# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Mendelev-M-I--Fe-Ni-Cr # implementation = 2019--Mendelev-M-I--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Cr # 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 2.008109940e+04 nan 0.78 nan nan nan nan nan nan nan nan 1.821593292e+04 nan 0.80 nan nan nan nan nan nan nan nan 1.653610337e+04 nan 0.82 nan nan nan nan nan 1.250221482e+04 nan nan 1.501938612e+04 nan 0.84 nan nan nan nan nan 1.131085545e+04 nan nan 1.364634924e+04 nan 0.86 nan nan nan nan nan 1.023004480e+04 nan nan 1.240041060e+04 nan 0.88 nan nan nan nan nan 9.247554061e+03 nan nan 1.126735624e+04 nan 0.90 nan nan nan nan nan 8.352691510e+03 nan nan 1.023491924e+04 nan 0.92 nan nan nan 2.162433649e+04 2.162448077e+04 7.536063510e+03 nan nan 9.292309567e+03 1.393578428e+04 0.94 nan 1.275031044e+04 nan 1.997186958e+04 1.997191891e+04 6.789334452e+03 1.300812770e+04 nan 8.429998464e+03 1.277499719e+04 0.96 nan 1.168690177e+04 nan 1.845695835e+04 1.845692633e+04 6.105176852e+03 1.192915784e+04 nan 7.639641517e+03 1.171102903e+04 0.98 nan 1.070995405e+04 nan 1.706570249e+04 1.706563432e+04 5.477144290e+03 1.093831446e+04 nan 6.913924483e+03 1.073403537e+04 1.00 nan 9.810882698e+03 nan 1.578582230e+04 1.578576848e+04 4.899535198e+03 1.002674770e+04 nan 6.246462200e+03 9.835343793e+03 1.02 nan 8.982115623e+03 nan 1.460584650e+04 1.460584781e+04 4.367255899e+03 9.186508687e+03 nan 5.631461432e+03 9.007086496e+03 1.04 nan 8.217065597e+03 1.203663106e+04 1.351580971e+04 1.351587635e+04 3.875922782e+03 8.410713606e+03 1.247744882e+04 5.063842704e+03 8.242446199e+03 1.06 1.250726111e+04 7.509871450e+03 1.111187022e+04 1.250741005e+04 1.250751384e+04 3.421830671e+03 7.693501512e+03 1.152782832e+04 4.539237386e+03 7.535489473e+03 1.08 1.157324925e+04 6.855258284e+03 1.025556957e+04 1.157328826e+04 1.157338409e+04 3.001656166e+03 7.029501446e+03 1.064830114e+04 4.053744004e+03 6.880882851e+03 1.10 1.070697107e+04 6.248488524e+03 9.461583613e+03 1.070691963e+04 1.070697930e+04 2.612330100e+03 6.413897466e+03 9.832630905e+03 3.603849356e+03 6.273919964e+03 1.12 9.902455971e+03 5.685278101e+03 8.724308763e+03 9.902387523e+03 9.902429928e+03 2.251022547e+03 5.842365959e+03 9.075200875e+03 3.186383591e+03 5.710405138e+03 1.14 9.154324204e+03 5.161878600e+03 8.038813156e+03 9.154327008e+03 9.154380052e+03 1.915225397e+03 5.311098493e+03 8.370983764e+03 2.798529518e+03 5.186595574e+03 1.16 8.457841610e+03 4.674963312e+03 7.400761785e+03 8.457916693e+03 8.457976422e+03 1.602781432e+03 4.816695486e+03 7.715489545e+03 2.437771202e+03 4.699129195e+03 1.18 7.808749951e+03 4.221454703e+03 6.806119418e+03 7.808814957e+03 7.808845515e+03 1.311736458e+03 4.356087106e+03 7.104644881e+03 2.101838944e+03 4.244958406e+03 1.20 7.203166717e+03 3.798507150e+03 6.251316277e+03 7.203179181e+03 7.203168818e+03 1.040349019e+03 3.926485100e+03 6.534767745e+03 1.788678405e+03 3.821317363e+03 1.22 6.637585316e+03 3.403605172e+03 5.733183618e+03 6.637548608e+03 6.637506150e+03 7.905746921e+02 3.525328123e+03 6.002553583e+03 1.496402834e+03 3.425764436e+03 1.24 6.108799417e+03 3.034457061e+03 5.248848433e+03 6.108733819e+03 6.108669659e+03 5.948977042e+02 3.150328894e+03 5.504976856e+03 1.223285056e+03 3.056103995e+03 1.26 5.613837591e+03 2.689007512e+03 4.795645039e+03 5.613789465e+03 5.613724601e+03 4.487822300e+02 2.799467322e+03 5.039259928e+03 9.677860754e+02 2.710341176e+03 1.28 5.150035955e+03 2.365475469e+03 4.371073574e+03 5.150044083e+03 5.149999807e+03 3.396433468e+02 2.470923643e+03 4.602886942e+03 7.353404652e+02 2.386641013e+03 1.30 4.714988899e+03 2.062237839e+03 3.972875491e+03 4.715051462e+03 4.715045838e+03 2.580865858e+02 2.163019308e+03 4.193631905e+03 5.554142039e+02 2.083238239e+03 1.32 4.306614240e+03 1.777776550e+03 3.599060843e+03 4.306685080e+03 4.306723737e+03 1.971088042e+02 1.874191186e+03 3.809489192e+03 4.197785538e+02 1.798524436e+03 1.34 3.922974808e+03 1.510654489e+03 3.247841109e+03 3.923011744e+03 3.923092590e+03 1.514745006e+02 1.603001009e+03 3.448601656e+03 3.176000298e+02 1.531087245e+03 1.36 3.562211424e+03 1.259569425e+03 2.917598338e+03 3.562235881e+03 3.562355734e+03 1.172773699e+02 1.348126518e+03 3.109250546e+03 2.406751184e+02 1.279653703e+03 1.38 3.222647807e+03 1.023369786e+03 2.606843711e+03 3.222707189e+03 3.222857496e+03 9.159384900e+01 1.108363050e+03 2.789890724e+03 1.827720062e+02 1.043085746e+03 1.40 2.902781539e+03 8.015008281e+02 2.314216116e+03 2.902906826e+03 2.903076390e+03 7.227654316e+01 8.826165242e+02 2.489120721e+03 1.392026330e+02 8.206155573e+02 1.42 2.601248370e+03 6.169839218e+02 2.038406069e+03 2.601436482e+03 2.601608594e+03 5.770443794e+01 6.825501997e+02 2.205654092e+03 1.064254223e+02 6.342131985e+02 1.44 2.316811876e+03 4.745443551e+02 1.778195522e+03 2.317018381e+03 2.317166616e+03 4.664268213e+01 5.270955409e+02 1.938292995e+03 8.175968754e+01 4.901416038e+02 1.46 2.048317675e+03 3.646533608e+02 1.532502559e+03 2.048489699e+03 2.048589000e+03 3.816974741e+01 4.069004835e+02 1.685930118e+03 6.319248702e+01 3.788371060e+02 1.48 1.794686395e+03 2.799418562e+02 1.300369181e+03 1.794791057e+03 1.794829116e+03 3.160318896e+01 3.140612407e+02 1.447550887e+03 4.920926602e+01 2.928733543e+02 1.50 1.554932704e+03 2.147138901e+02 1.080929051e+03 1.554956913e+03 1.554936852e+03 2.643996895e+01 2.424327657e+02 1.222223319e+03 3.864052619e+01 2.265123750e+02 1.52 1.328142563e+03 1.645625663e+02 8.733799669e+02 1.328085665e+03 1.328021019e+03 2.231651410e+01 1.872171934e+02 1.009081717e+03 3.060845495e+01 1.753182945e+02 1.54 1.113452158e+03 1.260705003e+02 6.875639709e+02 1.113330824e+03 1.113239160e+03 1.897437861e+01 1.446741438e+02 8.075926887e+02 2.445995059e+01 1.358503566e+02 1.56 9.100616790e+02 9.657990159e+01 5.403962598e+02 9.099008694e+02 9.097941475e+02 1.622877671e+01 1.119182317e+02 6.365504931e+02 1.971129627e+01 1.054478362e+02 1.58 7.231355816e+02 7.401700780e+01 4.244238490e+02 7.229546994e+02 7.228364698e+02 1.394487424e+01 8.670657860e+01 5.013184802e+02 1.600817413e+01 8.203095157e+01 1.60 5.724126397e+02 5.676798196e+01 3.331104116e+02 5.722274441e+02 5.721024086e+02 1.201972620e+01 6.730696378e+01 3.944523751e+02 1.308873327e+01 6.399630750e+01 1.62 4.527151749e+02 4.358537085e+01 2.612635182e+02 4.525458916e+02 4.524245375e+02 1.036867137e+01 5.238303821e+01 3.100545403e+02 1.075526411e+01 5.009555200e+01 1.64 3.576997603e+02 3.351172960e+01 2.047713207e+02 3.575724392e+02 3.574695772e+02 8.927125937e+00 4.090065841e+01 2.434585120e+02 8.858148031e+00 3.936400523e+01 1.66 2.823348698e+02 2.581904260e+01 1.603974735e+02 2.822711667e+02 2.822000589e+02 7.654576738e+00 3.205918640e+01 1.909714478e+02 7.286232326e+00 3.106893184e+01 1.68 2.226183854e+02 1.995452882e+01 1.255905882e+02 2.226258684e+02 2.225950099e+02 6.524575555e+00 2.523581069e+01 1.496670833e+02 5.955085098e+00 2.464784205e+01 1.70 1.753649606e+02 1.549406888e+01 9.832664877e+01 1.754335418e+02 1.754453683e+02 5.511897174e+00 1.994641903e+01 1.172239546e+02 4.804522353e+00 1.966466486e+01 1.72 1.380316073e+02 1.210558131e+01 7.698947474e+01 1.381430903e+02 1.381950717e+02 4.586525464e+00 1.581910628e+01 9.179434845e+01 3.796139587e+00 1.577552981e+01 1.74 1.085885475e+02 9.529874315e+00 6.030062629e+01 1.087232081e+02 1.088083053e+02 3.730457636e+00 1.257487358e+01 7.190561096e+01 2.907760313e+00 1.271372557e+01 1.76 8.541815793e+01 7.563380293e+00 4.725824116e+01 8.555551037e+01 8.566192265e+01 2.940734836e+00 1.000454051e+01 5.637914174e+01 2.126038536e+00 1.027757879e+01 1.78 6.722789613e+01 6.040036722e+00 3.707717942e+01 6.734753745e+01 6.746055011e+01 2.220480618e+00 7.945139836e+00 4.426983829e+01 1.439558720e+00 8.314324537e+00 1.80 5.297855740e+01 4.826870949e+00 2.914184009e+01 5.306308204e+01 5.316855754e+01 1.574472148e+00 6.274325269e+00 3.482481161e+01 8.338332213e-01 6.707916067e+00 1.82 4.182633592e+01 3.815828046e+00 2.296684150e+01 4.186863338e+01 4.195675304e+01 1.005388716e+00 4.906293456e+00 2.744607778e+01 2.882907984e-01 5.371432100e+00 1.84 3.308211881e+01 2.941697306e+00 1.816731475e+01 3.309119081e+01 3.315910474e+01 5.129359365e-01 3.775908492e+00 2.166736375e+01 -2.083858177e-01 4.242367416e+00 1.86 2.620581057e+01 2.169717306e+00 1.443509209e+01 2.619956569e+01 2.624904059e+01 9.471463679e-02 2.831283922e+00 1.713229873e+01 -6.615341115e-01 3.276321135e+00 1.88 2.078591711e+01 1.479682429e+00 1.151883093e+01 2.078017106e+01 2.081293847e+01 -2.533674668e-01 2.028716253e+00 1.356773676e+01 -1.073285973e+00 2.441321148e+00 1.90 1.650721071e+01 8.590647604e-01 9.218634500e+00 1.651094506e+01 1.652728078e+01 -5.378056106e-01 1.331089404e+00 1.076191625e+01 -1.440401087e+00 1.713877413e+00 1.92 1.312648024e+01 2.985573083e-01 7.375977197e+00 1.314030975e+01 1.314018653e+01 -7.688404841e-01 7.088689394e-01 8.547568330e+00 -1.756630413e+00 1.076591240e+00 1.94 1.045314431e+01 -2.101993301e-01 5.863127563e+00 1.047005853e+01 1.045416499e+01 -9.630400697e-01 1.435212080e-01 6.789304846e+00 -2.016520814e+00 5.147091144e-01 1.96 8.333484886e+00 -6.746999665e-01 4.599844094e+00 8.344524401e+00 8.315437760e+00 -1.139387828e+00 -3.736876209e-01 5.378134004e+00 -2.217686786e+00 1.155593582e-02 1.98 6.640547087e+00 -1.103026024e+00 3.532808160e+00 6.639979688e+00 6.602478825e+00 -1.313545024e+00 -8.456988453e-01 4.228941417e+00 -2.362412037e+00 -4.532553329e-01 2.00 5.272048233e+00 -1.507599117e+00 2.625090407e+00 5.259359736e+00 5.219635502e+00 -1.488738780e+00 -1.272698891e+00 3.276363676e+00 -2.457664246e+00 -8.932486965e-01 2.02 4.149785835e+00 -1.887753594e+00 1.850612109e+00 4.127995677e+00 4.091720600e+00 -1.656796794e+00 -1.653821255e+00 2.471518088e+00 -2.517444812e+00 -1.308135434e+00 2.04 3.214945611e+00 -2.240018113e+00 1.189979341e+00 3.187224768e+00 3.157136146e+00 -1.805422824e+00 -1.988020434e+00 1.777577632e+00 -2.560915454e+00 -1.690063391e+00 2.06 2.423398976e+00 -2.561152421e+00 6.259876733e-01 2.392062610e+00 2.368073831e+00 -1.927397192e+00 -2.275091413e+00 1.166502299e+00 -2.605320231e+00 -2.028752060e+00 2.08 1.742609956e+00 -2.848933484e+00 1.411482343e-01 1.709443023e+00 1.690074660e+00 -2.022317069e+00 -2.516323997e+00 6.196738064e-01 -2.657067480e+00 -2.314679248e+00 2.10 1.148966584e+00 -3.101769196e+00 -2.832557588e-01 1.115607717e+00 1.098944259e+00 -2.095727398e+00 -2.717453896e+00 1.265883968e-01 -2.711319907e+00 -2.541342226e+00 2.12 6.251496282e-01 -3.319982893e+00 -6.648142833e-01 5.934224361e-01 5.777888344e-01 -2.155018332e+00 -2.882605557e+00 -3.187111908e-01 -2.758574834e+00 -2.706802931e+00 2.14 1.573898142e-01 -3.503010077e+00 -1.017061922e+00 1.293339167e-01 1.139127445e-01 -2.206003136e+00 -3.012572331e+00 -7.216711033e-01 -2.792687837e+00 -2.814602449e+00 2.16 -2.676888292e-01 -3.649280993e+00 -1.348875795e+00 -2.894553690e-01 -3.037694365e-01 -2.252489672e+00 -3.106913035e+00 -1.098974687e+00 -2.811876596e+00 -2.874756376e+00 2.18 -6.620593204e-01 -3.758085258e+00 -1.665266742e+00 -6.743734000e-01 -6.847324102e-01 -2.297012332e+00 -3.165837566e+00 -1.457301076e+00 -2.818133995e+00 -2.900629779e+00 2.20 -1.030333419e+00 -3.831457209e+00 -1.967853301e+00 -1.031009516e+00 -1.034168556e+00 -2.340831348e+00 -3.192127439e+00 -1.795058511e+00 -2.815738870e+00 -2.901929921e+00 2.22 -1.382936009e+00 -3.879117842e+00 -2.262746133e+00 -1.371587732e+00 -1.365156632e+00 -2.387780670e+00 -3.197433214e+00 -2.112034905e+00 -2.811621774e+00 -2.894106634e+00 2.24 -1.725994188e+00 -3.915033259e+00 -2.552339347e+00 -1.703763332e+00 -1.686776555e+00 -2.440066602e+00 -3.197171158e+00 -2.406834683e+00 -2.811387257e+00 -2.893007344e+00 2.26 -2.053084302e+00 -3.948296543e+00 -2.829508121e+00 -2.022001050e+00 -1.995060366e+00 -2.495159650e+00 -3.202224842e+00 -2.674102348e+00 -2.816634322e+00 -2.906074573e+00 2.28 -2.357802199e+00 -3.979896168e+00 -3.086946901e+00 -2.320535688e+00 -2.285798802e+00 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