# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-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 2024-01-04 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 6.817708649e+03 nan 0.70 nan nan nan nan nan nan nan nan 6.131536988e+03 nan 0.72 nan nan nan nan nan nan nan nan 5.523857969e+03 nan 0.74 nan nan nan nan nan 4.263641842e+03 nan nan 4.984057750e+03 nan 0.76 nan nan nan nan nan 3.847414638e+03 nan nan 4.503205996e+03 nan 0.78 nan nan nan nan nan 3.476116754e+03 nan nan 4.073888187e+03 nan 0.80 nan nan nan nan nan 3.144038059e+03 nan nan 3.689908138e+03 nan 0.82 nan nan nan nan nan 2.845964201e+03 nan nan 3.345732914e+03 nan 0.84 nan nan nan 6.727836044e+03 6.727396075e+03 2.577485231e+03 nan nan 3.036794687e+03 4.411373499e+03 0.86 nan 3.990719366e+03 nan 6.170416263e+03 6.169785859e+03 2.334878216e+03 4.084931099e+03 nan 2.758752449e+03 4.026454658e+03 0.88 nan 3.646788528e+03 nan 5.666531601e+03 5.665911862e+03 2.115121821e+03 3.732512272e+03 nan 2.507872902e+03 3.678678185e+03 0.90 nan 3.334490272e+03 nan 5.209802674e+03 5.209343642e+03 1.915874552e+03 3.413158960e+03 nan 2.280788046e+03 3.364267062e+03 0.92 nan 3.050631893e+03 nan 4.794676094e+03 4.794504068e+03 1.734977069e+03 3.123522444e+03 nan 2.074605120e+03 3.079693380e+03 0.94 nan 2.792166999e+03 nan 4.416393220e+03 4.416596644e+03 1.570494669e+03 2.860575602e+03 nan 1.886934187e+03 2.821501708e+03 0.96 4.070677081e+03 2.556678056e+03 3.645268767e+03 4.071159497e+03 4.071702023e+03 1.420598419e+03 2.621336217e+03 3.769988575e+03 1.715717283e+03 2.586776638e+03 0.98 3.754919960e+03 2.341911195e+03 3.357374130e+03 3.755595661e+03 3.756368948e+03 1.283706343e+03 2.403473726e+03 3.473917486e+03 1.559235204e+03 2.372781529e+03 1.00 3.465784493e+03 2.145779210e+03 3.093436962e+03 3.466533194e+03 3.467373301e+03 1.158517403e+03 2.204644090e+03 3.203181094e+03 1.415904511e+03 2.176926687e+03 1.02 3.200623813e+03 1.966342179e+03 2.851229581e+03 3.201300179e+03 3.202023345e+03 1.043960479e+03 2.022852389e+03 2.954928692e+03 1.284361073e+03 1.997203100e+03 1.04 2.957424946e+03 1.801878290e+03 2.628960391e+03 2.957903828e+03 2.958359634e+03 9.391454706e+02 1.856339002e+03 2.727110547e+03 1.163521662e+03 1.832102157e+03 1.06 2.733799602e+03 1.650776716e+03 2.424686839e+03 2.734000944e+03 2.734127176e+03 8.430933097e+02 1.703308136e+03 2.517733742e+03 1.052323914e+03 1.680006631e+03 1.08 2.527862165e+03 1.511702240e+03 2.236927549e+03 2.527766748e+03 2.527579683e+03 7.550621847e+02 1.562324263e+03 2.325044864e+03 9.498896065e+02 1.539572824e+03 1.10 2.337913841e+03 1.383546288e+03 2.064145956e+03 2.337537212e+03 2.337088791e+03 6.743227065e+02 1.432126510e+03 2.147441036e+03 8.554534112e+02 1.409637436e+03 1.12 2.162576434e+03 1.265288194e+03 1.905097171e+03 2.161962645e+03 2.161334638e+03 6.003003334e+02 1.311609329e+03 1.983546699e+03 7.683274597e+02 1.289325808e+03 1.14 2.000574819e+03 1.156075659e+03 1.758590481e+03 1.999798493e+03 1.999084582e+03 5.324363440e+02 1.199833624e+03 1.832117065e+03 6.879070713e+02 1.177847108e+03 1.16 1.850676154e+03 1.055063217e+03 1.623467928e+03 1.849862314e+03 1.849162126e+03 4.701955449e+02 1.095983012e+03 1.691959930e+03 6.136417420e+02 1.074521254e+03 1.18 1.711751120e+03 9.615402050e+02 1.498594434e+03 1.711061384e+03 1.710471002e+03 4.130678584e+02 9.993863203e+02 1.562075726e+03 5.450366899e+02 9.787217594e+02 1.20 1.582850726e+03 8.748592903e+02 1.382898901e+03 1.582410084e+03 1.582010727e+03 3.605808165e+02 9.094857555e+02 1.441513155e+03 4.816371750e+02 8.898611211e+02 1.22 1.463007762e+03 7.943940249e+02 1.275377078e+03 1.462896839e+03 1.462765258e+03 3.122743523e+02 8.257756184e+02 1.329543278e+03 4.230201583e+02 8.073386324e+02 1.24 1.351555664e+03 7.195947336e+02 1.175160744e+03 1.351775140e+03 1.351928715e+03 2.677108118e+02 7.477987418e+02 1.225488811e+03 3.687792741e+02 7.306756676e+02 1.26 1.247869639e+03 6.499441503e+02 1.081541347e+03 1.248344691e+03 1.248735712e+03 2.265098076e+02 6.751651530e+02 1.128715096e+03 3.185475868e+02 6.594292060e+02 1.28 1.151353097e+03 5.849572634e+02 9.938733207e+02 1.151968089e+03 1.152502858e+03 1.882767848e+02 6.074996404e+02 1.038628386e+03 2.719742076e+02 5.931969316e+02 1.30 1.061446506e+03 5.241882810e+02 9.117615950e+02 1.062089492e+03 1.062674803e+03 1.545869411e+02 5.444782624e+02 9.546626125e+02 2.287801928e+02 5.316134604e+02 1.32 9.775965599e+02 4.672734608e+02 8.348511998e+02 9.781735616e+02 9.787324679e+02 1.276416210e+02 4.857794929e+02 8.762620374e+02 1.887000228e+02 4.743166974e+02 1.34 8.992531758e+02 4.139013395e+02 7.628081537e+02 8.997040626e+02 9.001782089e+02 1.060147898e+02 4.310929975e+02 8.028882591e+02 1.521897264e+02 4.209448874e+02 1.36 8.258970492e+02 3.638019500e+02 6.953112932e+02 8.261922098e+02 8.265414504e+02 8.854895753e+01 3.801251028e+02 7.340613080e+02 1.228227458e+02 3.711644942e+02 1.38 7.570440458e+02 3.167484885e+02 6.320468391e+02 7.571820623e+02 7.573905229e+02 7.435119968e+01 3.325946414e+02 6.693749523e+02 9.967332889e+01 3.246749568e+02 1.40 6.922469689e+02 2.725497116e+02 5.727062809e+02 6.922584724e+02 6.923382050e+02 6.273164245e+01 2.882393550e+02 6.084947700e+02 8.131079393e+01 2.812041618e+02 1.42 6.311771666e+02 2.310423700e+02 5.169934708e+02 6.311082810e+02 6.310851902e+02 5.315751750e+01 2.468196562e+02 5.511839379e+02 6.667221798e+01 2.405276436e+02 1.44 5.736234485e+02 1.920824562e+02 4.646484382e+02 5.735087608e+02 5.734072605e+02 4.521905744e+01 2.080772932e+02 4.972380050e+02 5.493427709e+01 2.024800131e+02 1.46 5.194022353e+02 1.555383028e+02 4.154207113e+02 5.192599059e+02 5.191013697e+02 3.859678618e+01 1.718214570e+02 4.464645935e+02 4.546320194e+01 1.669237778e+02 1.48 4.682930078e+02 1.241397717e+02 3.690607425e+02 4.681314259e+02 4.679360968e+02 3.303980324e+01 1.391456638e+02 3.986503121e+02 3.777093186e+01 1.357826838e+02 1.50 4.201204884e+02 9.922573446e+01 3.253579539e+02 4.199505720e+02 4.197403960e+02 2.835358236e+01 1.128705303e+02 3.536172645e+02 3.148265847e+01 1.108580512e+02 1.52 3.747074077e+02 7.944044740e+01 2.841576595e+02 3.745433961e+02 3.743417597e+02 2.438917405e+01 9.185822838e+01 3.111910469e+02 2.630968494e+01 9.085448955e+01 1.54 3.318855977e+02 6.371368414e+01 2.453142964e+02 3.317403044e+02 3.315673583e+02 2.102345260e+01 7.500730962e+01 2.712034127e+02 2.202818644e+01 7.474288969e+01 1.56 2.914971336e+02 5.120005412e+01 2.086883914e+02 2.913795247e+02 2.912498844e+02 1.815281601e+01 6.144760592e+01 2.335008510e+02 1.846192039e+01 6.171493964e+01 1.58 2.533868793e+02 4.122911999e+01 1.741438138e+02 2.533050379e+02 2.532276718e+02 1.569048164e+01 5.049303066e+01 1.979417434e+02 1.547193467e+01 5.113457136e+01 1.60 2.174027236e+02 3.327120975e+01 1.420494603e+02 2.173674538e+02 2.173461644e+02 1.356466632e+01 4.160339911e+01 1.644002702e+02 1.294998300e+01 4.250131671e+01 1.62 1.834213860e+02 2.690278470e+01 1.154719877e+02 1.834396351e+02 1.834729439e+02 1.172168730e+01 3.435421292e+01 1.339984669e+02 1.081034597e+01 3.542150195e+01 1.64 1.513855256e+02 2.178558460e+01 9.396771397e+01 1.514539380e+02 1.515330766e+02 1.011979662e+01 2.841751421e+01 1.092420280e+02 8.983745388e+00 2.958539807e+01 1.66 1.238226323e+02 1.765616359e+01 7.655133635e+01 1.239203583e+02 1.240223832e+02 8.724819396e+00 2.351303015e+01 8.918959262e+01 7.416487255e+00 2.474915150e+01 1.68 1.014143283e+02 1.431631707e+01 6.243260516e+01 1.015207191e+02 1.016280359e+02 7.508605743e+00 1.944147829e+01 7.292691776e+01 6.070420240e+00 2.071892611e+01 1.70 8.317526152e+01 1.157482003e+01 5.097778174e+01 8.327540894e+01 8.337561369e+01 6.448049001e+00 1.604512168e+01 5.971296234e+01 4.899332314e+00 1.733803241e+01 1.72 6.830638134e+01 9.316222979e+00 4.167705256e+01 6.839178757e+01 6.847719379e+01 5.524091643e+00 1.319898882e+01 4.895361098e+01 3.883199172e+00 1.448103959e+01 1.74 5.616438751e+01 7.443039926e+00 3.411768369e+01 5.623151347e+01 5.629863944e+01 4.721043128e+00 1.080330386e+01 4.017123426e+01 3.002099382e+00 1.204925522e+01 1.76 4.622747397e+01 5.878794918e+00 2.796622489e+01 4.627641942e+01 4.632536488e+01 4.025978741e+00 8.778426308e+00 3.298338284e+01 2.239827429e+00 9.967131439e+00 1.78 3.807596911e+01 4.563967191e+00 2.296174706e+01 3.810893776e+01 3.814190641e+01 3.426304924e+00 7.059749507e+00 2.708550157e+01 1.582462128e+00 8.175851189e+00 1.80 3.137450327e+01 3.452318930e+00 1.885582521e+01 3.139474614e+01 3.141498901e+01 2.907358139e+00 5.594637836e+00 2.223217286e+01 1.016242007e+00 6.629438551e+00 1.82 2.585127409e+01 2.507442071e+00 1.547983728e+01 2.586244058e+01 2.587360708e+01 2.455408040e+00 4.340559971e+00 1.822605924e+01 5.288692039e-01 5.290594808e+00 1.84 2.128623423e+01 1.709841049e+00 1.268992241e+01 2.129166044e+01 2.129708664e+01 2.057917616e+00 3.263013497e+00 1.490821215e+01 1.095138731e-01 4.129043540e+00 1.86 1.750142029e+01 1.010432771e+00 1.036982797e+01 1.750371042e+01 1.750600054e+01 1.703292597e+00 2.333976318e+00 1.215050811e+01 -2.514407568e-01 3.120099843e+00 1.88 1.435272209e+01 4.020345142e-01 8.427040146e+00 1.435375682e+01 1.435479156e+01 1.382558736e+00 1.531554498e+00 9.849706538e+00 -5.620774070e-01 2.243244247e+00 1.90 1.172402597e+01 -1.292427464e-01 6.790614007e+00 1.172513311e+01 1.172624024e+01 1.091419894e+00 8.386655109e-01 7.922968266e+00 -8.277088302e-01 1.481584221e+00 1.92 9.522038475e+00 -5.948651202e-01 5.404227014e+00 9.523933405e+00 9.525828335e+00 8.266836742e-01 2.412403946e-01 6.303734515e+00 -1.052564355e+00 8.210356674e-01 1.94 7.671145296e+00 -1.004410818e+00 4.222812809e+00 7.674086100e+00 7.677026903e+00 5.856256437e-01 -2.693822818e-01 4.937971708e+00 -1.240932375e+00 2.498667976e-01 1.96 6.110033892e+00 -1.365998671e+00 3.210276312e+00 6.113972651e+00 6.117911411e+00 3.659075416e-01 -7.117216974e-01 3.781653175e+00 -1.398304681e+00 -2.416759444e-01 1.98 4.789055618e+00 -1.686717611e+00 2.337656168e+00 4.793750161e+00 4.798444704e+00 1.655115135e-01 -1.090060867e+00 2.799157244e+00 -1.530265562e+00 -6.617044478e-01 2.00 3.668050870e+00 -1.973004358e+00 1.581652986e+00 3.673146053e+00 3.678241236e+00 -1.731173391e-02 -1.412456039e+00 1.973121583e+00 -1.641918449e+00 -1.016970246e+00 2.02 2.714561803e+00 -2.229105910e+00 9.234529901e-01 2.719647623e+00 2.724733443e+00 -1.840874587e-01 -1.686586386e+00 1.247639506e+00 -1.737202679e+00 -1.313098890e+00 2.04 1.902268366e+00 -2.457787765e+00 3.477911317e-01 1.906920453e+00 1.911572540e+00 -3.361514916e-01 -1.919507377e+00 6.194763784e-01 -1.819621072e+00 -1.554984629e+00 2.06 1.226597494e+00 -2.659189527e+00 -1.458684376e-01 1.230404551e+00 1.234211607e+00 -4.687152557e-01 -2.111773162e+00 8.028683716e-02 -1.886771362e+00 -1.740170837e+00 2.08 6.194113661e-01 -2.841543535e+00 -6.004196232e-01 6.220120468e-01 6.246127276e-01 -5.991113101e-01 -2.285661610e+00 -3.984182868e-01 -1.951751264e+00 -1.900536952e+00 2.10 8.801089975e-02 -3.003897097e+00 -1.008967107e+00 8.914873795e-02 9.028657615e-02 -7.204315354e-01 -2.437610277e+00 -8.190711971e-01 -2.009417118e+00 -2.031375422e+00 2.12 -3.790364716e-01 -3.147812324e+00 -1.377646060e+00 -3.794946190e-01 -3.799527664e-01 -8.327645722e-01 -2.569231506e+00 -1.189633733e+00 -2.059851868e+00 -2.138232645e+00 2.14 -7.914753634e-01 -3.274816107e+00 -1.710531503e+00 -7.935086058e-01 -7.955418481e-01 -9.362063743e-01 -2.681866993e+00 -1.516955434e+00 -2.103133980e+00 -2.226519660e+00 2.16 -1.157488114e+00 -3.386398296e+00 -2.010222670e+00 -1.160912518e+00 -1.164336922e+00 -1.030870497e+00 -2.776756784e+00 -1.806869756e+00 -2.139377460e+00 -2.301096981e+00 2.18 -1.482852965e+00 -3.484234026e+00 -2.279075105e+00 -1.487384916e+00 -1.491916867e+00 -1.117011699e+00 -2.855085052e+00 -2.063641707e+00 -2.168717540e+00 -2.364060658e+00 2.20 -1.771985309e+00 -3.569496256e+00 -2.519257652e+00 -1.777291139e+00 -1.782596969e+00 -1.194990408e+00 -2.917976483e+00 -2.290663075e+00 -2.191319420e+00 -2.416382032e+00 2.22 -2.028645337e+00 -3.642036677e+00 -2.732770550e+00 -2.034374256e+00 -2.040103174e+00 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