# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Fe3Ni # 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 2024-03-01 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 -7.646059030e+02 nan nan 0.92 -7.136136072e+02 nan nan 0.94 -6.664417858e+02 nan nan 0.96 -6.234083727e+02 nan nan 0.98 -5.845862454e+02 nan nan 1.00 -5.489119249e+02 nan nan 1.02 -5.156552601e+02 -6.786991342e+02 -7.437763874e+02 1.04 -4.847016306e+02 -6.381724412e+02 -6.979060492e+02 1.06 -4.556871434e+02 -6.014857794e+02 -6.561360889e+02 1.08 -4.280620060e+02 -5.676961350e+02 -6.185458889e+02 1.10 -4.018675028e+02 -5.362287175e+02 -5.842976794e+02 1.12 -3.774838484e+02 -5.070559550e+02 -5.524797049e+02 1.14 -3.548321236e+02 -4.798631921e+02 -5.223425206e+02 1.16 -3.334130493e+02 -4.541843199e+02 -4.935870878e+02 1.18 -3.132013088e+02 -4.293049726e+02 -4.662508966e+02 1.20 -2.945370522e+02 -4.044797500e+02 -4.403927801e+02 1.22 -2.773802915e+02 -3.799659593e+02 -4.160851901e+02 1.24 -2.613427288e+02 -3.569392564e+02 -3.933668214e+02 1.26 -2.459587829e+02 -3.361347680e+02 -3.723787692e+02 1.28 -2.308088820e+02 -3.174046728e+02 -3.530461930e+02 1.30 -2.158608916e+02 -3.003424524e+02 -3.350824390e+02 1.32 -2.014490536e+02 -2.848510580e+02 -3.182276079e+02 1.34 -1.877950153e+02 -2.708194156e+02 -3.023081953e+02 1.36 -1.748950376e+02 -2.577179462e+02 -2.870581694e+02 1.38 -1.628028113e+02 -2.448678709e+02 -2.722577638e+02 1.40 -1.516073078e+02 -2.319489644e+02 -2.579511668e+02 1.42 -1.411148027e+02 -2.190850567e+02 -2.442619848e+02 1.44 -1.309513140e+02 -2.065205567e+02 -2.310540762e+02 1.46 -1.209717946e+02 -1.943110529e+02 -2.179665004e+02 1.48 -1.113747719e+02 -1.822990243e+02 -2.049161261e+02 1.50 -1.024166460e+02 -1.703376616e+02 -1.922488133e+02 1.52 -9.408628129e+01 -1.583611831e+02 -1.804343477e+02 1.54 -8.616057354e+01 -1.464293060e+02 -1.696291506e+02 1.56 -7.843909900e+01 -1.347975016e+02 -1.596112417e+02 1.58 -7.092453823e+01 -1.238999405e+02 -1.500679075e+02 1.60 -6.375945535e+01 -1.141131247e+02 -1.408041201e+02 1.62 -5.704067987e+01 -1.054749193e+02 -1.317213090e+02 1.64 -5.073601198e+01 -9.772607057e+01 -1.227764865e+02 1.66 -4.469797154e+01 -9.056835306e+01 -1.139731847e+02 1.68 -3.876416593e+01 -8.380972017e+01 -1.053249495e+02 1.70 -3.285204270e+01 -7.731860451e+01 -9.684903027e+01 1.72 -2.698958643e+01 -7.097493116e+01 -8.858716826e+01 1.74 -2.128814400e+01 -6.466968239e+01 -8.060894970e+01 1.76 -1.593831487e+01 -5.837448969e+01 -7.297538313e+01 1.78 -1.172812813e+01 -5.215303078e+01 -6.573190807e+01 1.80 -8.672255314e+00 -4.612482744e+01 -5.894161292e+01 1.82 -6.497364461e+00 -4.040384564e+01 -5.269917813e+01 1.84 -5.009753869e+00 -3.503560780e+01 -4.705247079e+01 1.86 -4.001951711e+00 -2.997679369e+01 -4.192113694e+01 1.88 -3.345380017e+00 -2.516356915e+01 -3.714017010e+01 1.90 -2.957374803e+00 -2.057707823e+01 -3.256489569e+01 1.92 -2.773684089e+00 -1.627302493e+01 -2.810855568e+01 1.94 -2.736953302e+00 -1.262827234e+01 -2.372954219e+01 1.96 -2.794787421e+00 -9.744242759e+00 -1.939827028e+01 1.98 -2.901991622e+00 -7.541827573e+00 -1.514999495e+01 2.00 -3.027919688e+00 -5.878639396e+00 -1.145980080e+01 2.02 -3.155999830e+00 -4.636741413e+00 -8.422736523e+00 2.04 -3.277311327e+00 -3.747410625e+00 -6.151956173e+00 2.06 -3.394154007e+00 -3.162415255e+00 -4.668508120e+00 2.08 -3.507066127e+00 -2.831237365e+00 -3.780726460e+00 2.10 -3.613638580e+00 -2.696936938e+00 -3.297456305e+00 2.12 -3.710768241e+00 -2.701008244e+00 -3.066684089e+00 2.14 -3.797019068e+00 -2.791610806e+00 -2.987709704e+00 2.16 -3.872756730e+00 -2.929410781e+00 -3.002519606e+00 2.18 -3.938957712e+00 -3.088158562e+00 -3.077468093e+00 2.20 -3.996723742e+00 -3.252721997e+00 -3.188336558e+00 2.22 -4.047185969e+00 -3.412189796e+00 -3.314472205e+00 2.24 -4.091536161e+00 -3.561816634e+00 -3.441612698e+00 2.26 -4.129470805e+00 -3.700186109e+00 -3.558936710e+00 2.28 -4.159441873e+00 -3.826477671e+00 -3.658904714e+00 2.30 -4.178958219e+00 -3.940316497e+00 -3.745135936e+00 2.32 -4.185399966e+00 -4.040459815e+00 -3.828607666e+00 2.34 -4.178225682e+00 -4.125380308e+00 -3.917320203e+00 2.36 -4.158046381e+00 -4.194213366e+00 -4.012094491e+00 2.38 -4.125845220e+00 -4.246940653e+00 -4.108033373e+00 2.40 -4.082754259e+00 -4.284482560e+00 -4.197396189e+00 2.42 -4.030169422e+00 -4.308561011e+00 -4.273262470e+00 2.44 -3.969634428e+00 -4.321134762e+00 -4.331088402e+00 2.46 -3.902828865e+00 -4.323885013e+00 -4.370142673e+00 2.48 -3.831501069e+00 -4.318045786e+00 -4.393166678e+00 2.50 -3.757293334e+00 -4.304491732e+00 -4.404395734e+00 2.52 -3.681528428e+00 -4.283684442e+00 -4.407097710e+00 2.54 -3.605118524e+00 -4.256029417e+00 -4.402868891e+00 2.56 -3.529081025e+00 -4.221910243e+00 -4.392466528e+00 2.58 -3.454936319e+00 -4.181619597e+00 -4.376313159e+00 2.60 -3.384370966e+00 -4.135695042e+00 -4.354334754e+00 2.62 -3.319238395e+00 -4.084729906e+00 -4.326312886e+00 2.64 -3.261574745e+00 -4.029334599e+00 -4.292112440e+00 2.66 -3.213419317e+00 -3.970195662e+00 -4.251620841e+00 2.68 -3.176709464e+00 -3.907970705e+00 -4.204858891e+00 2.70 -3.153158938e+00 -3.843411498e+00 -4.152010341e+00 2.72 -3.144266136e+00 -3.777465628e+00 -4.093417290e+00 2.74 -3.145081805e+00 -3.711227935e+00 -4.029545413e+00 2.76 -3.132034219e+00 -3.645835017e+00 -3.961009158e+00 2.78 -3.078723337e+00 -3.582392245e+00 -3.888844059e+00 2.80 -2.959196582e+00 -3.521717788e+00 -3.814118953e+00 2.82 -2.748831696e+00 -3.464249037e+00 -3.737870776e+00 2.84 -2.427519916e+00 -3.409991924e+00 -3.661070409e+00 2.86 -1.984255012e+00 -3.358748903e+00 -3.584717153e+00 2.88 -1.422185602e+00 -3.310457882e+00 -3.509886570e+00 2.90 -8.914902434e-01 -3.265411382e+00 -3.437750731e+00 2.92 -8.421720130e-01 -3.224136446e+00 -3.369611466e+00 2.94 -7.876482824e-01 -3.187515982e+00 -3.306992166e+00 2.96 -7.290225386e-01 -3.156701578e+00 -3.251592589e+00 2.98 -6.681962860e-01 -3.131687861e+00 -3.205228296e+00 3.00 -6.070934582e-01 -3.106812145e+00 -3.169756615e+00 3.02 -5.474283491e-01 -3.073600618e+00 -3.146953413e+00 3.04 -4.904371624e-01 -3.023046848e+00 -3.138208547e+00 3.06 -4.367720133e-01 -2.946024863e+00 -3.143401797e+00 3.08 -3.865449340e-01 -2.833307400e+00 -3.148510316e+00 3.10 -3.394832372e-01 -2.675423338e+00 -3.130215785e+00 3.12 -2.951660115e-01 -2.462885232e+00 -3.069921233e+00 3.14 -2.533134225e-01 -2.186402018e+00 -2.957133880e+00 3.16 -2.137402459e-01 -1.837375467e+00 -2.789987469e+00 3.18 -1.763153825e-01 -1.408537024e+00 -2.573227021e+00 3.20 -1.409552287e-01 -9.055180642e-01 -2.314225809e+00 3.22 -1.076315341e-01 -6.790628965e-01 -2.019248702e+00 3.24 -7.632697003e-02 -5.880924632e-01 -1.692086958e+00 3.26 -4.699656258e-02 -5.487034245e-01 -1.334770428e+00 3.28 -1.959282132e-02 -5.103792919e-01 -9.543863916e-01 3.30 5.922284851e-03 -4.727711814e-01 -7.134701158e-01 3.32 2.957625938e-02 -4.355546747e-01 -6.658771624e-01 3.34 5.138788656e-02 -3.985154317e-01 -6.190800293e-01 3.36 7.137041327e-02 -3.616113444e-01 -5.730932612e-01 3.38 8.954814708e-02 -3.249952823e-01 -5.279763066e-01 3.40 1.059594687e-01 -2.889637975e-01 -4.838874608e-01 3.42 1.206416372e-01 -2.538382975e-01 -4.409770363e-01 3.44 1.336445443e-01 -2.199467724e-01 -3.993742963e-01 3.46 1.450483740e-01 -1.875701848e-01 -3.591895837e-01 3.48 1.549505442e-01 -1.569022689e-01 -3.205165531e-01 3.50 1.634473101e-01 -1.280370704e-01 -2.834340466e-01 3.52 1.706297750e-01 -1.009769570e-01 -2.480075979e-01 3.54 1.765840830e-01 -7.565276208e-02 -2.142909195e-01 3.56 1.813917127e-01 -5.194958583e-02 -1.823266936e-01 3.58 1.851298608e-01 -2.976417160e-02 -1.521471862e-01 3.60 1.878718015e-01 -9.044294506e-03 -1.237740561e-01 3.62 1.896872946e-01 1.025625542e-02 -9.721764058e-02 3.64 1.906432307e-01 2.818470785e-02 -7.247431482e-02 3.66 1.908043990e-01 4.479737914e-02 -4.952144723e-02 3.68 1.902335144e-01 6.015188233e-02 -2.831714236e-02 3.70 1.889919391e-01 7.430376237e-02 -8.792748420e-03 3.72 1.871509457e-01 8.730640746e-02 9.160522942e-03 3.74 1.847930171e-01 9.921098111e-02 2.568180171e-02 3.76 1.819985130e-01 1.100663903e-01 4.093668799e-02 3.78 1.788386850e-01 1.199193285e-01 5.511135324e-02 3.80 1.753823139e-01 1.288144040e-01 6.840088579e-02 3.82 1.716982439e-01 1.367941554e-01 8.099185637e-02 3.84 1.678555990e-01 1.438992337e-01 9.304164215e-02 3.86 1.639236662e-01 1.501689249e-01 1.046595356e-01 3.88 1.599702258e-01 1.556441090e-01 1.158974194e-01 3.90 1.560429520e-01 1.603658900e-01 1.267449788e-01 3.92 1.521285424e-01 1.643741061e-01 1.371422713e-01 3.94 1.482022735e-01 1.677098825e-01 1.470164361e-01 3.96 1.442399887e-01 1.704176021e-01 1.562839018e-01 3.98 1.402180928e-01 1.725414713e-01 1.648626114e-01 4.00 1.361134981e-01 1.741251518e-01 1.726856711e-01 4.02 1.319036475e-01 1.752119382e-01 1.797089083e-01 4.04 1.275665010e-01 1.758448263e-01 1.859128262e-01 4.06 1.230798712e-01 1.760666192e-01 1.913005735e-01 4.08 1.184172375e-01 1.759200416e-01 1.958935667e-01 4.10 1.135507697e-01 1.754477639e-01 1.997258309e-01 4.12 1.084537971e-01 1.746922509e-01 2.028353766e-01 4.14 1.031017184e-01 1.736786237e-01 2.052428975e-01 4.16 9.747339345e-02 1.724040687e-01 2.069603558e-01 4.18 9.155276124e-02 1.708634110e-01 2.079992328e-01 4.20 8.533194569e-02 1.690529445e-01 2.083727215e-01 4.22 7.881727844e-02 1.669762831e-01 2.081046214e-01 4.24 7.202970200e-02 1.646396194e-01 2.072224073e-01 4.26 6.500710987e-02 1.620493531e-01 2.057538539e-01 4.28 5.780960692e-02 1.592120868e-01 2.037271126e-01 4.30 5.052056822e-02 1.561346370e-01 2.011708914e-01 4.32 4.324744276e-02 1.528240300e-01 1.981144928e-01 4.34 3.612051630e-02 1.492874961e-01 1.945878938e-01 4.36 2.928841497e-02 1.455325992e-01 1.906218745e-01 4.38 2.290943457e-02 1.415672067e-01 1.862479365e-01 4.40 1.713881975e-02 1.373997044e-01 1.814984459e-01 4.42 1.211334903e-02 1.330391333e-01 1.764065762e-01 4.44 7.935307741e-03 1.284954325e-01 1.710062622e-01 4.46 4.659215270e-03 1.237798856e-01 1.653322799e-01 4.48 2.284035504e-03 1.189054947e-01 1.594201351e-01 4.50 7.528377456e-04 1.138876081e-01 1.533060147e-01 4.52 -3.551312388e-05 1.087449327e-01 1.470267861e-01 4.54 -1.848845002e-04 1.035039988e-01 1.406211471e-01 4.56 1.964536333e-04 9.820097300e-02 1.341334394e-01 4.58 9.945163031e-04 9.287803866e-02 1.276092981e-01 4.60 2.100895518e-03 8.758265985e-02 1.210942594e-01 4.62 3.420470461e-03 8.236713146e-02 1.146338171e-01 4.64 4.875269978e-03 7.728714753e-02 1.082732975e-01 4.66 6.404798320e-03 7.239949760e-02 1.020579035e-01 4.68 7.962649580e-03 6.775895028e-02 9.603270627e-02 4.70 9.513613598e-03 6.341456395e-02 9.024256307e-02 4.72 1.103343266e-02 5.940628977e-02 8.473213451e-02 4.74 1.250654569e-02 5.576236640e-02 7.954584518e-02 4.76 1.391663589e-02 5.249734104e-02 7.472651795e-02 4.78 1.522357444e-02 4.959356013e-02 7.028665684e-02 4.80 1.638496223e-02 4.700847507e-02 6.620835647e-02 4.82 1.736961507e-02 4.470512261e-02 6.247205114e-02 4.84 1.815924224e-02 4.264540280e-02 5.905772956e-02 4.86 1.874843185e-02 4.079130120e-02 5.594499773e-02 4.88 1.914300808e-02 3.910733380e-02 5.311291854e-02 4.90 1.935744405e-02 3.756228541e-02 5.054007592e-02 4.92 1.941171979e-02 3.612992220e-02 4.820445431e-02 4.94 1.932842953e-02 3.478903597e-02 4.608343308e-02 4.96 1.912967215e-02 3.352303873e-02 4.415372865e-02 4.98 1.883431446e-02 3.231920759e-02 4.239138425e-02 5.00 1.846058469e-02 3.116782133e-02 4.077173231e-02 5.02 1.802289057e-02 3.006120083e-02 3.926940506e-02 5.04 1.753117519e-02 2.899217362e-02 3.785834982e-02 5.06 1.699278421e-02 2.794715120e-02 3.651190292e-02 5.08 1.641228936e-02 2.690846863e-02 3.520292465e-02 5.10 1.579131854e-02 2.585853143e-02 3.390398026e-02 5.12 1.512890285e-02 2.478013655e-02 3.258764457e-02 5.14 1.442207596e-02 2.365683548e-02 3.122695082e-02 5.16 1.366675398e-02 2.247339152e-02 2.979598203e-02 5.18 1.285854825e-02 2.121632054e-02 2.827060279e-02 5.20 1.199390687e-02 1.987460314e-02 2.662948943e-02 5.22 1.107317640e-02 1.844116935e-02 2.485626053e-02 5.24 1.010302845e-02 1.691682530e-02 2.294503029e-02 5.26 9.093414075e-03 1.530895044e-02 2.089917318e-02 5.28 8.056973948e-03 1.363109340e-02 1.873127398e-02 5.30 7.008989192e-03 1.190347683e-02 1.646432332e-02 5.32 5.967094707e-03 1.015309765e-02 1.413238791e-02 5.34 4.950705387e-03 8.413132764e-03 1.178024250e-02 5.36 3.980129319e-03 6.721584200e-03 9.461801055e-03 5.38 3.075389372e-03 5.118962300e-03 7.236929526e-03 5.40 2.254832496e-03 3.645289098e-03 5.167008265e-03 5.42 1.533664146e-03 2.336495725e-03 3.309295433e-03 5.44 9.225928501e-04 1.220787031e-03 1.710981710e-03 5.46 4.267818609e-04 3.154729882e-04 4.037688631e-04 5.48 4.527650298e-05 -3.751996943e-04 -6.000905803e-04 5.50 -2.289973778e-04 -8.608429059e-04 -1.309605701e-03 5.52 -4.086509254e-04 -1.164162694e-03 -1.754322944e-03 5.54 -5.087940570e-04 -1.314025415e-03 -1.973989889e-03 5.56 -5.432166279e-04 -1.336612517e-03 -2.005106270e-03 5.58 -5.267711335e-04 -1.259730750e-03 -1.889511050e-03 5.60 -4.745789541e-04 -1.113894198e-03 -1.670833223e-03 5.62 -4.008460831e-04 -9.286418362e-04 -1.392954581e-03 5.64 -3.179746582e-04 -7.297479826e-04 -1.094590289e-03 5.66 -2.359928592e-04 -5.378483174e-04 -8.067367112e-04 5.68 -1.622814317e-04 -3.679384473e-04 -5.518831352e-04 5.70 -1.015485091e-04 -2.293462050e-04 -3.440074584e-04 5.72 -5.599186162e-05 -1.260918233e-04 -1.891336568e-04 5.74 -2.559127331e-05 -5.751147737e-05 -8.626629558e-05 5.76 -8.482864559e-06 -1.903864494e-05 -2.855786103e-05 5.78 -1.378284383e-06 -3.089641358e-06 -4.634459123e-06 5.80 -2.443965518e-09 -7.072887932e-09 -1.086724138e-08 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00