mlmm-toolkit 0.2.2.dev0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- hessian_ff/__init__.py +50 -0
- hessian_ff/analytical_hessian.py +609 -0
- hessian_ff/constants.py +46 -0
- hessian_ff/forcefield.py +339 -0
- hessian_ff/loaders.py +608 -0
- hessian_ff/native/Makefile +8 -0
- hessian_ff/native/__init__.py +28 -0
- hessian_ff/native/analytical_hessian.py +88 -0
- hessian_ff/native/analytical_hessian_ext.cpp +258 -0
- hessian_ff/native/bonded.py +82 -0
- hessian_ff/native/bonded_ext.cpp +640 -0
- hessian_ff/native/loader.py +349 -0
- hessian_ff/native/nonbonded.py +118 -0
- hessian_ff/native/nonbonded_ext.cpp +1150 -0
- hessian_ff/prmtop_parmed.py +23 -0
- hessian_ff/system.py +107 -0
- hessian_ff/terms/__init__.py +14 -0
- hessian_ff/terms/angle.py +73 -0
- hessian_ff/terms/bond.py +44 -0
- hessian_ff/terms/cmap.py +406 -0
- hessian_ff/terms/dihedral.py +141 -0
- hessian_ff/terms/nonbonded.py +209 -0
- hessian_ff/tests/__init__.py +0 -0
- hessian_ff/tests/conftest.py +75 -0
- hessian_ff/tests/data/small/complex.parm7 +1346 -0
- hessian_ff/tests/data/small/complex.pdb +125 -0
- hessian_ff/tests/data/small/complex.rst7 +63 -0
- hessian_ff/tests/test_coords_input.py +44 -0
- hessian_ff/tests/test_energy_force.py +49 -0
- hessian_ff/tests/test_hessian.py +137 -0
- hessian_ff/tests/test_smoke.py +18 -0
- hessian_ff/tests/test_validation.py +40 -0
- hessian_ff/workflows.py +889 -0
- mlmm/__init__.py +36 -0
- mlmm/__main__.py +7 -0
- mlmm/_version.py +34 -0
- mlmm/add_elem_info.py +374 -0
- mlmm/advanced_help.py +91 -0
- mlmm/align_freeze_atoms.py +601 -0
- mlmm/all.py +3535 -0
- mlmm/bond_changes.py +231 -0
- mlmm/bool_compat.py +223 -0
- mlmm/cli.py +574 -0
- mlmm/cli_utils.py +166 -0
- mlmm/default_group.py +337 -0
- mlmm/defaults.py +467 -0
- mlmm/define_layer.py +526 -0
- mlmm/dft.py +1041 -0
- mlmm/energy_diagram.py +253 -0
- mlmm/extract.py +2213 -0
- mlmm/fix_altloc.py +464 -0
- mlmm/freq.py +1406 -0
- mlmm/harmonic_constraints.py +140 -0
- mlmm/hessian_cache.py +44 -0
- mlmm/hessian_calc.py +174 -0
- mlmm/irc.py +638 -0
- mlmm/mlmm_calc.py +2262 -0
- mlmm/mm_parm.py +945 -0
- mlmm/oniom_export.py +1983 -0
- mlmm/oniom_import.py +457 -0
- mlmm/opt.py +1742 -0
- mlmm/path_opt.py +1353 -0
- mlmm/path_search.py +2299 -0
- mlmm/preflight.py +88 -0
- mlmm/py.typed +1 -0
- mlmm/pysis_runner.py +45 -0
- mlmm/scan.py +1047 -0
- mlmm/scan2d.py +1226 -0
- mlmm/scan3d.py +1265 -0
- mlmm/scan_common.py +184 -0
- mlmm/summary_log.py +736 -0
- mlmm/trj2fig.py +448 -0
- mlmm/tsopt.py +2871 -0
- mlmm/utils.py +2309 -0
- mlmm/xtb_embedcharge_correction.py +475 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/METADATA +1159 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/RECORD +372 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/WHEEL +5 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/entry_points.txt +2 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/licenses/LICENSE +674 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/top_level.txt +4 -0
- pysisyphus/Geometry.py +1667 -0
- pysisyphus/LICENSE +674 -0
- pysisyphus/TableFormatter.py +63 -0
- pysisyphus/TablePrinter.py +74 -0
- pysisyphus/__init__.py +12 -0
- pysisyphus/calculators/AFIR.py +452 -0
- pysisyphus/calculators/AnaPot.py +20 -0
- pysisyphus/calculators/AnaPot2.py +48 -0
- pysisyphus/calculators/AnaPot3.py +12 -0
- pysisyphus/calculators/AnaPot4.py +20 -0
- pysisyphus/calculators/AnaPotBase.py +337 -0
- pysisyphus/calculators/AnaPotCBM.py +25 -0
- pysisyphus/calculators/AtomAtomTransTorque.py +154 -0
- pysisyphus/calculators/CFOUR.py +250 -0
- pysisyphus/calculators/Calculator.py +844 -0
- pysisyphus/calculators/CerjanMiller.py +24 -0
- pysisyphus/calculators/Composite.py +123 -0
- pysisyphus/calculators/ConicalIntersection.py +171 -0
- pysisyphus/calculators/DFTBp.py +430 -0
- pysisyphus/calculators/DFTD3.py +66 -0
- pysisyphus/calculators/DFTD4.py +84 -0
- pysisyphus/calculators/Dalton.py +61 -0
- pysisyphus/calculators/Dimer.py +681 -0
- pysisyphus/calculators/Dummy.py +20 -0
- pysisyphus/calculators/EGO.py +76 -0
- pysisyphus/calculators/EnergyMin.py +224 -0
- pysisyphus/calculators/ExternalPotential.py +264 -0
- pysisyphus/calculators/FakeASE.py +35 -0
- pysisyphus/calculators/FourWellAnaPot.py +28 -0
- pysisyphus/calculators/FreeEndNEBPot.py +39 -0
- pysisyphus/calculators/Gaussian09.py +18 -0
- pysisyphus/calculators/Gaussian16.py +726 -0
- pysisyphus/calculators/HardSphere.py +159 -0
- pysisyphus/calculators/IDPPCalculator.py +49 -0
- pysisyphus/calculators/IPIClient.py +133 -0
- pysisyphus/calculators/IPIServer.py +234 -0
- pysisyphus/calculators/LEPSBase.py +24 -0
- pysisyphus/calculators/LEPSExpr.py +139 -0
- pysisyphus/calculators/LennardJones.py +80 -0
- pysisyphus/calculators/MOPAC.py +219 -0
- pysisyphus/calculators/MullerBrownSympyPot.py +51 -0
- pysisyphus/calculators/MultiCalc.py +85 -0
- pysisyphus/calculators/NFK.py +45 -0
- pysisyphus/calculators/OBabel.py +87 -0
- pysisyphus/calculators/ONIOMv2.py +1129 -0
- pysisyphus/calculators/ORCA.py +893 -0
- pysisyphus/calculators/ORCA5.py +6 -0
- pysisyphus/calculators/OpenMM.py +88 -0
- pysisyphus/calculators/OpenMolcas.py +281 -0
- pysisyphus/calculators/OverlapCalculator.py +908 -0
- pysisyphus/calculators/Psi4.py +218 -0
- pysisyphus/calculators/PyPsi4.py +37 -0
- pysisyphus/calculators/PySCF.py +341 -0
- pysisyphus/calculators/PyXTB.py +73 -0
- pysisyphus/calculators/QCEngine.py +106 -0
- pysisyphus/calculators/Rastrigin.py +22 -0
- pysisyphus/calculators/Remote.py +76 -0
- pysisyphus/calculators/Rosenbrock.py +15 -0
- pysisyphus/calculators/SocketCalc.py +97 -0
- pysisyphus/calculators/TIP3P.py +111 -0
- pysisyphus/calculators/TransTorque.py +161 -0
- pysisyphus/calculators/Turbomole.py +965 -0
- pysisyphus/calculators/VRIPot.py +37 -0
- pysisyphus/calculators/WFOWrapper.py +333 -0
- pysisyphus/calculators/WFOWrapper2.py +341 -0
- pysisyphus/calculators/XTB.py +418 -0
- pysisyphus/calculators/__init__.py +81 -0
- pysisyphus/calculators/cosmo_data.py +139 -0
- pysisyphus/calculators/parser.py +150 -0
- pysisyphus/color.py +19 -0
- pysisyphus/config.py +133 -0
- pysisyphus/constants.py +65 -0
- pysisyphus/cos/AdaptiveNEB.py +230 -0
- pysisyphus/cos/ChainOfStates.py +725 -0
- pysisyphus/cos/FreeEndNEB.py +25 -0
- pysisyphus/cos/FreezingString.py +103 -0
- pysisyphus/cos/GrowingChainOfStates.py +71 -0
- pysisyphus/cos/GrowingNT.py +309 -0
- pysisyphus/cos/GrowingString.py +508 -0
- pysisyphus/cos/NEB.py +189 -0
- pysisyphus/cos/SimpleZTS.py +64 -0
- pysisyphus/cos/__init__.py +22 -0
- pysisyphus/cos/stiffness.py +199 -0
- pysisyphus/drivers/__init__.py +17 -0
- pysisyphus/drivers/afir.py +855 -0
- pysisyphus/drivers/barriers.py +271 -0
- pysisyphus/drivers/birkholz.py +138 -0
- pysisyphus/drivers/cluster.py +318 -0
- pysisyphus/drivers/diabatization.py +133 -0
- pysisyphus/drivers/merge.py +368 -0
- pysisyphus/drivers/merge_mol2.py +322 -0
- pysisyphus/drivers/opt.py +375 -0
- pysisyphus/drivers/perf.py +91 -0
- pysisyphus/drivers/pka.py +52 -0
- pysisyphus/drivers/precon_pos_rot.py +669 -0
- pysisyphus/drivers/rates.py +480 -0
- pysisyphus/drivers/replace.py +219 -0
- pysisyphus/drivers/scan.py +212 -0
- pysisyphus/drivers/spectrum.py +166 -0
- pysisyphus/drivers/thermo.py +31 -0
- pysisyphus/dynamics/Gaussian.py +103 -0
- pysisyphus/dynamics/__init__.py +20 -0
- pysisyphus/dynamics/colvars.py +136 -0
- pysisyphus/dynamics/driver.py +297 -0
- pysisyphus/dynamics/helpers.py +256 -0
- pysisyphus/dynamics/lincs.py +105 -0
- pysisyphus/dynamics/mdp.py +364 -0
- pysisyphus/dynamics/rattle.py +121 -0
- pysisyphus/dynamics/thermostats.py +128 -0
- pysisyphus/dynamics/wigner.py +266 -0
- pysisyphus/elem_data.py +3473 -0
- pysisyphus/exceptions.py +2 -0
- pysisyphus/filtertrj.py +69 -0
- pysisyphus/helpers.py +623 -0
- pysisyphus/helpers_pure.py +649 -0
- pysisyphus/init_logging.py +50 -0
- pysisyphus/intcoords/Bend.py +69 -0
- pysisyphus/intcoords/Bend2.py +25 -0
- pysisyphus/intcoords/BondedFragment.py +32 -0
- pysisyphus/intcoords/Cartesian.py +41 -0
- pysisyphus/intcoords/CartesianCoords.py +140 -0
- pysisyphus/intcoords/Coords.py +56 -0
- pysisyphus/intcoords/DLC.py +197 -0
- pysisyphus/intcoords/DistanceFunction.py +34 -0
- pysisyphus/intcoords/DummyImproper.py +70 -0
- pysisyphus/intcoords/DummyTorsion.py +72 -0
- pysisyphus/intcoords/LinearBend.py +105 -0
- pysisyphus/intcoords/LinearDisplacement.py +80 -0
- pysisyphus/intcoords/OutOfPlane.py +59 -0
- pysisyphus/intcoords/PrimTypes.py +286 -0
- pysisyphus/intcoords/Primitive.py +137 -0
- pysisyphus/intcoords/RedundantCoords.py +659 -0
- pysisyphus/intcoords/RobustTorsion.py +59 -0
- pysisyphus/intcoords/Rotation.py +147 -0
- pysisyphus/intcoords/Stretch.py +31 -0
- pysisyphus/intcoords/Torsion.py +101 -0
- pysisyphus/intcoords/Torsion2.py +25 -0
- pysisyphus/intcoords/Translation.py +45 -0
- pysisyphus/intcoords/__init__.py +61 -0
- pysisyphus/intcoords/augment_bonds.py +126 -0
- pysisyphus/intcoords/derivatives.py +10512 -0
- pysisyphus/intcoords/eval.py +80 -0
- pysisyphus/intcoords/exceptions.py +37 -0
- pysisyphus/intcoords/findiffs.py +48 -0
- pysisyphus/intcoords/generate_derivatives.py +414 -0
- pysisyphus/intcoords/helpers.py +235 -0
- pysisyphus/intcoords/logging_conf.py +10 -0
- pysisyphus/intcoords/mp_derivatives.py +10836 -0
- pysisyphus/intcoords/setup.py +962 -0
- pysisyphus/intcoords/setup_fast.py +176 -0
- pysisyphus/intcoords/update.py +272 -0
- pysisyphus/intcoords/valid.py +89 -0
- pysisyphus/interpolate/Geodesic.py +93 -0
- pysisyphus/interpolate/IDPP.py +55 -0
- pysisyphus/interpolate/Interpolator.py +116 -0
- pysisyphus/interpolate/LST.py +70 -0
- pysisyphus/interpolate/Redund.py +152 -0
- pysisyphus/interpolate/__init__.py +9 -0
- pysisyphus/interpolate/helpers.py +34 -0
- pysisyphus/io/__init__.py +22 -0
- pysisyphus/io/aomix.py +178 -0
- pysisyphus/io/cjson.py +24 -0
- pysisyphus/io/crd.py +101 -0
- pysisyphus/io/cube.py +220 -0
- pysisyphus/io/fchk.py +184 -0
- pysisyphus/io/hdf5.py +49 -0
- pysisyphus/io/hessian.py +72 -0
- pysisyphus/io/mol2.py +146 -0
- pysisyphus/io/molden.py +293 -0
- pysisyphus/io/orca.py +189 -0
- pysisyphus/io/pdb.py +269 -0
- pysisyphus/io/psf.py +79 -0
- pysisyphus/io/pubchem.py +31 -0
- pysisyphus/io/qcschema.py +34 -0
- pysisyphus/io/sdf.py +29 -0
- pysisyphus/io/xyz.py +61 -0
- pysisyphus/io/zmat.py +175 -0
- pysisyphus/irc/DWI.py +108 -0
- pysisyphus/irc/DampedVelocityVerlet.py +134 -0
- pysisyphus/irc/Euler.py +22 -0
- pysisyphus/irc/EulerPC.py +345 -0
- pysisyphus/irc/GonzalezSchlegel.py +187 -0
- pysisyphus/irc/IMKMod.py +164 -0
- pysisyphus/irc/IRC.py +878 -0
- pysisyphus/irc/IRCDummy.py +10 -0
- pysisyphus/irc/Instanton.py +307 -0
- pysisyphus/irc/LQA.py +53 -0
- pysisyphus/irc/ModeKill.py +136 -0
- pysisyphus/irc/ParamPlot.py +53 -0
- pysisyphus/irc/RK4.py +36 -0
- pysisyphus/irc/__init__.py +31 -0
- pysisyphus/irc/initial_displ.py +219 -0
- pysisyphus/linalg.py +411 -0
- pysisyphus/line_searches/Backtracking.py +88 -0
- pysisyphus/line_searches/HagerZhang.py +184 -0
- pysisyphus/line_searches/LineSearch.py +232 -0
- pysisyphus/line_searches/StrongWolfe.py +108 -0
- pysisyphus/line_searches/__init__.py +9 -0
- pysisyphus/line_searches/interpol.py +15 -0
- pysisyphus/modefollow/NormalMode.py +40 -0
- pysisyphus/modefollow/__init__.py +10 -0
- pysisyphus/modefollow/davidson.py +199 -0
- pysisyphus/modefollow/lanczos.py +95 -0
- pysisyphus/optimizers/BFGS.py +99 -0
- pysisyphus/optimizers/BacktrackingOptimizer.py +113 -0
- pysisyphus/optimizers/ConjugateGradient.py +98 -0
- pysisyphus/optimizers/CubicNewton.py +75 -0
- pysisyphus/optimizers/FIRE.py +113 -0
- pysisyphus/optimizers/HessianOptimizer.py +1176 -0
- pysisyphus/optimizers/LBFGS.py +228 -0
- pysisyphus/optimizers/LayerOpt.py +411 -0
- pysisyphus/optimizers/MicroOptimizer.py +169 -0
- pysisyphus/optimizers/NCOptimizer.py +90 -0
- pysisyphus/optimizers/Optimizer.py +1084 -0
- pysisyphus/optimizers/PreconLBFGS.py +260 -0
- pysisyphus/optimizers/PreconSteepestDescent.py +7 -0
- pysisyphus/optimizers/QuickMin.py +74 -0
- pysisyphus/optimizers/RFOptimizer.py +181 -0
- pysisyphus/optimizers/RSA.py +99 -0
- pysisyphus/optimizers/StabilizedQNMethod.py +248 -0
- pysisyphus/optimizers/SteepestDescent.py +23 -0
- pysisyphus/optimizers/StringOptimizer.py +173 -0
- pysisyphus/optimizers/__init__.py +41 -0
- pysisyphus/optimizers/closures.py +301 -0
- pysisyphus/optimizers/cls_map.py +58 -0
- pysisyphus/optimizers/exceptions.py +6 -0
- pysisyphus/optimizers/gdiis.py +280 -0
- pysisyphus/optimizers/guess_hessians.py +311 -0
- pysisyphus/optimizers/hessian_updates.py +355 -0
- pysisyphus/optimizers/poly_fit.py +285 -0
- pysisyphus/optimizers/precon.py +153 -0
- pysisyphus/optimizers/restrict_step.py +24 -0
- pysisyphus/pack.py +172 -0
- pysisyphus/peakdetect.py +948 -0
- pysisyphus/plot.py +1031 -0
- pysisyphus/run.py +2106 -0
- pysisyphus/socket_helper.py +74 -0
- pysisyphus/stocastic/FragmentKick.py +132 -0
- pysisyphus/stocastic/Kick.py +81 -0
- pysisyphus/stocastic/Pipeline.py +303 -0
- pysisyphus/stocastic/__init__.py +21 -0
- pysisyphus/stocastic/align.py +127 -0
- pysisyphus/testing.py +96 -0
- pysisyphus/thermo.py +156 -0
- pysisyphus/trj.py +824 -0
- pysisyphus/tsoptimizers/RSIRFOptimizer.py +56 -0
- pysisyphus/tsoptimizers/RSPRFOptimizer.py +182 -0
- pysisyphus/tsoptimizers/TRIM.py +59 -0
- pysisyphus/tsoptimizers/TSHessianOptimizer.py +463 -0
- pysisyphus/tsoptimizers/__init__.py +23 -0
- pysisyphus/wavefunction/Basis.py +239 -0
- pysisyphus/wavefunction/DIIS.py +76 -0
- pysisyphus/wavefunction/__init__.py +25 -0
- pysisyphus/wavefunction/build_ext.py +42 -0
- pysisyphus/wavefunction/cart2sph.py +190 -0
- pysisyphus/wavefunction/diabatization.py +304 -0
- pysisyphus/wavefunction/excited_states.py +435 -0
- pysisyphus/wavefunction/gen_ints.py +1811 -0
- pysisyphus/wavefunction/helpers.py +104 -0
- pysisyphus/wavefunction/ints/__init__.py +0 -0
- pysisyphus/wavefunction/ints/boys.py +193 -0
- pysisyphus/wavefunction/ints/boys_table_N_64_xasym_27.1_step_0.01.npy +0 -0
- pysisyphus/wavefunction/ints/cart_gto3d.py +176 -0
- pysisyphus/wavefunction/ints/coulomb3d.py +25928 -0
- pysisyphus/wavefunction/ints/diag_quadrupole3d.py +10036 -0
- pysisyphus/wavefunction/ints/dipole3d.py +8762 -0
- pysisyphus/wavefunction/ints/int2c2e3d.py +7198 -0
- pysisyphus/wavefunction/ints/int3c2e3d_sph.py +65040 -0
- pysisyphus/wavefunction/ints/kinetic3d.py +8240 -0
- pysisyphus/wavefunction/ints/ovlp3d.py +3777 -0
- pysisyphus/wavefunction/ints/quadrupole3d.py +15054 -0
- pysisyphus/wavefunction/ints/self_ovlp3d.py +198 -0
- pysisyphus/wavefunction/localization.py +458 -0
- pysisyphus/wavefunction/multipole.py +159 -0
- pysisyphus/wavefunction/normalization.py +36 -0
- pysisyphus/wavefunction/pop_analysis.py +134 -0
- pysisyphus/wavefunction/shells.py +1171 -0
- pysisyphus/wavefunction/wavefunction.py +504 -0
- pysisyphus/wrapper/__init__.py +11 -0
- pysisyphus/wrapper/exceptions.py +2 -0
- pysisyphus/wrapper/jmol.py +120 -0
- pysisyphus/wrapper/mwfn.py +169 -0
- pysisyphus/wrapper/packmol.py +71 -0
- pysisyphus/xyzloader.py +168 -0
- pysisyphus/yaml_mods.py +45 -0
- thermoanalysis/LICENSE +674 -0
- thermoanalysis/QCData.py +244 -0
- thermoanalysis/__init__.py +0 -0
- thermoanalysis/config.py +3 -0
- thermoanalysis/constants.py +20 -0
- thermoanalysis/thermo.py +1011 -0
pysisyphus/elem_data.py
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# Taken from periodictable-1.5.0
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MASS_DICT = {
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"x": 1., # dummy atom
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"n": 14.0067,
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"h": 1.00794,
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"f": 18.9984032,
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"ne": 20.1797,
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"na": 22.98977,
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"mg": 24.305,
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+
"al": 26.981538,
|
|
22
|
+
"si": 28.0855,
|
|
23
|
+
"p": 30.973761,
|
|
24
|
+
"s": 32.065,
|
|
25
|
+
"cl": 35.453,
|
|
26
|
+
"ar": 39.948,
|
|
27
|
+
"k": 39.0983,
|
|
28
|
+
"ca": 40.078,
|
|
29
|
+
"sc": 44.95591,
|
|
30
|
+
"ti": 47.867,
|
|
31
|
+
"v": 50.9415,
|
|
32
|
+
"cr": 51.9961,
|
|
33
|
+
"mn": 54.938049,
|
|
34
|
+
"fe": 55.845,
|
|
35
|
+
"co": 58.9332,
|
|
36
|
+
"ni": 58.6934,
|
|
37
|
+
"cu": 63.546,
|
|
38
|
+
"zn": 65.409,
|
|
39
|
+
"ga": 69.723,
|
|
40
|
+
"ge": 72.64,
|
|
41
|
+
"as": 74.9216,
|
|
42
|
+
"se": 78.96,
|
|
43
|
+
"br": 79.904,
|
|
44
|
+
"kr": 83.798,
|
|
45
|
+
"rb": 85.4678,
|
|
46
|
+
"sr": 87.62,
|
|
47
|
+
"y": 88.90585,
|
|
48
|
+
"zr": 91.224,
|
|
49
|
+
"nb": 92.90638,
|
|
50
|
+
"mo": 95.94,
|
|
51
|
+
"tc": 98,
|
|
52
|
+
"ru": 101.07,
|
|
53
|
+
"rh": 102.9055,
|
|
54
|
+
"pd": 106.42,
|
|
55
|
+
"ag": 107.8682,
|
|
56
|
+
"cd": 112.411,
|
|
57
|
+
"in": 114.818,
|
|
58
|
+
"sn": 118.71,
|
|
59
|
+
"sb": 121.76,
|
|
60
|
+
"te": 127.6,
|
|
61
|
+
"i": 126.90447,
|
|
62
|
+
"xe": 131.293,
|
|
63
|
+
"cs": 132.90545,
|
|
64
|
+
"ba": 137.327,
|
|
65
|
+
"la": 138.9055,
|
|
66
|
+
"ce": 140.116,
|
|
67
|
+
"pr": 140.90765,
|
|
68
|
+
"nd": 144.24,
|
|
69
|
+
"pm": 145,
|
|
70
|
+
"sm": 150.36,
|
|
71
|
+
"eu": 151.964,
|
|
72
|
+
"gd": 157.25,
|
|
73
|
+
"tb": 158.92534,
|
|
74
|
+
"dy": 162.5,
|
|
75
|
+
"ho": 164.93032,
|
|
76
|
+
"er": 167.259,
|
|
77
|
+
"tm": 168.93421,
|
|
78
|
+
"yb": 173.04,
|
|
79
|
+
"lu": 174.967,
|
|
80
|
+
"hf": 178.49,
|
|
81
|
+
"ta": 180.9479,
|
|
82
|
+
"w": 183.84,
|
|
83
|
+
"re": 186.207,
|
|
84
|
+
"os": 190.23,
|
|
85
|
+
"ir": 192.217,
|
|
86
|
+
"pt": 195.078,
|
|
87
|
+
"au": 196.96655,
|
|
88
|
+
"hg": 200.59,
|
|
89
|
+
"tl": 204.3833,
|
|
90
|
+
"pb": 207.2,
|
|
91
|
+
"bi": 208.98038,
|
|
92
|
+
"po": 209,
|
|
93
|
+
"at": 210,
|
|
94
|
+
"rn": 222,
|
|
95
|
+
"fr": 223,
|
|
96
|
+
"ra": 226,
|
|
97
|
+
"ac": 227,
|
|
98
|
+
"th": 232.0381,
|
|
99
|
+
"pa": 231.03588,
|
|
100
|
+
"u": 238.02891,
|
|
101
|
+
"np": 237,
|
|
102
|
+
"pu": 244,
|
|
103
|
+
"am": 243,
|
|
104
|
+
"cm": 247,
|
|
105
|
+
"bk": 247,
|
|
106
|
+
"cf": 251,
|
|
107
|
+
"es": 252,
|
|
108
|
+
"fm": 257,
|
|
109
|
+
"md": 258,
|
|
110
|
+
"no": 259,
|
|
111
|
+
"lr": 262,
|
|
112
|
+
"rf": 261,
|
|
113
|
+
"db": 262,
|
|
114
|
+
"sg": 266,
|
|
115
|
+
"bh": 264,
|
|
116
|
+
"hs": 277,
|
|
117
|
+
"mt": 268,
|
|
118
|
+
"ds": 281,
|
|
119
|
+
"rg": 272,
|
|
120
|
+
"cn": 285,
|
|
121
|
+
"nh": 286,
|
|
122
|
+
"fl": 289,
|
|
123
|
+
"mc": 289,
|
|
124
|
+
"lv": 293,
|
|
125
|
+
"ts": 294,
|
|
126
|
+
"og": 294,
|
|
127
|
+
}
|
|
128
|
+
KNOWN_ATOMS = tuple(MASS_DICT.keys())
|
|
129
|
+
|
|
130
|
+
|
|
131
|
+
# Taken from periodictable-1.5.3
|
|
132
|
+
ISOTOPE_DICT = {
|
|
133
|
+
("ac", 207): 207.01209,
|
|
134
|
+
("ac", 208): 208.01149,
|
|
135
|
+
("ac", 209): 209.00957,
|
|
136
|
+
("ac", 210): 210.00926,
|
|
137
|
+
("ac", 211): 211.00765,
|
|
138
|
+
("ac", 212): 212.00781,
|
|
139
|
+
("ac", 213): 213.00657,
|
|
140
|
+
("ac", 214): 214.00689,
|
|
141
|
+
("ac", 215): 215.00645,
|
|
142
|
+
("ac", 216): 216.008721,
|
|
143
|
+
("ac", 217): 217.009333,
|
|
144
|
+
("ac", 218): 218.01163,
|
|
145
|
+
("ac", 219): 219.0124,
|
|
146
|
+
("ac", 220): 220.01475,
|
|
147
|
+
("ac", 221): 221.01558,
|
|
148
|
+
("ac", 222): 222.017829,
|
|
149
|
+
("ac", 223): 223.019126,
|
|
150
|
+
("ac", 224): 224.021708,
|
|
151
|
+
("ac", 225): 225.023221,
|
|
152
|
+
("ac", 226): 226.02609,
|
|
153
|
+
("ac", 227): 227.027747,
|
|
154
|
+
("ac", 228): 228.0310148,
|
|
155
|
+
("ac", 229): 229.03293,
|
|
156
|
+
("ac", 230): 230.03603,
|
|
157
|
+
("ac", 231): 231.03855,
|
|
158
|
+
("ac", 232): 232.04202,
|
|
159
|
+
("ac", 233): 233.04455,
|
|
160
|
+
("ac", 234): 234.04842,
|
|
161
|
+
("ac", 235): 235.0511,
|
|
162
|
+
("ac", 236): 236.05518,
|
|
163
|
+
("ag", 94): 93.94278,
|
|
164
|
+
("ag", 95): 94.93548,
|
|
165
|
+
("ag", 96): 95.93068,
|
|
166
|
+
("ag", 97): 96.924,
|
|
167
|
+
("ag", 98): 97.92176,
|
|
168
|
+
("ag", 99): 98.9176,
|
|
169
|
+
("ag", 100): 99.91607,
|
|
170
|
+
("ag", 101): 100.9128,
|
|
171
|
+
("ag", 102): 101.912,
|
|
172
|
+
("ag", 103): 102.908972,
|
|
173
|
+
("ag", 104): 103.908628,
|
|
174
|
+
("ag", 105): 104.906528,
|
|
175
|
+
("ag", 106): 105.906666,
|
|
176
|
+
("ag", 107): 106.905093,
|
|
177
|
+
("ag", 108): 107.905954,
|
|
178
|
+
("ag", 109): 108.904756,
|
|
179
|
+
("ag", 110): 109.90611,
|
|
180
|
+
("ag", 111): 110.905295,
|
|
181
|
+
("ag", 112): 111.907004,
|
|
182
|
+
("ag", 113): 112.906566,
|
|
183
|
+
("ag", 114): 113.908808,
|
|
184
|
+
("ag", 115): 114.90876,
|
|
185
|
+
("ag", 116): 115.91136,
|
|
186
|
+
("ag", 117): 116.91168,
|
|
187
|
+
("ag", 118): 117.91458,
|
|
188
|
+
("ag", 119): 118.91567,
|
|
189
|
+
("ag", 120): 119.91879,
|
|
190
|
+
("ag", 121): 120.91985,
|
|
191
|
+
("ag", 122): 121.92332,
|
|
192
|
+
("ag", 123): 122.9249,
|
|
193
|
+
("ag", 124): 123.92853,
|
|
194
|
+
("ag", 125): 124.93054,
|
|
195
|
+
("ag", 126): 125.9345,
|
|
196
|
+
("ag", 127): 126.93688,
|
|
197
|
+
("al", 21): 21.02804,
|
|
198
|
+
("al", 22): 22.01952,
|
|
199
|
+
("al", 23): 23.007265,
|
|
200
|
+
("al", 24): 23.999941,
|
|
201
|
+
("al", 25): 24.9904286,
|
|
202
|
+
("al", 26): 25.98689166,
|
|
203
|
+
("al", 27): 26.98153844,
|
|
204
|
+
("al", 28): 27.98191018,
|
|
205
|
+
("al", 29): 28.9804448,
|
|
206
|
+
("al", 30): 29.98296,
|
|
207
|
+
("al", 31): 30.983946,
|
|
208
|
+
("al", 32): 31.98812,
|
|
209
|
+
("al", 33): 32.99087,
|
|
210
|
+
("al", 34): 33.99693,
|
|
211
|
+
("al", 35): 34.99994,
|
|
212
|
+
("al", 36): 36.00635,
|
|
213
|
+
("al", 37): 37.01031,
|
|
214
|
+
("al", 38): 38.0169,
|
|
215
|
+
("al", 39): 39.0219,
|
|
216
|
+
("am", 231): 231.04556,
|
|
217
|
+
("am", 232): 232.04659,
|
|
218
|
+
("am", 233): 233.04647,
|
|
219
|
+
("am", 234): 234.04779,
|
|
220
|
+
("am", 235): 235.04803,
|
|
221
|
+
("am", 236): 236.04957,
|
|
222
|
+
("am", 237): 237.04997,
|
|
223
|
+
("am", 238): 238.05198,
|
|
224
|
+
("am", 239): 239.053018,
|
|
225
|
+
("am", 240): 240.055288,
|
|
226
|
+
("am", 241): 241.0568229,
|
|
227
|
+
("am", 242): 242.059543,
|
|
228
|
+
("am", 243): 243.0613727,
|
|
229
|
+
("am", 244): 244.0642794,
|
|
230
|
+
("am", 245): 245.066445,
|
|
231
|
+
("am", 246): 246.069768,
|
|
232
|
+
("am", 247): 247.07209,
|
|
233
|
+
("am", 248): 248.07575,
|
|
234
|
+
("am", 249): 249.07848,
|
|
235
|
+
("ar", 30): 30.02156,
|
|
236
|
+
("ar", 31): 31.01213,
|
|
237
|
+
("ar", 32): 31.99766,
|
|
238
|
+
("ar", 33): 32.98993,
|
|
239
|
+
("ar", 34): 33.98027,
|
|
240
|
+
("ar", 35): 34.9752567,
|
|
241
|
+
("ar", 36): 35.96754628,
|
|
242
|
+
("ar", 37): 36.9667759,
|
|
243
|
+
("ar", 38): 37.9627322,
|
|
244
|
+
("ar", 39): 38.964313,
|
|
245
|
+
("ar", 40): 39.962383123,
|
|
246
|
+
("ar", 41): 40.9645008,
|
|
247
|
+
("ar", 42): 41.96305,
|
|
248
|
+
("ar", 43): 42.96567,
|
|
249
|
+
("ar", 44): 43.965365,
|
|
250
|
+
("ar", 45): 44.96809,
|
|
251
|
+
("ar", 46): 45.96809,
|
|
252
|
+
("ar", 47): 46.97219,
|
|
253
|
+
("ar", 48): 47.97507,
|
|
254
|
+
("ar", 49): 48.98218,
|
|
255
|
+
("ar", 50): 49.98594,
|
|
256
|
+
("ar", 51): 50.99324,
|
|
257
|
+
("ar", 52): 51.99817,
|
|
258
|
+
("ar", 53): 53.00623,
|
|
259
|
+
("as", 60): 59.99313,
|
|
260
|
+
("as", 61): 60.98062,
|
|
261
|
+
("as", 62): 61.9732,
|
|
262
|
+
("as", 63): 62.96369,
|
|
263
|
+
("as", 64): 63.95757,
|
|
264
|
+
("as", 65): 64.94948,
|
|
265
|
+
("as", 66): 65.94437,
|
|
266
|
+
("as", 67): 66.93919,
|
|
267
|
+
("as", 68): 67.93679,
|
|
268
|
+
("as", 69): 68.93228,
|
|
269
|
+
("as", 70): 69.93093,
|
|
270
|
+
("as", 71): 70.927115,
|
|
271
|
+
("as", 72): 71.926753,
|
|
272
|
+
("as", 73): 72.923825,
|
|
273
|
+
("as", 74): 73.9239291,
|
|
274
|
+
("as", 75): 74.9215964,
|
|
275
|
+
("as", 76): 75.9223939,
|
|
276
|
+
("as", 77): 76.9206477,
|
|
277
|
+
("as", 78): 77.921829,
|
|
278
|
+
("as", 79): 78.920948,
|
|
279
|
+
("as", 80): 79.922578,
|
|
280
|
+
("as", 81): 80.922133,
|
|
281
|
+
("as", 82): 81.9245,
|
|
282
|
+
("as", 83): 82.92498,
|
|
283
|
+
("as", 84): 83.92906,
|
|
284
|
+
("as", 85): 84.93181,
|
|
285
|
+
("as", 86): 85.93623,
|
|
286
|
+
("as", 87): 86.93958,
|
|
287
|
+
("as", 88): 87.94456,
|
|
288
|
+
("as", 89): 88.94923,
|
|
289
|
+
("at", 193): 193.00019,
|
|
290
|
+
("at", 194): 193.99897,
|
|
291
|
+
("at", 195): 194.99655,
|
|
292
|
+
("at", 196): 195.9957,
|
|
293
|
+
("at", 197): 196.99329,
|
|
294
|
+
("at", 198): 197.99275,
|
|
295
|
+
("at", 199): 198.99063,
|
|
296
|
+
("at", 200): 199.99029,
|
|
297
|
+
("at", 201): 200.98849,
|
|
298
|
+
("at", 202): 201.98845,
|
|
299
|
+
("at", 203): 202.98685,
|
|
300
|
+
("at", 204): 203.98726,
|
|
301
|
+
("at", 205): 204.98604,
|
|
302
|
+
("at", 206): 205.9866,
|
|
303
|
+
("at", 207): 206.985776,
|
|
304
|
+
("at", 208): 207.986583,
|
|
305
|
+
("at", 209): 208.986159,
|
|
306
|
+
("at", 210): 209.987131,
|
|
307
|
+
("at", 211): 210.987481,
|
|
308
|
+
("at", 212): 211.990735,
|
|
309
|
+
("at", 213): 212.992921,
|
|
310
|
+
("at", 214): 213.996356,
|
|
311
|
+
("at", 215): 214.998641,
|
|
312
|
+
("at", 216): 216.002409,
|
|
313
|
+
("at", 217): 217.00471,
|
|
314
|
+
("at", 218): 218.008681,
|
|
315
|
+
("at", 219): 219.0113,
|
|
316
|
+
("at", 220): 220.0153,
|
|
317
|
+
("at", 221): 221.01814,
|
|
318
|
+
("at", 222): 222.02233,
|
|
319
|
+
("at", 223): 223.02534,
|
|
320
|
+
("au", 171): 170.99177,
|
|
321
|
+
("au", 172): 171.99011,
|
|
322
|
+
("au", 173): 172.9864,
|
|
323
|
+
("au", 174): 173.98492,
|
|
324
|
+
("au", 175): 174.98155,
|
|
325
|
+
("au", 176): 175.98027,
|
|
326
|
+
("au", 177): 176.97722,
|
|
327
|
+
("au", 178): 177.97598,
|
|
328
|
+
("au", 179): 178.97341,
|
|
329
|
+
("au", 180): 179.9724,
|
|
330
|
+
("au", 181): 180.96995,
|
|
331
|
+
("au", 182): 181.96962,
|
|
332
|
+
("au", 183): 182.96762,
|
|
333
|
+
("au", 184): 183.96747,
|
|
334
|
+
("au", 185): 184.96581,
|
|
335
|
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780
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793
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794
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796
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797
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798
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800
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814
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816
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820
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825
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827
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828
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829
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830
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832
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833
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838
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840
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866
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901
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902
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922
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925
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926
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927
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928
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929
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930
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931
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932
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937
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938
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940
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965
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968
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969
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971
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972
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974
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977
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978
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980
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981
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982
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983
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984
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985
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986
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987
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988
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990
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995
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996
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997
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998
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999
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1000
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1001
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1002
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1003
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1004
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1005
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1006
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1007
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1008
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1009
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1010
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1011
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1012
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1013
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1014
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1015
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1016
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1017
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1018
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1019
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1020
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1021
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1022
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1023
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1024
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1025
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1026
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1027
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1028
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1029
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1030
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1031
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1032
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1033
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1034
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1035
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1036
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1037
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1038
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1039
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1040
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1041
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1042
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1043
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1044
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1045
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1046
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1047
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1048
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1049
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1050
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1051
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1052
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1053
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1054
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1055
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1056
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1057
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1058
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1059
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1060
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1061
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1062
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1063
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1064
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1065
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1066
|
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1067
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1068
|
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1069
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1070
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1071
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1072
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1073
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1074
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1075
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1076
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1077
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1078
|
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1079
|
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1080
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1081
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1082
|
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1083
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1084
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1085
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1086
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1087
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1088
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1089
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1090
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1091
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1092
|
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1093
|
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1094
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1095
|
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1096
|
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1097
|
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|
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1098
|
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1099
|
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|
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1100
|
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|
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1101
|
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1102
|
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1103
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1104
|
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|
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1105
|
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|
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1106
|
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|
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1107
|
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|
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1108
|
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|
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1109
|
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1110
|
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1111
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|
1112
|
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1113
|
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1114
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1115
|
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1116
|
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1117
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|
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1118
|
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|
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1119
|
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|
|
1120
|
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|
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1121
|
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|
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1122
|
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|
|
1123
|
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|
|
1124
|
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|
|
1125
|
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|
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1126
|
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("ge", 85): 84.94269,
|
|
1127
|
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|
|
1128
|
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|
|
1129
|
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1130
|
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1131
|
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1132
|
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1133
|
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("h", 6): 6.04494,
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1134
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|
|
1135
|
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|
|
1136
|
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1137
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|
1138
|
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|
|
1139
|
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1140
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|
1141
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|
1142
|
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1143
|
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1144
|
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|
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1145
|
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1146
|
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1147
|
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1148
|
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1149
|
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1150
|
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|
|
1151
|
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|
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1152
|
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1153
|
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|
1154
|
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|
1155
|
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1156
|
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|
|
1157
|
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|
|
1158
|
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1159
|
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|
1160
|
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|
1161
|
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|
|
1162
|
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|
|
1163
|
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|
|
1164
|
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|
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1165
|
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1166
|
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1167
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1168
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|
1169
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1170
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1171
|
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|
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1172
|
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|
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1173
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|
1174
|
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|
|
1175
|
+
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|
|
1176
|
+
("hg", 176): 175.98741,
|
|
1177
|
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("hg", 177): 176.98634,
|
|
1178
|
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("hg", 178): 177.982476,
|
|
1179
|
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|
|
1180
|
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|
|
1181
|
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("hg", 181): 180.97781,
|
|
1182
|
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|
|
1183
|
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|
|
1184
|
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|
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1185
|
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|
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1186
|
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|
|
1187
|
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|
|
1188
|
+
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|
|
1189
|
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("hg", 189): 188.96813,
|
|
1190
|
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("hg", 190): 189.96628,
|
|
1191
|
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|
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1192
|
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("hg", 192): 191.96557,
|
|
1193
|
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|
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1194
|
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1195
|
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|
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1196
|
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|
|
1197
|
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|
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1198
|
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1199
|
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|
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1200
|
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|
|
1201
|
+
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|
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1202
|
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|
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1203
|
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|
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1204
|
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|
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1205
|
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|
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1206
|
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|
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1207
|
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1208
|
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1209
|
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|
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1210
|
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|
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1211
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1212
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1213
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|
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1214
|
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1215
|
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1371
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1401
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1508
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|
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1509
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|
|
1510
|
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|
|
1511
|
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|
|
1512
|
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|
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1528
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1530
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|
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1723
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1724
|
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1725
|
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+
("o", 15): 15.0030654,
|
|
1791
|
+
("o", 16): 15.9949146221,
|
|
1792
|
+
("o", 17): 16.9991315,
|
|
1793
|
+
("o", 18): 17.9991604,
|
|
1794
|
+
("o", 19): 19.003579,
|
|
1795
|
+
("o", 20): 20.0040762,
|
|
1796
|
+
("o", 21): 21.008655,
|
|
1797
|
+
("o", 22): 22.00997,
|
|
1798
|
+
("o", 23): 23.01569,
|
|
1799
|
+
("o", 24): 24.02037,
|
|
1800
|
+
("o", 25): 25.02914,
|
|
1801
|
+
("o", 26): 26.03775,
|
|
1802
|
+
("og", 294): None,
|
|
1803
|
+
("os", 162): 161.98382,
|
|
1804
|
+
("os", 163): 162.98205,
|
|
1805
|
+
("os", 164): 163.97793,
|
|
1806
|
+
("os", 165): 164.97648,
|
|
1807
|
+
("os", 166): 165.97253,
|
|
1808
|
+
("os", 167): 166.97155,
|
|
1809
|
+
("os", 168): 167.96783,
|
|
1810
|
+
("os", 169): 168.96708,
|
|
1811
|
+
("os", 170): 169.96357,
|
|
1812
|
+
("os", 171): 170.96304,
|
|
1813
|
+
("os", 172): 171.96008,
|
|
1814
|
+
("os", 173): 172.95979,
|
|
1815
|
+
("os", 174): 173.95712,
|
|
1816
|
+
("os", 175): 174.95708,
|
|
1817
|
+
("os", 176): 175.95495,
|
|
1818
|
+
("os", 177): 176.95505,
|
|
1819
|
+
("os", 178): 177.95335,
|
|
1820
|
+
("os", 179): 178.95395,
|
|
1821
|
+
("os", 180): 179.95235,
|
|
1822
|
+
("os", 181): 180.95327,
|
|
1823
|
+
("os", 182): 181.952186,
|
|
1824
|
+
("os", 183): 182.95311,
|
|
1825
|
+
("os", 184): 183.952491,
|
|
1826
|
+
("os", 185): 184.954043,
|
|
1827
|
+
("os", 186): 185.953838,
|
|
1828
|
+
("os", 187): 186.9557479,
|
|
1829
|
+
("os", 188): 187.955836,
|
|
1830
|
+
("os", 189): 188.9581449,
|
|
1831
|
+
("os", 190): 189.958445,
|
|
1832
|
+
("os", 191): 190.960928,
|
|
1833
|
+
("os", 192): 191.961479,
|
|
1834
|
+
("os", 193): 192.964148,
|
|
1835
|
+
("os", 194): 193.965179,
|
|
1836
|
+
("os", 195): 194.96812,
|
|
1837
|
+
("os", 196): 195.96962,
|
|
1838
|
+
("p", 24): 24.03435,
|
|
1839
|
+
("p", 25): 25.02026,
|
|
1840
|
+
("p", 26): 26.01178,
|
|
1841
|
+
("p", 27): 26.99919,
|
|
1842
|
+
("p", 28): 27.992312,
|
|
1843
|
+
("p", 29): 28.9818014,
|
|
1844
|
+
("p", 30): 29.9783138,
|
|
1845
|
+
("p", 31): 30.97376151,
|
|
1846
|
+
("p", 32): 31.97390716,
|
|
1847
|
+
("p", 33): 32.9717253,
|
|
1848
|
+
("p", 34): 33.973636,
|
|
1849
|
+
("p", 35): 34.9733142,
|
|
1850
|
+
("p", 36): 35.97826,
|
|
1851
|
+
("p", 37): 36.97961,
|
|
1852
|
+
("p", 38): 37.98447,
|
|
1853
|
+
("p", 39): 38.98642,
|
|
1854
|
+
("p", 40): 39.99105,
|
|
1855
|
+
("p", 41): 40.9948,
|
|
1856
|
+
("p", 42): 42.00009,
|
|
1857
|
+
("p", 43): 43.00331,
|
|
1858
|
+
("p", 44): 44.00988,
|
|
1859
|
+
("p", 45): 45.01514,
|
|
1860
|
+
("p", 46): 46.02383,
|
|
1861
|
+
("pa", 213): 213.02118,
|
|
1862
|
+
("pa", 214): 214.02074,
|
|
1863
|
+
("pa", 215): 215.0191,
|
|
1864
|
+
("pa", 216): 216.01911,
|
|
1865
|
+
("pa", 217): 217.01829,
|
|
1866
|
+
("pa", 218): 218.02001,
|
|
1867
|
+
("pa", 219): 219.01988,
|
|
1868
|
+
("pa", 220): 220.02188,
|
|
1869
|
+
("pa", 221): 221.02186,
|
|
1870
|
+
("pa", 222): 222.02373,
|
|
1871
|
+
("pa", 223): 223.02396,
|
|
1872
|
+
("pa", 224): 224.02561,
|
|
1873
|
+
("pa", 225): 225.02612,
|
|
1874
|
+
("pa", 226): 226.027933,
|
|
1875
|
+
("pa", 227): 227.028793,
|
|
1876
|
+
("pa", 228): 228.031037,
|
|
1877
|
+
("pa", 229): 229.032089,
|
|
1878
|
+
("pa", 230): 230.034533,
|
|
1879
|
+
("pa", 231): 231.0358789,
|
|
1880
|
+
("pa", 232): 232.038582,
|
|
1881
|
+
("pa", 233): 233.0402402,
|
|
1882
|
+
("pa", 234): 234.043302,
|
|
1883
|
+
("pa", 235): 235.04544,
|
|
1884
|
+
("pa", 236): 236.04868,
|
|
1885
|
+
("pa", 237): 237.05114,
|
|
1886
|
+
("pa", 238): 238.0545,
|
|
1887
|
+
("pa", 239): 239.05713,
|
|
1888
|
+
("pa", 240): 240.06098,
|
|
1889
|
+
("pb", 181): 180.99671,
|
|
1890
|
+
("pb", 182): 181.992676,
|
|
1891
|
+
("pb", 183): 182.99193,
|
|
1892
|
+
("pb", 184): 183.9882,
|
|
1893
|
+
("pb", 185): 184.98758,
|
|
1894
|
+
("pb", 186): 185.9843,
|
|
1895
|
+
("pb", 187): 186.98403,
|
|
1896
|
+
("pb", 188): 187.98106,
|
|
1897
|
+
("pb", 189): 188.98088,
|
|
1898
|
+
("pb", 190): 189.97818,
|
|
1899
|
+
("pb", 191): 190.9782,
|
|
1900
|
+
("pb", 192): 191.97576,
|
|
1901
|
+
("pb", 193): 192.97608,
|
|
1902
|
+
("pb", 194): 193.97397,
|
|
1903
|
+
("pb", 195): 194.97447,
|
|
1904
|
+
("pb", 196): 195.97271,
|
|
1905
|
+
("pb", 197): 196.97338,
|
|
1906
|
+
("pb", 198): 197.97198,
|
|
1907
|
+
("pb", 199): 198.97291,
|
|
1908
|
+
("pb", 200): 199.971816,
|
|
1909
|
+
("pb", 201): 200.97285,
|
|
1910
|
+
("pb", 202): 201.972144,
|
|
1911
|
+
("pb", 203): 202.973375,
|
|
1912
|
+
("pb", 204): 203.973029,
|
|
1913
|
+
("pb", 205): 204.974467,
|
|
1914
|
+
("pb", 206): 205.974449,
|
|
1915
|
+
("pb", 207): 206.975881,
|
|
1916
|
+
("pb", 208): 207.976636,
|
|
1917
|
+
("pb", 209): 208.981075,
|
|
1918
|
+
("pb", 210): 209.984173,
|
|
1919
|
+
("pb", 211): 210.988731,
|
|
1920
|
+
("pb", 212): 211.9918875,
|
|
1921
|
+
("pb", 213): 212.9965,
|
|
1922
|
+
("pb", 214): 213.9997981,
|
|
1923
|
+
("pd", 91): 90.94948,
|
|
1924
|
+
("pd", 92): 91.94042,
|
|
1925
|
+
("pd", 93): 92.93591,
|
|
1926
|
+
("pd", 94): 93.92877,
|
|
1927
|
+
("pd", 95): 94.92469,
|
|
1928
|
+
("pd", 96): 95.91822,
|
|
1929
|
+
("pd", 97): 96.91648,
|
|
1930
|
+
("pd", 98): 97.912721,
|
|
1931
|
+
("pd", 99): 98.911768,
|
|
1932
|
+
("pd", 100): 99.908505,
|
|
1933
|
+
("pd", 101): 100.908289,
|
|
1934
|
+
("pd", 102): 101.905608,
|
|
1935
|
+
("pd", 103): 102.906087,
|
|
1936
|
+
("pd", 104): 103.904035,
|
|
1937
|
+
("pd", 105): 104.905084,
|
|
1938
|
+
("pd", 106): 105.903483,
|
|
1939
|
+
("pd", 107): 106.905128,
|
|
1940
|
+
("pd", 108): 107.903894,
|
|
1941
|
+
("pd", 109): 108.905954,
|
|
1942
|
+
("pd", 110): 109.905152,
|
|
1943
|
+
("pd", 111): 110.90764,
|
|
1944
|
+
("pd", 112): 111.907313,
|
|
1945
|
+
("pd", 113): 112.91015,
|
|
1946
|
+
("pd", 114): 113.910365,
|
|
1947
|
+
("pd", 115): 114.91368,
|
|
1948
|
+
("pd", 116): 115.91416,
|
|
1949
|
+
("pd", 117): 116.91784,
|
|
1950
|
+
("pd", 118): 117.91898,
|
|
1951
|
+
("pd", 119): 118.92268,
|
|
1952
|
+
("pd", 120): 119.92403,
|
|
1953
|
+
("pd", 121): 120.92818,
|
|
1954
|
+
("pd", 122): 121.9298,
|
|
1955
|
+
("pd", 123): 122.93426,
|
|
1956
|
+
("pm", 128): 127.94826,
|
|
1957
|
+
("pm", 129): 128.94316,
|
|
1958
|
+
("pm", 130): 129.94045,
|
|
1959
|
+
("pm", 131): 130.9358,
|
|
1960
|
+
("pm", 132): 131.93375,
|
|
1961
|
+
("pm", 133): 132.92972,
|
|
1962
|
+
("pm", 134): 133.92849,
|
|
1963
|
+
("pm", 135): 134.92462,
|
|
1964
|
+
("pm", 136): 135.92345,
|
|
1965
|
+
("pm", 137): 136.92071,
|
|
1966
|
+
("pm", 138): 137.91945,
|
|
1967
|
+
("pm", 139): 138.91676,
|
|
1968
|
+
("pm", 140): 139.9158,
|
|
1969
|
+
("pm", 141): 140.913607,
|
|
1970
|
+
("pm", 142): 141.91295,
|
|
1971
|
+
("pm", 143): 142.910928,
|
|
1972
|
+
("pm", 144): 143.912586,
|
|
1973
|
+
("pm", 145): 144.912744,
|
|
1974
|
+
("pm", 146): 145.914692,
|
|
1975
|
+
("pm", 147): 146.915134,
|
|
1976
|
+
("pm", 148): 147.917468,
|
|
1977
|
+
("pm", 149): 148.918329,
|
|
1978
|
+
("pm", 150): 149.920979,
|
|
1979
|
+
("pm", 151): 150.921203,
|
|
1980
|
+
("pm", 152): 151.92349,
|
|
1981
|
+
("pm", 153): 152.924113,
|
|
1982
|
+
("pm", 154): 153.92655,
|
|
1983
|
+
("pm", 155): 154.9281,
|
|
1984
|
+
("pm", 156): 155.93106,
|
|
1985
|
+
("pm", 157): 156.9332,
|
|
1986
|
+
("pm", 158): 157.93669,
|
|
1987
|
+
("pm", 159): 158.93913,
|
|
1988
|
+
("pm", 160): 159.94299,
|
|
1989
|
+
("pm", 161): 160.94586,
|
|
1990
|
+
("pm", 162): 161.95029,
|
|
1991
|
+
("pm", 163): 162.95352,
|
|
1992
|
+
("po", 190): 189.99511,
|
|
1993
|
+
("po", 191): 190.99465,
|
|
1994
|
+
("po", 192): 191.99152,
|
|
1995
|
+
("po", 193): 192.9911,
|
|
1996
|
+
("po", 194): 193.98828,
|
|
1997
|
+
("po", 195): 194.98805,
|
|
1998
|
+
("po", 196): 195.98551,
|
|
1999
|
+
("po", 197): 196.98557,
|
|
2000
|
+
("po", 198): 197.98334,
|
|
2001
|
+
("po", 199): 198.9836,
|
|
2002
|
+
("po", 200): 199.98174,
|
|
2003
|
+
("po", 201): 200.98221,
|
|
2004
|
+
("po", 202): 201.9807,
|
|
2005
|
+
("po", 203): 202.98141,
|
|
2006
|
+
("po", 204): 203.980307,
|
|
2007
|
+
("po", 205): 204.98117,
|
|
2008
|
+
("po", 206): 205.980465,
|
|
2009
|
+
("po", 207): 206.981578,
|
|
2010
|
+
("po", 208): 207.981231,
|
|
2011
|
+
("po", 209): 208.982416,
|
|
2012
|
+
("po", 210): 209.982857,
|
|
2013
|
+
("po", 211): 210.986637,
|
|
2014
|
+
("po", 212): 211.988852,
|
|
2015
|
+
("po", 213): 212.992843,
|
|
2016
|
+
("po", 214): 213.995186,
|
|
2017
|
+
("po", 215): 214.999415,
|
|
2018
|
+
("po", 216): 216.0019052,
|
|
2019
|
+
("po", 217): 217.00625,
|
|
2020
|
+
("po", 218): 218.0089658,
|
|
2021
|
+
("pr", 121): 120.95536,
|
|
2022
|
+
("pr", 122): 121.95165,
|
|
2023
|
+
("pr", 123): 122.94596,
|
|
2024
|
+
("pr", 124): 123.94296,
|
|
2025
|
+
("pr", 125): 124.93783,
|
|
2026
|
+
("pr", 126): 125.93531,
|
|
2027
|
+
("pr", 127): 126.93083,
|
|
2028
|
+
("pr", 128): 127.9288,
|
|
2029
|
+
("pr", 129): 128.92486,
|
|
2030
|
+
("pr", 130): 129.92338,
|
|
2031
|
+
("pr", 131): 130.92006,
|
|
2032
|
+
("pr", 132): 131.91912,
|
|
2033
|
+
("pr", 133): 132.9162,
|
|
2034
|
+
("pr", 134): 133.91567,
|
|
2035
|
+
("pr", 135): 134.91314,
|
|
2036
|
+
("pr", 136): 135.91265,
|
|
2037
|
+
("pr", 137): 136.91068,
|
|
2038
|
+
("pr", 138): 137.910749,
|
|
2039
|
+
("pr", 139): 138.908932,
|
|
2040
|
+
("pr", 140): 139.909071,
|
|
2041
|
+
("pr", 141): 140.907648,
|
|
2042
|
+
("pr", 142): 141.91004,
|
|
2043
|
+
("pr", 143): 142.910812,
|
|
2044
|
+
("pr", 144): 143.913301,
|
|
2045
|
+
("pr", 145): 144.914507,
|
|
2046
|
+
("pr", 146): 145.91759,
|
|
2047
|
+
("pr", 147): 146.91898,
|
|
2048
|
+
("pr", 148): 147.92218,
|
|
2049
|
+
("pr", 149): 148.923791,
|
|
2050
|
+
("pr", 150): 149.927,
|
|
2051
|
+
("pr", 151): 150.92823,
|
|
2052
|
+
("pr", 152): 151.9316,
|
|
2053
|
+
("pr", 153): 152.93365,
|
|
2054
|
+
("pr", 154): 153.93739,
|
|
2055
|
+
("pr", 155): 154.93999,
|
|
2056
|
+
("pr", 156): 155.94412,
|
|
2057
|
+
("pr", 157): 156.94717,
|
|
2058
|
+
("pr", 158): 157.95178,
|
|
2059
|
+
("pr", 159): 158.95523,
|
|
2060
|
+
("pt", 168): 167.98804,
|
|
2061
|
+
("pt", 169): 168.98642,
|
|
2062
|
+
("pt", 170): 169.98233,
|
|
2063
|
+
("pt", 171): 170.98125,
|
|
2064
|
+
("pt", 172): 171.97738,
|
|
2065
|
+
("pt", 173): 172.9765,
|
|
2066
|
+
("pt", 174): 173.972811,
|
|
2067
|
+
("pt", 175): 174.97228,
|
|
2068
|
+
("pt", 176): 175.969,
|
|
2069
|
+
("pt", 177): 176.96845,
|
|
2070
|
+
("pt", 178): 177.96571,
|
|
2071
|
+
("pt", 179): 178.96548,
|
|
2072
|
+
("pt", 180): 179.96322,
|
|
2073
|
+
("pt", 181): 180.96318,
|
|
2074
|
+
("pt", 182): 181.96127,
|
|
2075
|
+
("pt", 183): 182.96173,
|
|
2076
|
+
("pt", 184): 183.9599,
|
|
2077
|
+
("pt", 185): 184.96075,
|
|
2078
|
+
("pt", 186): 185.95943,
|
|
2079
|
+
("pt", 187): 186.96056,
|
|
2080
|
+
("pt", 188): 187.959396,
|
|
2081
|
+
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|
2942
|
+
("xe", 141): 140.92665,
|
|
2943
|
+
("xe", 142): 141.9297,
|
|
2944
|
+
("xe", 143): 142.93489,
|
|
2945
|
+
("xe", 144): 143.93823,
|
|
2946
|
+
("xe", 145): 144.94367,
|
|
2947
|
+
("xe", 146): 145.9473,
|
|
2948
|
+
("xe", 147): 146.95301,
|
|
2949
|
+
("y", 77): 76.94962,
|
|
2950
|
+
("y", 78): 77.9435,
|
|
2951
|
+
("y", 79): 78.93735,
|
|
2952
|
+
("y", 80): 79.93434,
|
|
2953
|
+
("y", 81): 80.92913,
|
|
2954
|
+
("y", 82): 81.92679,
|
|
2955
|
+
("y", 83): 82.92235,
|
|
2956
|
+
("y", 84): 83.92039,
|
|
2957
|
+
("y", 85): 84.916427,
|
|
2958
|
+
("y", 86): 85.914888,
|
|
2959
|
+
("y", 87): 86.9108778,
|
|
2960
|
+
("y", 88): 87.9095034,
|
|
2961
|
+
("y", 89): 88.9058479,
|
|
2962
|
+
("y", 90): 89.9071514,
|
|
2963
|
+
("y", 91): 90.907303,
|
|
2964
|
+
("y", 92): 91.908947,
|
|
2965
|
+
("y", 93): 92.909582,
|
|
2966
|
+
("y", 94): 93.911594,
|
|
2967
|
+
("y", 95): 94.912824,
|
|
2968
|
+
("y", 96): 95.915898,
|
|
2969
|
+
("y", 97): 96.918131,
|
|
2970
|
+
("y", 98): 97.92222,
|
|
2971
|
+
("y", 99): 98.924635,
|
|
2972
|
+
("y", 100): 99.92776,
|
|
2973
|
+
("y", 101): 100.93031,
|
|
2974
|
+
("y", 102): 101.93356,
|
|
2975
|
+
("y", 103): 102.93694,
|
|
2976
|
+
("y", 104): 103.94145,
|
|
2977
|
+
("y", 105): 104.94509,
|
|
2978
|
+
("y", 106): 105.95022,
|
|
2979
|
+
("yb", 148): 147.96676,
|
|
2980
|
+
("yb", 149): 148.96348,
|
|
2981
|
+
("yb", 150): 149.95799,
|
|
2982
|
+
("yb", 151): 150.95525,
|
|
2983
|
+
("yb", 152): 151.95017,
|
|
2984
|
+
("yb", 153): 152.94921,
|
|
2985
|
+
("yb", 154): 153.94624,
|
|
2986
|
+
("yb", 155): 154.94579,
|
|
2987
|
+
("yb", 156): 155.94285,
|
|
2988
|
+
("yb", 157): 156.94266,
|
|
2989
|
+
("yb", 158): 157.939858,
|
|
2990
|
+
("yb", 159): 158.94015,
|
|
2991
|
+
("yb", 160): 159.93756,
|
|
2992
|
+
("yb", 161): 160.93785,
|
|
2993
|
+
("yb", 162): 161.93575,
|
|
2994
|
+
("yb", 163): 162.93627,
|
|
2995
|
+
("yb", 164): 163.93452,
|
|
2996
|
+
("yb", 165): 164.935398,
|
|
2997
|
+
("yb", 166): 165.93388,
|
|
2998
|
+
("yb", 167): 166.934947,
|
|
2999
|
+
("yb", 168): 167.933894,
|
|
3000
|
+
("yb", 169): 168.935187,
|
|
3001
|
+
("yb", 170): 169.934759,
|
|
3002
|
+
("yb", 171): 170.936322,
|
|
3003
|
+
("yb", 172): 171.9363777,
|
|
3004
|
+
("yb", 173): 172.9382068,
|
|
3005
|
+
("yb", 174): 173.9388581,
|
|
3006
|
+
("yb", 175): 174.9412725,
|
|
3007
|
+
("yb", 176): 175.942568,
|
|
3008
|
+
("yb", 177): 176.945257,
|
|
3009
|
+
("yb", 178): 177.946643,
|
|
3010
|
+
("yb", 179): 178.95017,
|
|
3011
|
+
("yb", 180): 179.95233,
|
|
3012
|
+
("yb", 181): 180.95615,
|
|
3013
|
+
("zn", 54): 53.99295,
|
|
3014
|
+
("zn", 55): 54.98398,
|
|
3015
|
+
("zn", 56): 55.97238,
|
|
3016
|
+
("zn", 57): 56.96491,
|
|
3017
|
+
("zn", 58): 57.9546,
|
|
3018
|
+
("zn", 59): 58.94927,
|
|
3019
|
+
("zn", 60): 59.941832,
|
|
3020
|
+
("zn", 61): 60.939514,
|
|
3021
|
+
("zn", 62): 61.934334,
|
|
3022
|
+
("zn", 63): 62.9332156,
|
|
3023
|
+
("zn", 64): 63.9291466,
|
|
3024
|
+
("zn", 65): 64.9292451,
|
|
3025
|
+
("zn", 66): 65.9260368,
|
|
3026
|
+
("zn", 67): 66.9271309,
|
|
3027
|
+
("zn", 68): 67.9248476,
|
|
3028
|
+
("zn", 69): 68.9265535,
|
|
3029
|
+
("zn", 70): 69.925325,
|
|
3030
|
+
("zn", 71): 70.927727,
|
|
3031
|
+
("zn", 72): 71.926861,
|
|
3032
|
+
("zn", 73): 72.92978,
|
|
3033
|
+
("zn", 74): 73.92946,
|
|
3034
|
+
("zn", 75): 74.93294,
|
|
3035
|
+
("zn", 76): 75.93339,
|
|
3036
|
+
("zn", 77): 76.93709,
|
|
3037
|
+
("zn", 78): 77.93857,
|
|
3038
|
+
("zn", 79): 78.94268,
|
|
3039
|
+
("zn", 80): 79.94441,
|
|
3040
|
+
("zn", 81): 80.95048,
|
|
3041
|
+
("zn", 82): 81.95484,
|
|
3042
|
+
("zr", 79): 78.94916,
|
|
3043
|
+
("zr", 80): 79.94055,
|
|
3044
|
+
("zr", 81): 80.93682,
|
|
3045
|
+
("zr", 82): 81.93109,
|
|
3046
|
+
("zr", 83): 82.92865,
|
|
3047
|
+
("zr", 84): 83.92325,
|
|
3048
|
+
("zr", 85): 84.92147,
|
|
3049
|
+
("zr", 86): 85.91647,
|
|
3050
|
+
("zr", 87): 86.914817,
|
|
3051
|
+
("zr", 88): 87.910226,
|
|
3052
|
+
("zr", 89): 88.908889,
|
|
3053
|
+
("zr", 90): 89.9047037,
|
|
3054
|
+
("zr", 91): 90.905645,
|
|
3055
|
+
("zr", 92): 91.9050401,
|
|
3056
|
+
("zr", 93): 92.9064756,
|
|
3057
|
+
("zr", 94): 93.9063158,
|
|
3058
|
+
("zr", 95): 94.9080427,
|
|
3059
|
+
("zr", 96): 95.908276,
|
|
3060
|
+
("zr", 97): 96.910951,
|
|
3061
|
+
("zr", 98): 97.912746,
|
|
3062
|
+
("zr", 99): 98.916511,
|
|
3063
|
+
("zr", 100): 99.91776,
|
|
3064
|
+
("zr", 101): 100.92114,
|
|
3065
|
+
("zr", 102): 101.92298,
|
|
3066
|
+
("zr", 103): 102.9266,
|
|
3067
|
+
("zr", 104): 103.92878,
|
|
3068
|
+
("zr", 105): 104.93305,
|
|
3069
|
+
("zr", 106): 105.93591,
|
|
3070
|
+
("zr", 107): 106.94086,
|
|
3071
|
+
("zr", 108): 107.94428,
|
|
3072
|
+
}
|
|
3073
|
+
|
|
3074
|
+
# See 10.1039/b801115j
|
|
3075
|
+
# {el.symbol: el.covalent_radius for el in periodictable.elements
|
|
3076
|
+
# if el.covalent_radius}
|
|
3077
|
+
# COVALENT_RADII_ANG = {
|
|
3078
|
+
# 'x': 0.529,
|
|
3079
|
+
# 'n': 0.71, 'h': 0.4, 'he': 0.28, 'li': 1.28, 'be': 0.96, 'b': 0.84,
|
|
3080
|
+
# 'c': 0.76, 'o': 0.66, 'f': 0.57, 'ne': 0.58, 'na': 1.66, 'mg': 1.41,
|
|
3081
|
+
# 'al': 1.21, 'si': 1.11, 'p': 1.07, 's': 1.05, 'cl': 1.02, 'ar': 1.06,
|
|
3082
|
+
# 'k': 2.03, 'ca': 1.76, 'sc': 1.7, 'ti': 1.6, 'v': 1.53, 'cr': 1.39,
|
|
3083
|
+
# 'mn': 1.39, 'fe': 1.32, 'co': 1.26, 'ni': 1.24, 'cu': 1.32, 'zn': 1.22,
|
|
3084
|
+
# 'ga': 1.22, 'ge': 1.2, 'as': 1.19, 'se': 1.2, 'br': 1.2, 'kr': 1.16,
|
|
3085
|
+
# 'rb': 2.2, 'sr': 1.95, 'y': 1.9, 'zr': 1.75, 'nb': 1.64, 'mo': 1.54,
|
|
3086
|
+
# 'tc': 1.47, 'ru': 1.46, 'rh': 1.42, 'pd': 1.39, 'ag': 1.45, 'cd': 1.44,
|
|
3087
|
+
# 'in': 1.42, 'sn': 1.39, 'sb': 1.39, 'te': 1.38, 'i': 1.39, 'xe': 1.4,
|
|
3088
|
+
# 'cs': 2.44, 'ba': 2.15, 'la': 2.07, 'ce': 2.04, 'pr': 2.03, 'nd': 2.01,
|
|
3089
|
+
# 'pm': 1.99, 'sm': 1.98, 'eu': 1.98, 'gd': 1.96, 'tb': 1.94, 'dy': 1.92,
|
|
3090
|
+
# 'ho': 1.92, 'er': 1.89, 'tm': 1.9, 'yb': 1.87, 'lu': 1.87, 'hf': 1.75,
|
|
3091
|
+
# 'ta': 1.7, 'w': 1.62, 're': 1.51, 'os': 1.44, 'ir': 1.41, 'pt': 1.36,
|
|
3092
|
+
# 'au': 1.36, 'hg': 1.32, 'tl': 1.45, 'pb': 1.46, 'bi': 1.48, 'po': 1.4,
|
|
3093
|
+
# 'at': 1.5, 'rn': 1.5, 'fr': 2.6, 'ra': 2.21, 'ac': 2.15, 'th': 2.06,
|
|
3094
|
+
# 'pa': 2.0, 'u': 1.96, 'np': 1.9, 'pu': 1.87, 'am': 1.8, 'cm': 1.69
|
|
3095
|
+
# }
|
|
3096
|
+
|
|
3097
|
+
# In Bohr
|
|
3098
|
+
COVALENT_RADII = {
|
|
3099
|
+
"x": 0.0,
|
|
3100
|
+
# Hydrogen uses a hardcoded value of 0.4 Angstrom instead of 0.31 Angstrom
|
|
3101
|
+
# (0.5858 au).
|
|
3102
|
+
"n": 1.3417,
|
|
3103
|
+
"h": 0.7561,
|
|
3104
|
+
"he": 0.5291,
|
|
3105
|
+
"li": 2.4188,
|
|
3106
|
+
"be": 1.8141,
|
|
3107
|
+
"b": 1.5874,
|
|
3108
|
+
"c": 1.4362,
|
|
3109
|
+
"o": 1.2472,
|
|
3110
|
+
"f": 1.0771,
|
|
3111
|
+
"ne": 1.096,
|
|
3112
|
+
"na": 3.1369,
|
|
3113
|
+
"mg": 2.6645,
|
|
3114
|
+
"al": 2.2866,
|
|
3115
|
+
"si": 2.0976,
|
|
3116
|
+
"p": 2.022,
|
|
3117
|
+
"s": 1.9842,
|
|
3118
|
+
"cl": 1.9275,
|
|
3119
|
+
"ar": 2.0031,
|
|
3120
|
+
"k": 3.8361,
|
|
3121
|
+
"ca": 3.3259,
|
|
3122
|
+
"sc": 3.2125,
|
|
3123
|
+
"ti": 3.0236,
|
|
3124
|
+
"v": 2.8913,
|
|
3125
|
+
"cr": 2.6267,
|
|
3126
|
+
"mn": 2.6267,
|
|
3127
|
+
"fe": 2.4944,
|
|
3128
|
+
"co": 2.3811,
|
|
3129
|
+
"ni": 2.3433,
|
|
3130
|
+
"cu": 2.4944,
|
|
3131
|
+
"zn": 2.3055,
|
|
3132
|
+
"ga": 2.3055,
|
|
3133
|
+
"ge": 2.2677,
|
|
3134
|
+
"as": 2.2488,
|
|
3135
|
+
"se": 2.2677,
|
|
3136
|
+
"br": 2.2677,
|
|
3137
|
+
"kr": 2.1921,
|
|
3138
|
+
"rb": 4.1574,
|
|
3139
|
+
"sr": 3.685,
|
|
3140
|
+
"y": 3.5905,
|
|
3141
|
+
"zr": 3.307,
|
|
3142
|
+
"nb": 3.0992,
|
|
3143
|
+
"mo": 2.9102,
|
|
3144
|
+
"tc": 2.7779,
|
|
3145
|
+
"ru": 2.759,
|
|
3146
|
+
"rh": 2.6834,
|
|
3147
|
+
# 'nb': 3.0992, 'mo': 2.9102, 'tc': 2.7779, 'ru': 2.700, 'rh': 2.6834,
|
|
3148
|
+
"pd": 2.6267,
|
|
3149
|
+
"ag": 2.7401,
|
|
3150
|
+
"cd": 2.7212,
|
|
3151
|
+
"in": 2.6834,
|
|
3152
|
+
"sn": 2.6267,
|
|
3153
|
+
"sb": 2.6267,
|
|
3154
|
+
"te": 2.6078,
|
|
3155
|
+
"i": 2.6267,
|
|
3156
|
+
"xe": 2.6456,
|
|
3157
|
+
"cs": 4.6109,
|
|
3158
|
+
"ba": 4.0629,
|
|
3159
|
+
"la": 3.9117,
|
|
3160
|
+
"ce": 3.855,
|
|
3161
|
+
"pr": 3.8361,
|
|
3162
|
+
"nd": 3.7983,
|
|
3163
|
+
"pm": 3.7606,
|
|
3164
|
+
"sm": 3.7417,
|
|
3165
|
+
"eu": 3.7417,
|
|
3166
|
+
"gd": 3.7039,
|
|
3167
|
+
"tb": 3.6661,
|
|
3168
|
+
"dy": 3.6283,
|
|
3169
|
+
"ho": 3.6283,
|
|
3170
|
+
"er": 3.5716,
|
|
3171
|
+
"tm": 3.5905,
|
|
3172
|
+
"yb": 3.5338,
|
|
3173
|
+
"lu": 3.5338,
|
|
3174
|
+
"hf": 3.307,
|
|
3175
|
+
"ta": 3.2125,
|
|
3176
|
+
"w": 3.0614,
|
|
3177
|
+
"re": 2.8535,
|
|
3178
|
+
"os": 2.7212,
|
|
3179
|
+
"ir": 2.6645,
|
|
3180
|
+
"pt": 2.57,
|
|
3181
|
+
"au": 2.57,
|
|
3182
|
+
"hg": 2.4944,
|
|
3183
|
+
"tl": 2.7401,
|
|
3184
|
+
"pb": 2.759,
|
|
3185
|
+
"bi": 2.7968,
|
|
3186
|
+
"po": 2.6456,
|
|
3187
|
+
"at": 2.8346,
|
|
3188
|
+
"rn": 2.8346,
|
|
3189
|
+
"fr": 4.9133,
|
|
3190
|
+
"ra": 4.1763,
|
|
3191
|
+
"ac": 4.0629,
|
|
3192
|
+
"th": 3.8928,
|
|
3193
|
+
"pa": 3.7795,
|
|
3194
|
+
"u": 3.7039,
|
|
3195
|
+
"np": 3.5905,
|
|
3196
|
+
"pu": 3.5338,
|
|
3197
|
+
"am": 3.4015,
|
|
3198
|
+
"cm": 3.1936,
|
|
3199
|
+
}
|
|
3200
|
+
|
|
3201
|
+
# Taken from mendeleev 0.41
|
|
3202
|
+
# CRC Handbook of Chem. and Phys 95th ed.
|
|
3203
|
+
# for e in element(["H", "N", "O", "F", "P", "S", "Cl"]):
|
|
3204
|
+
# print(e.symbol, e.vdw_radius)
|
|
3205
|
+
# pm -> Bohr
|
|
3206
|
+
# {key: f"{value/100*ANG2BOHR:.4f}" for key, value in VDW_RADII.items()}
|
|
3207
|
+
# VDW_RADII = { # In pm
|
|
3208
|
+
# "h": 110.0000,
|
|
3209
|
+
# "n": 155.0,
|
|
3210
|
+
# "o": 152.0,
|
|
3211
|
+
# "f": 147.0,
|
|
3212
|
+
# "p": 180.0,
|
|
3213
|
+
# "s": 180.0,
|
|
3214
|
+
# "cl": 175.0,
|
|
3215
|
+
# }
|
|
3216
|
+
# In Bohr, for hydrogen bonds
|
|
3217
|
+
# mendeleev 0.9.0
|
|
3218
|
+
VDW_RADII = {
|
|
3219
|
+
"n": 2.9291,
|
|
3220
|
+
"h": 2.0787,
|
|
3221
|
+
"he": 2.6456,
|
|
3222
|
+
"li": 3.4393,
|
|
3223
|
+
"be": 2.8913,
|
|
3224
|
+
"b": 3.6283,
|
|
3225
|
+
"c": 3.2125,
|
|
3226
|
+
"o": 2.8724,
|
|
3227
|
+
"f": 2.7779,
|
|
3228
|
+
"ne": 2.9102,
|
|
3229
|
+
"na": 4.2897,
|
|
3230
|
+
"mg": 3.2692,
|
|
3231
|
+
"al": 3.4771,
|
|
3232
|
+
"si": 3.9684,
|
|
3233
|
+
"p": 3.4015,
|
|
3234
|
+
"s": 3.4015,
|
|
3235
|
+
"cl": 3.3070,
|
|
3236
|
+
"ar": 3.5527,
|
|
3237
|
+
"k": 5.1967,
|
|
3238
|
+
"ca": 4.3653,
|
|
3239
|
+
"sc": 4.0629,
|
|
3240
|
+
"ti": 3.9873,
|
|
3241
|
+
"v": 3.9117,
|
|
3242
|
+
"cr": 3.8928,
|
|
3243
|
+
"mn": 3.8739,
|
|
3244
|
+
"fe": 3.8550,
|
|
3245
|
+
"co": 3.7795,
|
|
3246
|
+
"ni": 3.7228,
|
|
3247
|
+
"cu": 3.7039,
|
|
3248
|
+
"zn": 3.7983,
|
|
3249
|
+
"ga": 3.5338,
|
|
3250
|
+
"ge": 3.9873,
|
|
3251
|
+
"as": 3.4960,
|
|
3252
|
+
"se": 3.5905,
|
|
3253
|
+
"br": 3.4960,
|
|
3254
|
+
"kr": 3.8172,
|
|
3255
|
+
"rb": 5.7259,
|
|
3256
|
+
"sr": 4.7054,
|
|
3257
|
+
"y": 4.3842,
|
|
3258
|
+
"zr": 4.2141,
|
|
3259
|
+
"nb": 4.1196,
|
|
3260
|
+
"mo": 4.1007,
|
|
3261
|
+
"tc": 4.0818,
|
|
3262
|
+
"ru": 4.0251,
|
|
3263
|
+
"rh": 3.9684,
|
|
3264
|
+
"pd": 3.9684,
|
|
3265
|
+
"ag": 3.9873,
|
|
3266
|
+
"cd": 4.1196,
|
|
3267
|
+
"in": 3.6472,
|
|
3268
|
+
"sn": 4.1007,
|
|
3269
|
+
"sb": 3.8928,
|
|
3270
|
+
"te": 3.8928,
|
|
3271
|
+
"i": 3.7417,
|
|
3272
|
+
"xe": 4.0818,
|
|
3273
|
+
"cs": 6.4818,
|
|
3274
|
+
"ba": 5.0645,
|
|
3275
|
+
"la": 4.5920,
|
|
3276
|
+
"ce": 4.5731,
|
|
3277
|
+
"pr": 4.5353,
|
|
3278
|
+
"nd": 4.5164,
|
|
3279
|
+
"pm": 4.4975,
|
|
3280
|
+
"sm": 4.4598,
|
|
3281
|
+
"eu": 4.4409,
|
|
3282
|
+
"gd": 4.4220,
|
|
3283
|
+
"tb": 4.4031,
|
|
3284
|
+
"dy": 4.3653,
|
|
3285
|
+
"ho": 4.3464,
|
|
3286
|
+
"er": 4.3275,
|
|
3287
|
+
"tm": 4.2897,
|
|
3288
|
+
"yb": 4.2708,
|
|
3289
|
+
"lu": 4.2330,
|
|
3290
|
+
"hf": 4.2141,
|
|
3291
|
+
"ta": 4.1952,
|
|
3292
|
+
"w": 4.1196,
|
|
3293
|
+
"re": 4.0818,
|
|
3294
|
+
"os": 4.0818,
|
|
3295
|
+
"ir": 4.0251,
|
|
3296
|
+
"pt": 4.0251,
|
|
3297
|
+
"au": 4.0440,
|
|
3298
|
+
"hg": 4.2141,
|
|
3299
|
+
"tl": 3.7039,
|
|
3300
|
+
"pb": 3.8172,
|
|
3301
|
+
"bi": 3.9117,
|
|
3302
|
+
"po": 3.7228,
|
|
3303
|
+
"at": 3.8172,
|
|
3304
|
+
"rn": 4.1574,
|
|
3305
|
+
"fr": 6.5762,
|
|
3306
|
+
"ra": 5.3479,
|
|
3307
|
+
"ac": 4.6676,
|
|
3308
|
+
"th": 4.6298,
|
|
3309
|
+
"pa": 4.5920,
|
|
3310
|
+
"u": 4.5542,
|
|
3311
|
+
"np": 4.5164,
|
|
3312
|
+
"pu": 4.5920,
|
|
3313
|
+
"am": 4.6109,
|
|
3314
|
+
"cm": 4.6298,
|
|
3315
|
+
"bk": 4.6109,
|
|
3316
|
+
"cf": 4.6298,
|
|
3317
|
+
"es": 4.6298,
|
|
3318
|
+
"fm": 4.6298,
|
|
3319
|
+
"md": 4.6487,
|
|
3320
|
+
"no": 4.6487,
|
|
3321
|
+
"lr": 4.6487,
|
|
3322
|
+
}
|
|
3323
|
+
|
|
3324
|
+
_cr_h = COVALENT_RADII["h"]
|
|
3325
|
+
HBOND_ATOMS = ("n", "o", "f", "p", "s", "cl")
|
|
3326
|
+
HBOND_CR_SUMS = {x: _cr_h + COVALENT_RADII[x] for x in HBOND_ATOMS}
|
|
3327
|
+
_vdw_h = VDW_RADII["h"]
|
|
3328
|
+
HBOND_VDW_SUMS = {x: _vdw_h + VDW_RADII[x] for x in HBOND_ATOMS}
|
|
3329
|
+
HBOND_FACTORS = {x: 0.9 * HBOND_VDW_SUMS[x] / HBOND_CR_SUMS[x] for x in HBOND_ATOMS}
|
|
3330
|
+
|
|
3331
|
+
ATOMIC_NUMBERS = {
|
|
3332
|
+
"n": 7,
|
|
3333
|
+
"h": 1,
|
|
3334
|
+
"he": 2,
|
|
3335
|
+
"li": 3,
|
|
3336
|
+
"be": 4,
|
|
3337
|
+
"b": 5,
|
|
3338
|
+
"c": 6,
|
|
3339
|
+
"o": 8,
|
|
3340
|
+
"f": 9,
|
|
3341
|
+
"ne": 10,
|
|
3342
|
+
"na": 11,
|
|
3343
|
+
"mg": 12,
|
|
3344
|
+
"al": 13,
|
|
3345
|
+
"si": 14,
|
|
3346
|
+
"p": 15,
|
|
3347
|
+
"s": 16,
|
|
3348
|
+
"cl": 17,
|
|
3349
|
+
"ar": 18,
|
|
3350
|
+
"k": 19,
|
|
3351
|
+
"ca": 20,
|
|
3352
|
+
"sc": 21,
|
|
3353
|
+
"ti": 22,
|
|
3354
|
+
"v": 23,
|
|
3355
|
+
"cr": 24,
|
|
3356
|
+
"mn": 25,
|
|
3357
|
+
"fe": 26,
|
|
3358
|
+
"co": 27,
|
|
3359
|
+
"ni": 28,
|
|
3360
|
+
"cu": 29,
|
|
3361
|
+
"zn": 30,
|
|
3362
|
+
"ga": 31,
|
|
3363
|
+
"ge": 32,
|
|
3364
|
+
"as": 33,
|
|
3365
|
+
"se": 34,
|
|
3366
|
+
"br": 35,
|
|
3367
|
+
"kr": 36,
|
|
3368
|
+
"rb": 37,
|
|
3369
|
+
"sr": 38,
|
|
3370
|
+
"y": 39,
|
|
3371
|
+
"zr": 40,
|
|
3372
|
+
"nb": 41,
|
|
3373
|
+
"mo": 42,
|
|
3374
|
+
"tc": 43,
|
|
3375
|
+
"ru": 44,
|
|
3376
|
+
"rh": 45,
|
|
3377
|
+
"pd": 46,
|
|
3378
|
+
"ag": 47,
|
|
3379
|
+
"cd": 48,
|
|
3380
|
+
"in": 49,
|
|
3381
|
+
"sn": 50,
|
|
3382
|
+
"sb": 51,
|
|
3383
|
+
"te": 52,
|
|
3384
|
+
"i": 53,
|
|
3385
|
+
"xe": 54,
|
|
3386
|
+
"cs": 55,
|
|
3387
|
+
"ba": 56,
|
|
3388
|
+
"la": 57,
|
|
3389
|
+
"ce": 58,
|
|
3390
|
+
"pr": 59,
|
|
3391
|
+
"nd": 60,
|
|
3392
|
+
"pm": 61,
|
|
3393
|
+
"sm": 62,
|
|
3394
|
+
"eu": 63,
|
|
3395
|
+
"gd": 64,
|
|
3396
|
+
"tb": 65,
|
|
3397
|
+
"dy": 66,
|
|
3398
|
+
"ho": 67,
|
|
3399
|
+
"er": 68,
|
|
3400
|
+
"tm": 69,
|
|
3401
|
+
"yb": 70,
|
|
3402
|
+
"lu": 71,
|
|
3403
|
+
"hf": 72,
|
|
3404
|
+
"ta": 73,
|
|
3405
|
+
"w": 74,
|
|
3406
|
+
"re": 75,
|
|
3407
|
+
"os": 76,
|
|
3408
|
+
"ir": 77,
|
|
3409
|
+
"pt": 78,
|
|
3410
|
+
"au": 79,
|
|
3411
|
+
"hg": 80,
|
|
3412
|
+
"tl": 81,
|
|
3413
|
+
"pb": 82,
|
|
3414
|
+
"bi": 83,
|
|
3415
|
+
"po": 84,
|
|
3416
|
+
"at": 85,
|
|
3417
|
+
"rn": 86,
|
|
3418
|
+
"fr": 87,
|
|
3419
|
+
"ra": 88,
|
|
3420
|
+
"ac": 89,
|
|
3421
|
+
"th": 90,
|
|
3422
|
+
"pa": 91,
|
|
3423
|
+
"u": 92,
|
|
3424
|
+
"np": 93,
|
|
3425
|
+
"pu": 94,
|
|
3426
|
+
"am": 95,
|
|
3427
|
+
"cm": 96,
|
|
3428
|
+
"bk": 97,
|
|
3429
|
+
"cf": 98,
|
|
3430
|
+
"es": 99,
|
|
3431
|
+
"fm": 100,
|
|
3432
|
+
"md": 101,
|
|
3433
|
+
"no": 102,
|
|
3434
|
+
"lr": 103,
|
|
3435
|
+
"rf": 104,
|
|
3436
|
+
"db": 105,
|
|
3437
|
+
"sg": 106,
|
|
3438
|
+
"bh": 107,
|
|
3439
|
+
"hs": 108,
|
|
3440
|
+
"mt": 109,
|
|
3441
|
+
"ds": 110,
|
|
3442
|
+
"rg": 111,
|
|
3443
|
+
"cn": 112,
|
|
3444
|
+
"nh": 113,
|
|
3445
|
+
"fl": 114,
|
|
3446
|
+
"mc": 115,
|
|
3447
|
+
"lv": 116,
|
|
3448
|
+
"ts": 117,
|
|
3449
|
+
"og": 118,
|
|
3450
|
+
}
|
|
3451
|
+
|
|
3452
|
+
VALID_ATOMS = set(ATOMIC_NUMBERS.keys())
|
|
3453
|
+
INV_ATOMIC_NUMBERS = {num: elem for elem, num in ATOMIC_NUMBERS.items()}
|
|
3454
|
+
|
|
3455
|
+
|
|
3456
|
+
def nuc_charges_for_atoms(atoms):
|
|
3457
|
+
return np.array([ATOMIC_NUMBERS[atom.lower()] for atom in atoms])
|
|
3458
|
+
|
|
3459
|
+
|
|
3460
|
+
def get_tm_indices(atoms):
|
|
3461
|
+
trans_metal_nums = list(it.chain(
|
|
3462
|
+
# 3d 4d 5d 6d
|
|
3463
|
+
*(range(21, 31), range(39, 49), range(57, 81), range(89, 113))
|
|
3464
|
+
))
|
|
3465
|
+
|
|
3466
|
+
def is_trans_metal(atomic_num):
|
|
3467
|
+
return atomic_num in trans_metal_nums
|
|
3468
|
+
|
|
3469
|
+
atom_nums = [ATOMIC_NUMBERS[atom.lower()] for atom in atoms]
|
|
3470
|
+
tm_indices = [
|
|
3471
|
+
i for i, atom_num in enumerate(atom_nums) if is_trans_metal(atom_num)
|
|
3472
|
+
]
|
|
3473
|
+
return tm_indices
|