# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Sordelet-D-J-Kramer-M-J--Cu-Zr # implementation = 2007--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 2.650793696e+04 nan nan 1.14 2.420279385e+04 nan nan 1.16 2.205456747e+04 nan nan 1.18 2.005030628e+04 nan nan 1.20 1.817818422e+04 nan nan 1.22 1.642762044e+04 nan nan 1.24 1.478916506e+04 2.458588382e+04 nan 1.26 1.325438138e+04 2.258737374e+04 2.613171436e+04 1.28 1.181523390e+04 2.071230645e+04 2.408925550e+04 1.30 1.046433828e+04 1.895148641e+04 2.217202101e+04 1.32 9.195003424e+03 1.729656174e+04 2.037062438e+04 1.34 8.001212927e+03 1.573984473e+04 1.867653826e+04 1.36 6.877486441e+03 1.427427179e+04 1.708210018e+04 1.38 5.818779728e+03 1.289335574e+04 1.557998573e+04 1.40 4.821506674e+03 1.159109996e+04 1.416344783e+04 1.42 3.961638293e+03 1.036200737e+04 1.282630536e+04 1.44 3.261838174e+03 9.201132524e+03 1.156291440e+04 1.46 2.691089104e+03 8.103789806e+03 1.036813176e+04 1.48 2.224616717e+03 7.065709802e+03 9.237264639e+03 1.50 1.842571969e+03 6.082962705e+03 8.166003418e+03 1.52 1.529033474e+03 5.151864753e+03 7.150353449e+03 1.54 1.271217414e+03 4.302480412e+03 6.186631797e+03 1.56 1.058825362e+03 3.596734918e+03 5.271460599e+03 1.58 8.835287221e+02 3.011704589e+03 4.423388440e+03 1.60 7.385742446e+02 2.525845745e+03 3.710918255e+03 1.62 6.184752847e+02 2.121647970e+03 3.117525091e+03 1.64 5.187556379e+02 1.784837110e+03 2.622593042e+03 1.66 4.358064202e+02 1.503743402e+03 2.209276978e+03 1.68 3.666863792e+02 1.268803175e+03 1.863702891e+03 1.70 3.089780538e+02 1.072161630e+03 1.574443574e+03 1.72 2.606928019e+02 9.073543945e+02 1.332042000e+03 1.74 2.201935298e+02 7.690451267e+02 1.128661983e+03 1.76 1.861304676e+02 6.528181819e+02 9.578033450e+02 1.78 1.573931481e+02 5.550134797e+02 8.140662738e+02 1.80 1.330728641e+02 4.725883778e+02 6.929664996e+02 1.82 1.124268922e+02 4.030014206e+02 5.907673197e+02 1.84 9.484635201e+01 3.441407929e+02 5.043711952e+02 1.86 7.982613825e+01 2.942624433e+02 4.312234272e+02 1.88 6.694616637e+01 2.519131038e+02 3.691963450e+02 1.90 5.590667669e+01 2.158793585e+02 3.165141294e+02 1.92 4.643325669e+01 1.851482450e+02 2.716939956e+02 1.94 3.827872941e+01 1.588743313e+02 2.334952395e+02 1.96 3.144253199e+01 1.363520284e+02 2.008767808e+02 1.98 2.576246626e+01 1.169920547e+02 1.729626275e+02 2.00 2.103100024e+01 1.003045722e+02 1.490141367e+02 2.02 1.707691783e+01 8.590198558e+01 1.284089689e+02 2.04 1.376135277e+01 7.343237918e+01 1.106226099e+02 2.06 1.097514406e+01 6.259131881e+01 9.521458660e+01 2.08 8.631850522e+00 5.312150442e+01 8.181959911e+01 2.10 6.657798513e+00 4.480633700e+01 7.013897566e+01 2.12 4.989226123e+00 3.750061944e+01 5.992434509e+01 2.14 3.572234984e+00 3.124287351e+01 5.096266084e+01 2.16 2.361908364e+00 2.590365208e+01 4.307153186e+01 2.18 1.321093400e+00 2.134508653e+01 3.614123837e+01 2.20 4.198107618e-01 1.745367456e+01 3.021180938e+01 2.22 -3.655783020e-01 1.413479025e+01 2.514674450e+01 2.24 -1.054060584e+00 1.130578754e+01 2.081126992e+01 2.26 -1.661045355e+00 8.893448047e+00 1.709222111e+01 2.28 -2.199459127e+00 6.833611925e+00 1.389505632e+01 2.30 -2.680668248e+00 5.070482062e+00 1.114047105e+01 2.32 -3.106888790e+00 3.575557670e+00 8.789744921e+00 2.34 -3.480863215e+00 2.321455198e+00 6.804651200e+00 2.36 -3.811769208e+00 1.265470118e+00 5.123414259e+00 2.38 -4.106455426e+00 3.714817801e-01 3.693972755e+00 2.40 -4.369041876e+00 -3.904935327e-01 2.472835207e+00 2.42 -4.600452133e+00 -1.044993144e+00 1.424231805e+00 2.44 -4.800198098e+00 -1.612086025e+00 5.194029107e-01 2.46 -4.968640569e+00 -2.107858179e+00 -2.638246813e-01 2.48 -5.107047530e+00 -2.544842671e+00 -9.413571826e-01 2.50 -5.217480726e+00 -2.932524378e+00 -1.525382571e+00 2.52 -5.302750823e+00 -3.277944867e+00 -2.026774871e+00 2.54 -5.366158059e+00 -3.586433156e+00 -2.455676454e+00 2.56 -5.411111406e+00 -3.862319761e+00 -2.821990657e+00 2.58 -5.440905315e+00 -4.109004562e+00 -3.135150368e+00 2.60 -5.458714165e+00 -4.329007804e+00 -3.403871152e+00 2.62 -5.467574351e+00 -4.524224804e+00 -3.636123578e+00 2.64 -5.470292822e+00 -4.696276204e+00 -3.839078734e+00 2.66 -5.469880853e+00 -4.846781864e+00 -4.019019462e+00 2.68 -5.469380646e+00 -4.977463026e+00 -4.181220253e+00 2.70 -5.470488421e+00 -5.090171875e+00 -4.329815418e+00 2.72 -5.473353915e+00 -5.186858274e+00 -4.467925449e+00 2.74 -5.477226368e+00 -5.269473152e+00 -4.597948000e+00 2.76 -5.480711360e+00 -5.339782216e+00 -4.721551095e+00 2.78 -5.481927993e+00 -5.399303560e+00 -4.839647908e+00 2.80 -5.478987455e+00 -5.449660301e+00 -4.952421935e+00 2.82 -5.470795035e+00 -5.492507030e+00 -5.059415383e+00 2.84 -5.456049499e+00 -5.529198439e+00 -5.159687076e+00 2.86 -5.434061966e+00 -5.560400705e+00 -5.252062233e+00 2.88 -5.404693216e+00 -5.585764648e+00 -5.335500997e+00 2.90 -5.368288000e+00 -5.604320479e+00 -5.409428957e+00 2.92 -5.325583619e+00 -5.615622449e+00 -5.473498887e+00 2.94 -5.277580789e+00 -5.619450715e+00 -5.527424790e+00 2.96 -5.225314148e+00 -5.615587875e+00 -5.571017609e+00 2.98 -5.169683054e+00 -5.604052108e+00 -5.604459570e+00 3.00 -5.111423837e+00 -5.585078663e+00 -5.628675996e+00 3.02 -5.051066382e+00 -5.559120903e+00 -5.644840302e+00 3.04 -4.988937829e+00 -5.527036933e+00 -5.653777626e+00 3.06 -4.925092106e+00 -5.490459899e+00 -5.656169513e+00 3.08 -4.859298156e+00 -5.450884383e+00 -5.652782380e+00 3.10 -4.791497160e+00 -5.409102879e+00 -5.644450097e+00 3.12 -4.721908128e+00 -5.365872836e+00 -5.632003191e+00 3.14 -4.650917477e+00 -5.321688989e+00 -5.616460302e+00 3.16 -4.578974146e+00 -5.276904418e+00 -5.598501504e+00 3.18 -4.506490095e+00 -5.231895148e+00 -5.577581360e+00 3.20 -4.433746433e+00 -5.187071111e+00 -5.552600747e+00 3.22 -4.360809188e+00 -5.142720144e+00 -5.522502209e+00 3.24 -4.287553311e+00 -5.098907435e+00 -5.486843061e+00 3.26 -4.213834236e+00 -5.055503538e+00 -5.445717529e+00 3.28 -4.139530970e+00 -5.012225164e+00 -5.399564915e+00 3.30 -4.064568833e+00 -4.968696966e+00 -5.348975560e+00 3.32 -3.988971570e+00 -4.924510372e+00 -5.294500922e+00 3.34 -3.912923552e+00 -4.879246239e+00 -5.236610719e+00 3.36 -3.836689520e+00 -4.832494466e+00 -5.175698236e+00 3.38 -3.760514156e+00 -4.783874839e+00 -5.112114045e+00 3.40 -3.684607690e+00 -4.733056856e+00 -5.046241068e+00 3.42 -3.609142096e+00 -4.679780607e+00 -4.978552423e+00 3.44 -3.534253629e+00 -4.623880204e+00 -4.909558063e+00 3.46 -3.460050379e+00 -4.565302553e+00 -4.839695903e+00 3.48 -3.386622891e+00 -4.504116049e+00 -4.769293972e+00 3.50 -3.314055341e+00 -4.440504392e+00 -4.698633455e+00 3.52 -3.242432928e+00 -4.374748439e+00 -4.628076338e+00 3.54 -3.171834222e+00 -4.307184732e+00 -4.558011038e+00 3.56 -3.102322442e+00 -4.238158101e+00 -4.488770477e+00 3.58 -3.033953379e+00 -4.168012727e+00 -4.420619082e+00 3.60 -2.966778929e+00 -4.097083361e+00 -4.353750085e+00 3.62 -2.900809381e+00 -4.025682753e+00 -4.288285942e+00 3.64 -2.835993377e+00 -3.954085812e+00 -4.224281299e+00 3.66 -2.772235404e+00 -3.882511237e+00 -4.161728007e+00 3.68 -2.709413419e+00 -3.811101408e+00 -4.100561759e+00 3.70 -2.647394035e+00 -3.739918739e+00 -4.040669933e+00 3.72 -2.586045330e+00 -3.669013277e+00 -3.981900229e+00 3.74 -2.525247209e+00 -3.598454073e+00 -3.924069845e+00 3.76 -2.464899531e+00 -3.528319837e+00 -3.866974808e+00 3.78 -2.404928011e+00 -3.458692479e+00 -3.810399261e+00 3.80 -2.345288041e+00 -3.389656257e+00 -3.754124538e+00 3.82 -2.285966658e+00 -3.321301110e+00 -3.697937860e+00 3.84 -2.226983523e+00 -3.253705154e+00 -3.641642070e+00 3.86 -2.168390564e+00 -3.186909386e+00 -3.585065276e+00 3.88 -2.110269673e+00 -3.120915133e+00 -3.528068418e+00 3.90 -2.052728960e+00 -3.055689417e+00 -3.470551636e+00 3.92 -1.995897908e+00 -2.991177025e+00 -3.412459492e+00 3.94 -1.939921642e+00 -2.927320270e+00 -3.353784881e+00 3.96 -1.884954385e+00 -2.864087507e+00 -3.294571691e+00 3.98 -1.831151603e+00 -2.801511086e+00 -3.234915971e+00 4.00 -1.778662269e+00 -2.739701472e+00 -3.174962894e+00 4.02 -1.727621820e+00 -2.678788444e+00 -3.114899334e+00 4.04 -1.678145609e+00 -2.618881395e+00 -3.054922628e+00 4.06 -1.630323112e+00 -2.560053525e+00 -2.995212405e+00 4.08 -1.584213426e+00 -2.502345017e+00 -2.935929075e+00 4.10 -1.539843584e+00 -2.445767673e+00 -2.877213230e+00 4.12 -1.497209785e+00 -2.390309329e+00 -2.819183649e+00 4.14 -1.456279525e+00 -2.335937923e+00 -2.761934071e+00 4.16 -1.416995990e+00 -2.282605365e+00 -2.705529156e+00 4.18 -1.379285248e+00 -2.230251110e+00 -2.649999917e+00 4.20 -1.343066565e+00 -2.178805547e+00 -2.595339086e+00 4.22 -1.308266282e+00 -2.128193101e+00 -2.541496755e+00 4.24 -1.274830018e+00 -2.078335173e+00 -2.488376784e+00 4.26 -1.242705807e+00 -2.029152807e+00 -2.435835434e+00 4.28 -1.211828228e+00 -1.980569189e+00 -2.383697504e+00 4.30 -1.182118265e+00 -1.932511892e+00 -2.331780923e+00 4.32 -1.153484272e+00 -1.884914908e+00 -2.279905416e+00 4.34 -1.125823351e+00 -1.837720485e+00 -2.227901908e+00 4.36 -1.099023026e+00 -1.790880691e+00 -2.175625997e+00 4.38 -1.072963275e+00 -1.744358755e+00 -2.122976205e+00 4.40 -1.047518858e+00 -1.698130147e+00 -2.069916970e+00 4.42 -1.022562360e+00 -1.652183380e+00 -2.016481696e+00 4.44 -9.979666182e-01 -1.606520080e+00 -1.962730260e+00 4.46 -9.736080513e-01 -1.561154714e+00 -1.908733885e+00 4.48 -9.493715291e-01 -1.516114309e+00 -1.854572873e+00 4.50 -9.251510378e-01 -1.471437875e+00 -1.800334576e+00 4.52 -9.008590494e-01 -1.427175438e+00 -1.746111391e+00 4.54 -8.764226136e-01 -1.383386653e+00 -1.691998889e+00 4.56 -8.518008049e-01 -1.340139009e+00 -1.638094036e+00 4.58 -8.269692586e-01 -1.297505536e+00 -1.584493527e+00 4.60 -8.019483505e-01 -1.255562024e+00 -1.531292253e+00 4.62 -7.767692711e-01 -1.214383739e+00 -1.478581930e+00 4.64 -7.513818532e-01 -1.174041526e+00 -1.426449847e+00 4.66 -7.260196868e-01 -1.134597366e+00 -1.374977810e+00 4.68 -7.009175326e-01 -1.096099417e+00 -1.324241203e+00 4.70 -6.763190195e-01 -1.058577201e+00 -1.274308264e+00 4.72 -6.521866315e-01 -1.022035864e+00 -1.225239486e+00 4.74 -6.282182775e-01 -9.864493101e-01 -1.177087245e+00 4.76 -6.043180391e-01 -9.517524340e-01 -1.129895535e+00 4.78 -5.805372562e-01 -9.178340549e-01 -1.083699913e+00 4.80 -5.570101128e-01 -8.845625890e-01 -1.038527625e+00 4.82 -5.339296469e-01 -8.518288884e-01 -9.943978201e-01 4.84 -5.116695232e-01 -8.195504766e-01 -9.513219791e-01 4.86 -4.904942888e-01 -7.876714741e-01 -9.093044591e-01 4.88 -4.705258643e-01 -7.561582368e-01 -8.683432939e-01 4.90 -4.517552646e-01 -7.249952571e-01 -8.284308765e-01 4.92 -4.340469687e-01 -6.941779568e-01 -7.895547587e-01 4.94 -4.171581507e-01 -6.637148819e-01 -7.516992539e-01 4.96 -4.008211911e-01 -6.336225299e-01 -7.148457157e-01 4.98 -3.848122631e-01 -6.039245703e-01 -6.789742879e-01 5.00 -3.689592942e-01 -5.746562474e-01 -6.440652207e-01 5.02 -3.531232625e-01 -5.458491514e-01 -6.100991604e-01 5.04 -3.372201346e-01 -5.175456171e-01 -5.770599035e-01 5.06 -3.211814899e-01 -4.897991940e-01 -5.449345544e-01 5.08 -3.048734245e-01 -4.626274918e-01 -5.137133260e-01 5.10 -2.881173129e-01 -4.360271786e-01 -4.833979134e-01 5.12 -2.720455181e-01 -4.101562887e-01 -4.539847327e-01 5.14 -2.575850186e-01 -3.851490330e-01 -4.254912595e-01 5.16 -2.432274187e-01 -3.611120924e-01 -3.979460585e-01 5.18 -2.266768217e-01 -3.381698107e-01 -3.712798832e-01 5.20 -2.072268197e-01 -3.161721195e-01 -3.456090690e-01 5.22 -1.850898783e-01 -2.946182719e-01 -3.211046323e-01 5.24 -1.619005672e-01 -2.742992434e-01 -2.979021588e-01 5.26 -1.395354244e-01 -2.559323102e-01 -2.761341436e-01 5.28 -1.189935772e-01 -2.389263700e-01 -2.552077764e-01 5.30 -1.007099366e-01 -2.208719185e-01 -2.373417477e-01 5.32 -8.478356380e-02 -1.995550147e-01 -2.222531162e-01 5.34 -7.112842785e-02 -1.755902179e-01 -2.044626529e-01 5.36 -5.956869974e-02 -1.522559592e-01 -1.826443960e-01 5.38 -4.989563080e-02 -1.320183839e-01 -1.588577957e-01 5.40 -4.189808779e-02 -1.156938228e-01 -1.372531482e-01 5.42 -3.537611394e-02 -1.032552908e-01 -1.197526602e-01 5.44 -3.014652492e-02 -9.429982926e-02 -1.067041037e-01 5.46 -2.604394272e-02 -8.829022209e-02 -9.773017893e-02 5.48 -2.291971896e-02 -8.466621720e-02 -9.216649450e-02 5.50 -2.064045368e-02 -8.288615565e-02 -8.926602958e-02 5.52 -1.908697710e-02 -8.243817199e-02 -8.828480031e-02 5.54 -1.815413228e-02 -8.286742346e-02 -8.855280860e-02 5.56 -1.775137608e-02 -8.380284004e-02 -8.952538666e-02 5.58 -1.780403964e-02 -8.495777675e-02 -9.078717284e-02 5.60 -1.825508019e-02 -8.612965077e-02 -9.205150877e-02 5.62 -1.906600819e-02 -8.719794492e-02 -9.315648016e-02 5.64 -2.020684413e-02 -8.809307574e-02 -9.401678574e-02 5.66 -2.164526057e-02 -8.876362172e-02 -9.457375542e-02 5.68 -2.334613933e-02 -8.917195707e-02 -9.478869313e-02 5.70 -2.527220298e-02 -8.929283049e-02 -9.464061051e-02 5.72 -2.738462143e-02 -8.911197729e-02 -9.412394991e-02 5.74 -2.964360737e-02 -8.862481849e-02 -9.324640780e-02 5.76 -3.200898166e-02 -8.783519186e-02 -9.202680278e-02 5.78 -3.444070212e-02 -8.675415920e-02 -9.049306487e-02 5.80 -3.689935677e-02 -8.539886279e-02 -8.868032791e-02 5.82 -3.934661074e-02 -8.379142053e-02 -8.662910169e-02 5.84 -4.174559591e-02 -8.195787196e-02 -8.438356329e-02 5.86 -4.406125889e-02 -7.992714376e-02 -8.198990938e-02 5.88 -4.626062962e-02 -7.773003412e-02 -7.949478400e-02 5.90 -4.831304475e-02 -7.539821601e-02 -7.694376541e-02 5.92 -5.019028871e-02 -7.296323788e-02 -7.437989711e-02 5.94 -5.186667368e-02 -7.045552296e-02 -7.184225141e-02 5.96 -5.331904305e-02 -6.790334878e-02 -6.936450035e-02 5.98 -5.452669886e-02 -6.533182219e-02 -6.697351714e-02 6.00 -5.547125243e-02 -6.276180516e-02 -6.468793657e-02