# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Mendelev-M-I-Sun-Y-Zhang-F-et-al--Cu-Zr # implementation = 2019--Mendelev-M-I--Cu-Zr--LAMMPS--ipr1 # composition = CuZr3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 1.132737206e+04 nan nan 1.14 1.048086556e+04 nan nan 1.16 9.692578477e+03 nan nan 1.18 8.957669786e+03 nan nan 1.20 8.271681719e+03 nan nan 1.22 7.630665101e+03 nan nan 1.24 7.031123516e+03 1.061803972e+04 nan 1.26 6.470060189e+03 9.885048977e+03 1.118554661e+04 1.28 5.944409055e+03 9.197885624e+03 1.043551651e+04 1.30 5.451339117e+03 8.553046322e+03 9.731911229e+03 1.32 4.988313140e+03 7.947341322e+03 9.071226301e+03 1.34 4.553037357e+03 7.377829511e+03 8.450305040e+03 1.36 4.143423764e+03 6.841867561e+03 7.866370834e+03 1.38 3.757600320e+03 6.337074130e+03 7.316632283e+03 1.40 3.393868758e+03 5.861256978e+03 6.798563056e+03 1.42 3.050654578e+03 5.412403362e+03 6.309857457e+03 1.44 2.726523920e+03 4.988741981e+03 5.848393771e+03 1.46 2.420186457e+03 4.588497083e+03 5.412247173e+03 1.48 2.130460868e+03 4.210067014e+03 4.999678898e+03 1.50 1.856231681e+03 3.851986503e+03 4.609097305e+03 1.52 1.596446308e+03 3.512879887e+03 4.239012878e+03 1.54 1.350141934e+03 3.191452056e+03 3.888055574e+03 1.56 1.125516151e+03 2.886501095e+03 3.554981780e+03 1.58 9.393777818e+02 2.596932520e+03 3.238652107e+03 1.60 7.854948448e+02 2.321754969e+03 2.938005775e+03 1.62 6.580055483e+02 2.060067411e+03 2.652048890e+03 1.64 5.521546116e+02 1.811044140e+03 2.379875769e+03 1.66 4.640862551e+02 1.573923935e+03 2.120708502e+03 1.68 3.906613387e+02 1.347997777e+03 1.873800753e+03 1.70 3.293123710e+02 1.140036615e+03 1.638480480e+03 1.72 2.779328006e+02 9.649682223e+02 1.414115034e+03 1.74 2.347885035e+02 8.180289360e+02 1.202639255e+03 1.76 1.984514533e+02 6.945207276e+02 1.021178082e+03 1.78 1.677532466e+02 5.905619527e+02 8.684732974e+02 1.80 1.417375219e+02 5.029305401e+02 7.397699720e+02 1.82 1.196179515e+02 4.289441328e+02 6.311233619e+02 1.84 1.007462193e+02 3.663680860e+02 5.392564934e+02 1.86 8.458722570e+01 3.133419438e+02 4.614439851e+02 1.88 7.069672607e+01 2.683173235e+02 3.954183735e+02 1.90 5.875288648e+01 2.300024864e+02 3.392903876e+02 1.92 4.854764564e+01 1.973154168e+02 2.914827392e+02 1.94 4.005818820e+01 1.693455856e+02 2.506731545e+02 1.96 3.300177393e+01 1.453283117e+02 2.157494168e+02 1.98 2.712481605e+01 1.246250969e+02 1.857829168e+02 2.00 2.221544268e+01 1.067106600e+02 1.600017482e+02 2.02 1.810449107e+01 9.117577625e+01 1.377617880e+02 2.04 1.465322860e+01 7.765797297e+01 1.185223559e+02 2.06 1.174715963e+01 6.584943913e+01 1.018274767e+02 2.08 9.292066402e+00 5.549546003e+01 8.729265091e+01 2.10 7.211124347e+00 4.654348543e+01 7.459371368e+01 2.12 5.442304881e+00 3.894720338e+01 6.345849632e+01 2.14 3.934496582e+00 3.250159755e+01 5.366180642e+01 2.16 2.643283186e+00 2.703148594e+01 4.520368931e+01 2.18 1.528210238e+00 2.238661077e+01 3.800167202e+01 2.20 5.566153405e-01 1.843833537e+01 3.185800149e+01 2.22 -2.954702253e-01 1.507486455e+01 2.659743327e+01 2.24 -1.046137595e+00 1.220099776e+01 2.207337977e+01 2.26 -1.709568815e+00 9.736706842e+00 1.816885442e+01 2.28 -2.296842904e+00 7.612727303e+00 1.478888711e+01 2.30 -2.816339952e+00 5.771241088e+00 1.185671319e+01 2.32 -3.267464218e+00 4.183495350e+00 9.339044612e+00 2.34 -3.650881070e+00 2.823488396e+00 7.204317224e+00 2.36 -3.974710726e+00 1.653048908e+00 5.396468716e+00 2.38 -4.246169128e+00 6.426409720e-01 3.867612783e+00 2.40 -4.471752827e+00 -2.305064602e-01 2.576729525e+00 2.42 -4.657368688e+00 -9.842372798e-01 1.488576121e+00 2.44 -4.808490050e+00 -1.633315047e+00 5.726313653e-01 2.46 -4.930288985e+00 -2.190488362e+00 -1.977887098e-01 2.48 -5.027690713e+00 -2.667193442e+00 -8.461980674e-01 2.50 -5.105445815e+00 -3.073993802e+00 -1.393601536e+00 2.52 -5.168264618e+00 -3.420744808e+00 -1.858549558e+00 2.54 -5.221210143e+00 -3.716462187e+00 -2.257000782e+00 2.56 -5.269591153e+00 -3.969028162e+00 -2.602292373e+00 2.58 -5.316936513e+00 -4.185378963e+00 -2.905816828e+00 2.60 -5.364690775e+00 -4.371685094e+00 -3.177849339e+00 2.62 -5.412819163e+00 -4.533323931e+00 -3.427792925e+00 2.64 -5.460213002e+00 -4.674963880e+00 -3.662620317e+00 2.66 -5.505038264e+00 -4.800622496e+00 -3.886355430e+00 2.68 -5.545280048e+00 -4.913620046e+00 -4.100609093e+00 2.70 -5.579621056e+00 -5.016542601e+00 -4.305094604e+00 2.72 -5.607159498e+00 -5.111237689e+00 -4.498345572e+00 2.74 -5.626684373e+00 -5.198853521e+00 -4.678529317e+00 2.76 -5.637020656e+00 -5.279902125e+00 -4.843875688e+00 2.78 -5.637763889e+00 -5.354349363e+00 -4.992979010e+00 2.80 -5.629269222e+00 -5.421732928e+00 -5.125015901e+00 2.82 -5.611472263e+00 -5.481304452e+00 -5.239861292e+00 2.84 -5.584599485e+00 -5.532186449e+00 -5.338074974e+00 2.86 -5.549143249e+00 -5.573539282e+00 -5.420741718e+00 2.88 -5.506182094e+00 -5.604735569e+00 -5.489149990e+00 2.90 -5.457224258e+00 -5.625532340e+00 -5.544436226e+00 2.92 -5.403913015e+00 -5.636368830e+00 -5.587726772e+00 2.94 -5.347785686e+00 -5.638581703e+00 -5.620246211e+00 2.96 -5.290065053e+00 -5.633694361e+00 -5.643243748e+00 2.98 -5.231636573e+00 -5.622657076e+00 -5.657908812e+00 3.00 -5.173054677e+00 -5.606168467e+00 -5.665316868e+00 3.02 -5.114578395e+00 -5.585274070e+00 -5.666724215e+00 3.04 -5.056267357e+00 -5.561904487e+00 -5.663852964e+00 3.06 -4.998052522e+00 -5.537895938e+00 -5.658270818e+00 3.08 -4.939751218e+00 -5.514193970e+00 -5.650836086e+00 3.10 -4.881087688e+00 -5.491142293e+00 -5.642008083e+00 3.12 -4.821722486e+00 -5.468555493e+00 -5.632298118e+00 3.14 -4.761293367e+00 -5.445955115e+00 -5.621531661e+00 3.16 -4.699466919e+00 -5.422667085e+00 -5.608976610e+00 3.18 -4.635995653e+00 -5.398041746e+00 -5.593832562e+00 3.20 -4.570777957e+00 -5.371494263e+00 -5.575232894e+00 3.22 -4.503920853e+00 -5.342441826e+00 -5.552447904e+00 3.24 -4.435839992e+00 -5.310334925e+00 -5.524941114e+00 3.26 -4.367095454e+00 -5.274694100e+00 -5.492390349e+00 3.28 -4.298155275e+00 -5.235143870e+00 -5.454682536e+00 3.30 -4.229381921e+00 -5.191452263e+00 -5.411881501e+00 3.32 -4.160998486e+00 -5.143533050e+00 -5.364315191e+00 3.34 -4.093032490e+00 -5.091432385e+00 -5.312711501e+00 3.36 -4.025377248e+00 -5.035312734e+00 -5.258333110e+00 3.38 -3.957883065e+00 -4.975434795e+00 -5.202799402e+00 3.40 -3.890380577e+00 -4.912137654e+00 -5.147328308e+00 3.42 -3.822696324e+00 -4.845822096e+00 -5.092531122e+00 3.44 -3.754667570e+00 -4.776937011e+00 -5.038550840e+00 3.46 -3.686155933e+00 -4.705964603e+00 -4.985223440e+00 3.48 -3.617058769e+00 -4.633402184e+00 -4.932148172e+00 3.50 -3.547316550e+00 -4.559771735e+00 -4.878828670e+00 3.52 -3.476912693e+00 -4.485639797e+00 -4.824862770e+00 3.54 -3.405855289e+00 -4.411562932e+00 -4.769935539e+00 3.56 -3.334155373e+00 -4.338024625e+00 -4.713772524e+00 3.58 -3.261820044e+00 -4.265418327e+00 -4.656151017e+00 3.60 -3.188853057e+00 -4.194037911e+00 -4.596912161e+00 3.62 -3.115300426e+00 -4.124070810e+00 -4.535967880e+00 3.64 -3.041278347e+00 -4.055593492e+00 -4.473303330e+00 3.66 -2.966959811e+00 -3.988568770e+00 -4.408975498e+00 3.68 -2.892559381e+00 -3.922844411e+00 -4.343108570e+00 3.70 -2.818319110e+00 -3.858169579e+00 -4.275886642e+00 3.72 -2.744495683e+00 -3.794282158e+00 -4.207544355e+00 3.74 -2.671348919e+00 -3.730957281e+00 -4.138355949e+00 3.76 -2.599131686e+00 -3.668010469e+00 -4.068623262e+00 3.78 -2.528081306e+00 -3.605296352e+00 -3.998663123e+00 3.80 -2.458412485e+00 -3.542703000e+00 -3.928794598e+00 3.82 -2.390311874e+00 -3.480142391e+00 -3.859326633e+00 3.84 -2.323934967e+00 -3.417560275e+00 -3.790547892e+00 3.86 -2.259404830e+00 -3.354955710e+00 -3.722718169e+00 3.88 -2.196811691e+00 -3.292381844e+00 -3.656059794e+00 3.90 -2.136213759e+00 -3.229939521e+00 -3.590750184e+00 3.92 -2.077639189e+00 -3.167763958e+00 -3.526915789e+00 3.94 -2.021089071e+00 -3.106003010e+00 -3.464627567e+00 3.96 -1.966541102e+00 -3.044785365e+00 -3.403898065e+00 3.98 -1.913953143e+00 -2.984177488e+00 -3.344679873e+00 4.00 -1.863267399e+00 -2.924159624e+00 -3.286862870e+00 4.02 -1.814415238e+00 -2.864671968e+00 -3.230275305e+00 4.04 -1.767321921e+00 -2.805652877e+00 -3.174716192e+00 4.06 -1.721910953e+00 -2.747057259e+00 -3.119986263e+00 4.08 -1.678107828e+00 -2.688855225e+00 -3.065890410e+00 4.10 -1.635844128e+00 -2.631029282e+00 -3.012238633e+00 4.12 -1.595061170e+00 -2.573571981e+00 -2.958848132e+00 4.14 -1.555710555e+00 -2.516483962e+00 -2.905546261e+00 4.16 -1.517752059e+00 -2.459772339e+00 -2.852173971e+00 4.18 -1.481148554e+00 -2.403449383e+00 -2.798589381e+00 4.20 -1.445857398e+00 -2.347531464e+00 -2.744671052e+00 4.22 -1.411817745e+00 -2.292038203e+00 -2.690320492e+00 4.24 -1.378938011e+00 -2.236991795e+00 -2.635463421e+00 4.26 -1.347108673e+00 -2.182416479e+00 -2.580050245e+00 4.28 -1.316216739e+00 -2.128338112e+00 -2.524069954e+00 4.30 -1.286147864e+00 -2.074783829e+00 -2.467567251e+00 4.32 -1.256787791e+00 -2.021781748e+00 -2.410637349e+00 4.34 -1.228023750e+00 -1.969360720e+00 -2.353413759e+00 4.36 -1.199745884e+00 -1.917550084e+00 -2.296051170e+00 4.38 -1.171848682e+00 -1.866379426e+00 -2.238702613e+00 4.40 -1.144232369e+00 -1.815878324e+00 -2.181490553e+00 4.42 -1.116804344e+00 -1.766076034e+00 -2.124494631e+00 4.44 -1.089480633e+00 -1.717000797e+00 -2.067782337e+00 4.46 -1.062187378e+00 -1.668679049e+00 -2.011418298e+00 4.48 -1.034862403e+00 -1.621134890e+00 -1.955463372e+00 4.50 -1.007456884e+00 -1.574389543e+00 -1.899973935e+00 4.52 -9.799370989e-01 -1.528460786e+00 -1.845001375e+00 4.54 -9.522863453e-01 -1.483362361e+00 -1.790591767e+00 4.56 -9.245073655e-01 -1.439103361e+00 -1.736785723e+00 4.58 -8.966255122e-01 -1.395687642e+00 -1.683618380e+00 4.60 -8.686868425e-01 -1.353113255e+00 -1.631119521e+00 4.62 -8.407510993e-01 -1.311371931e+00 -1.579313809e+00 4.64 -8.128811589e-01 -1.270448655e+00 -1.528221106e+00 4.66 -7.851472919e-01 -1.230321347e+00 -1.477856879e+00 4.68 -7.576155766e-01 -1.190960896e+00 -1.428232662e+00 4.70 -7.303675106e-01 -1.152332145e+00 -1.379356572e+00 4.72 -7.033675776e-01 -1.114394942e+00 -1.331233857e+00 4.74 -6.768306699e-01 -1.077105057e+00 -1.283867458e+00 4.76 -6.509837982e-01 -1.040415320e+00 -1.237258603e+00 4.78 -6.260260813e-01 -1.004277080e+00 -1.191407373e+00 4.80 -6.016664813e-01 -9.686419992e-01 -1.146313289e+00 4.82 -5.775419185e-01 -9.334642787e-01 -1.101975838e+00 4.84 -5.535091221e-01 -8.987033472e-01 -1.058395019e+00 4.86 -5.295561185e-01 -8.643271360e-01 -1.015571822e+00 4.88 -5.057382619e-01 -8.303140654e-01 -9.735086666e-01 4.90 -4.823277800e-01 -7.966511311e-01 -9.322098038e-01 4.92 -4.595144844e-01 -7.633347478e-01 -8.916816602e-01 4.94 -4.373644921e-01 -7.303734538e-01 -8.519331270e-01 4.96 -4.158747311e-01 -6.977915116e-01 -8.129757890e-01 4.98 -3.949989440e-01 -6.656321265e-01 -7.748241073e-01 5.00 -3.746583000e-01 -6.339613097e-01 -7.374955055e-01 5.02 -3.547861718e-01 -6.028733298e-01 -7.010103852e-01 5.04 -3.352725764e-01 -5.724921653e-01 -6.653920690e-01 5.06 -3.160699934e-01 -5.429526361e-01 -6.306669937e-01 5.08 -2.966631252e-01 -5.143628868e-01 -5.968641874e-01 5.10 -2.779518544e-01 -4.868072526e-01 -5.640150759e-01 5.12 -2.608967891e-01 -4.603484857e-01 -5.321539737e-01 5.14 -2.452276776e-01 -4.350209767e-01 -5.013160224e-01 5.16 -2.283080553e-01 -4.108513002e-01 -4.715405022e-01 5.18 -2.089374267e-01 -3.878383191e-01 -4.428636259e-01 5.20 -1.870966832e-01 -3.658952982e-01 -4.153283564e-01 5.22 -1.637314854e-01 -3.449771534e-01 -3.889662965e-01 5.24 -1.410001071e-01 -3.250077629e-01 -3.638254840e-01 5.26 -1.202962694e-01 -3.074476816e-01 -3.399450606e-01 5.28 -1.022908248e-01 -2.934268884e-01 -3.167069317e-01 5.30 -8.719960799e-02 -2.787813774e-01 -2.959289351e-01 5.32 -7.496670660e-02 -2.608087186e-01 -2.793231152e-01 5.34 -6.538588347e-02 -2.397056869e-01 -2.627970507e-01 5.36 -5.817798247e-02 -2.176923373e-01 -2.432961490e-01 5.38 -5.303795966e-02 -1.970630737e-01 -2.208056305e-01 5.40 -4.966053529e-02 -1.789121511e-01 -1.979157899e-01 5.42 -4.775184175e-02 -1.635759291e-01 -1.772294553e-01 5.44 -4.703574311e-02 -1.509248474e-01 -1.596116043e-01 5.46 -4.725668288e-02 -1.406163666e-01 -1.450928803e-01 5.48 -4.818067853e-02 -1.322367987e-01 -1.334496764e-01 5.50 -4.959577366e-02 -1.253717151e-01 -1.242591327e-01 5.52 -5.131262602e-02 -1.196388810e-01 -1.170354843e-01 5.54 -5.316549364e-02 -1.147033777e-01 -1.113091009e-01 5.56 -5.501363502e-02 -1.102853409e-01 -1.066654189e-01 5.58 -5.674301495e-02 -1.061652141e-01 -1.027654716e-01 5.60 -5.826816665e-02 -1.021884204e-01 -9.935865316e-02 5.62 -5.953303873e-02 -9.826715808e-02 -9.628806982e-02 5.64 -6.050121383e-02 -9.435369926e-02 -9.345134156e-02 5.66 -6.114516168e-02 -9.041197380e-02 -9.075900788e-02 5.68 -6.144523935e-02 -8.641625340e-02 -8.813422881e-02 5.70 -6.138956306e-02 -8.235260448e-02 -8.551631841e-02 5.72 -6.097375557e-02 -7.822045081e-02 -8.286414220e-02 5.74 -6.020058239e-02 -7.403432298e-02 -8.015958064e-02 5.76 -5.907948958e-02 -6.982585377e-02 -7.741120859e-02 5.78 -5.762605525e-02 -6.564606464e-02 -7.465830047e-02 5.80 -5.586136621e-02 -6.156797871e-02 -7.197524121e-02 5.82 -5.381133088e-02 -5.768734782e-02 -6.947304165e-02 5.84 -5.150593867e-02 -5.410117219e-02 -6.726748468e-02 5.86 -4.897847569e-02 -5.088570296e-02 -6.544644224e-02 5.88 -4.626470596e-02 -4.809634816e-02 -6.406999483e-02 5.90 -4.340202670e-02 -4.576960422e-02 -6.317353574e-02 5.92 -4.042860584e-02 -4.392479557e-02 -6.277053255e-02 5.94 -3.738250895e-02 -4.256562556e-02 -6.285494874e-02 5.96 -3.430082276e-02 -4.168154160e-02 -6.340332863e-02 5.98 -3.121878116e-02 -4.124891715e-02 -6.437654875e-02 6.00 -2.816889978e-02 -4.123205315e-02 -6.572123986e-02