# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = Mn # 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 2022-05-24 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 7.158021711e+05 nan 0.82 nan nan nan nan nan nan nan nan 5.320965294e+05 nan 0.84 nan nan nan nan nan nan nan nan 3.983583702e+05 nan 0.86 nan nan nan nan nan nan nan nan 3.002590243e+05 nan 0.88 nan nan nan nan nan 2.771866737e+05 nan nan 2.277819275e+05 nan 0.90 nan nan nan nan nan 2.115948064e+05 nan nan 1.738661474e+05 nan 0.92 nan nan nan nan nan 1.624779054e+05 nan nan 1.334944145e+05 nan 0.94 nan nan nan nan nan 1.254665396e+05 nan nan 1.030743715e+05 nan 0.96 nan nan nan nan nan 9.740928412e+04 nan nan 8.001509341e+04 nan 0.98 nan nan nan nan nan 7.601729915e+04 nan nan 6.243485772e+04 nan 1.00 nan 5.321961353e+04 nan 1.791325351e+05 1.791355743e+05 5.961709035e+04 nan nan 4.895786093e+04 9.151540693e+04 1.02 nan 4.191925181e+04 nan 1.411586762e+05 1.411610693e+05 4.697721685e+04 6.228181339e+04 nan 3.857173816e+04 7.210925457e+04 1.04 nan 3.316744178e+04 nan 1.117422263e+05 1.117441194e+05 3.718593701e+04 4.929334165e+04 nan 3.052696627e+04 5.707693685e+04 1.06 nan 2.635644225e+04 nan 8.884338584e+04 8.884489011e+04 2.956421641e+04 3.918364542e+04 nan 2.426534036e+04 4.537579689e+04 1.08 nan 2.103108509e+04 nan 7.093432849e+04 7.093552887e+04 2.360345562e+04 3.127777315e+04 nan 1.936877524e+04 3.622488649e+04 1.10 nan 1.684861061e+04 nan 5.686443980e+04 5.686540160e+04 1.892062851e+04 2.506743211e+04 nan 1.552242081e+04 2.903607916e+04 1.12 4.576184751e+04 1.354954915e+04 3.433674531e+04 4.576262159e+04 4.576339502e+04 1.522576038e+04 2.016782217e+04 3.643039441e+04 1.248792341e+04 2.336412844e+04 1.14 3.696542013e+04 1.093648733e+04 2.773261788e+04 3.696604506e+04 3.696666893e+04 1.229820901e+04 1.628615618e+04 2.942396496e+04 1.008392588e+04 1.887024834e+04 1.16 2.996738692e+04 8.858494312e+03 2.247905722e+04 2.996789206e+04 2.996839668e+04 9.969265413e+03 1.319856977e+04 2.385033614e+04 8.171764543e+03 1.529539824e+04 1.18 2.437839850e+04 7.199634067e+03 1.828362442e+04 2.437880722e+04 2.437921651e+04 8.109322512e+03 1.073309133e+04 1.939926741e+04 6.644918942e+03 1.244057797e+04 1.20 1.989798244e+04 5.870447738e+03 1.492064088e+04 1.989831404e+04 1.989864725e+04 6.618359844e+03 8.757012218e+03 1.583134236e+04 5.421188817e+03 1.015221705e+04 1.22 1.629323651e+04 4.801603687e+03 1.221518424e+04 1.629350707e+04 1.629377962e+04 5.418851115e+03 7.167472654e+03 1.296098957e+04 4.436863286e+03 8.311284496e+03 1.24 1.338286791e+04 3.939142485e+03 1.003109782e+04 1.338309058e+04 1.338331455e+04 4.450450349e+03 5.884410749e+03 1.064376304e+04 3.642352789e+03 6.825129069e+03 1.26 1.102517919e+04 3.240896351e+03 8.261965600e+03 1.102536411e+04 1.102554893e+04 3.665991768e+03 4.845254572e+03 8.766767370e+03 2.998900970e+03 5.621336373e+03 1.28 9.108981151e+03 2.673782868e+03 6.824286119e+03 9.109135582e+03 9.109288684e+03 3.028465267e+03 4.000907580e+03 7.241416330e+03 2.476098119e+03 4.643085137e+03 1.30 7.546688501e+03 2.211747533e+03 5.652285774e+03 7.546817646e+03 7.546944730e+03 2.508717822e+03 3.312699181e+03 5.997931625e+03 2.049992372e+03 3.845619033e+03 1.32 6.269052383e+03 1.834195413e+03 4.693963615e+03 6.269159967e+03 6.269265401e+03 2.083700217e+03 2.750057835e+03 4.981145449e+03 1.701648455e+03 3.193553314e+03 1.34 5.221125083e+03 1.524788963e+03 3.908059833e+03 5.221213574e+03 5.221300854e+03 1.735123837e+03 2.288728463e+03 4.147284370e+03 1.416043332e+03 2.658811218e+03 1.36 4.359153777e+03 1.270522591e+03 3.261722198e+03 4.359225543e+03 4.359297573e+03 1.448426534e+03 1.909399950e+03 3.461494917e+03 1.181216292e+03 2.219037277e+03 1.38 3.648182640e+03 1.061008459e+03 2.728704928e+03 3.648240387e+03 3.648299695e+03 1.211973891e+03 1.596645190e+03 2.895932685e+03 9.876127131e+02 1.856371432e+03 1.40 3.060192631e+03 8.879221639e+02 2.287971883e+03 3.060239092e+03 3.060287853e+03 1.016440257e+03 1.338099425e+03 2.428280032e+03 8.275750481e+02 1.556498662e+03 1.42 2.572653175e+03 7.445721967e+02 1.922608423e+03 2.572691077e+03 2.572731282e+03 8.543270482e+02 1.123820998e+03 2.040592254e+03 6.949467383e+02 1.307909421e+03 1.44 2.167391485e+03 6.255636749e+02 1.618971808e+03 2.167423321e+03 2.167456832e+03 7.195862318e+02 9.457922719e+02 1.718396058e+03 5.847628376e+02 1.101321054e+03 1.46 1.829706202e+03 5.265337799e+02 1.366025936e+03 1.829733896e+03 1.829762269e+03 6.073252677e+02 7.975279035e+02 1.449983498e+03 4.930074348e+02 9.292246128e+02 1.48 1.547669340e+03 4.439439934e+02 1.154817577e+03 1.547694214e+03 1.547718638e+03 5.135749161e+02 6.737669166e+02 1.225856042e+03 4.164228980e+02 7.855279174e+02 1.50 1.311575877e+03 3.749165790e+02 9.780630841e+02 1.311598666e+03 1.311619986e+03 4.351061021e+02 5.702294928e+02 1.038285881e+03 3.523591498e+02 6.652744638e+02 1.52 1.113507974e+03 3.171046620e+02 8.298204161e+02 1.113528821e+03 1.113547594e+03 3.692844715e+02 4.834245209e+02 8.809687013e+02 2.986545035e+02 5.644206956e+02 1.54 9.469884821e+02 2.685890495e+02 7.052291408e+02 9.470071343e+02 9.470237258e+02 3.139551883e+02 4.104965545e+02 7.487474901e+02 2.535407783e+02 4.796591832e+02 1.56 8.067045317e+02 2.277964671e+02 6.003031803e+02 8.067208464e+02 8.067355200e+02 2.673508347e+02 3.491041177e+02 6.373927923e+02 2.155680152e+02 4.082775478e+02 1.58 6.882877016e+02 1.934342477e+02 5.117651941e+02 6.883016300e+02 6.883145248e+02 2.280179782e+02 2.973224955e+02 5.434272960e+02 1.835442575e+02 3.480459456e+02 1.60 5.881372297e+02 1.644377233e+02 4.369143168e+02 5.881487424e+02 5.881598790e+02 1.947587484e+02 2.535656709e+02 4.639849829e+02 1.564873369e+02 2.971265526e+02 1.62 5.032781216e+02 1.399276614e+02 3.735192459e+02 5.032870891e+02 5.032964013e+02 1.665835707e+02 2.165235995e+02 3.966979596e+02 1.335859845e+02 2.540011446e+02 1.64 4.312462904e+02 1.191762154e+02 3.197318519e+02 4.312527444e+02 4.312601787e+02 1.426727921e+02 1.851117871e+02 3.396053843e+02 1.141685951e+02 2.174121918e+02 1.66 3.699964793e+02 1.015797504e+02 2.740181962e+02 3.700006324e+02 3.700062124e+02 1.223460593e+02 1.584302975e+02 2.910798420e+02 9.767802083e+01 1.863159902e+02 1.68 3.178274078e+02 8.663662915e+01 2.351024103e+02 3.178296096e+02 3.178334938e+02 1.050374119e+02 1.357306066e+02 2.497677767e+02 8.365094652e+01 1.598444790e+02 1.70 2.733208748e+02 7.392909503e+01 2.019210351e+02 2.733216004e+02 2.733240486e+02 9.027502932e+01 1.163888288e+02 2.145410887e+02 7.170115563e+01 1.372741070e+02 1.72 2.352922751e+02 6.310831623e+01 1.735859192e+02 2.352919664e+02 2.352932682e+02 7.766480926e+01 9.988390089e+01 1.844575725e+02 6.150610135e+01 1.180005902e+02 1.74 2.027498068e+02 5.388248773e+01 1.493539105e+02 2.027490162e+02 2.027495165e+02 6.687694893e+01 8.577982190e+01 1.587285879e+02 5.279592082e+01 1.015183237e+02 1.76 1.748615935e+02 4.600716767e+01 1.286018514e+02 1.748609104e+02 1.748609583e+02 5.763495477e+01 7.371109971e+01 1.366928669e+02 4.534441111e+01 8.740354985e+01 1.78 1.509286495e+02 3.927723743e+01 1.108060179e+02 1.509285770e+02 1.509284889e+02 4.970647729e+01 6.337080478e+01 1.177948941e+02 3.896159510e+01 7.530038428e+01 1.80 1.303625966e+02 3.352031372e+01 9.552555335e+01 1.303635048e+02 1.303635493e+02 4.289593678e+01 5.450065599e+01 1.015670893e+02 3.348758020e+01 6.490904577e+01 1.82 1.126673303e+02 2.859124445e+01 8.238877623e+01 1.126693552e+02 1.126697354e+02 3.703845276e+01 4.688287245e+01 8.761517328e+01 2.878755531e+01 5.597662672e+01 1.84 9.742388087e+01 2.436741207e+01 7.108167635e+01 9.742681645e+01 9.742765042e+01 3.199466002e+01 4.033359780e+01 7.560610387e+01 2.474771658e+01 4.828953043e+01 1.86 8.427750377e+01 2.074508191e+01 6.133856876e+01 8.428095060e+01 8.428227952e+01 2.764658727e+01 3.469731313e+01 6.525794919e+01 2.127185048e+01 4.166696985e+01 1.88 7.292713684e+01 1.763641878e+01 5.293435897e+01 7.293074897e+01 7.293256463e+01 2.389425019e+01 2.984221885e+01 5.633161885e+01 1.827841074e+01 3.595559422e+01 1.90 6.311712426e+01 1.496698189e+01 4.567807169e+01 6.312063511e+01 6.312288088e+01 2.065277173e+01 2.565645354e+01 4.862418047e+01 1.569817333e+01 3.102520049e+01 1.92 5.463004940e+01 1.267362920e+01 3.940746336e+01 5.463322405e+01 5.463579853e+01 1.785000219e+01 2.204496532e+01 4.196306111e+01 1.347231772e+01 2.676507988e+01 1.94 4.728060681e+01 1.070270623e+01 3.398435648e+01 4.728333273e+01 4.728613109e+01 1.542453456e+01 1.892678001e+01 3.620129858e+01 1.155081861e+01 2.308092267e+01 1.96 4.091065349e+01 9.008580276e+00 2.929074457e+01 4.091294375e+01 4.091586479e+01 1.332394820e+01 1.623270801e+01 3.121361235e+01 9.891048351e+00 1.989228852e+01 1.98 3.538518000e+01 7.552329147e+00 2.522561888e+01 3.538704979e+01 3.538995926e+01 1.150335612e+01 1.390362876e+01 2.689297053e+01 8.456572602e+00 1.713050575e+01 2.00 3.058875251e+01 6.300628594e+00 2.170255478e+01 3.059016219e+01 3.059288985e+01 9.924348317e+00 1.188898467e+01 2.314778380e+01 7.216233910e+00 1.473688792e+01 2.02 2.642240555e+01 5.224901721e+00 1.864754856e+01 2.642330079e+01 2.642566681e+01 8.554025498e+00 1.014549448e+01 1.989955612e+01 6.143389739e+00 1.266113206e+01 2.04 2.280114209e+01 4.300649196e+00 1.599716063e+01 2.280151512e+01 2.280336341e+01 7.364163843e+00 8.636076651e+00 1.708093924e+01 5.215237760e+00 1.086003257e+01 2.06 1.965194256e+01 3.506864880e+00 1.369685008e+01 1.965183861e+01 1.965304814e+01 6.330462776e+00 7.328938672e+00 1.463411106e+01 4.412205841e+00 9.296511978e+00 2.08 1.691201552e+01 2.825525147e+00 1.169972461e+01 1.691151159e+01 1.691200659e+01 5.432016271e+00 6.196783506e+00 1.250937923e+01 3.717446550e+00 7.938733676e+00 2.10 1.452730827e+01 2.241157768e+00 9.965424205e+00 1.452646032e+01 1.452622110e+01 4.650827140e+00 5.216113578e+00 1.066396848e+01 3.116435367e+00 6.759340834e+00 2.12 1.245114805e+01 1.740478339e+00 8.459156082e+00 1.245002908e+01 1.244910360e+01 3.971378069e+00 4.366693609e+00 9.060962232e+00 2.596645921e+00 5.734718542e+00 2.14 1.064319775e+01 1.312083406e+00 7.150900039e+00 1.064192365e+01 1.064042974e+01 3.380279778e+00 3.631111624e+00 7.668473486e+00 2.147258626e+00 4.844491511e+00 2.16 9.068607697e+00 9.461725984e-01 6.014735339e+00 9.067277214e+00 9.065349140e+00 2.865973109e+00 2.994339936e+00 6.458951734e+00 1.758935816e+00 4.071096683e+00 2.18 7.697245788e+00 6.342471253e-01 5.028269590e+00 7.695907132e+00 7.693668394e+00 2.418476354e+00 2.443352652e+00 5.408553681e+00 1.423616795e+00 3.399379837e+00 2.20 6.503046541e+00 3.689472836e-01 4.172153669e+00 6.501689821e+00 6.499252188e+00 2.029170767e+00 1.966894177e+00 4.496654393e+00 1.134332648e+00 2.816265445e+00 2.22 5.463414780e+00 1.439067147e-01 3.429631773e+00 5.461977143e+00 5.459438679e+00 1.690599545e+00 1.555248434e+00 3.705367078e+00 8.850551101e-01 2.310440793e+00 2.24 4.558608515e+00 -4.639300156e-02 2.786061785e+00 4.557046462e+00 4.554508759e+00 1.396248644e+00 1.199997570e+00 3.019104485e+00 6.705550715e-01 1.871996204e+00 2.26 3.771428999e+00 -2.067252768e-01 2.228704386e+00 3.769743212e+00 3.767312336e+00 1.140461722e+00 8.938414914e-01 2.424316915e+00 4.862851972e-01 1.492298765e+00 2.28 3.086910759e+00 -3.411986543e-01 1.746496704e+00 3.085152960e+00 3.082933979e+00 9.183412855e-01 6.304680726e-01 1.909227827e+00 3.282991393e-01 1.163846948e+00 2.30 2.492023928e+00 -4.533477654e-01 1.329824854e+00 2.490300729e+00 2.488392131e+00 7.256446359e-01 4.043849570e-01 1.463599331e+00 1.931652349e-01 8.801192423e-01 2.32 1.975423920e+00 -5.462146803e-01 9.703348877e-01 1.973858240e+00 1.972345071e+00 5.587004645e-01 2.108171362e-01 1.078540055e+00 7.788037365e-02 6.354492271e-01 2.34 1.527255767e+00 -6.224044506e-01 6.607704765e-01 1.525950097e+00 1.524891289e+00 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