# 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 = CrFe3 # 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 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 3.677296236e+04 nan nan 1.02 2.894476928e+04 nan nan 1.04 2.288423472e+04 nan nan 1.06 1.816956147e+04 nan nan 1.08 1.448488217e+04 nan nan 1.10 1.159236812e+04 2.948428588e+04 nan 1.12 9.312008676e+03 2.370767379e+04 3.162168705e+04 1.14 7.506867351e+03 1.913257638e+04 2.552527247e+04 1.16 6.072269002e+03 1.549460306e+04 2.067701451e+04 1.18 4.927823859e+03 1.259066844e+04 1.680648987e+04 1.20 4.011514499e+03 1.026407030e+04 1.370503004e+04 1.22 3.275287428e+03 8.393368008e+03 1.121091306e+04 1.24 2.681752971e+03 6.884049664e+03 9.198271479e+03 1.26 2.201699864e+03 5.662260961e+03 7.568743814e+03 1.28 1.812217541e+03 4.670061915e+03 6.245159828e+03 1.30 1.495268042e+03 3.861822611e+03 5.166742505e+03 1.32 1.236598165e+03 3.201475974e+03 4.285448119e+03 1.34 1.024905481e+03 2.660411922e+03 3.563163087e+03 1.36 8.511961757e+02 2.215855987e+03 2.969545699e+03 1.38 7.082898136e+02 1.849618661e+03 2.480360897e+03 1.40 5.904347745e+02 1.547125520e+03 2.076188228e+03 1.42 4.930100201e+02 1.296661343e+03 1.741415796e+03 1.44 4.122922096e+02 1.088780187e+03 1.463455287e+03 1.46 3.452720688e+02 9.158438769e+02 1.232126686e+03 1.48 2.895103598e+02 7.716584898e+02 1.039173414e+03 1.50 2.430247494e+02 6.511876044e+02 8.778803009e+02 1.52 2.041997310e+02 5.503244332e+02 7.427711928e+02 1.54 1.717151064e+02 4.657114570e+02 6.293683845e+02 1.56 1.444895241e+02 3.945966195e+02 5.340005922e+02 1.58 1.216353980e+02 3.347184367e+02 4.536507322e+02 1.60 1.024224797e+02 2.842144732e+02 3.858332532e+02 1.62 8.624826409e+01 2.415470969e+02 3.284957893e+02 1.64 7.261443370e+01 2.054433937e+02 2.799393338e+02 1.66 6.110821938e+01 1.748475766e+02 2.387545977e+02 1.68 5.138707523e+01 1.488821688e+02 2.037701672e+02 1.70 4.316614969e+01 1.268163966e+02 1.740102964e+02 1.72 3.620785201e+01 1.080405492e+02 1.486606650e+02 1.74 3.031369489e+01 9.204502772e+01 1.270399756e+02 1.76 2.531770335e+01 7.840297135e+01 1.085772935e+02 1.78 2.108087932e+01 6.675595119e+01 9.279338677e+01 1.80 1.748667675e+01 5.680259719e+01 7.928532241e+01 1.82 1.443718648e+01 4.828918124e+01 6.771380656e+01 1.84 1.184981228e+01 4.100161519e+01 5.779273289e+01 1.86 9.654790861e+00 3.475902945e+01 4.928009662e+01 1.88 7.793186844e+00 2.940846696e+01 4.197064771e+01 1.90 6.215197107e+00 2.482042420e+01 3.569034351e+01 1.92 4.878727769e+00 2.088513975e+01 3.029141318e+01 1.94 3.748134877e+00 1.750930170e+01 2.564806986e+01 1.96 2.793227344e+00 1.461330152e+01 2.165312617e+01 1.98 1.988335745e+00 1.212903618e+01 1.821529270e+01 2.00 1.311517163e+00 9.998350183e+00 1.525670779e+01 2.02 7.439839997e-01 8.171571547e+00 1.271072744e+01 2.04 2.696761104e-01 6.606238638e+00 1.052019799e+01 2.06 -1.251224595e-01 5.265912408e+00 8.636134421e+00 2.08 -4.521266129e-01 4.119353105e+00 7.016526625e+00 2.10 -7.213393480e-01 3.139756764e+00 5.625318894e+00 2.12 -9.412946803e-01 2.304086321e+00 4.431434327e+00 2.14 -1.119261817e+00 1.592532143e+00 3.408072214e+00 2.16 -1.261438220e+00 9.880562921e-01 2.532156249e+00 2.18 -1.373188684e+00 4.760068846e-01 1.783810267e+00 2.20 -1.459140197e+00 4.379153347e-02 1.145917450e+00 2.22 -1.523271013e+00 -3.194424633e-01 6.036976683e-01 2.24 -1.569010809e+00 -6.231905227e-01 1.442229586e-01 2.26 -1.599301499e+00 -8.756886311e-01 -2.437462701e-01 2.28 -1.616640104e+00 -1.084049443e+00 -5.699523695e-01 2.30 -1.623140909e+00 -1.254417120e+00 -8.428407125e-01 2.32 -1.620592477e+00 -1.392092925e+00 -1.069725367e+00 2.34 -1.610490121e+00 -1.501642817e+00 -1.256908933e+00 2.36 -1.594104808e+00 -1.587047958e+00 -1.409849579e+00 2.38 -1.572539798e+00 -1.651833954e+00 -1.533295412e+00 2.40 -1.546718158e+00 -1.699066780e+00 -1.631357795e+00 2.42 -1.517400360e+00 -1.731403593e+00 -1.707587572e+00 2.44 -1.485235879e+00 -1.751142624e+00 -1.765041844e+00 2.46 -1.450787314e+00 -1.760265818e+00 -1.806341006e+00 2.48 -1.414559464e+00 -1.760475254e+00 -1.833717434e+00 2.50 -1.377028033e+00 -1.753224199e+00 -1.849057848e+00 2.52 -1.338605749e+00 -1.739743584e+00 -1.854026230e+00 2.54 -1.299648181e+00 -1.721064494e+00 -1.850191752e+00 2.56 -1.260461081e+00 -1.698037402e+00 -1.838936776e+00 2.58 -1.221306590e+00 -1.671382515e+00 -1.821466135e+00 2.60 -1.182405528e+00 -1.641753656e+00 -1.798822771e+00 2.62 -1.143939801e+00 -1.609692258e+00 -1.771902283e+00 2.64 -1.106062053e+00 -1.575648859e+00 -1.741480841e+00 2.66 -1.068899406e+00 -1.540060110e+00 -1.708230294e+00 2.68 -1.032555933e+00 -1.503323148e+00 -1.672729877e+00 2.70 -9.971146690e-01 -1.465778281e+00 -1.635476379e+00 2.72 -9.626392246e-01 -1.427700493e+00 -1.596904400e+00 2.74 -9.291750517e-01 -1.389309917e+00 -1.557406115e+00 2.76 -8.967502829e-01 -1.350793562e+00 -1.517321777e+00 2.78 -8.653705312e-01 -1.312310124e+00 -1.476943361e+00 2.80 -8.350180641e-01 -1.273993541e+00 -1.436519400e+00 2.82 -8.056612881e-01 -1.235956010e+00 -1.396259094e+00 2.84 -7.772632898e-01 -1.198290527e+00 -1.356335782e+00 2.86 -7.497895389e-01 -1.161073033e+00 -1.316889864e+00 2.88 -7.231953511e-01 -1.124369110e+00 -1.278031236e+00 2.90 -6.974288296e-01 -1.088246361e+00 -1.239841298e+00 2.92 -6.724590214e-01 -1.052765947e+00 -1.202374603e+00 2.94 -6.482598809e-01 -1.017981366e+00 -1.165660168e+00 2.96 -6.248034584e-01 -9.839394148e-01 -1.129703465e+00 2.98 -6.020682068e-01 -9.506809757e-01 -1.094520716e+00 3.00 -5.800419154e-01 -9.182416407e-01 -1.060145833e+00 3.02 -5.587127055e-01 -8.866521941e-01 -1.026593629e+00 3.04 -5.380695678e-01 -8.559389732e-01 -9.938730266e-01 3.06 -5.181023493e-01 -8.261241211e-01 -9.619890231e-01 3.08 -4.988015981e-01 -7.972257437e-01 -9.309432043e-01 3.10 -4.801583796e-01 -7.692579856e-01 -9.007341376e-01 3.12 -4.621640685e-01 -7.422310313e-01 -8.713576650e-01 3.14 -4.448101194e-01 -7.161510438e-01 -8.428071081e-01 3.16 -4.280878185e-01 -6.910199906e-01 -8.150733934e-01 3.18 -4.119880196e-01 -6.668318083e-01 -7.881451095e-01 3.20 -3.965008661e-01 -6.435705936e-01 -7.620085030e-01 3.22 -3.816155005e-01 -6.212165445e-01 -7.366474215e-01 3.24 -3.673197638e-01 -5.997462130e-01 -7.120432089e-01 3.26 -3.535998859e-01 -5.791321248e-01 -6.881745595e-01 3.28 -3.404401677e-01 -5.593423732e-01 -6.650173361e-01 3.30 -3.278226567e-01 -5.403401888e-01 -6.425443553e-01 3.32 -3.157291707e-01 -5.220866286e-01 -6.207298515e-01 3.34 -3.041487082e-01 -5.045504360e-01 -5.995647014e-01 3.36 -2.930712974e-01 -4.876998092e-01 -5.790445115e-01 3.38 -2.824855759e-01 -4.714991342e-01 -5.591651532e-01 3.40 -2.723785531e-01 -4.559086214e-01 -5.399226562e-01 3.42 -2.627353713e-01 -4.408839327e-01 -5.213130861e-01 3.44 -2.535390641e-01 -4.263757990e-01 -5.033324097e-01 3.46 -2.447703129e-01 -4.123320070e-01 -4.859763487e-01 3.48 -2.364072019e-01 -3.987239368e-01 -4.692402228e-01 3.50 -2.284249722e-01 -3.855407263e-01 -4.531187843e-01 3.52 -2.207957739e-01 -3.727725608e-01 -4.376060450e-01 3.54 -2.134892712e-01 -3.604103103e-01 -4.226950959e-01 3.56 -2.064844601e-01 -3.484454644e-01 -4.083779214e-01 3.58 -1.997683401e-01 -3.368700629e-01 -3.946452082e-01 3.60 -1.933273537e-01 -3.256766240e-01 -3.814861492e-01 3.62 -1.871470714e-01 -3.148580697e-01 -3.688882440e-01 3.64 -1.812120987e-01 -3.044076489e-01 -3.568370961e-01 3.66 -1.755059833e-01 -2.943188584e-01 -3.453157581e-01 3.68 -1.700125840e-01 -2.845853625e-01 -3.343028163e-01 3.70 -1.647217509e-01 -2.752009115e-01 -3.237739886e-01 3.72 -1.596252298e-01 -2.661592583e-01 -3.137026645e-01 3.74 -1.547147756e-01 -2.574540744e-01 -3.040596740e-01 3.76 -1.499821236e-01 -2.490788653e-01 -2.948130552e-01 3.78 -1.454189626e-01 -2.410268847e-01 -2.859278204e-01 3.80 -1.410169072e-01 -2.332910489e-01 -2.773657205e-01 3.82 -1.367675240e-01 -2.258638495e-01 -2.690856482e-01 3.84 -1.326636795e-01 -2.187372677e-01 -2.610600002e-01 3.86 -1.286998383e-01 -2.119026861e-01 -2.532783555e-01 3.88 -1.248707510e-01 -2.053508020e-01 -2.457317197e-01 3.90 -1.211713760e-01 -1.990715402e-01 -2.384116583e-01 3.92 -1.175968715e-01 -1.930539651e-01 -2.313102708e-01 3.94 -1.141425876e-01 -1.872861932e-01 -2.244201649e-01 3.96 -1.108040583e-01 -1.817553061e-01 -2.177344310e-01 3.98 -1.075769950e-01 -1.764472629e-01 -2.112466153e-01 4.00 -1.044572783e-01 -1.713468125e-01 -2.049506942e-01 4.02 -1.014409523e-01 -1.664374069e-01 -1.988410475e-01 4.04 -9.852421696e-02 -1.617011140e-01 -1.929124324e-01 4.06 -9.570342268e-02 -1.571204888e-01 -1.871599572e-01 4.08 -9.297506359e-02 -1.526871169e-01 -1.815790550e-01 4.10 -9.033577191e-02 -1.483958135e-01 -1.761654572e-01 4.12 -8.778231233e-02 -1.442415865e-01 -1.709151682e-01 4.14 -8.531157655e-02 -1.402196282e-01 -1.658244384e-01 4.16 -8.292057812e-02 -1.363253084e-01 -1.608897394e-01 4.18 -8.060644740e-02 -1.325541680e-01 -1.561077373e-01 4.20 -7.836642682e-02 -1.289019133e-01 -1.514752680e-01 4.22 -7.619770555e-02 -1.253644090e-01 -1.469893109e-01 4.24 -7.409624109e-02 -1.219376731e-01 -1.426469642e-01 4.26 -7.205758028e-02 -1.186178707e-01 -1.384454198e-01 4.28 -7.007759176e-02 -1.154013088e-01 -1.343819378e-01 4.30 -6.815245988e-02 -1.122844308e-01 -1.304538222e-01 4.32 -6.627867267e-02 -1.092638115e-01 -1.266583959e-01 4.34 -6.445301007e-02 -1.063361520e-01 -1.229929765e-01 4.36 -6.267253207e-02 -1.034982750e-01 -1.194548518e-01 4.38 -6.093456710e-02 -1.007471201e-01 -1.160412557e-01 4.40 -5.923670044e-02 -9.807973939e-02 -1.127493440e-01 4.42 -5.757676268e-02 -9.549329333e-02 -1.095761708e-01 4.44 -5.595281837e-02 -9.298504631e-02 -1.065186646e-01 4.46 -5.436315461e-02 -9.055236288e-02 -1.035736049e-01 4.48 -5.280626988e-02 -8.819239091e-02 -1.007375986e-01 4.50 -5.128086276e-02 -8.590117693e-02 -9.800705687e-02 4.52 -4.978582090e-02 -8.367471323e-02 -9.537817193e-02 4.54 -4.832020994e-02 -8.150926065e-02 -9.284689414e-02 4.56 -4.688326250e-02 -7.940133916e-02 -9.040890906e-02 4.58 -4.547436733e-02 -7.734771862e-02 -8.805961474e-02 4.60 -4.409305839e-02 -7.534540955e-02 -8.579409911e-02 4.62 -4.273891177e-02 -7.339165402e-02 -8.360711745e-02 4.64 -4.141065577e-02 -7.148391664e-02 -8.149307007e-02 4.66 -4.010665024e-02 -6.961987553e-02 -7.944598000e-02 4.68 -3.882551056e-02 -6.779741350e-02 -7.745969993e-02 4.70 -3.756610112e-02 -6.601460915e-02 -7.553053813e-02 4.72 -3.632751958e-02 -6.426972821e-02 -7.365662522e-02 4.74 -3.510908116e-02 -6.256121475e-02 -7.183618907e-02 4.76 -3.391030290e-02 -6.088768264e-02 -7.006751963e-02 4.78 -3.273088799e-02 -5.924790693e-02 -6.834896668e-02 4.80 -3.157071009e-02 -5.764081536e-02 -6.667893756e-02 4.82 -3.042979761e-02 -5.606547992e-02 -6.505589504e-02 4.84 -2.930831809e-02 -5.452110846e-02 -6.347835527e-02 4.86 -2.820656251e-02 -5.300703631e-02 -6.194488577e-02 4.88 -2.712492969e-02 -5.152271804e-02 -6.045410357e-02 4.90 -2.606391057e-02 -5.006771918e-02 -5.900467334e-02 4.92 -2.502407269e-02 -4.864170806e-02 -5.759530565e-02 4.94 -2.400604447e-02 -4.724444760e-02 -5.622475526e-02 4.96 -2.301049965e-02 -4.587578729e-02 -5.489181951e-02 4.98 -2.203814169e-02 -4.453565503e-02 -5.359533676e-02 5.00 -2.108968814e-02 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