# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mendelev-M-I--Ni-Al # implementation = 2022--Mendelev-M-I--Ni-Al--LAMMPS--ipr1 # composition = AlNi3 # 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 2022-10-04 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 3.595604223e+05 nan nan 1.02 3.299692237e+05 nan nan 1.04 3.026210989e+05 nan nan 1.06 2.773083211e+05 nan nan 1.08 2.538459030e+05 nan nan 1.10 2.320687895e+05 3.471989117e+05 nan 1.12 2.118292327e+05 3.208534482e+05 3.628966402e+05 1.14 1.929948604e+05 2.963329908e+05 3.361865217e+05 1.16 1.754466743e+05 2.734828697e+05 3.112955073e+05 1.18 1.590775007e+05 2.521639848e+05 2.880720419e+05 1.20 1.437905586e+05 2.322509816e+05 2.663793092e+05 1.22 1.294984139e+05 2.136307423e+05 2.460938482e+05 1.24 1.161220647e+05 1.962008266e+05 2.271040878e+05 1.26 1.035901053e+05 1.798683603e+05 2.093089021e+05 1.28 9.183778090e+04 1.645489579e+05 1.926165155e+05 1.30 8.080607633e+04 1.501657694e+05 1.769433559e+05 1.32 7.044120389e+04 1.366487289e+05 1.622132495e+05 1.34 6.069406940e+04 1.239340251e+05 1.483567197e+05 1.36 5.151978212e+04 1.119634428e+05 1.353102788e+05 1.38 4.287725919e+04 1.006837633e+05 1.230159213e+05 1.40 3.485186928e+04 9.004626352e+04 1.114206432e+05 1.42 2.801565775e+04 8.000635160e+04 1.004758994e+05 1.44 2.220063752e+04 7.052312703e+04 9.013722326e+04 1.46 1.718143177e+04 6.155895426e+04 8.036378642e+04 1.48 1.281100001e+04 5.307920942e+04 7.111799512e+04 1.50 9.404323928e+03 4.505204116e+04 6.236514480e+04 1.52 6.887503022e+03 3.746157016e+04 5.407320604e+04 1.54 5.030689495e+03 3.076803810e+04 4.621263302e+04 1.56 3.663131177e+03 2.503112562e+04 3.875611462e+04 1.58 2.657956226e+03 2.005227627e+04 3.204648585e+04 1.60 1.920907551e+03 1.567911874e+04 2.628542810e+04 1.62 1.381973642e+03 1.188008802e+04 2.127971465e+04 1.64 9.891741929e+02 8.944693201e+03 1.688013616e+04 1.66 7.039656008e+02 6.721080601e+03 1.298603552e+04 1.68 4.977439695e+02 5.038614270e+03 9.860726059e+03 1.70 3.493335534e+02 3.767389691e+03 7.474053620e+03 1.72 2.430936237e+02 2.808497861e+03 5.653324402e+03 1.74 1.674943752e+02 2.086634538e+03 4.266103407e+03 1.76 1.140560012e+02 1.544479367e+03 3.210779336e+03 1.78 7.656000458e+01 1.138382430e+03 2.409359971e+03 1.80 5.046314726e+01 8.351260924e+02 1.801985395e+03 1.82 3.246170202e+01 6.094491320e+02 1.342731609e+03 1.84 2.016387662e+01 4.421557251e+02 9.963850697e+02 1.86 1.184751828e+01 3.186743317e+02 7.359574181e+02 1.88 6.281211570e+00 2.279600466e+02 5.407799874e+02 1.90 2.592119585e+00 1.616597482e+02 3.950404621e+02 1.92 1.689794824e-01 1.134737735e+02 2.866570838e+02 1.94 -1.411514870e+00 7.866587988e+01 2.064149627e+02 1.96 -2.437906465e+00 5.368645654e+01 1.473023627e+02 1.98 -3.103891881e+00 3.588610021e+01 1.039964239e+02 2.00 -3.538261190e+00 2.329761930e+01 7.246733329e+01 2.02 -3.820228833e+00 1.447848682e+01 4.968844787e+01 2.04 -4.002188885e+00 8.364780020e+00 3.337393308e+01 2.06 -4.121476672e+00 4.169568612e+00 2.179211815e+01 2.08 -4.201827176e+00 1.322459068e+00 1.364970296e+01 2.10 -4.258424622e+00 -5.873818128e-01 7.985034152e+00 2.12 -4.301009620e+00 -1.853989187e+00 4.086588072e+00 2.14 -4.335728451e+00 -2.686497034e+00 1.431080073e+00 2.16 -4.366017008e+00 -3.232201227e+00 -3.630847811e-01 2.18 -4.393549052e+00 -3.592641332e+00 -1.570510881e+00 2.20 -4.419078914e+00 -3.835695170e+00 -2.385465057e+00 2.22 -4.442445574e+00 -4.006368063e+00 -2.943958342e+00 2.24 -4.462151623e+00 -4.133382837e+00 -3.338555882e+00 2.26 -4.475099984e+00 -4.234121814e+00 -3.629943687e+00 2.28 -4.476969669e+00 -4.318597700e+00 -3.856311622e+00 2.30 -4.461789592e+00 -4.391898235e+00 -4.039830199e+00 2.32 -4.426579223e+00 -4.455973882e+00 -4.192053934e+00 2.34 -4.375389137e+00 -4.511056382e+00 -4.318505377e+00 2.36 -4.313945113e+00 -4.556687385e+00 -4.421616488e+00 2.38 -4.246726079e+00 -4.592264841e+00 -4.502716985e+00 2.40 -4.177106844e+00 -4.617355076e+00 -4.563299875e+00 2.42 -4.107321145e+00 -4.631804203e+00 -4.605659575e+00 2.44 -4.038793413e+00 -4.635640000e+00 -4.633000352e+00 2.46 -3.972864020e+00 -4.628842115e+00 -4.648749612e+00 2.48 -3.910996280e+00 -4.611185346e+00 -4.655302351e+00 2.50 -3.854500896e+00 -4.581472620e+00 -4.654205494e+00 2.52 -3.804244502e+00 -4.539032708e+00 -4.646683093e+00 2.54 -3.760423690e+00 -4.487105706e+00 -4.633211573e+00 2.56 -3.722520107e+00 -4.430918484e+00 -4.612955634e+00 2.58 -3.689342690e+00 -4.374011909e+00 -4.583652009e+00 2.60 -3.659200182e+00 -4.317909519e+00 -4.544903052e+00 2.62 -3.630177959e+00 -4.262731043e+00 -4.499918449e+00 2.64 -3.600305786e+00 -4.207970069e+00 -4.452065230e+00 2.66 -3.567784530e+00 -4.153023383e+00 -4.402840169e+00 2.68 -3.531325369e+00 -4.097167351e+00 -4.352340346e+00 2.70 -3.490566243e+00 -4.039687218e+00 -4.299856951e+00 2.72 -3.446014811e+00 -3.980341104e+00 -4.244643000e+00 2.74 -3.398512413e+00 -3.919373750e+00 -4.186541907e+00 2.76 -3.349132782e+00 -3.857369015e+00 -4.125972767e+00 2.78 -3.299112934e+00 -3.795115148e+00 -4.063765660e+00 2.80 -3.249693869e+00 -3.733421189e+00 -4.000972737e+00 2.82 -3.201847855e+00 -3.672883562e+00 -3.938670976e+00 2.84 -3.156007133e+00 -3.613909280e+00 -3.877941966e+00 2.86 -3.111893297e+00 -3.556871824e+00 -3.819994418e+00 2.88 -3.068911335e+00 -3.502081068e+00 -3.765965647e+00 2.90 -3.026503051e+00 -3.449738521e+00 -3.716622433e+00 2.92 -2.984193585e+00 -3.399912683e+00 -3.672008226e+00 2.94 -2.941610134e+00 -3.352535361e+00 -3.631272143e+00 2.96 -2.898492242e+00 -3.307431137e+00 -3.592934601e+00 2.98 -2.854696339e+00 -3.264426500e+00 -3.555242304e+00 3.00 -2.810197438e+00 -3.223468044e+00 -3.516741897e+00 3.02 -2.765088944e+00 -3.184704998e+00 -3.476605076e+00 3.04 -2.719558851e+00 -3.148332358e+00 -3.434481021e+00 3.06 -2.673849250e+00 -3.114355888e+00 -3.390178136e+00 3.08 -2.628227314e+00 -3.082579368e+00 -3.343644401e+00 3.10 -2.582958447e+00 -3.052635059e+00 -3.294972124e+00 3.12 -2.538282136e+00 -3.024034404e+00 -3.244393196e+00 3.14 -2.494392773e+00 -2.996238548e+00 -3.192266078e+00 3.16 -2.451427863e+00 -2.968732354e+00 -3.139056225e+00 3.18 -2.409466108e+00 -2.941040126e+00 -3.085311266e+00 3.20 -2.368538004e+00 -2.912738219e+00 -3.031632050e+00 3.22 -2.328650921e+00 -2.883478779e+00 -2.978640788e+00 3.24 -2.289801050e+00 -2.852998151e+00 -2.926947511e+00 3.26 -2.251938947e+00 -2.821103816e+00 -2.877116060e+00 3.28 -2.214961437e+00 -2.787671921e+00 -2.829633974e+00 3.30 -2.178720991e+00 -2.752723045e+00 -2.784893023e+00 3.32 -2.143036051e+00 -2.716447767e+00 -2.743170441e+00 3.34 -2.107702333e+00 -2.679182771e+00 -2.704612927e+00 3.36 -2.072505855e+00 -2.641359524e+00 -2.669227026e+00 3.38 -2.037237132e+00 -2.603420848e+00 -2.636877035e+00 3.40 -2.001705879e+00 -2.565700144e+00 -2.607291515e+00 3.42 -1.965755418e+00 -2.528309914e+00 -2.580083237e+00 3.44 -1.929275924e+00 -2.491259044e+00 -2.554791389e+00 3.46 -1.892215511e+00 -2.454557352e+00 -2.530918267e+00 3.48 -1.854588081e+00 -2.418216792e+00 -2.507965833e+00 3.50 -1.816476626e+00 -2.382247684e+00 -2.485456479e+00 3.52 -1.778030679e+00 -2.346654805e+00 -2.462927273e+00 3.54 -1.739456781e+00 -2.311433695e+00 -2.439946376e+00 3.56 -1.701000346e+00 -2.276567593e+00 -2.416135122e+00 3.58 -1.662917277e+00 -2.242025458e+00 -2.391189051e+00 3.60 -1.625433627e+00 -2.207761610e+00 -2.364896230e+00 3.62 -1.588693492e+00 -2.173717535e+00 -2.337151089e+00 3.64 -1.552751004e+00 -2.139826498e+00 -2.307961734e+00 3.66 -1.517636285e+00 -2.106021626e+00 -2.277448616e+00 3.68 -1.483370335e+00 -2.072248186e+00 -2.245832711e+00 3.70 -1.449963873e+00 -2.038475426e+00 -2.213410751e+00 3.72 -1.417416083e+00 -2.004685945e+00 -2.180514959e+00 3.74 -1.385713248e+00 -1.970865997e+00 -2.147454656e+00 3.76 -1.354827310e+00 -1.937005379e+00 -2.114437190e+00 3.78 -1.324715117e+00 -1.903097674e+00 -2.081509772e+00 3.80 -1.295320789e+00 -1.869140430e+00 -2.048657485e+00 3.82 -1.266577427e+00 -1.835135244e+00 -2.015867372e+00 3.84 -1.238407805e+00 -1.801087744e+00 -1.983130858e+00 3.86 -1.210725242e+00 -1.767007446e+00 -1.950444105e+00 3.88 -1.183434698e+00 -1.732907463e+00 -1.917808162e+00 3.90 -1.156434105e+00 -1.698804047e+00 -1.885228873e+00 3.92 -1.129615943e+00 -1.664715926e+00 -1.852716561e+00 3.94 -1.102870798e+00 -1.630663431e+00 -1.820285499e+00 3.96 -1.076105024e+00 -1.596667363e+00 -1.787953170e+00 3.98 -1.049252428e+00 -1.562747587e+00 -1.755739366e+00 4.00 -1.022270082e+00 -1.528921567e+00 -1.723665134e+00 4.02 -9.951337373e-01 -1.495205687e+00 -1.691751631e+00 4.04 -9.678341010e-01 -1.461617747e+00 -1.660018931e+00 4.06 -9.403738791e-01 -1.428177201e+00 -1.628484843e+00 4.08 -9.127654943e-01 -1.394905080e+00 -1.597163809e+00 4.10 -8.850293866e-01 -1.361823889e+00 -1.566065949e+00 4.12 -8.571928049e-01 -1.328957450e+00 -1.535196357e+00 4.14 -8.292890145e-01 -1.296330695e+00 -1.504554714e+00 4.16 -8.013568039e-01 -1.263969399e+00 -1.474135333e+00 4.18 -7.734402699e-01 -1.231900869e+00 -1.443927748e+00 4.20 -7.455887312e-01 -1.200160262e+00 -1.413917949e+00 4.22 -7.178567790e-01 -1.168792892e+00 -1.384090400e+00 4.24 -6.903042747e-01 -1.137850906e+00 -1.354430967e+00 4.26 -6.629963853e-01 -1.107389769e+00 -1.324930598e+00 4.28 -6.360034405e-01 -1.077464833e+00 -1.295584889e+00 4.30 -6.094006413e-01 -1.048127943e+00 -1.266389719e+00 4.32 -5.832674951e-01 -1.019424037e+00 -1.237340717e+00 4.34 -5.576870106e-01 -9.913876933e-01 -1.208433455e+00 4.36 -5.327444904e-01 -9.640395825e-01 -1.179663643e+00 4.38 -5.085259408e-01 -9.373827716e-01 -1.151027332e+00 4.40 -4.851160225e-01 -9.113988489e-01 -1.122521099e+00 4.42 -4.625954899e-01 -8.860438171e-01 -1.094142241e+00 4.44 -4.410381840e-01 -8.612464859e-01 -1.065888939e+00 4.46 -4.205074995e-01 -8.369244100e-01 -1.037760406e+00 4.48 -4.010515630e-01 -8.129979009e-01 -1.009757009e+00 4.50 -3.826988315e-01 -7.893926273e-01 -9.818803560e-01 4.52 -3.654528175e-01 -7.660411978e-01 -9.541333359e-01 4.54 -3.492840740e-01 -7.428844264e-01 -9.265201162e-01 4.56 -3.341263452e-01 -7.198723022e-01 -8.990460768e-01 4.58 -3.198655212e-01 -6.969646651e-01 -8.717176854e-01 4.60 -3.063664582e-01 -6.741316486e-01 -8.445422883e-01 4.62 -2.934924843e-01 -6.513538539e-01 -8.175279738e-01 4.64 -2.811234055e-01 -6.286223181e-01 -7.906843561e-01 4.66 -2.691456573e-01 -6.059382723e-01 -7.640232045e-01 4.68 -2.574575275e-01 -5.833127309e-01 -7.375585906e-01 4.70 -2.459815890e-01 -5.607658972e-01 -7.113069182e-01 4.72 -2.346344188e-01 -5.383264011e-01 -6.852869004e-01 4.74 -2.233498274e-01 -5.160304085e-01 -6.595195362e-01 4.76 -2.121085520e-01 -4.939206377e-01 -6.340280105e-01 4.78 -2.008035345e-01 -4.720453882e-01 -6.088375145e-01 4.80 -1.892124162e-01 -4.504570316e-01 -5.839750299e-01 4.82 -1.776576363e-01 -4.292112515e-01 -5.594696903e-01 4.84 -1.664119891e-01 -4.083710701e-01 -5.353592227e-01 4.86 -1.557129798e-01 -3.880070193e-01 -5.116945579e-01 4.88 -1.455207718e-01 -3.681966206e-01 -4.885369221e-01 4.90 -1.355676920e-01 -3.490184096e-01 -4.659543952e-01 4.92 -1.252598400e-01 -3.305516450e-01 -4.440185769e-01 4.94 -1.142721716e-01 -3.128694286e-01 -4.228008047e-01 4.96 -1.024931723e-01 -2.960398464e-01 -4.023690322e-01 4.98 -8.996446322e-02 -2.801223690e-01 -3.827852747e-01 5.00 -7.695440319e-02 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