# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2021--Wen-M--Fe-H # implementation = 2021--Wen-M--Fe-H--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 2022-05-24 r Fe Fe Fe H H H 0.02 3.979159711e+05 1.608840497e+04 3.485258614e+01 0.04 1.674674523e+05 7.039303239e+03 3.073434503e+01 0.06 9.563836238e+04 4.153583465e+03 2.724119233e+01 0.08 6.224222052e+04 2.782632984e+03 2.410130798e+01 0.10 4.362109150e+04 2.003209509e+03 2.124514472e+01 0.12 3.207317281e+04 1.511179661e+03 1.863794167e+01 0.14 2.439098032e+04 1.178285744e+03 1.625571918e+01 0.16 1.901995613e+04 9.416360890e+02 1.407921788e+01 0.18 1.512348208e+04 7.670434536e+02 1.209183062e+01 0.20 1.221511056e+04 6.344642659e+02 1.027873619e+01 0.22 9.994634761e+03 5.314425187e+02 8.626472881e+00 0.24 8.267833537e+03 4.498696021e+02 7.122697681e+00 0.26 6.904174670e+03 3.842628145e+02 5.756032907e+00 0.28 5.813147492e+03 3.307960162e+02 4.515958246e+00 0.30 4.930343757e+03 2.867232773e+02 3.392728332e+00 0.32 4.208920376e+03 2.500264295e+02 2.377305901e+00 0.34 3.614172079e+03 2.192032538e+02 1.461305145e+00 0.36 3.119973283e+03 1.931119202e+02 6.369422393e-01 0.38 2.706382507e+03 1.708714462e+02 -1.030087903e-01 0.40 2.357991835e+03 1.517932519e+02 -7.652559859e-01 0.42 2.062766535e+03 1.353329518e+02 -1.356025929e+00 0.44 1.811214732e+03 1.210557638e+02 -1.881097275e+00 0.46 1.595783913e+03 1.086112715e+02 -2.345831739e+00 0.48 1.410416175e+03 9.771473386e+01 -2.755202805e+00 0.50 1.250216399e+03 8.813305549e+01 -3.113822398e+00 0.52 1.111201891e+03 7.967412603e+01 -3.425965697e+00 0.54 9.901116087e+02 7.217863018e+01 -3.695594239e+00 0.56 8.842594335e+02 6.551369224e+01 -3.926377464e+00 0.58 7.914203887e+02 5.956789898e+01 -4.121712796e+00 0.60 7.097417163e+02 5.424736953e+01 -4.284744386e+00 0.62 6.376728868e+02 4.947262817e+01 -4.418380599e+00 0.64 5.739101442e+02 4.517609856e+01 -4.525310334e+00 0.66 5.173522940e+02 4.130008298e+01 -4.608018261e+00 0.68 4.670652486e+02 3.779512292e+01 -4.668799040e+00 0.70 4.222534400e+02 3.461866455e+01 -4.709770593e+00 0.72 3.822366469e+02 3.173339559e+01 -4.732886498e+00 0.74 3.464311197e+02 2.910331300e+01 -4.739947548e+00 0.76 3.143341317e+02 2.669227616e+01 -4.732612543e+00 0.78 2.855112785e+02 2.446410762e+01 -4.712408364e+00 0.80 2.595859904e+02 2.238259627e+01 -4.680739646e+00 0.82 2.362308361e+02 2.041749656e+01 -4.638796593e+00 0.84 2.151602835e+02 1.856068803e+01 -4.588592718e+00 0.86 1.961246484e+02 1.680913821e+01 -4.532666920e+00 0.88 1.789050192e+02 1.515979026e+01 -4.473608326e+00 0.90 1.633089830e+02 1.360956564e+01 -4.414058243e+00 0.92 1.491670147e+02 1.215536659e+01 -4.356107791e+00 0.94 1.363294162e+02 1.079407853e+01 -4.299672057e+00 0.96 1.246637123e+02 9.522572318e+00 -4.244205413e+00 0.98 1.140524289e+02 8.337706482e+00 -4.189215921e+00 1.00 1.043840134e+02 7.236329234e+00 -4.134264361e+00 1.02 9.550021982e+01 6.215280469e+00 -4.078962864e+00 1.04 8.726544510e+01 5.271393626e+00 -4.022973211e+00 1.06 7.964071677e+01 4.401497453e+00 -3.966004826e+00 1.08 7.258831255e+01 3.602417691e+00 -3.907812532e+00 1.10 6.607203044e+01 2.870978613e+00 -3.848194094e+00 1.12 6.005722711e+01 2.204004524e+00 -3.786987601e+00 1.14 5.451084039e+01 1.598321104e+00 -3.724068715e+00 1.16 4.940139734e+01 1.050756664e+00 -3.659347828e+00 1.18 4.469900990e+01 5.581433105e-01 -3.592767157e+00 1.20 4.037535952e+01 1.173180681e-01 -3.524297803e+00 1.22 3.640367254e+01 -2.748761375e-01 -3.453936818e+00 1.24 3.275868753e+01 -6.215897514e-01 -3.381704275e+00 1.26 2.941661596e+01 -9.259656774e-01 -3.307640406e+00 1.28 2.635509756e+01 -1.191138558e+00 -3.231802784e+00 1.30 2.355315126e+01 -1.420233860e+00 -3.154263610e+00 1.32 2.099112275e+01 -1.616367630e+00 -3.075107088e+00 1.34 1.865062967e+01 -1.782648185e+00 -2.994426926e+00 1.36 1.651450509e+01 -1.922167806e+00 -2.912323961e+00 1.38 1.456673999e+01 -2.038017650e+00 -2.828903927e+00 1.40 1.279242540e+01 -2.133263348e+00 -2.744275368e+00 1.42 1.117769470e+01 -2.210651056e+00 -2.658547709e+00 1.44 9.709666516e+00 -2.271644719e+00 -2.571829481e+00 1.46 8.376388587e+00 -2.317455397e+00 -2.484226708e+00 1.48 7.166782975e+00 -2.349295006e+00 -2.395841466e+00 1.50 6.070592790e+00 -2.368391614e+00 -2.306770587e+00 1.52 5.078330713e+00 -2.375841461e+00 -2.217104542e+00 1.54 4.181229427e+00 -2.372702834e+00 -2.126926469e+00 1.56 3.371194108e+00 -2.360080870e+00 -2.036311362e+00 1.58 2.640757041e+00 -2.339101815e+00 -1.945325407e+00 1.60 1.983034418e+00 -2.310878239e+00 -1.854025465e+00 1.62 1.391685348e+00 -2.276449302e+00 -1.762458689e+00 1.64 8.608730799e-01 -2.236751664e+00 -1.670662279e+00 1.66 3.852284113e-01 -2.192627540e+00 -1.578663360e+00 1.68 -4.018473184e-02 -2.144875750e+00 -1.486478975e+00 1.70 -4.199016075e-01 -2.094265392e+00 -1.394116198e+00 1.72 -7.580869113e-01 -2.041545064e+00 -1.301671795e+00 1.74 -1.058563040e+00 -1.987449024e+00 -1.209600519e+00 1.76 -1.324836436e+00 -1.932701261e+00 -1.118432899e+00 1.78 -1.560122093e+00 -1.878018155e+00 -1.028690880e+00 1.80 -1.767366297e+00 -1.824110192e+00 -9.408883794e-01 1.82 -1.949267695e+00 -1.771521860e+00 -8.555318951e-01 1.84 -2.108296770e+00 -1.720197979e+00 -7.731211729e-01 1.86 -2.246713800e+00 -1.669942180e+00 -6.941499064e-01 1.88 -2.366585396e+00 -1.620554668e+00 -6.191064564e-01 1.90 -2.469799699e+00 -1.571832390e+00 -5.484745632e-01 1.92 -2.558080313e+00 -1.523622530e+00 -4.825907551e-01 1.94 -2.632999051e+00 -1.475966439e+00 -4.212588962e-01 1.96 -2.695987584e+00 -1.428948013e+00 -3.641577721e-01 1.98 -2.748348062e+00 -1.382648229e+00 -3.109635608e-01 2.00 -2.791262778e+00 -1.337145219e+00 -2.613497684e-01 2.02 -2.825802955e+00 -1.292514353e+00 -2.150772092e-01 2.04 -2.852936721e+00 -1.248828327e+00 -1.722367046e-01 2.06 -2.874237605e+00 -1.206157250e+00 -1.329898085e-01 2.08 -2.893809611e+00 -1.164568742e+00 -9.748828609e-02 2.10 -2.911792279e+00 -1.124128030e+00 -6.586917130e-02 2.12 -2.927700992e+00 -1.084885979e+00 -3.824774301e-02 2.14 -2.941039862e+00 -1.046846695e+00 -1.470795511e-02 2.16 -2.951300846e+00 -1.010001882e+00 4.710000285e-03 2.18 -2.957962920e+00 -9.743412272e-01 2.002491845e-02 2.20 -2.960491323e+00 -9.398524983e-01 3.133118529e-02 2.22 -2.958574396e+00 -9.065216600e-01 3.886406264e-02 2.24 -2.952762972e+00 -8.743330219e-01 4.313007493e-02 2.26 -2.943794904e+00 -8.432694470e-01 4.475745975e-02 2.28 -2.932391968e+00 -8.133126426e-01 4.443779023e-02 2.30 -2.919259412e+00 -7.844435245e-01 4.283330795e-02 2.32 -2.904949323e+00 -7.566425604e-01 4.047917396e-02 2.34 -2.889493174e+00 -7.298898903e-01 3.772969922e-02 2.36 -2.872788341e+00 -7.041651048e-01 3.480227474e-02 2.38 -2.854713677e+00 -6.794469494e-01 3.186826746e-02 2.40 -2.835128720e+00 -6.557132662e-01 2.909433479e-02 2.42 -2.813916137e+00 -6.329407041e-01 2.661333000e-02 2.44 -2.791105396e+00 -6.111038213e-01 2.443347378e-02 2.46 -2.766761477e+00 -5.901762011e-01 2.253421111e-02 2.48 -2.740949449e+00 -5.701308368e-01 2.089498718e-02 2.50 -2.713734481e+00 -5.509402005e-01 1.949524737e-02 2.52 -2.685203461e+00 -5.325763068e-01 1.831443724e-02 2.54 -2.655523275e+00 -5.150107723e-01 1.733200252e-02 2.56 -2.624879355e+00 -4.982148696e-01 1.652738913e-02 2.58 -2.593457230e+00 -4.821595782e-01 1.588004315e-02 2.60 -2.561442529e+00 -4.668156315e-01 1.536941081e-02 2.62 -2.528984550e+00 -4.521535589e-01 1.497493851e-02 2.64 -2.496098088e+00 -4.381437261e-01 1.467607278e-02 2.66 -2.462766967e+00 -4.247563709e-01 1.445226030e-02 2.68 -2.428975119e+00 -4.119616367e-01 1.428294789e-02 2.70 -2.394706590e+00 -3.997296024e-01 1.414758254e-02 2.72 -2.359952235e+00 -3.880303108e-01 1.402833756e-02 2.74 -2.324727762e+00 -3.768337932e-01 1.391745843e-02 2.76 -2.289054711e+00 -3.661100927e-01 1.380951619e-02 2.78 -2.252954749e+00 -3.558292849e-01 1.369908190e-02 2.80 -2.216449670e+00 -3.459614965e-01 1.358072663e-02 2.82 -2.179554423e+00 -3.364802773e-01 1.344902152e-02 2.84 -2.142258311e+00 -3.273716559e-01 1.329853771e-02 2.86 -2.104544825e+00 -3.186246195e-01 1.312384638e-02 2.88 -2.066397609e+00 -3.102282640e-01 1.291951873e-02 2.90 -2.027800464e+00 -3.021718045e-01 1.268012598e-02 2.92 -1.988737360e+00 -2.944445848e-01 1.240023939e-02 2.94 -1.949192437e+00 -2.870360855e-01 1.207443024e-02 2.96 -1.909150022e+00 -2.799359315e-01 1.169726981e-02 2.98 -1.868594634e+00 -2.731338976e-01 1.126332944e-02 3.00 -1.827510997e+00 -2.666199141e-01 1.076718050e-02 3.02 -1.785904123e+00 -2.603840714e-01 1.020552307e-02 3.04 -1.743853413e+00 -2.544166231e-01 9.582921762e-03 3.06 -1.701455635e+00 -2.487079895e-01 8.905756981e-03 3.08 -1.658807820e+00 -2.432487600e-01 8.180409087e-03 3.10 -1.616007278e+00 -2.380296942e-01 7.413258414e-03 3.12 -1.573151616e+00 -2.330417241e-01 6.610685264e-03 3.14 -1.530338761e+00 -2.282759547e-01 5.779069906e-03 3.16 -1.487667008e+00 -2.237236641e-01 4.924792584e-03 3.18 -1.445234989e+00 -2.193763043e-01 4.054233512e-03 3.20 -1.403141796e+00 -2.152255004e-01 3.173772875e-03 3.22 -1.361486710e+00 -2.112630510e-01 2.289790833e-03 3.24 -1.320368824e+00 -2.074809268e-01 1.408667520e-03 3.26 -1.279887433e+00 -2.038712705e-01 5.367830462e-04 3.28 -1.240142242e+00 -2.004263955e-01 -3.194825052e-04 3.30 -1.201233445e+00 -1.971387854e-01 -1.153749072e-03 3.32 -1.163238739e+00 -1.940010929e-01 -1.959636616e-03 3.34 -1.126151381e+00 -1.910061387e-01 -2.730765121e-03 3.36 -1.089945584e+00 -1.881469105e-01 -3.460754592e-03 3.38 -1.054596210e+00 -1.854165624e-01 -4.143225054e-03 3.40 -1.020078832e+00 -1.828084148e-01 -4.771796583e-03 3.42 -9.863698235e-01 -1.803163899e-01 -5.341781096e-03 3.44 -9.534464163e-01 -1.779361941e-01 -5.854741037e-03 3.46 -9.212867339e-01 -1.756640713e-01 -6.313682005e-03 3.48 -8.898697903e-01 -1.734964301e-01 -6.721609581e-03 3.50 -8.591756241e-01 -1.714298454e-01 -7.081529333e-03 3.52 -8.291865031e-01 -1.694610569e-01 -7.396446817e-03 3.54 -7.998849781e-01 -1.675869729e-01 -7.669367573e-03 3.56 -7.712540854e-01 -1.658046711e-01 -7.903297130e-03 3.58 -7.432827759e-01 -1.641113975e-01 -8.101241003e-03 3.60 -7.159547596e-01 -1.625045783e-01 -8.266204697e-03 3.62 -6.892646010e-01 -1.609818072e-01 -8.401193703e-03 3.64 -6.631976510e-01 -1.595408650e-01 -8.509213501e-03 3.66 -6.377581154e-01 -1.581797176e-01 -8.593269560e-03 3.68 -6.129248189e-01 -1.568965049e-01 -8.656367338e-03 3.70 -5.887264384e-01 -1.556895702e-01 -8.701512282e-03 3.72 -5.651300910e-01 -1.545574542e-01 -8.731709829e-03 3.74 -5.421991327e-01 -1.534989230e-01 -8.749965406e-03 3.76 -5.200593338e-01 -1.525128561e-01 -8.759284430e-03 3.78 -4.989106352e-01 -1.515982979e-01 -8.762672309e-03 3.80 -4.786444882e-01 -1.507544974e-01 -8.763134432e-03 3.82 -4.590689827e-01 -1.499808331e-01 -8.763134432e-03 3.84 -4.401483982e-01 -1.492765044e-01 -8.763134432e-03 3.86 -4.219035218e-01 -1.486414915e-01 -8.763134432e-03 3.88 -4.043514642e-01 -1.480757690e-01 -8.763134432e-03 3.90 -3.879526935e-01 -1.475790386e-01 -8.763134432e-03 3.92 -3.730159717e-01 -1.471506345e-01 -8.763134432e-03 3.94 -3.596775256e-01 -1.467893726e-01 -8.763134432e-03 3.96 -3.479575454e-01 -1.464933339e-01 -8.763134432e-03 3.98 -3.378017871e-01 -1.462595820e-01 -8.763134432e-03 4.00 -3.291113093e-01 -1.460838300e-01 -8.763134432e-03 4.02 -3.217629409e-01 -1.459601084e-01 -8.763134432e-03 4.04 -3.156226801e-01 -1.458805495e-01 -8.763134432e-03 4.06 -3.105538590e-01 -1.458354943e-01 -8.763134432e-03 4.08 -3.064215768e-01 -1.458142051e-01 -8.763134432e-03 4.10 -3.030946052e-01 -1.458063856e-01 -8.763134432e-03 4.12 -3.004457048e-01 -1.458042055e-01 -8.763134432e-03 4.14 -2.983510599e-01 -1.458035722e-01 -8.763134432e-03 4.16 -2.966893394e-01 -1.458033021e-01 -8.763134432e-03 4.18 -2.953407263e-01 -1.458032044e-01 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