 0.0003343800000000 ] - [ -0.0005117700000000, 0.0020125100000000, -0.0038920900000000 ] - [ -0.0001100000000000, 0.0000154600000000, -0.0001720700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0029653700000000, 0.0000000000000000, 0.0328425900000000 ] - [ 0.0011205800000000, 0.0000000000000000, 0.0017611300000000 ] - [ 0.0002122200000000, 0.0000000000000000, 0.0005983400000000 ] - [ 0.0001864300000000, 0.0000000000000000, 0.0007103500000000 ] - [ -0.0006586100000000, 0.0005674600000000, -0.0006466800000000 ] - [ 0.0006725300000000, 0.0081605500000000, 0.0058557300000000 ] - [ -0.0006586100000000, -0.0005674600000000, -0.0006466800000000 ] - [ 0.0006725300000000, -0.0081605500000000, 0.0058557300000000 ] - [ 0.0035878400000000, 0.0000000000000000, 0.0212241900000000 ] - [ -0.0007016200000000, 0.0000000000000000, 0.0016290300000000 ] - [ 0.0003151400000000, 0.0000000000000000, -0.0004474200000000 ] - [ 0.0002157600000000, 0.0000000000000000, 0.0010402500000000 ] - [ -0.0015235700000000, 0.0233913900000000, -0.0134466800000000 ] - [ 0.0002507000000000, 0.0000682000000000, -0.0012183300000000 ] - [ -0.0015235700000000, -0.0233913900000000, -0.0134466800000000 ] - [ 0.0002507000000000, -0.0000682000000000, -0.0012183300000000 ] - [ -0.0008772500000000, 0.0039909700000000, -0.0060328600000000 ] - [ 0.0005104600000000, 0.0000123900000000, -0.0009998800000000 ] - [ -0.0002868700000000, -0.0006101900000000, -0.0000953700000000 ] - [ -0.0000780800000000, -0.0001130800000000, -0.0006469000000000 ] - [ -0.0009575300000000, -0.0076530700000000, -0.0000301000000000 ] - [ -0.0003265100000000, 0.0002226500000000, 0.0002943100000000 ] - [ 0.0009851200000000, 0.0083482900000000, 0.0061849200000000 ] - [ -0.0003481400000000, 0.0000957700000000, 0.0002794200000000 ] - [ 0.0022135500000000, -0.0002815600000000, -0.0045482600000000 ] - [ -0.0005490600000000, 0.0003467600000000, -0.0005241100000000 ] - [ -0.0005348800000000, 0.0006441600000000, -0.0001279000000000 ] - [ -0.0003285600000000, 0.0004982100000000, -0.0003378400000000 ] - [ 0.0004733100000000, 0.0000844700000000, 0.0006409100000000 ] - [ -0.0012466100000000, -0.0028178000000000, -0.0003165700000000 ] - [ -0.0000166800000000, 0.0001907300000000, 0.0008951500000000 ] - [ -0.0001741900000000, 0.0033475600000000, 0.0006567300000000 ] - [ 0.0004135400000000, -0.0023759000000000, 0.0095407200000000 ] - [ 0.0006068000000000, -0.0000511300000000, 0.0006512800000000 ] - [ 0.0004135400000000, 0.0023759000000000, 0.0095407200000000 ] - [ 0.0006068000000000, 0.0000511300000000, 0.0006512800000000 ] - [ -0.0000565000000000, 0.0000000000000000, -0.0036961600000000 ] - [ 0.0014016300000000, 0.0000000000000000, 0.0001750800000000 ] - [ 0.0009813400000000, 0.0000000000000000, 0.0014405200000000 ] - [ 0.0003830900000000, 0.0000000000000000, 0.0002069700000000 ] - [ 0.0009386200000000, -0.0004214800000000, 0.0008467900000000 ] - [ 0.0001008000000000, -0.0009365000000000, -0.0026329700000000 ] - [ 0.0009386200000000, 0.0004214800000000, 0.0008467900000000 ] - [ 0.0001008000000000, 0.0009365000000000, -0.0026329700000000 ] - [ -0.0012470700000000, 0.0000000000000000, -0.0173399800000000 ] - [ 0.0008858000000000, 0.0000000000000000, -0.0024992200000000 ] - [ 0.0004470900000000, 0.0000000000000000, -0.0012173200000000 ] - [ 0.0004564800000000, 0.0000000000000000, -0.0015092700000000 ] - [ 0.0009851200000000, -0.0083482900000000, 0.0061849200000000 ] - [ -0.0003481400000000, -0.0000957700000000, 0.0002794200000000 ] - [ -0.0009575300000000, 0.0076530700000000, -0.0000301000000000 ] - [ -0.0003265100000000, -0.0002226500000000, 0.0002943100000000 ] - [ -0.0008772500000000, -0.0039909700000000, -0.0060328600000000 ] - [ 0.0005104600000000, -0.0000123900000000, -0.0009998800000000 ] - [ -0.0002868700000000, 0.0006101900000000, -0.0000953700000000 ] - [ -0.0000780800000000, 0.0001130800000000, -0.0006469000000000 ] - [ -0.0000166800000000, -0.0001907300000000, 0.0008951500000000 ] - [ -0.0001741900000000, -0.0033475600000000, 0.0006567300000000 ] - [ 0.0004733100000000, -0.0000844700000000, 0.0006409100000000 ] - [ -0.0012466100000000, 0.0028178000000000, -0.0003165700000000 ] - [ 0.0022135500000000, 0.0002815600000000, -0.0045482600000000 ] - [ -0.0005490600000000, -0.0003467600000000, -0.0005241100000000 ] - [ -0.0005348800000000, -0.0006441600000000, -0.0001279000000000 ] - [ -0.0003285600000000, -0.0004982100000000, -0.0003378400000000 ] - [ 0.0012679600000000, 0.0000000000000000, -0.0488190100000000 ] - [ -0.0001406300000000, 0.0000000000000000, -0.0011144300000000 ] - [ 0.0005256800000000, 0.0000000000000000, -0.0035329600000000 ] - [ -0.0001274100000000, 0.0000000000000000, -0.0005160100000000 ] - [ 0.0018438000000000, -0.0048873200000000, -0.0024835600000000 ] - [ -0.0044595000000000, -0.0042465900000000, -0.0043776500000000 ] - [ 0.0018438000000000, 0.0048873200000000, -0.0024835600000000 ] - [ -0.0044595000000000, 0.0042465900000000, -0.0043776500000000 ] - [ -0.0075004400000000, 0.0000000000000000, 0.0077542400000000 ] - [ 0.0033883300000000, 0.0000000000000000, 0.0077330600000000 ] - [ -0.0016553200000000, 0.0000000000000000, 0.0014741700000000 ] - [ 0.0010789400000000, 0.0000000000000000, 0.0014696800000000 ] - [ 0.0027653800000000, -0.0039568800000000, 0.0119989200000000 ] - [ -0.0004385500000000, -0.0002507500000000, 0.0009368400000000 ] - [ 0.0027653800000000, 0.0039568800000000, 0.0119989200000000 ] - [ -0.0004385500000000, 0.0002507500000000, 0.0009368400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0035352200000000, 0.0000000000000000, -0.0337478100000000 ] - [ -0.0006837100000000, 0.0000000000000000, -0.0022058800000000 ] - [ 0.0002255200000000, 0.0000000000000000, -0.0010592900000000 ] - [ 0.0002501800000000, 0.0000000000000000, -0.0011685100000000 ] - [ 0.0002205400000000, -0.0005677400000000, 0.0011055800000000 ] - [ -0.0010721000000000, -0.0082359000000000, -0.0054594000000000 ] - [ 0.0002205400000000, 0.0005677400000000, 0.0011055800000000 ] - [ -0.0010721000000000, 0.0082359000000000, -0.0054594000000000 ] - [ -0.0032638100000000, 0.0000000000000000, -0.0208108800000000 ] - [ 0.0011480400000000, 0.0000000000000000, -0.0011588800000000 ] - [ 0.0001229700000000, 0.0000000000000000, 0.0009294800000000 ] - [ 0.0002232500000000, 0.0000000000000000, -0.0005843800000000 ] - [ 0.0010842100000000, -0.0232890800000000, 0.0127668300000000 ] - [ -0.0006939800000000, -0.0000661000000000, 0.0007567200000000 ] - [ 0.0010842100000000, 0.0232890800000000, 0.0127668300000000 ] - [ -0.0006939800000000, 0.0000661000000000, 0.0007567200000000 ] - [ 0.0009273700000000, -0.0041846100000000, 0.0059973000000000 ] - [ -0.0004863200000000, -0.0002178200000000, 0.0009722400000000 ] - [ 0.0003180700000000, 0.0004173500000000, 0.0000603600000000 ] - [ 0.0001081700000000, -0.0000906800000000, 0.0006226400000000 ] - [ 0.0009393700000000, 0.0074363200000000, 0.0001016000000000 ] - [ 0.0003027200000000, -0.0004336300000000, -0.0002692600000000 ] - [ -0.0011437200000000, -0.0086797500000000, -0.0057962300000000 ] - [ 0.0003220400000000, -0.0002990800000000, -0.0002510800000000 ] - [ -0.0020937200000000, 0.0003888300000000, 0.0043076400000000 ] - [ 0.0005766400000000, -0.0001350900000000, 0.0005468400000000 ] - [ 0.0005652400000000, -0.0004420900000000, 0.0001510300000000 ] - [ 0.0003577600000000, -0.0002877100000000, 0.0003605000000000 ] - [ -0.0005025500000000, 0.0001122700000000, -0.0006641300000000 ] - [ 0.0012886000000000, 0.0031251400000000, 0.0003523800000000 ] - [ -0.0000135600000000, 0.0000112700000000, -0.0009236400000000 ] - [ 0.0001498600000000, -0.0031728100000000, -0.0006873500000000 ] - [ -0.0003447300000000, 0.0024248000000000, -0.0105708700000000 ] - [ -0.0004916300000000, 0.0000505200000000, -0.0017671500000000 ] - [ -0.0003447300000000, -0.0024248000000000, -0.0105708700000000 ] - [ -0.0004916300000000, -0.0000505200000000, -0.0017671500000000 ] - [ -0.0002424800000000, 0.0000000000000000, 0.0046613400000000 ] - [ -0.0015230800000000, 0.0000000000000000, 0.0009311100000000 ] - [ -0.0011066500000000, 0.0000000000000000, -0.0003325500000000 ] - [ -0.0005022700000000, 0.0000000000000000, 0.0009114400000000 ] - [ -0.0008201400000000, 0.0004167100000000, 0.0002789500000000 ] - [ -0.0000061700000000, 0.0009460700000000, 0.0038120900000000 ] - [ -0.0008201400000000, -0.0004167100000000, 0.0002789500000000 ] - [ -0.0000061700000000, -0.0009460700000000, 0.0038120900000000 ] - [ 0.0011151700000000, 0.0000000000000000, 0.0162803800000000 ] - [ -0.0009959800000000, 0.0000000000000000, 0.0013781500000000 ] - [ -0.0005700300000000, 0.0000000000000000, 0.0001039400000000 ] - [ -0.0005731800000000, 0.0000000000000000, 0.0004021000000000 ] - [ -0.0011437200000000, 0.0086797500000000, -0.0057962300000000 ] - [ 0.0003220400000000, 0.0002990800000000, -0.0002510800000000 ] - [ 0.0009393700000000, -0.0074363200000000, 0.0001016000000000 ] - [ 0.0003027200000000, 0.0004336300000000, -0.0002692600000000 ] - [ 0.0009273700000000, 0.0041846100000000, 0.0059973000000000 ] - [ -0.0004863200000000, 0.0002178200000000, 0.0009722400000000 ] - [ 0.0003180700000000, -0.0004173500000000, 0.0000603600000000 ] - [ 0.0001081700000000, 0.0000906800000000, 0.0006226400000000 ] - [ -0.0000135600000000, -0.0000112700000000, -0.0009236400000000 ] - [ 0.0001498600000000, 0.0031728100000000, -0.0006873500000000 ] - [ -0.0005025500000000, -0.0001122700000000, -0.0006641300000000 ] - [ 0.0012886000000000, -0.0031251400000000, 0.0003523800000000 ] - [ -0.0020937200000000, -0.0003888300000000, 0.0043076400000000 ] - [ 0.0005766400000000, 0.0001350900000000, 0.0005468400000000 ] - [ 0.0005652400000000, 0.0004420900000000, 0.0001510300000000 ] - [ 0.0003577600000000, 0.0002877100000000, 0.0003605000000000 ] - [ -0.0009789800000000, 0.0000000000000000, 0.0493939500000000 ] - [ 0.0003333900000000, 0.0000000000000000, 0.0012778100000000 ] - [ -0.0003378500000000, 0.0000000000000000, 0.0037015000000000 ] - [ 0.0003206700000000, 0.0000000000000000, 0.0006758500000000 ] - [ -0.0020219600000000, 0.0048990400000000, 0.0023536500000000 ] - [ 0.0042793200000000, 0.0042607000000000, 0.0042664400000000 ] - [ -0.0020219600000000, -0.0048990400000000, 0.0023536500000000 ] - [ 0.0042793200000000, -0.0042607000000000, 0.0042664400000000 ] - [ 0.0076434200000000, 0.0000000000000000, -0.0079128300000000 ] - [ -0.0031556900000000, 0.0000000000000000, -0.0079327100000000 ] - [ 0.0018546900000000, 0.0000000000000000, -0.0016371900000000 ] - [ -0.0008955300000000, 0.0000000000000000, -0.0016419900000000 ] - [ -0.0029667100000000, 0.0040190000000000, -0.0118745400000000 ] - [ 0.0002457600000000, 0.0002551500000000, -0.0007761900000000 ] - [ -0.0029667100000000, -0.0040190000000000, -0.0118745400000000 ] - [ 0.0002457600000000, -0.0002551500000000, -0.0007761900000000 ]