# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Wilson-S-R-Mendelev-M-I--Ni-Zr # implementation = 2015--Wilson-S-R--Ni-Zr--LAMMPS--ipr1 # composition = Ni3Zr # 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 2.751853325e+04 nan nan 1.14 2.383723463e+04 nan nan 1.16 2.040853411e+04 nan nan 1.18 1.721214462e+04 nan nan 1.20 1.422929936e+04 nan nan 1.22 1.151573984e+04 nan nan 1.24 9.322631376e+03 2.446634212e+04 nan 1.26 7.570379267e+03 2.127939482e+04 2.702049809e+04 1.28 6.165443604e+03 1.829027871e+04 2.376564236e+04 1.30 5.035196778e+03 1.548414282e+04 2.071004501e+04 1.32 4.122948121e+03 1.284841095e+04 1.783899062e+04 1.34 3.384259554e+03 1.056767444e+04 1.513884803e+04 1.36 2.784265677e+03 8.713872295e+03 1.260284622e+04 1.38 2.295450921e+03 7.203176727e+03 1.042798085e+04 1.40 1.895976933e+03 5.968929079e+03 8.649406968e+03 1.42 1.568479042e+03 4.957876477e+03 7.190901946e+03 1.44 1.299141079e+03 4.127451252e+03 5.991592203e+03 1.46 1.076944731e+03 3.443515266e+03 5.002816729e+03 1.48 8.930500760e+02 2.878704188e+03 4.185548601e+03 1.50 7.403429743e+02 2.411029258e+03 3.508308291e+03 1.52 6.130997665e+02 2.022726449e+03 2.945668155e+03 1.54 5.067104354e+02 1.699398111e+03 2.477082252e+03 1.56 4.174657592e+02 1.429369756e+03 2.085936406e+03 1.58 3.434000306e+02 1.203175034e+03 1.758751452e+03 1.60 2.825061106e+02 1.013137511e+03 1.484490683e+03 1.62 2.323714219e+02 8.530305563e+02 1.254075588e+03 1.64 1.910419272e+02 7.177948780e+02 1.060046329e+03 1.66 1.569359703e+02 6.033089109e+02 8.962755850e+02 1.68 1.287696791e+02 5.061865758e+02 7.576964957e+02 1.70 1.054956477e+02 4.235746703e+02 6.401296145e+02 1.72 8.625496645e+01 3.538316031e+02 5.401221365e+02 1.74 7.034048459e+01 2.955725872e+02 4.548105169e+02 1.76 5.716847823e+01 2.468593096e+02 3.819886096e+02 1.78 4.625875763e+01 2.060859404e+02 3.206858485e+02 1.80 3.721768502e+01 1.719238481e+02 2.691777995e+02 1.82 2.972353705e+01 1.432753132e+02 2.258547211e+02 1.84 2.351295894e+01 1.192342302e+02 1.893846326e+02 1.86 1.836730049e+01 9.905210500e+01 1.586641413e+02 1.88 1.410515122e+01 8.210727229e+01 1.327744751e+02 1.90 1.057656220e+01 6.788110796e+01 1.109480328e+02 1.92 7.668338318e+00 5.596736272e+01 9.258318353e+01 1.94 5.283193877e+00 4.601574719e+01 7.715964477e+01 1.96 3.328411815e+00 3.770245168e+01 6.419536515e+01 1.98 1.725829398e+00 3.075651740e+01 5.328634790e+01 2.00 4.106297756e-01 2.495023866e+01 4.409421422e+01 2.02 -6.700614597e-01 2.008888576e+01 3.633666683e+01 2.04 -1.558228588e+00 1.601017280e+01 2.977907980e+01 2.06 -2.285397200e+00 1.257898253e+01 2.422793799e+01 2.08 -2.879952593e+00 9.683199197e+00 1.952528361e+01 2.10 -3.365072453e+00 7.230729367e+00 1.554358628e+01 2.12 -3.759128420e+00 5.146988042e+00 1.217722261e+01 2.14 -4.077925675e+00 3.372930954e+00 9.335178343e+00 2.16 -4.334628967e+00 1.862490059e+00 6.939374756e+00 2.18 -4.540091184e+00 5.788623293e-01 4.923007216e+00 2.20 -4.703375525e+00 -5.074313475e-01 3.228757601e+00 2.22 -4.832124647e+00 -1.420968213e+00 1.807649272e+00 2.24 -4.932722222e+00 -2.184143318e+00 6.180365580e-01 2.26 -5.010516944e+00 -2.817763194e+00 -3.754742929e-01 2.28 -5.070287292e+00 -3.340496595e+00 -1.203237745e+00 2.30 -5.116401202e+00 -3.768840180e+00 -1.891751359e+00 2.32 -5.152311207e+00 -4.119262619e+00 -2.467227398e+00 2.34 -5.180650164e+00 -4.406324711e+00 -2.952431543e+00 2.36 -5.203271865e+00 -4.640923555e+00 -3.363804710e+00 2.38 -5.221156478e+00 -4.832351580e+00 -3.714802021e+00 2.40 -5.234224516e+00 -4.988418694e+00 -4.016144896e+00 2.42 -5.241157486e+00 -5.115520828e+00 -4.276004387e+00 2.44 -5.240293087e+00 -5.218634767e+00 -4.500329154e+00 2.46 -5.230670939e+00 -5.301442973e+00 -4.693109058e+00 2.48 -5.212000338e+00 -5.366509327e+00 -4.856482612e+00 2.50 -5.184533716e+00 -5.415440931e+00 -4.991761344e+00 2.52 -5.148935494e+00 -5.449102790e+00 -5.100442427e+00 2.54 -5.106069955e+00 -5.468072081e+00 -5.184452642e+00 2.56 -5.056903275e+00 -5.473235126e+00 -5.246320011e+00 2.58 -5.002681387e+00 -5.465644390e+00 -5.288828876e+00 2.60 -4.944960592e+00 -5.446362185e+00 -5.314733570e+00 2.62 -4.886264216e+00 -5.416505461e+00 -5.326686139e+00 2.64 -4.828408813e+00 -5.377305187e+00 -5.327182717e+00 2.66 -4.769544381e+00 -5.330131128e+00 -5.318526649e+00 2.68 -4.707301958e+00 -5.276483139e+00 -5.302815044e+00 2.70 -4.642736721e+00 -5.217960934e+00 -5.281952333e+00 2.72 -4.578324560e+00 -5.156204056e+00 -5.257610642e+00 2.74 -4.515388933e+00 -5.092773775e+00 -5.231102206e+00 2.76 -4.454054833e+00 -5.029012750e+00 -5.203297690e+00 2.78 -4.393562168e+00 -4.966006166e+00 -5.174555946e+00 2.80 -4.332686173e+00 -4.904844221e+00 -5.144698276e+00 2.82 -4.270378541e+00 -4.846714602e+00 -5.113148228e+00 2.84 -4.206103201e+00 -4.792833379e+00 -5.079114510e+00 2.86 -4.139807915e+00 -4.744104168e+00 -5.041814743e+00 2.88 -4.071665554e+00 -4.699988039e+00 -5.000745152e+00 2.90 -4.002000150e+00 -4.658100802e+00 -4.956196008e+00 2.92 -3.931221096e+00 -4.615819461e+00 -4.909568826e+00 2.94 -3.859788809e+00 -4.571655488e+00 -4.862377320e+00 2.96 -3.788194818e+00 -4.525562442e+00 -4.814036013e+00 2.98 -3.716934688e+00 -4.478284376e+00 -4.762222498e+00 3.00 -3.646473928e+00 -4.430311768e+00 -4.705977096e+00 3.02 -3.577208265e+00 -4.381795924e+00 -4.646592995e+00 3.04 -3.509418351e+00 -4.332817201e+00 -4.585978277e+00 3.06 -3.443202242e+00 -4.283401318e+00 -4.525487389e+00 3.08 -3.378471339e+00 -4.233460505e+00 -4.465972127e+00 3.10 -3.315153582e+00 -4.182928674e+00 -4.407872053e+00 3.12 -3.253239797e+00 -4.131784389e+00 -4.351279143e+00 3.14 -3.192738190e+00 -4.080036003e+00 -4.296121250e+00 3.16 -3.133635004e+00 -4.027731138e+00 -4.242262086e+00 3.18 -3.075874763e+00 -3.974923337e+00 -4.189386191e+00 3.20 -3.019360138e+00 -3.921636591e+00 -4.136935668e+00 3.22 -2.963972883e+00 -3.867851602e+00 -4.084428463e+00 3.24 -2.909589123e+00 -3.813512533e+00 -4.031633641e+00 3.26 -2.856055584e+00 -3.758538489e+00 -3.978485243e+00 3.28 -2.803197443e+00 -3.702835521e+00 -3.925001340e+00 3.30 -2.750852302e+00 -3.646308501e+00 -3.871234095e+00 3.32 -2.698921553e+00 -3.588872519e+00 -3.817235776e+00 3.34 -2.647421931e+00 -3.530463706e+00 -3.763037559e+00 3.36 -2.596428111e+00 -3.471048337e+00 -3.708642849e+00 3.38 -2.546003744e+00 -3.410629872e+00 -3.654037203e+00 3.40 -2.496195363e+00 -3.349253888e+00 -3.599217158e+00 3.42 -2.447030678e+00 -3.287010753e+00 -3.544236845e+00 3.44 -2.398516760e+00 -3.224035974e+00 -3.489200769e+00 3.46 -2.350637875e+00 -3.160507013e+00 -3.434218579e+00 3.48 -2.303353531e+00 -3.096635050e+00 -3.379412773e+00 3.50 -2.256611325e+00 -3.032651285e+00 -3.324915317e+00 3.52 -2.210370123e+00 -2.968791501e+00 -3.270836939e+00 3.54 -2.164603567e+00 -2.905288875e+00 -3.217258756e+00 3.56 -2.119299654e+00 -2.842367376e+00 -3.164231177e+00 3.58 -2.074460126e+00 -2.780234630e+00 -3.111774581e+00 3.60 -2.030097632e+00 -2.719074953e+00 -3.059881429e+00 3.62 -1.986220584e+00 -2.659043289e+00 -3.008519505e+00 3.64 -1.942825580e+00 -2.600260924e+00 -2.957636024e+00 3.66 -1.899902207e+00 -2.542813898e+00 -2.907162322e+00 3.68 -1.857437714e+00 -2.486755139e+00 -2.857018917e+00 3.70 -1.815420716e+00 -2.432112194e+00 -2.807120707e+00 3.72 -1.773843913e+00 -2.378898691e+00 -2.757382134e+00 3.74 -1.732705842e+00 -2.327115614e+00 -2.707722118e+00 3.76 -1.692011669e+00 -2.276749255e+00 -2.658068648e+00 3.78 -1.651773053e+00 -2.227772037e+00 -2.608362866e+00 3.80 -1.612007108e+00 -2.180146937e+00 -2.558562583e+00 3.82 -1.572734533e+00 -2.133834267e+00 -2.508645155e+00 3.84 -1.533977191e+00 -2.088782073e+00 -2.458610166e+00 3.86 -1.495755039e+00 -2.044911359e+00 -2.408481529e+00 3.88 -1.458082146e+00 -2.002118367e+00 -2.358308380e+00 3.90 -1.420962028e+00 -1.960281888e+00 -2.308165034e+00 3.92 -1.384382375e+00 -1.919274501e+00 -2.258150058e+00 3.94 -1.348311697e+00 -1.878978240e+00 -2.208384448e+00 3.96 -1.312716865e+00 -1.839305247e+00 -2.159008962e+00 3.98 -1.277577708e+00 -1.800223527e+00 -2.110180560e+00 4.00 -1.242881748e+00 -1.761762786e+00 -2.062067055e+00 4.02 -1.208618260e+00 -1.723966541e+00 -2.014840101e+00 4.04 -1.174773469e+00 -1.686868572e+00 -1.968661078e+00 4.06 -1.141326988e+00 -1.650487331e+00 -1.923669268e+00 4.08 -1.108249547e+00 -1.614826632e+00 -1.879979087e+00 4.10 -1.075502093e+00 -1.579876714e+00 -1.837677936e+00 4.12 -1.043036378e+00 -1.545615055e+00 -1.796823979e+00 4.14 -1.010797118e+00 -1.512006957e+00 -1.757444114e+00 4.16 -9.787258738e-01 -1.479005891e+00 -1.719532360e+00 4.18 -9.467667022e-01 -1.446555051e+00 -1.683048959e+00 4.20 -9.148738365e-01 -1.414597570e+00 -1.647920474e+00 4.22 -8.830214435e-01 -1.383083297e+00 -1.614041192e+00 4.24 -8.512116176e-01 -1.351968507e+00 -1.581276175e+00 4.26 -8.194606791e-01 -1.321215356e+00 -1.549466356e+00 4.28 -7.877873963e-01 -1.290791501e+00 -1.518436363e+00 4.30 -7.562127805e-01 -1.260669816e+00 -1.488002332e+00 4.32 -7.247605606e-01 -1.230828250e+00 -1.457978862e+00 4.34 -6.934577495e-01 -1.201249698e+00 -1.428187868e+00 4.36 -6.623351849e-01 -1.171921999e+00 -1.398469928e+00 4.38 -6.314280270e-01 -1.142837850e+00 -1.368698401e+00 4.40 -6.007761037e-01 -1.113994795e+00 -1.338796211e+00 4.42 -5.704240077e-01 -1.085395169e+00 -1.308736631e+00 4.44 -5.404228617e-01 -1.057045958e+00 -1.278510812e+00 4.46 -5.108312840e-01 -1.028958612e+00 -1.248117521e+00 4.48 -4.817083633e-01 -1.001148739e+00 -1.217562497e+00 4.50 -4.531300195e-01 -9.736357940e-01 -1.186857819e+00 4.52 -4.251632756e-01 -9.464424038e-01 -1.156021252e+00 4.54 -3.979026639e-01 -9.195935262e-01 -1.125075538e+00 4.56 -3.714049636e-01 -8.931161695e-01 -1.094047662e+00 4.58 -3.458266777e-01 -8.670376638e-01 -1.062968077e+00 4.60 -3.208252692e-01 -8.413845491e-01 -1.031869900e+00 4.62 -2.968145522e-01 -8.161818396e-01 -1.000788043e+00 4.64 -2.744801592e-01 -7.914500246e-01 -9.697583603e-01 4.66 -2.554313187e-01 -7.672039349e-01 -9.388166992e-01 4.68 -2.394232018e-01 -7.434525788e-01 -9.079979517e-01 4.70 -2.225641422e-01 -7.201900838e-01 -8.773349934e-01 4.72 -2.034201577e-01 -6.974037419e-01 -8.468577284e-01 4.74 -1.827805911e-01 -6.750657584e-01 -8.165918688e-01 4.76 -1.627330995e-01 -6.531193276e-01 -7.865577788e-01 4.78 -1.444508993e-01 -6.314983282e-01 -7.567692894e-01 4.80 -1.284005360e-01 -6.101298584e-01 -7.272323674e-01 4.82 -1.149973626e-01 -5.889375479e-01 -6.979446674e-01 4.84 -1.043184154e-01 -5.677829409e-01 -6.689042188e-01 4.86 -9.619602536e-02 -5.467015074e-01 -6.401177596e-01 4.88 -9.033836485e-02 -5.257624336e-01 -6.115999460e-01 4.90 -8.639457428e-02 -5.050269611e-01 -5.833721649e-01 4.92 -8.398883618e-02 -4.845481830e-01 -5.554601751e-01 4.94 -8.273665460e-02 -4.644353419e-01 -5.278923746e-01 4.96 -8.228236776e-02 -4.446149019e-01 -5.007042543e-01 4.98 -8.233629752e-02 -4.249188326e-01 -4.739292856e-01 5.00 -8.268330587e-02 -4.052660929e-01 -4.476022130e-01 5.02 -8.318770834e-02 -3.855966616e-01 -4.217685366e-01 5.04 -8.378066455e-02 -3.659582405e-01 -3.964516028e-01 5.06 -8.441723693e-02 -3.460410121e-01 -3.717037014e-01 5.08 -8.506261469e-02 -3.262955682e-01 -3.474637755e-01 5.10 -8.569068057e-02 -3.073616726e-01 -3.234586376e-01 5.12 -8.628277400e-02 -2.897407088e-01 -3.007207897e-01 5.14 -8.682654082e-02 -2.725891656e-01 -2.800590215e-01 5.16 -8.731487171e-02 -2.552470108e-01 -2.616465781e-01 5.18 -8.774493045e-02 -2.374900582e-01 -2.429337021e-01 5.20 -8.811727176e-02 -2.179823723e-01 -2.231961746e-01 5.22 -8.843504737e-02 -1.962800267e-01 -2.026858110e-01 5.24 -8.870329824e-02 -1.734460303e-01 -1.801585812e-01 5.26 -8.892832986e-02 -1.508806204e-01 -1.552045302e-01 5.28 -8.911716737e-02 -1.301457873e-01 -1.292506405e-01 5.30 -8.927708630e-02 -1.120599160e-01 -1.041893784e-01 5.32 -8.941521486e-02 -9.690232505e-02 -8.189398101e-02 5.34 -8.953820300e-02 -8.463699462e-02 -6.318748058e-02 5.36 -8.965195365e-02 -7.505862203e-02 -4.823224560e-02 5.38 -8.976141116e-02 -6.788352930e-02 -3.683628563e-02 5.40 -8.987040220e-02 -6.280274180e-02 -2.863967905e-02 5.42 -8.998152408e-02 -5.951019429e-02 -2.322102912e-02 5.44 -9.009607587e-02 -5.771544152e-02 -2.015285086e-02 5.46 -9.021402754e-02 -5.714739565e-02 -1.902620129e-02 5.48 -9.033402261e-02 -5.755340360e-02 -1.945820904e-02 5.50 -9.045341005e-02 -5.869633222e-02 -2.109112546e-02 5.52 -9.056830120e-02 -6.035240763e-02 -2.358982319e-02 5.54 -9.067364794e-02 -6.232198562e-02 -2.665758218e-02 5.56 -9.076333843e-02 -6.444171305e-02 -3.005364627e-02 5.58 -9.083030708e-02 -6.658531399e-02 -3.359373486e-02 5.60 -9.086665580e-02 -6.866370826e-02 -3.714966878e-02 5.62 -9.086378366e-02 -7.062423556e-02 -4.064775883e-02 5.64 -9.081252261e-02 -7.243711495e-02 -4.404808344e-02 5.66 -9.070327720e-02 -7.408103373e-02 -4.732259453e-02 5.68 -9.052616649e-02 -7.554101376e-02 -5.045177387e-02 5.70 -9.027116670e-02 -7.680757243e-02 -5.342325750e-02 5.72 -8.992825357e-02 -7.787593368e-02 -5.623055389e-02 5.74 -8.948754372e-02 -7.874529139e-02 -5.887186008e-02 5.76 -8.893943447e-02 -7.941812736e-02 -6.134898054e-02 5.78 -8.827474234e-02 -7.989958725e-02 -6.366635363e-02 5.80 -8.748484021e-02 -8.019691762e-02 -6.583019120e-02 5.82 -8.656179420e-02 -8.031896855e-02 -6.784773755e-02 5.84 -8.549850088e-02 -8.027576628e-02 -6.972665454e-02 5.86 -8.428882651e-02 -8.007816137e-02 -7.147454049e-02 5.88 -8.292774991e-02 -7.973755836e-02 -7.309859121e-02 5.90 -8.141151095e-02 -7.926573341e-02 -7.460541241e-02 5.92 -7.973776732e-02 -7.867474748e-02 -7.600099345e-02 5.94 -7.790576215e-02 -7.797696269e-02 -7.729085324e-02 5.96 -7.591650575e-02 -7.718517065e-02 -7.848037009e-02 5.98 -7.377297492e-02 -7.631284194e-02 -7.957530782e-02 6.00 -7.148033368e-02 -7.537450666e-02 -8.058255152e-02