# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Byggmastar-J-Hodille-E-A-Ferro-Y-Nordlund-K--Be-O # implementation = 2018--Byggmastar-J--Be-O--LAMMPS--ipr1 # composition = BeO # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan 8.184381693e+02 8.184381693e+02 nan nan 0.54 nan nan nan nan 7.115360142e+02 7.115360142e+02 nan nan 0.56 nan nan nan nan 6.194674993e+02 6.194674993e+02 nan nan 0.58 nan nan nan nan 5.387915496e+02 5.387915496e+02 nan nan 0.60 nan nan nan nan 4.694093545e+02 4.694093545e+02 nan nan 0.62 6.866899940e+02 6.866899940e+02 nan nan 4.112659361e+02 4.112659361e+02 nan nan 0.64 6.090505160e+02 6.090505160e+02 nan nan 3.620206005e+02 3.620206005e+02 nan nan 0.66 5.418546104e+02 5.418546104e+02 7.351762148e+02 7.351762148e+02 3.202285547e+02 3.202285547e+02 nan nan 0.68 4.830653920e+02 4.830653920e+02 6.587556255e+02 6.587556255e+02 2.842604807e+02 2.842604807e+02 7.041907227e+02 7.041907227e+02 0.70 4.321311797e+02 4.321311797e+02 5.919886393e+02 5.919886393e+02 2.525969949e+02 2.525969949e+02 6.316291938e+02 6.316291938e+02 0.72 3.882936272e+02 3.882936272e+02 5.337295108e+02 5.337295108e+02 2.251697069e+02 2.251697069e+02 5.693708646e+02 5.693708646e+02 0.74 3.506743317e+02 3.506743317e+02 4.831728300e+02 4.831728300e+02 2.014824029e+02 2.014824029e+02 5.161501667e+02 5.161501667e+02 0.76 3.183510234e+02 3.183510234e+02 4.392809696e+02 4.392809696e+02 1.809566527e+02 1.809566527e+02 4.702248100e+02 4.702248100e+02 0.78 2.899065415e+02 2.899065415e+02 4.014530538e+02 4.014530538e+02 1.634876491e+02 1.634876491e+02 4.300843199e+02 4.300843199e+02 0.80 2.641232726e+02 2.641232726e+02 3.684101883e+02 3.684101883e+02 1.487389333e+02 1.487389333e+02 3.946511969e+02 3.946511969e+02 0.82 2.409554698e+02 2.409554698e+02 3.386797259e+02 3.386797259e+02 1.358996926e+02 1.358996926e+02 3.631853959e+02 3.631853959e+02 0.84 2.198138639e+02 2.198138639e+02 3.114342182e+02 3.114342182e+02 1.242065232e+02 1.242065232e+02 3.347916935e+02 3.347916935e+02 0.86 2.003633378e+02 2.003633378e+02 2.862513436e+02 2.862513436e+02 1.132590778e+02 1.132590778e+02 3.089185752e+02 3.089185752e+02 0.88 1.825868747e+02 1.825868747e+02 2.631981251e+02 2.631981251e+02 1.030841363e+02 1.030841363e+02 2.850931750e+02 2.850931750e+02 0.90 1.669807526e+02 1.669807526e+02 2.426710773e+02 2.426710773e+02 9.402709218e+01 9.402709218e+01 2.626549629e+02 2.626549629e+02 0.92 1.532978241e+02 1.532978241e+02 2.240305756e+02 2.240305756e+02 8.596213525e+01 8.596213525e+01 2.413125057e+02 2.413125057e+02 0.94 1.410114794e+02 1.410114794e+02 2.062729427e+02 2.062729427e+02 7.842469668e+01 7.842469668e+01 2.211579248e+02 2.211579248e+02 0.96 1.298082350e+02 1.298082350e+02 1.892323322e+02 1.892323322e+02 7.135959025e+01 7.135959025e+01 2.023688642e+02 2.023688642e+02 0.98 1.193074298e+02 1.193074298e+02 1.729667342e+02 1.729667342e+02 6.469918139e+01 6.469918139e+01 1.851506836e+02 1.851506836e+02 1.00 1.093377909e+02 1.093377909e+02 1.577212758e+02 1.577212758e+02 5.849522557e+01 5.849522557e+01 1.696708606e+02 1.696708606e+02 1.02 9.996373083e+01 9.996373083e+01 1.436603718e+02 1.436603718e+02 5.276246882e+01 5.276246882e+01 1.555263214e+02 1.555263214e+02 1.04 9.123119287e+01 9.123119287e+01 1.309391457e+02 1.309391457e+02 4.757162480e+01 4.757162480e+01 1.426115351e+02 1.426115351e+02 1.06 8.293752503e+01 8.293752503e+01 1.196190298e+02 1.196190298e+02 4.300987982e+01 4.300987982e+01 1.306288827e+02 1.306288827e+02 1.08 7.513719964e+01 7.513719964e+01 1.097137706e+02 1.097137706e+02 3.912644120e+01 3.912644120e+01 1.194990909e+02 1.194990909e+02 1.10 6.784737171e+01 6.784737171e+01 1.007489796e+02 1.007489796e+02 3.564070925e+01 3.564070925e+01 1.091749303e+02 1.091749303e+02 1.12 6.098883549e+01 6.098883549e+01 9.256552156e+01 9.256552156e+01 3.246091950e+01 3.246091950e+01 9.967048189e+01 9.967048189e+01 1.14 5.455701071e+01 5.455701071e+01 8.512661368e+01 8.512661368e+01 2.956926146e+01 2.956926146e+01 9.093065593e+01 9.093065593e+01 1.16 4.863555556e+01 4.863555556e+01 7.836837452e+01 7.836837452e+01 2.694163284e+01 2.694163284e+01 8.297369799e+01 8.297369799e+01 1.18 4.335952777e+01 4.335952777e+01 7.212508210e+01 7.212508210e+01 2.451094369e+01 2.451094369e+01 7.572508458e+01 7.572508458e+01 1.20 3.898434672e+01 3.898434672e+01 6.626886249e+01 6.626886249e+01 2.219724619e+01 2.219724619e+01 6.906244033e+01 6.906244033e+01 1.22 3.549743903e+01 3.549743903e+01 6.063402891e+01 6.063402891e+01 1.994993358e+01 1.994993358e+01 6.295099250e+01 6.295099250e+01 1.24 3.232332992e+01 3.232332992e+01 5.510961604e+01 5.510961604e+01 1.771572813e+01 1.771572813e+01 5.742065391e+01 5.742065391e+01 1.26 2.940012752e+01 2.940012752e+01 4.975257321e+01 4.975257321e+01 1.550435179e+01 1.550435179e+01 5.245167959e+01 5.245167959e+01 1.28 2.671931785e+01 2.671931785e+01 4.458808661e+01 4.458808661e+01 1.330131718e+01 1.330131718e+01 4.792781392e+01 4.792781392e+01 1.30 2.426909846e+01 2.426909846e+01 3.960854757e+01 3.960854757e+01 1.106398972e+01 1.106398972e+01 4.382421446e+01 4.382421446e+01 1.32 2.203425953e+01 2.203425953e+01 3.478541172e+01 3.478541172e+01 8.719017147e+00 8.719017147e+00 3.996958965e+01 3.996958965e+01 1.34 1.998007220e+01 1.998007220e+01 3.010429623e+01 3.010429623e+01 6.167065960e+00 6.167065960e+00 3.630769799e+01 3.630769799e+01 1.36 1.799514922e+01 1.799514922e+01 2.562862158e+01 2.562862158e+01 3.321139737e+00 3.321139737e+00 3.281677668e+01 3.281677668e+01 1.38 1.602342510e+01 1.602342510e+01 2.159943494e+01 2.159943494e+01 2.783960094e-01 2.783960094e-01 2.943857563e+01 2.943857563e+01 1.40 1.407820658e+01 1.407820658e+01 1.846448693e+01 1.846448693e+01 -2.171674534e+00 -2.171674534e+00 2.616844232e+01 2.616844232e+01 1.42 1.216789436e+01 1.216789436e+01 1.643845331e+01 1.643845331e+01 -2.895082004e+00 -2.895082004e+00 2.297771420e+01 2.297771420e+01 1.44 1.029601508e+01 1.029601508e+01 1.470106749e+01 1.470106749e+01 -3.292095961e+00 -3.292095961e+00 1.987452547e+01 1.987452547e+01 1.46 8.464406942e+00 8.464406942e+00 1.310092943e+01 1.310092943e+01 -3.643223005e+00 -3.643223005e+00 1.691023397e+01 1.691023397e+01 1.48 6.678480464e+00 6.678480464e+00 1.160947603e+01 1.160947603e+01 -3.968767283e+00 -3.968767283e+00 1.418216382e+01 1.418216382e+01 1.50 4.954240923e+00 4.954240923e+00 1.020767442e+01 1.020767442e+01 -4.281054644e+00 -4.281054644e+00 1.184031543e+01 1.184031543e+01 1.52 3.325394686e+00 3.325394686e+00 8.903030620e+00 8.903030620e+00 -4.569836906e+00 -4.569836906e+00 1.004439527e+01 1.004439527e+01 1.54 1.848102148e+00 1.848102148e+00 7.701470893e+00 7.701470893e+00 -4.827072583e+00 -4.827072583e+00 8.649601594e+00 8.649601594e+00 1.56 6.027750846e-01 6.027750846e-01 6.605876334e+00 6.605876334e+00 -5.047381038e+00 -5.047381038e+00 7.417491206e+00 7.417491206e+00 1.58 -4.523095669e-01 -4.523095669e-01 5.615436431e+00 5.615436431e+00 -5.227633330e+00 -5.227633330e+00 6.332646747e+00 6.332646747e+00 1.60 -1.336604898e+00 -1.336604898e+00 4.725751173e+00 4.725751173e+00 -5.366226270e+00 -5.366226270e+00 5.345720979e+00 5.345720979e+00 1.62 -1.948903826e+00 -1.948903826e+00 3.929490780e+00 3.929490780e+00 -5.462853158e+00 -5.462853158e+00 4.448708504e+00 4.448708504e+00 1.64 -2.300887620e+00 -2.300887620e+00 3.217361110e+00 3.217361110e+00 -5.519230809e+00 -5.519230809e+00 3.636352982e+00 3.636352982e+00 1.66 -2.601045880e+00 -2.601045880e+00 2.567192696e+00 2.567192696e+00 -5.545628395e+00 -5.545628395e+00 2.901425972e+00 2.901425972e+00 1.68 -2.867094674e+00 -2.867094674e+00 1.944808487e+00 1.944808487e+00 -5.557624000e+00 -5.557624000e+00 2.242559287e+00 2.242559287e+00 1.70 -3.104778978e+00 -3.104778978e+00 1.349759594e+00 1.349759594e+00 -5.556934716e+00 -5.556934716e+00 1.656173523e+00 1.656173523e+00 1.72 -3.322172074e+00 -3.322172074e+00 7.827764639e-01 7.827764639e-01 -5.544748042e+00 -5.544748042e+00 1.126507954e+00 1.126507954e+00 1.74 -3.514362410e+00 -3.514362410e+00 2.441911198e-01 2.441911198e-01 -5.522164307e+00 -5.522164307e+00 6.475356652e-01 6.475356652e-01 1.76 -3.676945290e+00 -3.676945290e+00 -2.660273280e-01 -2.660273280e-01 -5.490202550e+00 -5.490202550e+00 2.160935321e-01 2.160935321e-01 1.78 -3.807636659e+00 -3.807636659e+00 -7.481755397e-01 -7.481755397e-01 -5.449806016e+00 -5.449806016e+00 -1.728293721e-01 -1.728293721e-01 1.80 -3.906664991e+00 -3.906664991e+00 -1.202648360e+00 -1.202648360e+00 -5.401847293e+00 -5.401847293e+00 -5.226800657e-01 -5.226800657e-01 1.82 -3.976724573e+00 -3.976724573e+00 -1.629691690e+00 -1.629691690e+00 -5.347133111e+00 -5.347133111e+00 -8.363599737e-01 -8.363599737e-01 1.84 -4.022502061e+00 -4.022502061e+00 -2.029071950e+00 -2.029071950e+00 -5.286408825e+00 -5.286408825e+00 -1.118619183e+00 -1.118619183e+00 1.86 -4.049872892e+00 -4.049872892e+00 -2.399675724e+00 -2.399675724e+00 -5.220362607e+00 -5.220362607e+00 -1.383442675e+00 -1.383442675e+00 1.88 -4.064938174e+00 -4.064938174e+00 -2.739092273e+00 -2.739092273e+00 -5.149629364e+00 -5.149629364e+00 -1.632956794e+00 -1.632956794e+00 1.90 -4.073093205e+00 -4.073093205e+00 -3.043299929e+00 -3.043299929e+00 -5.074794397e+00 -5.074794397e+00 -1.866958533e+00 -1.866958533e+00 1.92 -4.074249059e+00 -4.074249059e+00 -3.306665273e+00 -3.306665273e+00 -4.996396825e+00 -4.996396825e+00 -2.085561687e+00 -2.085561687e+00 1.94 -4.066820563e+00 -4.066820563e+00 -3.522519426e+00 -3.522519426e+00 -4.914932779e+00 -4.914932779e+00 -2.289125768e+00 -2.289125768e+00 1.96 -4.051625612e+00 -4.051625612e+00 -3.684490629e+00 -3.684490629e+00 -4.830858392e+00 -4.830858392e+00 -2.478160493e+00 -2.478160493e+00 1.98 -4.029421802e+00 -4.029421802e+00 -3.788444446e+00 -3.788444446e+00 -4.744592587e+00 -4.744592587e+00 -2.653208164e+00 -2.653208164e+00 2.00 -4.000910494e+00 -4.000910494e+00 -3.837971143e+00 -3.837971143e+00 -4.656519684e+00 -4.656519684e+00 -2.814410644e+00 -2.814410644e+00 2.02 -3.966740608e+00 -3.966740608e+00 -3.867980805e+00 -3.867980805e+00 -4.566991839e+00 -4.566991839e+00 -2.961653071e+00 -2.961653071e+00 2.04 -3.927512179e+00 -3.927512179e+00 -3.887346079e+00 -3.887346079e+00 -4.476331315e+00 -4.476331315e+00 -3.094759023e+00 -3.094759023e+00 2.06 -3.883779674e+00 -3.883779674e+00 -3.897012207e+00 -3.897012207e+00 -4.384832607e+00 -4.384832607e+00 -3.213356724e+00 -3.213356724e+00 2.08 -3.836055103e+00 -3.836055103e+00 -3.898642426e+00 -3.898642426e+00 -4.292764425e+00 -4.292764425e+00 -3.316824433e+00 -3.316824433e+00 2.10 -3.784810918e+00 -3.784810918e+00 -3.894040451e+00 -3.894040451e+00 -4.200371546e+00 -4.200371546e+00 -3.404269722e+00 -3.404269722e+00 2.12 -3.730482732e+00 -3.730482732e+00 -3.882075371e+00 -3.882075371e+00 -4.107876540e+00 -4.107876540e+00 -3.474565990e+00 -3.474565990e+00 2.14 -3.673471854e+00 -3.673471854e+00 -3.861799833e+00 -3.861799833e+00 -4.015481385e+00 -4.015481385e+00 -3.526467499e+00 -3.526467499e+00 2.16 -3.614147660e+00 -3.614147660e+00 -3.832708876e+00 -3.832708876e+00 -3.923368973e+00 -3.923368973e+00 -3.558811434e+00 -3.558811434e+00 2.18 -3.552849812e+00 -3.552849812e+00 -3.794807788e+00 -3.794807788e+00 -3.831704509e+00 -3.831704509e+00 -3.570789557e+00 -3.570789557e+00 2.20 -3.489890328e+00 -3.489890328e+00 -3.748623745e+00 -3.748623745e+00 -3.740636823e+00 -3.740636823e+00 -3.562237919e+00 -3.562237919e+00 2.22 -3.425555514e+00 -3.425555514e+00 -3.695161522e+00 -3.695161522e+00 -3.650299594e+00 -3.650299594e+00 -3.534078960e+00 -3.534078960e+00 2.24 -3.360107778e+00 -3.360107778e+00 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