# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Cr # implementation = 2024--Mendelev-M-I--Ni-Al-Cr--LAMMPS--ipr1 # composition = Cr # 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 2024-11-27 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 nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 2.760009721e+07 nan 0.82 nan nan nan nan nan nan nan nan 1.789253138e+07 nan 0.84 nan nan nan nan nan nan nan nan 1.165816094e+07 nan 0.86 nan nan nan nan nan 3.225386859e+06 nan nan 7.629745776e+06 nan 0.88 nan nan nan nan nan 2.091207180e+06 nan nan 5.012373178e+06 nan 0.90 nan nan nan nan nan 1.358821411e+06 nan nan 3.303449777e+06 nan 0.92 nan nan nan nan nan 8.842550952e+05 nan nan 2.182846184e+06 nan 0.94 nan nan nan nan nan 5.758844387e+05 nan nan 1.445260516e+06 nan 0.96 nan nan nan nan nan 3.750734332e+05 nan nan 9.582251424e+05 nan 0.98 nan nan nan 3.235635219e+07 3.235641067e+07 2.441117355e+05 nan nan 6.357898767e+05 4.088731169e+06 1.00 nan 2.794841650e+06 nan 2.273484182e+07 2.273491519e+07 1.586376354e+05 3.056435256e+06 nan 4.218949109e+05 2.802830763e+06 1.02 nan 1.919038528e+06 nan 1.603082138e+07 1.603090973e+07 1.028517403e+05 2.101766889e+06 nan 2.798027837e+05 1.925053026e+06 1.04 nan 1.319586463e+06 nan 1.133972199e+07 1.133980476e+07 6.647246410e+04 1.447531909e+06 nan 1.853364490e+05 1.324122537e+06 1.06 nan 9.082763123e+05 nan 8.044253619e+06 8.044312102e+06 4.278812899e+04 9.980415411e+05 nan 1.225250521e+05 9.117022489e+05 1.08 nan 6.254890151e+05 nan 5.720878683e+06 5.720907507e+06 2.740775956e+04 6.885666533e+05 nan 8.078411178e+04 6.280744777e+05 1.10 nan 4.307591763e+05 nan 4.077489785e+06 4.077499101e+06 1.745460309e+04 4.751342461e+05 2.824653328e+06 5.307987652e+04 4.327025743e+05 1.12 2.911656113e+06 2.965153953e+05 1.699144525e+06 2.911632194e+06 2.911635888e+06 1.104250119e+04 3.277540307e+05 2.007043861e+06 3.472846760e+04 2.979688141e+05 1.14 2.082365912e+06 2.039084489e+05 1.205804559e+06 2.082347163e+06 2.082352785e+06 6.934828586e+03 2.259026475e+05 1.427849771e+06 2.260620517e+04 2.049905971e+05 1.16 1.491083014e+06 1.400124053e+05 8.563204228e+05 1.491082296e+06 1.491091580e+06 4.321666609e+03 1.554920668e+05 1.016698756e+06 1.462806850e+04 1.408151724e+05 1.18 1.068647207e+06 9.593985436e+04 6.083478705e+05 1.068661495e+06 1.068673214e+06 2.673174826e+03 1.068247909e+05 7.243285289e+05 9.401644802e+03 9.653382885e+04 1.20 7.663256345e+05 6.556597023e+04 4.321785759e+05 7.663463773e+05 7.663580419e+05 1.643533178e+03 7.320938577e+04 5.161298770e+05 5.997304472e+03 6.600534977e+04 1.22 5.496610495e+05 4.466208676e+04 3.069062437e+05 5.496795771e+05 5.496890526e+05 1.007793885e+03 5.001932770e+04 3.677092381e+05 3.794916962e+03 4.498767730e+04 1.24 3.942130401e+05 3.030411594e+04 2.177760267e+05 3.942243310e+05 3.942306508e+05 6.203402939e+02 3.405047222e+04 2.618230122e+05 2.381530415e+03 3.054621784e+04 1.26 2.825967430e+05 2.046793809e+04 1.543474323e+05 2.826007644e+05 2.826041493e+05 3.875309460e+02 2.308072382e+04 1.862506044e+05 1.483061730e+03 2.064892415e+04 1.28 2.024154742e+05 1.375152845e+04 1.092166661e+05 2.024147731e+05 2.024160340e+05 2.496530600e+02 1.556816197e+04 1.323112527e+05 9.181549695e+02 1.388789031e+04 1.30 1.448085727e+05 9.183651770e+03 7.712317250e+04 1.448060607e+05 1.448061896e+05 1.690485830e+02 1.044249037e+04 9.382549969e+04 5.673581604e+02 9.287396329e+03 1.32 1.034299116e+05 6.091826914e+03 5.432283252e+04 1.034276613e+05 1.034275464e+05 1.222826356e+02 6.961045238e+03 6.638627084e+04 3.524695932e+02 6.171908143e+03 1.34 7.372597648e+04 4.010849324e+03 3.814747377e+04 7.372495033e+04 7.372511747e+04 9.499988988e+01 4.608930785e+03 4.684569478e+04 2.226806393e+02 4.074013016e+03 1.36 5.242418877e+04 2.619377527e+03 2.669377812e+04 5.242450048e+04 5.242508921e+04 7.856854278e+01 3.029632421e+03 3.295251183e+04 1.453019978e+02 2.670681179e+03 1.38 3.716957348e+04 1.695950193e+03 1.860300526e+04 3.717083184e+04 3.717172603e+04 6.793553238e+01 1.976793724e+03 2.309516103e+04 9.956942901e+01 1.739118034e+03 1.40 2.626579371e+04 1.088394213e+03 1.290461954e+04 2.626740411e+04 2.626838733e+04 6.025490465e+01 1.280650425e+03 1.611931215e+04 7.251469770e+01 1.126072966e+03 1.42 1.848996897e+04 6.925223812e+02 8.905357222e+03 1.849142198e+04 1.849230073e+04 5.403227445e+01 8.246134943e+02 1.119790447e+04 5.619887287e+01 7.264930800e+02 1.44 1.296021402e+04 4.373388675e+02 6.110203769e+03 1.296122919e+04 1.296188987e+04 4.854939728e+01 5.289449292e+02 7.738490853e+03 4.588106326e+01 4.686969748e+02 1.46 9.040631418e+03 2.747758521e+02 4.166025841e+03 9.041149187e+03 9.041561788e+03 4.349535420e+01 3.393307415e+02 5.316982211e+03 3.881433837e+01 3.040758078e+02 1.48 6.272944452e+03 1.725141136e+02 2.821237456e+03 6.273034652e+03 6.273225715e+03 3.875741613e+01 2.190418573e+02 3.630143828e+03 3.343884117e+01 1.999442723e+02 1.50 4.327159351e+03 1.089202903e+02 1.896893879e+03 4.326955209e+03 4.326977553e+03 3.430439660e+01 1.434891062e+02 2.461508209e+03 2.890936674e+01 1.345441781e+02 1.52 2.965967671e+03 6.978837644e+01 1.266035880e+03 2.965627519e+03 2.965541652e+03 3.013351266e+01 9.636156810e+01 1.656878145e+03 2.485877395e+01 9.355844813e+01 1.54 2.019040234e+03 4.586761189e+01 8.388635638e+02 2.018711092e+03 2.018574854e+03 2.624293236e+01 6.698484397e+01 1.106715028e+03 2.115007553e+01 6.770646624e+01 1.56 1.364424928e+03 3.123805685e+01 5.520919571e+02 1.364214066e+03 1.364074110e+03 2.262257722e+01 4.848553223e+01 7.334684954e+02 1.774787189e+01 5.107261563e+01 1.58 9.150814820e+02 2.217925591e+01 3.612606040e+02 9.150320938e+02 9.149183741e+02 1.925549466e+01 3.652410703e+01 4.824458371e+02 1.464336768e+01 3.995364501e+01 1.60 6.090920008e+02 1.640116185e+01 2.354111307e+02 6.091897727e+02 6.091173002e+02 1.612539882e+01 2.842559887e+01 3.152421806e+02 1.182575137e+01 3.208243212e+01 1.62 4.025718819e+02 1.250922297e+01 1.531886431e+02 4.027620054e+02 4.027331671e+02 1.322507674e+01 2.259055462e+01 2.050226560e+02 9.283722761e+00 2.612254236e+01 1.64 2.645330948e+02 9.613151920e+00 9.995097115e+01 2.647474233e+02 2.647574228e+02 1.055553838e+01 1.810413573e+01 1.331513316e+02 7.009877743e+00 2.132546296e+01 1.66 1.732035384e+02 7.288268587e+00 6.575983317e+01 1.733900566e+02 1.734320417e+02 8.129351114e+00 1.446622854e+01 8.678900941e+01 4.995932442e+00 1.728462804e+01 1.68 1.134064369e+02 5.336700884e+00 4.394656226e+01 1.135366186e+02 1.136029483e+02 5.970765819e+00 1.141598170e+01 5.717411970e+01 3.230586727e+00 1.379487623e+01 1.70 7.466068837e+01 3.666660325e+00 3.007997086e+01 7.472115077e+01 7.480304021e+01 4.100519530e+00 8.820570584e+00 3.839555795e+01 1.702722160e+00 1.076417881e+01 1.72 4.978308689e+01 2.231123226e+00 2.124139752e+01 4.977424291e+01 4.986230182e+01 2.525674538e+00 6.581455532e+00 2.650989643e+01 3.982818148e-01 8.149399326e+00 1.74 3.390144931e+01 9.949853685e-01 1.552217029e+01 3.383561935e+01 3.391955045e+01 1.229309190e+00 4.636523361e+00 1.892831722e+01 -7.060698385e-01 5.920680026e+00 1.76 2.375830570e+01 -7.674328419e-02 1.170028541e+01 2.365269451e+01 2.372131970e+01 1.784014712e-01 2.948915523e+00 1.394874981e+01 -1.638608272e+00 4.045207385e+00 1.78 1.720789905e+01 -1.015757812e+00 9.021920313e+00 1.708445484e+01 1.712936537e+01 -6.600788838e-01 1.489938242e+00 1.044395118e+01 -2.422334527e+00 2.482593472e+00 1.80 1.286220398e+01 -1.841901796e+00 7.034156983e+00 1.274932407e+01 1.276840938e+01 -1.318675363e+00 2.340015394e-01 7.821666400e+00 -3.072402652e+00 1.186446100e+00 1.82 9.749392332e+00 -2.573454459e+00 5.398986648e+00 9.676131517e+00 9.673549714e+00 -1.866983343e+00 -8.760220745e-01 5.722841406e+00 -3.626051663e+00 6.064867516e-02 1.84 7.296817270e+00 -3.216983671e+00 3.922179437e+00 7.281573513e+00 7.265064942e+00 -2.359109836e+00 -1.879203504e+00 3.959016982e+00 -4.108235882e+00 -9.593683517e-01 1.86 5.269707202e+00 -3.765990848e+00 2.558370528e+00 5.314583517e+00 5.292846406e+00 -2.805000059e+00 -2.773011907e+00 2.461743879e+00 -4.514653286e+00 -1.875850871e+00 1.88 3.551436115e+00 -4.220363765e+00 1.298721511e+00 3.644632047e+00 3.625417214e+00 -3.211952720e+00 -3.554382397e+00 1.194837959e+00 -4.843979746e+00 -2.693881626e+00 1.90 2.087923871e+00 -4.587883808e+00 1.499852460e-01 2.209483495e+00 2.197653791e+00 -3.585654179e+00 -4.219060874e+00 1.318514603e-01 -5.100549483e+00 -3.418052754e+00 1.92 8.562095256e-01 -4.884320997e+00 -8.774758197e-01 9.805192762e-01 9.763920266e-01 -3.929145268e+00 -4.765957611e+00 -7.527440049e-01 -5.292370139e+00 -4.047075625e+00 1.94 -1.590245354e-01 -5.131576481e+00 -1.774430159e+00 -5.848556374e-02 -5.847321453e-02 -4.242875374e+00 -5.202175288e+00 -1.487361900e+00 -5.428796071e+00 -4.576312232e+00 1.96 -9.820373536e-01 -5.352088967e+00 -2.538398910e+00 -9.242695311e-01 -9.240941614e-01 -4.526888064e+00 -5.537686535e+00 -2.102932817e+00 -5.521830729e+00 -5.004271478e+00 1.98 -1.648516939e+00 -5.562962976e+00 -3.176435679e+00 -1.640225040e+00 -1.642452666e+00 -4.782447355e+00 -5.782692000e+00 -2.631102221e+00 -5.585140315e+00 -5.334954250e+00 2.00 -2.201184619e+00 -5.775669216e+00 -3.703077421e+00 -2.236557247e+00 -2.242051744e+00 -5.011340229e+00 -5.951141415e+00 -3.102122316e+00 -5.632191210e+00 -5.580375431e+00 2.02 -2.678361933e+00 -5.995135498e+00 -4.133638443e+00 -2.743742789e+00 -2.752343371e+00 -5.211250235e+00 -6.060046058e+00 -3.537900623e+00 -5.674548807e+00 -5.754231880e+00 2.04 -3.107563511e+00 -6.220008072e+00 -4.482593823e+00 -3.187204712e+00 -3.198190759e+00 -5.376225427e+00 -6.126740818e+00 -3.950296943e+00 -5.720787281e+00 -5.866055522e+00 2.06 -3.509486093e+00 -6.444993490e+00 -4.767660723e+00 -3.588620628e+00 -3.600365150e+00 -5.501509539e+00 -6.168385251e+00 -4.343825257e+00 -5.777054422e+00 -5.926699217e+00 2.08 -3.898141589e+00 -6.662498092e+00 -5.008974989e+00 -3.964934031e+00 -3.974896255e+00 -5.585195727e+00 -6.200023733e+00 -4.717621981e+00 -5.845813455e+00 -5.949529164e+00 2.10 -4.280772976e+00 -6.864312203e+00 -5.226999959e+00 -4.326114925e+00 -4.331091383e+00 -5.629883148e+00 -6.232991268e+00 -5.067957581e+00 -5.923062075e+00 -5.949758101e+00 2.12 -4.658039652e+00 -7.042457874e+00 -5.439522298e+00 -4.675339068e+00 -4.672005062e+00 -5.643061083e+00 -6.273274592e+00 -5.390551331e+00 -6.000191131e+00 -5.942409008e+00 2.14 -5.024272481e+00 -7.190075515e+00 -5.657113024e+00 -5.010889145e+00 -4.996792938e+00 -5.632148513e+00 -6.322072519e+00 -5.681931522e+00 -6.066620839e+00 -5.939306964e+00 2.16 -5.369093306e+00 -7.303004059e+00 -5.882070460e+00 -5.327526847e+00 -5.302125911e+00 -5.602185064e+00 -6.378596498e+00 -5.940156955e+00 -6.111623592e+00 -5.947303616e+00 2.18 -5.680961829e+00 -7.381528443e+00 -6.112047176e+00 -5.618805636e+00 -5.583826271e+00 -5.558026760e+00 -6.440740634e+00 -6.165812888e+00 -6.127701200e+00 -5.968868098e+00 2.20 -5.951550192e+00 -7.429551114e+00 -6.341198194e+00 -5.879965519e+00 -5.838955275e+00 -5.504108740e+00 -6.504838374e+00 -6.361469600e+00 -6.112930098e+00 -6.003699064e+00 2.22 -6.178702770e+00 -7.452222327e+00 -6.561348999e+00 -6.109629397e+00 -6.067021711e+00 -5.443187636e+00 -6.565738310e+00 -6.530730837e+00 -6.069694419e+00 -6.049950592e+00 2.24 -6.367084156e+00 -7.454731455e+00 -6.763980014e+00 -6.309769281e+00 -6.269878832e+00 -5.376148563e+00 -6.618269998e+00 -6.677842582e+00 -6.002642572e+00 -6.104947839e+00 2.26 -6.525751518e+00 -7.441158395e+00 -6.942142712e+00 -6.484696282e+00 -6.451044817e+00 -5.302760911e+00 -6.659631795e+00 -6.805445573e+00 -5.917228567e+00 -6.165705677e+00 2.28 -6.662312148e+00 -7.415344540e+00 -7.091906054e+00 -6.638128535e+00 -6.613511163e+00 -5.222420188e+00 -6.689367737e+00 -6.914250118e+00 -5.818677953e+00 -6.228942747e+00 2.30 -6.778684181e+00 -7.380479953e+00 -7.212950141e+00 -6.770813270e+00 -6.757886793e+00 -5.134788428e+00 -6.706702921e+00 -7.004065507e+00 -5.711990734e+00 -6.289639919e+00 2.32 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