# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlS # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan 2.237903052e+02 nan nan nan nan 0.80 nan nan nan nan nan 2.060254613e+02 nan nan nan nan 0.82 nan nan nan nan nan 1.898973164e+02 nan nan 2.086079840e+02 nan 0.84 nan nan nan nan nan 1.752309435e+02 nan nan 1.925050299e+02 nan 0.86 nan nan nan nan nan 1.618729162e+02 nan nan 1.786370465e+02 nan 0.88 nan nan nan nan nan 1.496883125e+02 nan nan 1.664957988e+02 nan 0.90 nan 3.088995111e+02 nan nan nan 1.385581841e+02 nan nan 1.556874910e+02 2.093498094e+02 0.92 nan 2.898084649e+02 nan nan nan 1.283774142e+02 2.227108708e+02 nan 1.459172212e+02 1.939667290e+02 0.94 nan 2.737453225e+02 nan nan nan 1.190528916e+02 2.083580043e+02 nan 1.369661463e+02 1.798668995e+02 0.96 nan 2.598472573e+02 nan nan nan 1.105019561e+02 1.950681196e+02 nan 1.286734726e+02 1.669274032e+02 0.98 nan 2.474318805e+02 2.979708537e+02 nan nan 1.026510686e+02 1.830418975e+02 nan 1.209223165e+02 1.550391200e+02 1.00 nan 2.360106516e+02 2.801323065e+02 nan 2.943014501e+02 9.543466898e+01 1.721454468e+02 2.736350368e+02 1.136286618e+02 1.441048796e+02 1.02 2.743680800e+02 2.252706155e+02 2.637479659e+02 2.744393019e+02 2.745105238e+02 8.886807197e+01 1.622265030e+02 2.573135079e+02 1.067881989e+02 1.341487214e+02 1.04 2.581921714e+02 2.152100988e+02 2.498351067e+02 2.582624817e+02 2.583327921e+02 8.350541720e+01 1.537209173e+02 2.440294371e+02 1.008138169e+02 1.260027724e+02 1.06 2.451373266e+02 2.056390237e+02 2.380104644e+02 2.452067344e+02 2.452761423e+02 7.918266527e+01 1.463839653e+02 2.330773942e+02 9.558835229e+01 1.194217190e+02 1.08 2.343409615e+02 1.963798204e+02 2.276698857e+02 2.344094757e+02 2.344779899e+02 7.561228737e+01 1.398756523e+02 2.237596490e+02 9.090725976e+01 1.139748374e+02 1.10 2.251375986e+02 1.873212648e+02 2.183591578e+02 2.252052280e+02 2.252728575e+02 7.257245812e+01 1.339425291e+02 2.155486112e+02 8.661806183e+01 1.093297901e+02 1.12 2.170215162e+02 1.784006814e+02 2.097432933e+02 2.170882697e+02 2.171550231e+02 6.989460519e+01 1.283994835e+02 2.080524968e+02 8.260926167e+01 1.052339643e+02 1.14 2.096147570e+02 1.695899827e+02 2.015807762e+02 2.096806431e+02 2.097465293e+02 6.745274529e+01 1.231146218e+02 2.009868249e+02 7.880113162e+01 1.014984944e+02 1.16 2.026407954e+02 1.608849227e+02 1.937026832e+02 2.027058229e+02 2.027708504e+02 6.515470674e+01 1.179970775e+02 1.941511521e+02 7.513832327e+01 9.798511547e+01 1.18 1.959029898e+02 1.522969184e+02 1.859958639e+02 1.959671672e+02 1.960313445e+02 6.293494651e+01 1.129872422e+02 1.874101805e+02 7.158397923e+01 9.459540891e+01 1.20 1.892669926e+02 1.438469058e+02 1.783894428e+02 1.893303282e+02 1.893936639e+02 6.074868699e+01 1.080489732e+02 1.806784830e+02 6.811506100e+01 9.126202667e+01 1.22 1.826464538e+02 1.355608010e+02 1.708440458e+02 1.827089562e+02 1.827714585e+02 5.856715032e+01 1.031634131e+02 1.739082156e+02 6.471866401e+01 8.794156040e+01 1.24 1.759914786e+02 1.274662198e+02 1.633432712e+02 1.760531560e+02 1.761148334e+02 5.637371069e+01 9.832413015e+01 1.670792999e+02 6.138913746e+01 8.460878565e+01 1.26 1.692793446e+02 1.195901756e+02 1.558869793e+02 1.693402053e+02 1.694010659e+02 5.416080010e+01 9.353332256e+01 1.601916289e+02 5.812584817e+01 8.125203418e+01 1.28 1.625070946e+02 1.119575297e+02 1.484860643e+02 1.625671467e+02 1.626271987e+02 5.192743917e+01 8.879888711e+01 1.532589357e+02 5.493146457e+01 7.786950185e+01 1.30 1.556856740e+02 1.045900162e+02 1.411584303e+02 1.557449256e+02 1.558041772e+02 4.967728296e+01 8.413218279e+01 1.463040171e+02 5.181065677e+01 7.446632712e+01 1.32 1.488353287e+02 9.750569601e+01 1.339259291e+02 1.488937878e+02 1.489522470e+02 4.741708671e+01 7.954634895e+01 1.393550570e+02 4.876912631e+01 7.105229761e+01 1.34 1.419820369e+02 9.071873021e+01 1.268120764e+02 1.420397115e+02 1.420973862e+02 4.515551661e+01 7.505506702e+01 1.324428414e+02 4.581289782e+01 6.764007258e+01 1.36 1.351547804e+02 8.423938079e+01 1.198403832e+02 1.352116784e+02 1.352685764e+02 4.290224002e+01 7.067167150e+01 1.255986876e+02 4.294781576e+01 6.424382317e+01 1.38 1.283834930e+02 7.807417183e+01 1.130331749e+02 1.284396222e+02 1.284957514e+02 4.066724168e+01 6.640853532e+01 1.188529464e+02 4.017920078e+01 6.087821041e+01 1.40 1.216975555e+02 7.222615661e+01 1.064107932e+02 1.217529237e+02 1.218082919e+02 3.846032197e+01 6.227666830e+01 1.122339553e+02 3.751162923e+01 5.755763517e+01 1.42 1.151247246e+02 6.669525008e+01 9.999109278e+01 1.151793394e+02 1.152339541e+02 3.629073979e+01 5.828547905e+01 1.057673494e+02 3.494880616e+01 5.429570433e+01 1.44 1.086904065e+02 6.147859618e+01 9.378916663e+01 1.087442755e+02 1.087981445e+02 3.416697063e+01 5.444266075e+01 9.947564665e+01 3.249350858e+01 5.110486873e+01 1.46 1.024172004e+02 5.657094697e+01 8.781724059e+01 1.024703311e+02 1.025234618e+02 3.209655412e+01 5.075416870e+01 9.337804572e+01 3.014758006e+01 4.799619507e+01 1.48 9.632464986e+01 5.196503742e+01 8.208469460e+01 9.637704978e+01 9.642944971e+01 3.008601135e+01 4.722426451e+01 8.749038235e+01 2.791196215e+01 4.497924170e+01 1.50 9.042915415e+01 4.765194432e+01 7.659817435e+01 9.048083069e+01 9.053250723e+01 2.814081516e+01 4.385560699e+01 8.182520339e+01 2.578675108e+01 4.206201382e+01 1.52 8.474399721e+01 4.362142157e+01 7.136176460e+01 8.479495770e+01 8.484591819e+01 2.626539993e+01 4.064937374e+01 7.639192385e+01 2.377127055e+01 3.925097726e+01 1.54 7.927946379e+01 3.986220733e+01 6.637720304e+01 7.932971550e+01 7.937996721e+01 2.446320022e+01 3.760540192e+01 7.119704094e+01 2.186415419e+01 3.655111571e+01 1.56 7.404301590e+01 3.636230038e+01 6.164411718e+01 7.409256603e+01 7.414211616e+01 2.273670959e+01 3.472233836e+01 6.624438402e+01 2.006343224e+01 3.396601791e+01 1.58 6.903950878e+01 3.310920492e+01 5.716027108e+01 6.908836447e+01 6.913722017e+01 2.108755253e+01 3.199779211e+01 6.153538408e+01 1.836661854e+01 3.149798455e+01 1.60 6.427143156e+01 3.009014423e+01 5.292181294e+01 6.431959989e+01 6.436776823e+01 1.951656475e+01 2.942848475e+01 5.706935067e+01 1.677079543e+01 2.914814746e+01 1.62 5.973915887e+01 2.729224434e+01 4.892351563e+01 5.978664686e+01 5.983413485e+01 1.802387696e+01 2.701039472e+01 5.284374646e+01 1.527269428e+01 2.691659391e+01 1.64 5.544120449e+01 2.470268952e+01 4.515900563e+01 5.548801908e+01 5.553483367e+01 1.660899952e+01 2.473889292e+01 4.885445306e+01 1.386877047e+01 2.480249139e+01 1.66 5.137447033e+01 2.230885170e+01 4.162097701e+01 5.142061841e+01 5.146676649e+01 1.527090537e+01 2.260886829e+01 4.509602318e+01 1.255527219e+01 2.280421080e+01 1.68 4.753448473e+01 2.009839628e+01 3.830138801e+01 4.757997313e+01 4.762546153e+01 1.400810951e+01 2.061484201e+01 4.156191574e+01 1.132830235e+01 2.091944474e+01 1.70 4.391562736e+01 1.805936653e+01 3.519163951e+01 4.396046284e+01 4.400529831e+01 1.281874393e+01 1.875107034e+01 3.824471206e+01 1.018387381e+01 1.914531907e+01 1.72 4.051133791e+01 1.618024929e+01 3.228273484e+01 4.055552717e+01 4.059971642e+01 1.170062720e+01 1.701163589e+01 3.513631231e+01 9.117957937e+00 1.747849655e+01 1.74 3.731430720e+01 1.445002393e+01 2.956542114e+01 3.735785688e+01 3.740140657e+01 1.065132817e+01 1.539052754e+01 3.222811151e+01 8.126526542e+00 1.591527171e+01 1.76 3.431665043e+01 1.285819702e+01 2.703031304e+01 3.435956713e+01 3.440248383e+01 9.668223723e+00 1.388170990e+01 2.951115582e+01 7.205587877e+00 1.445165687e+01 1.78 3.151006218e+01 1.139482467e+01 2.466799945e+01 3.155235241e+01 3.159464264e+01 8.748550441e+00 1.247918247e+01 2.697627958e+01 6.351216916e+00 1.308345907e+01 1.80 2.888595367e+01 1.005052438e+01 2.246913454e+01 2.892762390e+01 2.896929413e+01 7.889450363e+00 1.117702964e+01 2.461422413e+01 5.559580418e+00 1.180634826e+01 1.82 2.643557317e+01 8.816478151e+00 2.042451435e+01 2.647662980e+01 2.651768644e+01 7.088011116e+00 9.969460991e+00 2.241573963e+01 4.826957201e+00 1.061591701e+01 1.84 2.415011019e+01 7.684428291e+00 1.852513997e+01 2.419055959e+01 2.423100898e+01 6.341300659e+00 8.850836552e+00 2.037167115e+01 4.149754028e+00 9.507732216e+00 1.86 2.202078483e+01 6.646663891e+00 1.676226895e+01 2.206063327e+01 2.210048170e+01 5.646397051e+00 7.815687739e+00 1.847303037e+01 3.524513213e+00 8.477379395e+00 1.88 2.003892315e+01 5.695988302e+00 1.512745582e+01 2.007817687e+01 2.011743059e+01 5.000413598e+00 6.858738522e+00 1.671105438e+01 2.947912379e+00 7.520500079e+00 1.90 1.819602010e+01 4.825692046e+00 1.361258327e+01 1.823468527e+01 1.827335045e+01 4.400519807e+00 5.974921943e+00 1.507725268e+01 2.416769208e+00 6.632822933e+00 1.92 1.648379088e+01 4.029533179e+00 1.220988495e+01 1.652187364e+01 1.655995640e+01 3.843958532e+00 5.159392158e+00 1.356344400e+01 1.928046063e+00 5.810189212e+00 1.94 1.489421219e+01 3.301716677e+00 1.091196098e+01 1.493171860e+01 1.496922501e+01 3.328059702e+00 4.407532526e+00 1.216178387e+01 1.478852769e+00 5.048573101e+00 1.96 1.341955432e+01 2.636872910e+00 9.711787106e+00 1.345649039e+01 1.349342647e+01 2.850251034e+00 3.714960299e+00 1.086478435e+01 1.066447757e+00 4.344097569e+00 1.98 1.205240526e+01 2.030035584e+00 8.602712279e+00 1.208877696e+01 1.212514865e+01 2.408066069e+00 3.077528551e+00 9.665326798e+00 6.882377858e-01 3.693046211e+00 2.00 1.078568778e+01 1.476619437e+00 7.578446753e+00 1.082150099e+01 1.085731420e+01 1.999149857e+00 2.491325649e+00 8.556668809e+00 3.417764269e-01 3.091871607e+00 2.02 9.612670468e+00 9.723979205e-01 6.633056367e+00 9.647931055e+00 9.683191642e+00 1.621262659e+00 1.952671878e+00 7.532446149e+00 2.476155231e-02 2.537200703e+00 2.04 8.526973596e+00 5.134764997e-01 5.760956453e+00 8.561687353e+00 8.596401110e+00 1.272281876e+00 1.458114723e+00 6.586670513e+00 -2.649680699e-01 2.025837735e+00 2.06 7.522570489e+00 9.625801176e-02 4.956903642e+00 7.556743160e+00 7.590915830e+00 9.502025235e-01 1.004422868e+00 5.713723839e+00 -5.294368596e-01 1.554766096e+00 2.08 6.593785286e+00 -2.825816838e-01 4.215985939e+00 6.627422562e+00 6.661059837e+00 6.531364802e-01 5.885790715e-01 4.908349797e+00 -7.705370582e-01 1.121145993e+00 2.10 5.735287525e+00 -6.261127933e-01 3.533611390e+00 5.768395046e+00 5.801502568e+00 3.793106900e-01 2.077721471e-01 4.165643005e+00 -9.900338101e-01 7.223108047e-01 2.12 4.942084317e+00 -9.371694519e-01 2.905495737e+00 4.974667673e+00 5.007251029e+00 1.270645515e-01 -1.406116829e-01 3.481036549e+00 -1.189570538e+00 3.557631243e-01 2.14 4.209510465e+00 -1.218366491e+00 2.327649290e+00 4.241575194e+00 4.273639922e+00 -1.051533730e-01 -4.589982500e-01 2.850288162e+00 -1.370674549e+00 1.916979471e-02 2.16 3.533216992e+00 -1.472115150e+00 1.796363241e+00 3.564768580e+00 3.596320167e+00 -3.187891815e-01 -7.496378386e-01 2.269465471e+00 -1.534762770e+00 -2.896438596e-01 2.18 2.909158553e+00 -1.700637790e+00 1.308195730e+00 2.940202437e+00 2.971246321e+00 -5.151878260e-01 -1.014617061e+00 1.734930634e+00 -1.683147535e+00 -5.727003512e-01 2.20 2.333579920e+00 -1.905981661e+00 8.599577250e-01 2.364121488e+00 2.394663057e+00 -6.955976174e-01 -1.255868354e+00 1.243323612e+00 -1.817042372e+00 -8.318768126e-01 2.22 1.803001911e+00 -2.090031785e+00 4.486989375e-01 1.833046502e+00 1.863091093e+00 -8.611749149e-01 -1.475179114e+00 7.915362864e-01 -1.937567740e+00 -1.068912056e+00 2.24 1.314207021e+00 -2.254522972e+00 7.169391491e-02 1.343759923e+00 1.373312826e+00 -1.012988915e+00 -1.674200587e+00 3.766874919e-01 -2.045756647e+00 -1.285413781e+00 2.26 8.642246034e-01 -2.401051088e+00 -2.735718234e-01 8.932910591e-01 9.223575147e-01 -1.152026587e+00 -1.854456584e+00 -3.892635502e-03 -2.142560215e+00 -1.482866000e+00 2.28 4.503083757e-01 -2.531084525e+00 -5.894204584e-01 4.788935774e-01 5.074787792e-01 -1.279200177e+00 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