# 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 = AlCr3 # 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 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 3.520429378e+07 nan nan 1.02 2.498535588e+07 nan nan 1.04 1.779809576e+07 nan nan 1.06 1.272147004e+07 nan nan 1.08 9.121333592e+06 nan nan 1.10 6.558729212e+06 3.059201521e+07 nan 1.12 4.728293019e+06 2.237015059e+07 3.647471899e+07 1.14 3.416602867e+06 1.640723809e+07 2.685360486e+07 1.16 2.473812356e+06 1.206737829e+07 1.982878683e+07 1.18 1.794262188e+06 8.898356137e+06 1.468199447e+07 1.20 1.303151571e+06 6.577144092e+06 1.089894911e+07 1.22 9.473338612e+05 4.872018422e+06 8.109855417e+06 1.24 6.889175231e+05 3.616062705e+06 6.047701825e+06 1.26 5.007995401e+05 2.688596410e+06 4.518928422e+06 1.28 3.635328295e+05 2.002061127e+06 3.382717948e+06 1.30 2.632463856e+05 1.492713241e+06 2.536259095e+06 1.32 1.904031653e+05 1.114003219e+06 1.904246032e+06 1.34 1.375520128e+05 8.318407773e+05 1.431349093e+06 1.36 9.921479558e+04 6.211892943e+05 1.076794323e+06 1.38 7.142147740e+04 4.636128030e+05 8.104523052e+05 1.40 5.129073970e+04 3.455021206e+05 6.100002748e+05 1.42 3.672900182e+04 2.569463257e+05 4.588569298e+05 1.44 2.621373274e+04 1.909173246e+05 3.446777688e+05 1.46 1.863690928e+04 1.417122058e+05 2.583826219e+05 1.48 1.319175244e+04 1.050517704e+05 1.935186571e+05 1.50 9.290733636e+03 7.775035574e+04 1.447974879e+05 1.52 6.506286722e+03 5.743359373e+04 1.082082080e+05 1.54 4.527373724e+03 4.232997390e+04 8.074153240e+04 1.56 3.127936459e+03 3.111657497e+04 6.013690156e+04 1.58 2.143925822e+03 2.280487182e+04 4.469451224e+04 1.60 1.456531643e+03 1.665605792e+04 3.313518171e+04 1.62 9.799046393e+02 1.211791554e+04 2.449571697e+04 1.64 6.521516242e+02 8.777697980e+03 1.805055205e+04 1.66 4.288999761e+02 6.327018820e+03 1.325295872e+04 1.68 2.784591908e+02 4.535597326e+03 9.690983497e+03 1.70 1.783012810e+02 3.231613517e+03 7.054299644e+03 1.72 1.125081725e+02 2.287005492e+03 5.109222942e+03 1.74 6.991401874e+01 1.606464428e+03 3.679929887e+03 1.76 4.275537188e+01 1.119198056e+03 2.634279701e+03 1.78 2.569340035e+01 7.727528824e+02 1.873088068e+03 1.80 1.510684098e+01 5.283714120e+02 1.322043606e+03 1.82 8.565375129e+00 3.574549231e+02 9.255203289e+02 1.84 4.481412699e+00 2.390307829e+02 6.420659074e+02 1.86 1.860380578e+00 1.578438351e+02 4.409612911e+02 1.88 1.014001189e-01 1.028277637e+02 2.994736291e+02 1.90 -1.148598916e+00 6.600947126e+01 2.008609959e+02 1.92 -2.095879193e+00 4.169132263e+01 1.328622077e+02 1.94 -2.857419786e+00 2.584276335e+01 8.653427074e+01 1.96 -3.495509677e+00 1.564720895e+01 5.538753522e+01 1.98 -4.039467179e+00 9.158867812e+00 3.474549785e+01 2.00 -4.503857482e+00 5.053045861e+00 2.126599474e+01 2.02 -4.897819928e+00 2.446622108e+00 1.258763219e+01 2.04 -5.228695401e+00 7.589759044e-01 7.065718418e+00 2.06 -5.503710956e+00 -3.855355354e-01 3.571419669e+00 2.08 -5.730552344e+00 -1.223697358e+00 1.344687189e+00 2.10 -5.918116559e+00 -1.899302081e+00 -1.139262509e-01 2.12 -6.076205628e+00 -2.494312472e+00 -1.122550771e+00 2.14 -6.213622040e+00 -3.049078546e+00 -1.875375756e+00 2.16 -6.336519085e+00 -3.577590868e+00 -2.484098060e+00 2.18 -6.447435275e+00 -4.080798355e+00 -3.008208151e+00 2.20 -6.542947540e+00 -4.554158491e+00 -3.476656016e+00 2.22 -6.616059069e+00 -4.991496612e+00 -3.902081390e+00 2.24 -6.662904962e+00 -5.386685076e+00 -4.288859828e+00 2.26 -6.683330017e+00 -5.734789998e+00 -4.636920403e+00 2.28 -6.680315106e+00 -6.032973565e+00 -4.946004187e+00 2.30 -6.659858298e+00 -6.280925379e+00 -5.216478839e+00 2.32 -6.629602515e+00 -6.480568680e+00 -5.450564205e+00 2.34 -6.595792063e+00 -6.634891735e+00 -5.652107815e+00 2.36 -6.562669269e+00 -6.747243363e+00 -5.825613737e+00 2.38 -6.532622323e+00 -6.821819653e+00 -5.975501266e+00 2.40 -6.506277169e+00 -6.862767522e+00 -6.105641887e+00 2.42 -6.482648220e+00 -6.873847175e+00 -6.219022373e+00 2.44 -6.459739437e+00 -6.859891329e+00 -6.317509741e+00 2.46 -6.435418145e+00 -6.826905088e+00 -6.401786150e+00 2.48 -6.407798396e+00 -6.780998786e+00 -6.471445027e+00 2.50 -6.375482731e+00 -6.727678533e+00 -6.525900953e+00 2.52 -6.337713578e+00 -6.671297520e+00 -6.564864548e+00 2.54 -6.294382803e+00 -6.615557589e+00 -6.588563761e+00 2.56 -6.245842492e+00 -6.563927733e+00 -6.597934247e+00 2.58 -6.192508404e+00 -6.519122715e+00 -6.594688598e+00 2.60 -6.134458909e+00 -6.482284498e+00 -6.581089468e+00 2.62 -6.071355239e+00 -6.451881590e+00 -6.559860038e+00 2.64 -6.002295415e+00 -6.424020894e+00 -6.534126697e+00 2.66 -5.925821488e+00 -6.395729313e+00 -6.507136056e+00 2.68 -5.840075785e+00 -6.365831098e+00 -6.481697982e+00 2.70 -5.743589313e+00 -6.334401191e+00 -6.459354988e+00 2.72 -5.636516695e+00 -6.302196859e+00 -6.440217086e+00 2.74 -5.520425485e+00 -6.270242387e+00 -6.423891368e+00 2.76 -5.397569966e+00 -6.239581019e+00 -6.409677843e+00 2.78 -5.270228230e+00 -6.211124962e+00 -6.396591903e+00 2.80 -5.140395082e+00 -6.185376512e+00 -6.383597961e+00 2.82 -5.010378352e+00 -6.162549039e+00 -6.370255828e+00 2.84 -4.882367644e+00 -6.142321647e+00 -6.356449410e+00 2.86 -4.758058945e+00 -6.123000234e+00 -6.341611674e+00 2.88 -4.638648802e+00 -6.101595774e+00 -6.324552709e+00 2.90 -4.524864210e+00 -6.074784106e+00 -6.302974505e+00 2.92 -4.417002609e+00 -6.039573613e+00 -6.273549029e+00 2.94 -4.314975187e+00 -5.993165796e+00 -6.233736879e+00 2.96 -4.218351132e+00 -5.932961587e+00 -6.181810055e+00 2.98 -4.126439614e+00 -5.857377343e+00 -6.116616128e+00 3.00 -4.038306543e+00 -5.766024359e+00 -6.037303075e+00 3.02 -3.952697250e+00 -5.659364680e+00 -5.943665079e+00 3.04 -3.868174973e+00 -5.538547371e+00 -5.836802204e+00 3.06 -3.783404172e+00 -5.405534531e+00 -5.718992533e+00 3.08 -3.697287408e+00 -5.263041051e+00 -5.593243986e+00 3.10 -3.609067763e+00 -5.114212516e+00 -5.462910956e+00 3.12 -3.518400525e+00 -4.962093896e+00 -5.331400360e+00 3.14 -3.425378414e+00 -4.809270928e+00 -5.201904544e+00 3.16 -3.330493310e+00 -4.657581787e+00 -5.076872631e+00 3.18 -3.234516017e+00 -4.508447133e+00 -4.957754973e+00 3.20 -3.138274315e+00 -4.363117911e+00 -4.845137172e+00 3.22 -3.042315944e+00 -4.222652488e+00 -4.738902114e+00 3.24 -2.946755025e+00 -4.087885037e+00 -4.638392762e+00 3.26 -2.851637785e+00 -3.959405931e+00 -4.542572463e+00 3.28 -2.757058009e+00 -3.837582511e+00 -4.450181772e+00 3.30 -2.663156748e+00 -3.722583466e+00 -4.359892718e+00 3.32 -2.570116886e+00 -3.614397479e+00 -4.270462341e+00 3.34 -2.478154072e+00 -3.512841357e+00 -4.180887310e+00 3.36 -2.387505755e+00 -3.417564164e+00 -4.090477968e+00 3.38 -2.298419056e+00 -3.328061464e+00 -3.998878836e+00 3.40 -2.211138318e+00 -3.243698416e+00 -3.906045851e+00 3.42 -2.125893358e+00 -3.163740735e+00 -3.812179425e+00 3.44 -2.042889588e+00 -3.087392198e+00 -3.717643739e+00 3.46 -1.962301326e+00 -3.013836970e+00 -3.622823886e+00 3.48 -1.884269791e+00 -2.942284677e+00 -3.527893202e+00 3.50 -1.808907330e+00 -2.872015696e+00 -3.432787928e+00 3.52 -1.736307940e+00 -2.802423827e+00 -3.337484485e+00 3.54 -1.666553377e+00 -2.733053047e+00 -3.242045342e+00 3.56 -1.599712372e+00 -2.663624712e+00 -3.146603879e+00 3.58 -1.535840069e+00 -2.594051161e+00 -3.051347448e+00 3.60 -1.474977613e+00 -2.524431286e+00 -2.956501582e+00 3.62 -1.417151732e+00 -2.455023259e+00 -2.862318445e+00 3.64 -1.362374286e+00 -2.386189206e+00 -2.769072687e+00 3.66 -1.310641685e+00 -2.318306224e+00 -2.677066321e+00 3.68 -1.261934115e+00 -2.251637914e+00 -2.586627729e+00 3.70 -1.216214463e+00 -2.186217215e+00 -2.498097134e+00 3.72 -1.173426891e+00 -2.121971083e+00 -2.411812247e+00 3.74 -1.133494893e+00 -2.058830456e+00 -2.328094985e+00 3.76 -1.096318793e+00 -1.996735856e+00 -2.247239442e+00 3.78 -1.061773365e+00 -1.935638633e+00 -2.169501462e+00 3.80 -1.029707805e+00 -1.875502125e+00 -2.095090037e+00 3.82 -9.999443011e-01 -1.816302713e+00 -2.024160765e+00 3.84 -9.722746654e-01 -1.758030708e+00 -1.956811493e+00 3.86 -9.464561035e-01 -1.700690994e+00 -1.893080205e+00 3.88 -9.222060324e-01 -1.644303376e+00 -1.832945195e+00 3.90 -8.991958257e-01 -1.588902557e+00 -1.776327450e+00 3.92 -8.770433519e-01 -1.534537645e+00 -1.723095136e+00 3.94 -8.553073104e-01 -1.481271135e+00 -1.673070024e+00 3.96 -8.335138093e-01 -1.429177248e+00 -1.626035589e+00 3.98 -8.112013238e-01 -1.378339547e+00 -1.581746516e+00 4.00 -7.879470451e-01 -1.328847982e+00 -1.539939212e+00 4.02 -7.633863339e-01 -1.280798096e+00 -1.500342925e+00 4.04 -7.372274292e-01 -1.234290737e+00 -1.462690964e+00 4.06 -7.092620719e-01 -1.189428765e+00 -1.426731481e+00 4.08 -6.793722761e-01 -1.146312626e+00 -1.392237178e+00 4.10 -6.475329805e-01 -1.105034963e+00 -1.359013295e+00 4.12 -6.138127123e-01 -1.065674129e+00 -1.326903089e+00 4.14 -5.783705796e-01 -1.028286548e+00 -1.295790064e+00 4.16 -5.414505363e-01 -9.928977720e-01 -1.265596033e+00 4.18 -5.033752013e-01 -9.594940181e-01 -1.236274092e+00 4.20 -4.645341800e-01 -9.280266172e-01 -1.207795552e+00 4.22 -4.253756701e-01 -8.984196106e-01 -1.180129733e+00 4.24 -3.863901371e-01 -8.705691682e-01 -1.153215516e+00 4.26 -3.480989778e-01 -8.443394446e-01 -1.126926659e+00 4.28 -3.110378916e-01 -8.195556075e-01 -1.101082110e+00 4.30 -2.757362480e-01 -7.959940293e-01 -1.075497507e+00 4.32 -2.427079268e-01 -7.733691839e-01 -1.049995431e+00 4.34 -2.124199728e-01 -7.513189906e-01 -1.024408044e+00 4.36 -1.852789958e-01 -7.294296403e-01 -9.985796939e-01 4.38 -1.616160395e-01 -7.073516143e-01 -9.723694403e-01 4.40 -1.416484873e-01 -6.848312681e-01 -9.456534760e-01 4.42 -1.254534062e-01 -6.616999065e-01 -9.183273952e-01 4.44 -1.129748237e-01 -6.378627591e-01 -8.903082911e-01 4.46 -1.039738411e-01 -6.132899289e-01 -8.615366271e-01 4.48 -9.792443463e-02 -5.880043292e-01 -8.319776655e-01 4.50 -9.407130093e-02 -5.620767895e-01 -8.016227412e-01 4.52 -9.195029754e-02 -5.356141321e-01 -7.704902945e-01 4.54 -9.115768161e-02 -5.087525531e-01 -7.386258628e-01 4.56 -9.133985514e-02 -4.816546226e-01 -7.061021993e-01 4.58 -9.219405617e-02 -4.544968037e-01 -6.730188603e-01 4.60 -9.356004007e-02 -4.274631710e-01 -6.395000542e-01 4.62 -9.489863779e-02 -4.007510878e-01 -6.056942637e-01 4.64 -9.568402955e-02 -3.745589186e-01 -5.717706854e-01 4.66 -9.552699443e-02 -3.490489816e-01 -5.379193656e-01 4.68 -9.431476978e-02 -3.243744242e-01 -5.043443465e-01 4.70 -9.202094883e-02 -3.007649259e-01 -4.712628836e-01 4.72 -8.868784401e-02 -2.784153923e-01 -4.388956063e-01 4.74 -8.443951382e-02 -2.574858010e-01 -4.074638176e-01 4.76 -7.916655948e-02 -2.381160841e-01 -3.771806922e-01 4.78 -7.290408813e-02 -2.204060941e-01 -3.482387020e-01 4.80 -6.588747173e-02 -2.042724778e-01 -3.208082470e-01 4.82 -5.837187662e-02 -1.896231732e-01 -2.950189806e-01 4.84 -5.061534910e-02 -1.763681714e-01 -2.709619897e-01 4.86 -4.285333577e-02 -1.644124329e-01 -2.487103299e-01 4.88 -3.533011188e-02 -1.536752396e-01 -2.283086779e-01 4.90 -2.829836368e-02 -1.440696345e-01 -2.097531661e-01 4.92 -2.189108539e-02 -1.354890883e-01 -1.930239553e-01 4.94 -1.615332250e-02 -1.276988211e-01 -1.780588071e-01 4.96 -1.108867375e-02 -1.206405049e-01 -1.647224534e-01 4.98 -6.673097968e-03 -1.142576849e-01 -1.526493807e-01 5.00 -2.863603646e-03 -1.084080321e-01 -1.416442954e-01 5.02 3.948742840e-04 -1.028622121e-01 -1.314597232e-01 5.04 3.164074186e-03 -9.741752607e-02 -1.218066378e-01 5.06 5.508209166e-03 -9.193819641e-02 -1.124561976e-01 5.08 7.490746864e-03 -8.609176918e-02 -1.033359877e-01 5.10 9.171986862e-03 -7.961177041e-02 -9.425438593e-02 5.12 1.060729010e-02 -7.244927500e-02 -8.478525396e-02 5.14 1.184584341e-02 -6.464186687e-02 -7.467595633e-02 5.16 1.292986553e-02 -5.627957458e-02 -6.382222416e-02 5.18 1.389417944e-02 -4.749176880e-02 -5.222299396e-02 5.20 1.476609082e-02 -3.845440122e-02 -3.989818630e-02 5.22 1.556552339e-02 -2.916635828e-02 -2.704144152e-02 5.24 1.630537090e-02 -1.966735703e-02 -1.388852920e-02 5.26 1.699203186e-02 -1.011877112e-02 -6.760184956e-04 5.28 1.762609721e-02 -6.852449957e-04 1.219107836e-02 5.30 1.820316471e-02 8.474853355e-03 2.435480325e-02 5.32 1.871475488e-02 1.721423588e-02 3.571064934e-02 5.34 1.914930455e-02 2.540214607e-02 4.617384360e-02 5.36 1.949321357e-02 3.293580229e-02 5.565566237e-02 5.38 1.973191990e-02 3.967213933e-02 6.407215914e-02 5.40 1.985097659e-02 4.549407805e-02 7.135093522e-02 5.42 1.983710313e-02 5.032662166e-02 7.743641209e-02 5.44 1.967918131e-02 5.413112652e-02 8.230829332e-02 5.46 1.936916394e-02 5.690021882e-02 8.590114773e-02 5.48 1.890286243e-02 5.865291632e-02 8.816668759e-02 5.50 1.828057694e-02 5.943051693e-02 8.910913736e-02 5.52 1.750753043e-02 5.929321819e-02 8.877584090e-02 5.54 1.659406545e-02 5.831688064e-02 8.724903501e-02 5.56 1.555556017e-02 5.658994724e-02 8.463855475e-02 5.58 1.441201747e-02 5.421048718e-02 8.107528414e-02 5.60 1.318728044e-02 5.128333792e-02 7.670520936e-02 5.62 1.190795573e-02 4.791733278e-02 7.168396798e-02 5.64 1.060213438e-02 4.422261282e-02 6.617182037e-02 5.66 9.297487846e-03 4.030803221e-02 6.032899726e-02 5.68 8.020115639e-03 3.627867529e-02 5.431140166e-02 5.70 6.794068300e-03 3.223351153e-02 4.826666436e-02 5.72 5.640750610e-03 2.826322167e-02 4.233057043e-02 5.74 4.578361262e-03 2.444823485e-02 3.662389002e-02 5.76 3.621401126e-03 2.085702192e-02 3.124966042e-02 5.78 2.780270577e-03 1.754469543e-02 2.629097827e-02 5.80 2.060977627e-03 1.455197130e-02 2.180937143e-02 5.82 1.464979883e-03 1.190455136e-02 1.784382903e-02 5.84 9.891845675e-04 9.612989752e-03 1.441057638e-02 5.86 6.261321400e-04 7.673109823e-03 1.150368864e-02 5.88 3.643903018e-04 6.067041270e-03 9.096643618e-03 5.90 1.891864138e-04 4.764950548e-03 7.144919728e-03 5.92 8.330763661e-05 3.727540341e-03 5.589750698e-03 5.94 2.829934997e-05 2.909396777e-03 4.363153263e-03 5.96 5.993671567e-06 2.263265673e-03 3.394348791e-03 5.98 4.011540568e-07 1.745341734e-03 2.617704007e-03 6.00 -4.738366660e-14 1.321657127e-03 1.982320062e-03