# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Nb # implementation = 2024--Mendelev-M-I--Ni-Al-Nb--LAMMPS--ipr1 # composition = AlNb3 # 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 nan nan nan 1.02 nan nan nan 1.04 3.221496425e+05 nan nan 1.06 3.004925370e+05 nan nan 1.08 2.804147529e+05 nan nan 1.10 2.617744571e+05 nan nan 1.12 2.444450488e+05 nan nan 1.14 2.283134812e+05 nan nan 1.16 2.132784147e+05 2.972284612e+05 3.295574630e+05 1.18 1.992487437e+05 2.789827490e+05 3.096859410e+05 1.20 1.861422594e+05 2.619358966e+05 2.911202345e+05 1.22 1.738847027e+05 2.459917576e+05 2.737548749e+05 1.24 1.624090205e+05 2.310631014e+05 2.574950378e+05 1.26 1.516547472e+05 2.170708341e+05 2.422549590e+05 1.28 1.415671135e+05 2.039432402e+05 2.279568834e+05 1.30 1.320958156e+05 1.916149481e+05 2.145297250e+05 1.32 1.231946698e+05 1.800263193e+05 2.019084450e+05 1.34 1.148213770e+05 1.691231025e+05 1.900335259e+05 1.36 1.069371514e+05 1.588555995e+05 1.788503954e+05 1.38 9.950649972e+04 1.491780559e+05 1.683092028e+05 1.40 9.249690210e+04 1.400484886e+05 1.583643957e+05 1.42 8.587859268e+04 1.314286033e+05 1.489741917e+05 1.44 7.962448657e+04 1.232835035e+05 1.401004256e+05 1.46 7.370991010e+04 1.155810529e+05 1.317082728e+05 1.48 6.811219586e+04 1.082916040e+05 1.237656807e+05 1.50 6.281052202e+04 1.013878764e+05 1.162429926e+05 1.52 5.778582398e+04 9.484495476e+04 1.091128585e+05 1.54 5.302056151e+04 8.864000143e+04 1.023501330e+05 1.56 4.849842524e+04 8.275177890e+04 9.593155442e+04 1.58 4.420426581e+04 7.716043261e+04 8.983551409e+04 1.60 4.012406326e+04 7.184745229e+04 8.404197931e+04 1.62 3.624488566e+04 6.679564655e+04 7.853245506e+04 1.64 3.255473970e+04 6.198910958e+04 7.328989905e+04 1.66 2.904241419e+04 5.741315531e+04 6.829848867e+04 1.68 2.569743830e+04 5.305415391e+04 6.354347854e+04 1.70 2.251007035e+04 4.889936904e+04 5.901116168e+04 1.72 1.947128422e+04 4.493689407e+04 5.468882296e+04 1.74 1.657273897e+04 4.115563313e+04 5.056474761e+04 1.76 1.380666016e+04 3.754528544e+04 4.662815105e+04 1.78 1.116574818e+04 3.409632119e+04 4.286892122e+04 1.80 8.714880706e+03 3.079995832e+04 3.927749499e+04 1.82 6.759194308e+03 2.764812508e+04 3.584484161e+04 1.84 5.234317167e+03 2.463338391e+04 3.256244866e+04 1.86 4.046391651e+03 2.174880854e+04 2.942231079e+04 1.88 3.121949163e+03 1.898783670e+04 2.641691650e+04 1.90 2.403440964e+03 1.634422121e+04 2.353923082e+04 1.92 1.845769943e+03 1.381202275e+04 2.078263646e+04 1.94 1.413606086e+03 1.138560127e+04 1.814086020e+04 1.96 1.079281966e+03 9.094355887e+03 1.560795378e+04 1.98 8.211289281e+02 7.206605080e+03 1.317829524e+04 2.00 6.222009296e+02 5.703795141e+03 1.084658473e+04 2.02 4.692619726e+02 4.508148421e+03 8.683252247e+03 2.04 3.519735963e+02 3.557578416e+03 6.925125824e+03 2.06 2.622694669e+02 2.802509139e+03 5.516012637e+03 2.08 1.938650591e+02 2.203347078e+03 4.387359689e+03 2.10 1.419714757e+02 1.728460022e+03 3.484067412e+03 2.12 1.028174774e+02 1.352575160e+03 2.761813684e+03 2.14 7.341775220e+01 1.055498901e+03 2.184926234e+03 2.16 5.146040481e+01 8.210988281e+02 1.724697449e+03 2.18 3.515857135e+01 6.364922524e+02 1.358027879e+03 2.20 2.313403448e+01 4.913968174e+02 1.066335478e+03 2.22 1.432764938e+01 3.776099550e+02 8.346765473e+02 2.24 7.929136066e+00 2.885922860e+02 6.510368561e+02 2.26 3.321531970e+00 2.191350961e+02 5.057609284e+02 2.28 3.694020380e-02 1.651276166e+02 3.910922223e+02 2.30 -2.278575190e+00 1.233659313e+02 3.008025611e+02 2.32 -3.890912244e+00 9.121290864e+01 2.298957561e+02 2.34 -4.997778534e+00 6.657090113e+01 1.743831432e+02 2.36 -5.745174125e+00 4.777939854e+01 1.311568786e+02 2.38 -6.240096840e+00 3.352659466e+01 9.765114391e+01 2.40 -6.560305269e+00 2.277871002e+01 7.179778552e+01 2.42 -6.763877134e+00 1.471798139e+01 5.193997476e+01 2.44 -6.891710145e+00 8.705939996e+00 3.676295640e+01 2.46 -6.970362283e+00 4.250976330e+00 2.523299607e+01 2.48 -7.017974298e+00 9.722421947e-01 1.653292492e+01 2.50 -7.046780266e+00 -1.423775739e+00 1.001855220e+01 2.52 -7.064756117e+00 -3.161849175e+00 5.183403053e+00 2.54 -7.076745087e+00 -4.412939443e+00 1.630171518e+00 2.56 -7.085588001e+00 -5.306231144e+00 -9.523682554e-01 2.58 -7.092986658e+00 -5.938651216e+00 -2.807449732e+00 2.60 -7.099376153e+00 -6.381962785e+00 -4.123385616e+00 2.62 -7.104058965e+00 -6.688746319e+00 -5.044414822e+00 2.64 -7.105495051e+00 -6.897396798e+00 -5.679850725e+00 2.66 -7.101508651e+00 -7.036157998e+00 -6.112002110e+00 2.68 -7.089569686e+00 -7.126320399e+00 -6.402282374e+00 2.70 -7.067229094e+00 -7.183712980e+00 -6.595927069e+00 2.72 -7.032738228e+00 -7.219187694e+00 -6.725706073e+00 2.74 -6.986045310e+00 -7.239824003e+00 -6.814830509e+00 2.76 -6.928924246e+00 -7.249855511e+00 -6.879227890e+00 2.78 -6.863576380e+00 -7.251508952e+00 -6.929311354e+00 2.80 -6.792273931e+00 -7.245817082e+00 -6.971346650e+00 2.82 -6.717289176e+00 -7.233135632e+00 -7.008500604e+00 2.84 -6.640513171e+00 -7.213504515e+00 -7.041657457e+00 2.86 -6.563182807e+00 -7.186897288e+00 -7.070191439e+00 2.88 -6.486043999e+00 -7.153377397e+00 -7.092656100e+00 2.90 -6.409510385e+00 -7.113174164e+00 -7.107352918e+00 2.92 -6.333769415e+00 -7.066681018e+00 -7.112859073e+00 2.94 -6.258863887e+00 -7.014402218e+00 -7.108506904e+00 2.96 -6.184812069e+00 -6.956894555e+00 -7.094790995e+00 2.98 -6.111683549e+00 -6.894798051e+00 -7.073055594e+00 3.00 -6.039671857e+00 -6.828983252e+00 -7.044562861e+00 3.02 -5.969090789e+00 -6.760529188e+00 -7.010384351e+00 3.04 -5.900336863e+00 -6.690685028e+00 -6.971442550e+00 3.06 -5.833839100e+00 -6.620834276e+00 -6.928539184e+00 3.08 -5.770005331e+00 -6.552381590e+00 -6.882538428e+00 3.10 -5.709162046e+00 -6.486534831e+00 -6.834419744e+00 3.12 -5.651517139e+00 -6.424338110e+00 -6.785179829e+00 3.14 -5.597199585e+00 -6.366891112e+00 -6.735883452e+00 3.16 -5.546258172e+00 -6.315168422e+00 -6.687630221e+00 3.18 -5.498650110e+00 -6.269547553e+00 -6.641340692e+00 3.20 -5.454238357e+00 -6.229858719e+00 -6.597451479e+00 3.22 -5.412790891e+00 -6.195543923e+00 -6.555945563e+00 3.24 -5.373978071e+00 -6.165764143e+00 -6.516449412e+00 3.26 -5.337365965e+00 -6.139481796e+00 -6.478320105e+00 3.28 -5.302427006e+00 -6.115532063e+00 -6.440729822e+00 3.30 -5.268566702e+00 -6.092689470e+00 -6.402779524e+00 3.32 -5.235154674e+00 -6.069741023e+00 -6.363666421e+00 3.34 -5.201565029e+00 -6.045589292e+00 -6.322811784e+00 3.36 -5.167203893e+00 -6.019321951e+00 -6.279899826e+00 3.38 -5.131518365e+00 -5.990211689e+00 -6.234835883e+00 3.40 -5.094001934e+00 -5.957718093e+00 -6.187691360e+00 3.42 -5.054196523e+00 -5.921480959e+00 -6.138642795e+00 3.44 -5.011689717e+00 -5.881303802e+00 -6.087898952e+00 3.46 -4.966105886e+00 -5.837129442e+00 -6.035632267e+00 3.48 -4.917107168e+00 -5.789024037e+00 -5.981946106e+00 3.50 -4.864435723e+00 -5.737192724e+00 -5.926919721e+00 3.52 -4.807937947e+00 -5.681969669e+00 -5.870627604e+00 3.54 -4.747573190e+00 -5.623788690e+00 -5.813144617e+00 3.56 -4.683418446e+00 -5.563151077e+00 -5.754561990e+00 3.58 -4.615668026e+00 -5.500582952e+00 -5.695016282e+00 3.60 -4.544627094e+00 -5.436581219e+00 -5.634726917e+00 3.62 -4.470697868e+00 -5.371551146e+00 -5.574040336e+00 3.64 -4.394357189e+00 -5.305803784e+00 -5.513379397e+00 3.66 -4.316124136e+00 -5.239619411e+00 -5.453072999e+00 3.68 -4.236516266e+00 -5.173255255e+00 -5.393333688e+00 3.70 -4.155993825e+00 -5.106941709e+00 -5.334277341e+00 3.72 -4.074933708e+00 -5.040877874e+00 -5.275942640e+00 3.74 -3.993684798e+00 -4.975228787e+00 -5.218310264e+00 3.76 -3.912581652e+00 -4.910124551e+00 -5.161321336e+00 3.78 -3.831937252e+00 -4.845660421e+00 -5.104894620e+00 3.80 -3.752038650e+00 -4.781897767e+00 -5.048942007e+00 3.82 -3.673142037e+00 -4.718865846e+00 -4.993381825e+00 3.84 -3.595467042e+00 -4.656564296e+00 -4.938149428e+00 3.86 -3.519191616e+00 -4.594966253e+00 -4.883204487e+00 3.88 -3.444447712e+00 -4.534021984e+00 -4.828534370e+00 3.90 -3.371317948e+00 -4.473662886e+00 -4.774153204e+00 3.92 -3.299833456e+00 -4.413805715e+00 -4.720096432e+00 3.94 -3.229973130e+00 -4.354356874e+00 -4.666409557e+00 3.96 -3.161664486e+00 -4.295216572e+00 -4.613130111e+00 3.98 -3.094786383e+00 -4.236282667e+00 -4.560262112e+00 4.00 -3.029173854e+00 -4.177454218e+00 -4.507744387e+00 4.02 -2.964625286e+00 -4.118637432e+00 -4.455457638e+00 4.04 -2.900912256e+00 -4.059752134e+00 -4.403274430e+00 4.06 -2.837792273e+00 -4.000735084e+00 -4.351069804e+00 4.08 -2.775024745e+00 -3.941541865e+00 -4.298723033e+00 4.10 -2.712390476e+00 -3.882147358e+00 -4.246119177e+00 4.12 -2.649715006e+00 -3.822544511e+00 -4.193150440e+00 4.14 -2.586896131e+00 -3.762741117e+00 -4.139717354e+00 4.16 -2.523935959e+00 -3.702754280e+00 -4.085729805e+00 4.18 -2.460973457e+00 -3.642602247e+00 -4.031107914e+00 4.20 -2.398230950e+00 -3.582293253e+00 -3.975782787e+00 4.22 -2.335893542e+00 -3.521811030e+00 -3.919697149e+00 4.24 -2.274096816e+00 -3.461097480e+00 -3.862805862e+00 4.26 -2.212935640e+00 -3.400055925e+00 -3.805076324e+00 4.28 -2.152472060e+00 -3.338584340e+00 -3.746488206e+00 4.30 -2.092742302e+00 -3.276586640e+00 -3.687032818e+00 4.32 -2.033762944e+00 -3.213978284e+00 -3.626712985e+00 4.34 -1.975536300e+00 -3.150692913e+00 -3.565542933e+00 4.36 -1.918055067e+00 -3.086690132e+00 -3.503548087e+00 4.38 -1.861306279e+00 -3.021964571e+00 -3.440764780e+00 4.40 -1.805274622e+00 -2.956556321e+00 -3.377239886e+00 4.42 -1.749945144e+00 -2.890562885e+00 -3.313030359e+00 4.44 -1.695305421e+00 -2.824144713e+00 -3.248202690e+00 4.46 -1.641347212e+00 -2.757481791e+00 -3.182832273e+00 4.48 -1.588067647e+00 -2.690740075e+00 -3.117002680e+00 4.50 -1.535470005e+00 -2.624071634e+00 -3.050804826e+00 4.52 -1.483564101e+00 -2.557616419e+00 -2.984336043e+00 4.54 -1.432366348e+00 -2.491503636e+00 -2.917699031e+00 4.56 -1.381899520e+00 -2.425852758e+00 -2.851000683e+00 4.58 -1.332192262e+00 -2.360774211e+00 -2.784350790e+00 4.60 -1.283278384e+00 -2.296369771e+00 -2.717860593e+00 4.62 -1.235195986e+00 -2.232732711e+00 -2.651641340e+00 4.64 -1.187986436e+00 -2.169947727e+00 -2.585803683e+00 4.66 -1.141693259e+00 -2.108090699e+00 -2.520456890e+00 4.68 -1.096360969e+00 -2.047228310e+00 -2.455707404e+00 4.70 -1.052033861e+00 -1.987417577e+00 -2.391657254e+00 4.72 -1.008754823e+00 -1.928705332e+00 -2.328402304e+00 4.74 -9.665642023e-01 -1.871127696e+00 -2.266030372e+00 4.76 -9.254987836e-01 -1.814709593e+00 -2.204619162e+00 4.78 -8.855907969e-01 -1.759464349e+00 -2.144234024e+00 4.80 -8.468671879e-01 -1.705393426e+00 -2.084925512e+00 4.82 -8.093490376e-01 -1.652486335e+00 -2.026726726e+00 4.84 -7.730512157e-01 -1.600720780e+00 -1.969650424e+00 4.86 -7.379822636e-01 -1.550063084e+00 -1.913685872e+00 4.88 -7.041448511e-01 -1.500468950e+00 -1.858795437e+00 4.90 -6.715363286e-01 -1.451884604e+00 -1.804911926e+00 4.92 -6.401487743e-01 -1.404248386e+00 -1.751945831e+00 4.94 -6.099681024e-01 -1.357492830e+00 -1.699795835e+00 4.96 -5.809753040e-01 -1.311547303e+00 -1.648353725e+00 4.98 -5.531350293e-01 -1.266341249e+00 -1.597509647e+00 5.00 -5.264280531e-01 -1.221808114e+00 -1.547158368e+00 5.02 -5.007008032e-01 -1.177889991e+00 -1.497206654e+00 5.04 -4.760762226e-01 -1.134543069e+00 -1.447581822e+00 5.06 -4.527724913e-01 -1.091743926e+00 -1.398241564e+00 5.08 -4.308530309e-01 -1.049496770e+00 -1.349185111e+00 5.10 -4.096505891e-01 -1.007841638e+00 -1.300465844e+00 5.12 -3.887403367e-01 -9.668604183e-01 -1.252200513e+00 5.14 -3.680215147e-01 -9.266499712e-01 -1.204529092e+00 5.16 -3.475557428e-01 -8.872911683e-01 -1.157568356e+00 5.18 -3.277399817e-01 -8.488481517e-01 -1.111410662e+00 5.20 -3.089119124e-01 -8.113705667e-01 -1.066127147e+00 5.22 -2.912094758e-01 -7.748956401e-01 -1.021770666e+00 5.24 -2.746646857e-01 -7.394488360e-01 -9.783785161e-01 5.26 -2.592147161e-01 -7.050447369e-01 -9.359748422e-01 5.28 -2.447828735e-01 -6.716884120e-01 -8.945729076e-01 5.30 -2.312342339e-01 -6.393766521e-01 -8.541771176e-01 5.32 -2.182120203e-01 -6.080993108e-01 -8.147847579e-01 5.34 -2.061050707e-01 -5.778405489e-01 -7.763877830e-01 5.36 -1.952039493e-01 -5.485799755e-01 -7.389739731e-01 5.38 -1.857972554e-01 -5.202930617e-01 -7.025286173e-01 5.40 -1.768773515e-01 -4.929533278e-01 -6.670353379e-01 5.42 -1.673563050e-01 -4.665307478e-01 -6.324770301e-01 5.44 -1.567356615e-01 -4.409988686e-01 -5.988367134e-01 5.46 -1.449053395e-01 -4.163227865e-01 -5.660979691e-01 5.48 -1.319443710e-01 -3.924736296e-01 -5.342473032e-01 5.50 -1.184786089e-01 -3.694217073e-01 -5.032725923e-01 5.52 -1.052544834e-01 -3.469645315e-01 -4.731600791e-01 5.54 -9.272437037e-02 -3.251200929e-01 -4.438991401e-01 5.56 -8.113873797e-02 -3.048365409e-01 -4.155043490e-01 5.58 -7.061411288e-02 -2.863887883e-01 -3.876140346e-01 5.60 -6.118074075e-02 -2.685331400e-01 -3.608206068e-01 5.62 -5.281361800e-02 -2.497562569e-01 -3.361371734e-01 5.64 -4.544938655e-02 -2.292642568e-01 -3.133037438e-01 5.66 -3.899936102e-02 -2.074093939e-01 -2.899402388e-01 5.68 -3.336602017e-02 -1.849171455e-01 -2.651267474e-01 5.70 -2.845344611e-02 -1.628279218e-01 -2.384875481e-01 5.72 -2.417126578e-02 -1.418408310e-01 -2.109929472e-01 5.74 -2.043656332e-02 -1.224613797e-01 -1.841743321e-01 5.76 -1.717458016e-02 -1.049076018e-01 -1.588339179e-01 5.78 -1.431869226e-02 -8.919850176e-02 -1.354433928e-01 5.80 -1.181000282e-02 -7.524309276e-02 -1.143088408e-01 5.82 -9.596774305e-03 -6.289641777e-02 -9.546129685e-02 5.84 -7.633838596e-03 -5.199355066e-02 -7.877943282e-02 5.86 -5.882063398e-03 -4.236929835e-02 -6.407081371e-02 5.88 -4.307911196e-03 -3.386886154e-02 -5.111933994e-02 5.90 -2.883099795e-03 -2.635297779e-02 -3.971169113e-02 5.92 -1.584357139e-03 -1.969981350e-02 -2.965120332e-02 5.94 -3.932546682e-04 -1.380500679e-02 -2.076454538e-02 5.96 7.038996683e-04 -8.580688960e-03 -1.290447979e-02 5.98 1.716127136e-03 -3.953945569e-03 -5.950633049e-03 6.00 2.647818424e-03 1.344753781e-04 1.906525863e-04