# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Hf # implementation = 2022--Fereidonnejad-R--Al-Hf--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-10-04 r Al Hf Al Al Hf Hf 0.02 3.079727687e+02 4.975659951e+02 -3.434766204e+02 0.04 2.950074120e+02 4.734661677e+02 -3.247679735e+02 0.06 2.825389955e+02 4.504710482e+02 -3.069824626e+02 0.08 2.705499538e+02 4.285317592e+02 -2.900785142e+02 0.10 2.590232784e+02 4.076015248e+02 -2.740162971e+02 0.12 2.479425034e+02 3.876355823e+02 -2.587576539e+02 0.14 2.372916913e+02 3.685910980e+02 -2.442660340e+02 0.16 2.270554190e+02 3.504270862e+02 -2.305064301e+02 0.18 2.172187636e+02 3.331043316e+02 -2.174453169e+02 0.20 2.077672891e+02 3.165853147e+02 -2.050505914e+02 0.22 1.986870330e+02 3.008341406e+02 -1.932915166e+02 0.24 1.899644929e+02 2.858164704e+02 -1.821386667e+02 0.26 1.815866138e+02 2.714994556e+02 -1.715638743e+02 0.28 1.735407754e+02 2.578516748e+02 -1.615401797e+02 0.30 1.658147795e+02 2.448430740e+02 -1.520417825e+02 0.32 1.583968380e+02 2.324449081e+02 -1.430439949e+02 0.34 1.512755606e+02 2.206296856e+02 -1.345231961e+02 0.36 1.444399438e+02 2.093711156e+02 -1.264567897e+02 0.38 1.378793587e+02 1.986440565e+02 -1.188231617e+02 0.40 1.315835401e+02 1.884244672e+02 -1.116016406e+02 0.42 1.255425758e+02 1.786893602e+02 -1.047724587e+02 0.44 1.197468955e+02 1.694167570e+02 -9.831671569e+01 0.46 1.141872607e+02 1.605856445e+02 -9.221634251e+01 0.48 1.088547542e+02 1.521759341e+02 -8.645406757e+01 0.50 1.037407705e+02 1.441684221e+02 -8.101338375e+01 0.52 9.883700568e+01 1.365447517e+02 -7.587851690e+01 0.54 9.413544829e+01 1.292873767e+02 -7.103439556e+01 0.56 8.962836997e+01 1.223795268e+02 -6.646662174e+01 0.58 8.530831645e+01 1.158051742e+02 -6.216144301e+01 0.60 8.116809888e+01 1.095490017e+02 -5.810572560e+01 0.62 7.720078520e+01 1.035963717e+02 -5.428692850e+01 0.64 7.339969193e+01 9.793329764e+01 -5.069307874e+01 0.66 6.975837605e+01 9.254641511e+01 -4.731274751e+01 0.68 6.627062716e+01 8.742295541e+01 -4.413502725e+01 0.70 6.293045985e+01 8.255071965e+01 -4.114950972e+01 0.72 5.973210626e+01 7.791805401e+01 -3.834626484e+01 0.74 5.667000885e+01 7.351382612e+01 -3.571582044e+01 0.76 5.373881345e+01 6.932740242e+01 -3.324914281e+01 0.78 5.093336237e+01 6.534862644e+01 -3.093761799e+01 0.80 4.824868785e+01 6.156779801e+01 -2.877303386e+01 0.82 4.568000560e+01 5.797565340e+01 -2.674756293e+01 0.84 4.322270860e+01 5.456334624e+01 -2.485374575e+01 0.86 4.087236102e+01 5.132242927e+01 -2.308447515e+01 0.88 3.862469238e+01 4.824483692e+01 -2.143298094e+01 0.90 3.647559185e+01 4.532286851e+01 -1.989281534e+01 0.92 3.442110273e+01 4.254917229e+01 -1.845783899e+01 0.94 3.245741712e+01 3.991673010e+01 -1.712220747e+01 0.96 3.058087071e+01 3.741884268e+01 -1.588035842e+01 0.98 2.878793778e+01 3.504911564e+01 -1.472699918e+01 1.00 2.707522633e+01 3.280144599e+01 -1.365709491e+01 1.02 2.543947334e+01 3.067000929e+01 -1.266585725e+01 1.04 2.387754027e+01 2.864924733e+01 -1.174873337e+01 1.06 2.238640857e+01 2.673385628e+01 -1.090139553e+01 1.08 2.096317544e+01 2.491877551e+01 -1.011973104e+01 1.10 1.960504969e+01 2.319917670e+01 -9.399832685e+00 1.12 1.830934771e+01 2.157045353e+01 -8.737989445e+00 1.14 1.707348964e+01 2.002821184e+01 -8.130677734e+00 1.16 1.589499558e+01 1.856826013e+01 -7.574552886e+00 1.18 1.477148198e+01 1.718660052e+01 -7.066441063e+00 1.20 1.370065813e+01 1.587942013e+01 -6.603331496e+00 1.22 1.268032277e+01 1.464308278e+01 -6.182369017e+00 1.24 1.170836083e+01 1.347412112e+01 -5.800846946e+00 1.26 1.078274026e+01 1.236922907e+01 -5.456200259e+00 1.28 9.901508932e+00 1.132525456e+01 -5.145999033e+00 1.30 9.062791754e+00 1.033919268e+01 -4.867942202e+00 1.32 8.264787756e+00 9.408179063e+00 -4.619851546e+00 1.34 7.505767356e+00 8.529483548e+00 -4.399665947e+00 1.36 6.784069703e+00 7.700504203e+00 -4.205435909e+00 1.38 6.098100092e+00 6.918761522e+00 -4.035318278e+00 1.40 5.446327491e+00 6.181892917e+00 -3.887571212e+00 1.42 4.827282150e+00 5.487647452e+00 -3.760549374e+00 1.44 4.239553276e+00 4.833880779e+00 -3.652699305e+00 1.46 3.681786809e+00 4.218550315e+00 -3.562555025e+00 1.48 3.152683270e+00 3.639710615e+00 -3.488733813e+00 1.50 2.650995680e+00 3.095508934e+00 -3.429932161e+00 1.52 2.175527558e+00 2.584181000e+00 -3.384921933e+00 1.54 1.725130990e+00 2.104046941e+00 -3.352546659e+00 1.56 1.298704763e+00 1.653507402e+00 -3.331718013e+00 1.58 8.951925680e-01 1.231039825e+00 -3.321412443e+00 1.60 5.135812620e-01 8.351948862e-01 -3.320667944e+00 1.62 1.528991974e-01 4.645930838e-01 -3.328580980e+00 1.64 -1.877853904e-01 1.179214904e-01 -3.344303541e+00 1.66 -5.093659444e-01 -2.060693729e-01 -3.367040324e+00 1.68 -8.126990836e-01 -5.085685047e-01 -3.396046046e+00 1.70 -1.098606050e+00 -7.907072657e-01 -3.430622886e+00 1.72 -1.367874104e+00 -1.053562096e+00 -3.470118018e+00 1.74 -1.621257864e+00 -1.298157095e+00 -3.513921286e+00 1.76 -1.859480595e+00 -1.525466492e+00 -3.561462964e+00 1.78 -2.083235447e+00 -1.736416999e+00 -3.612211617e+00 1.80 -2.293186633e+00 -1.931890048e+00 -3.665672077e+00 1.82 -2.489970562e+00 -2.112723926e+00 -3.721383492e+00 1.84 -2.674196915e+00 -2.279715808e+00 -3.778917475e+00 1.86 -2.846449659e+00 -2.433623687e+00 -3.837876339e+00 1.88 -3.007288018e+00 -2.575168225e+00 -3.897891406e+00 1.90 -3.157247373e+00 -2.705034498e+00 -3.958621405e+00 1.92 -3.296840122e+00 -2.823873672e+00 -4.019750936e+00 1.94 -3.426556485e+00 -2.932304590e+00 -4.080989011e+00 1.96 -3.546865267e+00 -3.030915288e+00 -4.142067665e+00 1.98 -3.658214632e+00 -3.120264441e+00 -4.202740625e+00 2.00 -3.761032699e+00 -3.200882735e+00 -4.262782051e+00 2.02 -3.855728161e+00 -3.273274180e+00 -4.321985336e+00 2.04 -3.942690892e+00 -3.337917361e+00 -4.380161959e+00 2.06 -4.022292550e+00 -3.395266632e+00 -4.437140398e+00 2.08 -4.094887164e+00 -3.445753256e+00 -4.492765096e+00 2.10 -4.160811718e+00 -3.489786487e+00 -4.546895474e+00 2.12 -4.220386748e+00 -3.527754616e+00 -4.599404998e+00 2.14 -4.273916948e+00 -3.560025955e+00 -4.650180291e+00 2.16 -4.321691794e+00 -3.586949789e+00 -4.699120286e+00 2.18 -4.363986193e+00 -3.608857281e+00 -4.746135429e+00 2.20 -4.401061159e+00 -3.626062332e+00 -4.791146916e+00 2.22 -4.433164514e+00 -3.638862415e+00 -4.834085976e+00 2.24 -4.460531611e+00 -3.647539358e+00 -4.874893186e+00 2.26 -4.483386088e+00 -3.652360103e+00 -4.913517790e+00 2.28 -4.501940629e+00 -3.653577425e+00 -4.949916975e+00 2.30 -4.516397743e+00 -3.651430623e+00 -4.984055416e+00 2.32 -4.526950541e+00 -3.646146177e+00 -5.015904793e+00 2.34 -4.533783514e+00 -3.637938375e+00 -5.045443264e+00 2.36 -4.537073280e+00 -3.627009920e+00 -5.072654980e+00 2.38 -4.536989325e+00 -3.613552494e+00 -5.097529623e+00 2.40 -4.533694689e+00 -3.597747314e+00 -5.120061971e+00 2.42 -4.527346617e+00 -3.579765648e+00 -5.140251494e+00 2.44 -4.518097153e+00 -3.559769318e+00 -5.158101968e+00 2.46 -4.506093670e+00 -3.537911170e+00 -5.173621116e+00 2.48 -4.491479341e+00 -3.514335532e+00 -5.186820279e+00 2.50 -4.474393527e+00 -3.489178643e+00 -5.197714095e+00 2.52 -4.454972106e+00 -3.462569063e+00 -5.206320212e+00 2.54 -4.433347725e+00 -3.434628069e+00 -5.212659015e+00 2.56 -4.409649979e+00 -3.405470026e+00 -5.216753374e+00 2.58 -4.384005531e+00 -3.375202742e+00 -5.218628409e+00 2.60 -4.356538173e+00 -3.343927806e+00 -5.218311279e+00 2.62 -4.327368829e+00 -3.311740911e+00 -5.215830975e+00 2.64 -4.296615520e+00 -3.278732161e+00 -5.211218147e+00 2.66 -4.264393288e+00 -3.244986358e+00 -5.204504932e+00 2.68 -4.230814098e+00 -3.210583283e+00 -5.195724800e+00 2.70 -4.195986717e+00 -3.175597959e+00 -5.184912421e+00 2.72 -4.160016586e+00 -3.140100899e+00 -5.172103538e+00 2.74 -4.123005684e+00 -3.104158342e+00 -5.157334853e+00 2.76 -4.085052097e+00 -3.067832486e+00 -5.140643929e+00 2.78 -4.046247525e+00 -3.031181694e+00 -5.122069100e+00 2.80 -4.006678827e+00 -2.994260704e+00 -5.101649392e+00 2.82 -3.966429480e+00 -2.957120820e+00 -5.079424453e+00 2.84 -3.925579484e+00 -2.919810094e+00 -5.055434495e+00 2.86 -3.884205281e+00 -2.882373503e+00 -5.029720241e+00 2.88 -3.842379698e+00 -2.844853116e+00 -5.002322878e+00 2.90 -3.800171910e+00 -2.807288246e+00 -4.973284023e+00 2.92 -3.757647439e+00 -2.769715602e+00 -4.942645692e+00 2.94 -3.714867747e+00 -2.732169432e+00 -4.910450268e+00 2.96 -3.671888188e+00 -2.694681656e+00 -4.876740488e+00 2.98 -3.628759952e+00 -2.657281993e+00 -4.841559416e+00 3.00 -3.585531181e+00 -2.619998079e+00 -4.804950437e+00 3.02 -3.542247035e+00 -2.582855589e+00 -4.766957241e+00 3.04 -3.498949762e+00 -2.545878339e+00 -4.727623811e+00 3.06 -3.455678789e+00 -2.509088392e+00 -4.686994422e+00 3.08 -3.412470815e+00 -2.472506156e+00 -4.645113624e+00 3.10 -3.369359922e+00 -2.436150476e+00 -4.602026239e+00 3.12 -3.326377678e+00 -2.400038722e+00 -4.557777353e+00 3.14 -3.283553258e+00 -2.364186873e+00 -4.512412304e+00 3.16 -3.240913559e+00 -2.328609594e+00 -4.465976672e+00 3.18 -3.198483316e+00 -2.293320316e+00 -4.418516461e+00 3.20 -3.156285223e+00 -2.258331301e+00 -4.370082204e+00 3.22 -3.114340047e+00 -2.223653713e+00 -4.320728350e+00 3.24 -3.072666743e+00 -2.189297682e+00 -4.270508772e+00 3.26 -3.031282566e+00 -2.155272363e+00 -4.219476609e+00 3.28 -2.990203177e+00 -2.121585992e+00 -4.167684304e+00 3.30 -2.949442746e+00 -2.088245946e+00 -4.115183624e+00 3.32 -2.909014056e+00 -2.055258788e+00 -4.062025692e+00 3.34 -2.868928593e+00 -2.022630320e+00 -4.008260992e+00 3.36 -2.829196635e+00 -1.990365626e+00 -3.953939382e+00 3.38 -2.789827344e+00 -1.958469120e+00 -3.899110094e+00 3.40 -2.750828841e+00 -1.926944584e+00 -3.843821731e+00 3.42 -2.712208281e+00 -1.895795207e+00 -3.788122259e+00 3.44 -2.673971930e+00 -1.865023624e+00 -3.732058990e+00 3.46 -2.636125226e+00 -1.834631952e+00 -3.675678563e+00 3.48 -2.598672844e+00 -1.804621819e+00 -3.619026926e+00 3.50 -2.561618754e+00 -1.774994401e+00 -3.562149303e+00 3.52 -2.524966276e+00 -1.745750448e+00 -3.505090167e+00 3.54 -2.488718128e+00 -1.716890312e+00 -3.447893209e+00 3.56 -2.452876476e+00 -1.688413975e+00 -3.390601302e+00 3.58 -2.417442974e+00 -1.660321076e+00 -3.333256464e+00 3.60 -2.382418808e+00 -1.632610931e+00 -3.275899824e+00 3.62 -2.347804731e+00 -1.605282558e+00 -3.218571582e+00 3.64 -2.313601098e+00 -1.578334696e+00 -3.161310972e+00 3.66 -2.279807897e+00 -1.551765829e+00 -3.104156227e+00 3.68 -2.246424782e+00 -1.525574200e+00 -3.047144539e+00 3.70 -2.213451095e+00 -1.499757833e+00 -2.990312028e+00 3.72 -2.180885895e+00 -1.474314548e+00 -2.933693708e+00 3.74 -2.148727980e+00 -1.449241977e+00 -2.877323455e+00 3.76 -2.116975909e+00 -1.424537579e+00 -2.821233979e+00 3.78 -2.085628021e+00 -1.400198655e+00 -2.765456799e+00 3.80 -2.054682452e+00 -1.376222359e+00 -2.710022219e+00 3.82 -2.024137156e+00 -1.352605714e+00 -2.654959309e+00 3.84 -1.993989916e+00 -1.329345622e+00 -2.600295887e+00 3.86 -1.964238359e+00 -1.306438873e+00 -2.546058509e+00 3.88 -1.934879974e+00 -1.283882161e+00 -2.492272453e+00 3.90 -1.905912117e+00 -1.261672089e+00 -2.438961721e+00 3.92 -1.877332028e+00 -1.239805179e+00 -2.386149029e+00 3.94 -1.849136839e+00 -1.218277882e+00 -2.333855812e+00 3.96 -1.821323583e+00 -1.197086586e+00 -2.282102226e+00 3.98 -1.793889204e+00 -1.176227624e+00 -2.230907155e+00 4.00 -1.766830566e+00 -1.155697279e+00 -2.180288224e+00 4.02 -1.740144461e+00 -1.135491793e+00 -2.130261808e+00 4.04 -1.713827611e+00 -1.115607374e+00 -2.080843054e+00 4.06 -1.687876682e+00 -1.096040198e+00 -2.032045897e+00 4.08 -1.662288286e+00 -1.076786419e+00 -1.983883080e+00 4.10 -1.637058987e+00 -1.057842172e+00 -1.936366181e+00 4.12 -1.612185306e+00 -1.039203577e+00 -1.889505641e+00 4.14 -1.587663727e+00 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