# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Terentyev-D--Fe-Ni-Cr # implementation = 2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Fe # 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 2.077004692e+03 nan 0.70 nan nan nan nan nan nan nan nan 1.838115123e+03 nan 0.72 nan nan nan nan nan 1.437501897e+03 nan nan 1.629995648e+03 nan 0.74 nan nan nan nan nan 1.279092418e+03 nan nan 1.448329086e+03 nan 0.76 nan nan nan nan nan 1.140331506e+03 nan nan 1.289443009e+03 nan 0.78 nan nan nan nan nan 1.018816858e+03 nan nan 1.150068217e+03 nan 0.80 nan nan nan nan nan 9.123489869e+02 nan nan 1.027419300e+03 nan 0.82 nan nan nan 2.179325427e+03 2.179272291e+03 8.189176913e+02 nan nan 9.193179367e+02 1.374516959e+03 0.84 nan 1.192567274e+03 nan 1.966568585e+03 1.966455786e+03 7.365931642e+02 1.242815687e+03 nan 8.239908111e+02 1.235874168e+03 0.86 nan 1.073224715e+03 nan 1.777456347e+03 1.777352938e+03 6.636697588e+02 1.118209307e+03 nan 7.398397567e+02 1.112571028e+03 0.88 nan 9.672117745e+02 nan 1.609021713e+03 1.609003501e+03 5.987578418e+02 1.007295596e+03 nan 6.654098265e+02 1.002777579e+03 0.90 nan 8.727623740e+02 nan 1.458617295e+03 1.458722359e+03 5.406565882e+02 9.084989366e+02 nan 5.994687291e+02 9.050838660e+02 0.92 nan 7.883659629e+02 nan 1.323990510e+03 1.324204873e+03 4.885298112e+02 8.205160325e+02 nan 5.409347794e+02 8.181432310e+02 0.94 1.202718489e+03 7.126665042e+02 1.059730357e+03 1.203163649e+03 1.203453880e+03 4.417486532e+02 7.421448513e+02 1.101405606e+03 4.888352948e+02 7.406679265e+02 0.96 1.094081678e+03 6.446663492e+02 9.624423464e+02 1.094404926e+03 1.094738759e+03 3.997667746e+02 6.722642176e+02 1.000918643e+03 4.422984450e+02 6.714728926e+02 0.98 9.961901922e+02 5.835850184e+02 8.750861015e+02 9.963686674e+02 9.966753661e+02 3.621069120e+02 6.098271630e+02 9.104810733e+02 4.006180482e+02 6.096064096e+02 1.00 9.078896672e+02 5.287429074e+02 7.964942045e+02 9.079211354e+02 9.081193970e+02 3.282793648e+02 5.539055435e+02 8.290139847e+02 3.632318695e+02 5.542512829e+02 1.02 8.281549860e+02 4.795014321e+02 7.256102568e+02 8.280648756e+02 8.281153068e+02 2.978107709e+02 5.037255257e+02 7.555384640e+02 3.296401194e+02 5.045928871e+02 1.04 7.560907471e+02 4.352679777e+02 6.615713133e+02 7.559354596e+02 7.558455166e+02 2.702997029e+02 4.586457561e+02 6.892144348e+02 2.994004900e+02 4.598551748e+02 1.06 6.909472341e+02 3.954869285e+02 6.036490450e+02 6.907620014e+02 6.905705223e+02 2.453942636e+02 4.180880973e+02 6.293241727e+02 2.721174915e+02 4.194889407e+02 1.08 6.319965839e+02 3.596561635e+02 5.512162262e+02 6.318301949e+02 6.315999207e+02 2.227909240e+02 3.815288125e+02 5.751890644e+02 2.474358738e+02 3.830176166e+02 1.10 5.786140310e+02 3.273481975e+02 5.037246963e+02 5.785004918e+02 5.782852505e+02 2.022544492e+02 3.485055140e+02 5.261899719e+02 2.250495599e+02 3.500478279e+02 1.12 5.302318032e+02 2.981682832e+02 4.606670703e+02 5.301620775e+02 5.299904145e+02 1.836142842e+02 3.186123484e+02 4.817453676e+02 2.047007955e+02 3.202255146e+02 1.14 4.862528006e+02 2.717598654e+02 4.215793692e+02 4.862132990e+02 4.861080610e+02 1.667138321e+02 2.914820266e+02 4.413200338e+02 1.861463447e+02 2.931550752e+02 1.16 4.461811220e+02 2.478555532e+02 3.860855348e+02 4.461725317e+02 4.461452230e+02 1.514233352e+02 2.668015373e+02 4.044884858e+02 1.692056839e+02 2.685194924e+02 1.18 4.096113326e+02 2.262504981e+02 3.538597910e+02 4.096420433e+02 4.096901793e+02 1.376233976e+02 2.443005144e+02 3.709031734e+02 1.537388215e+02 2.460366725e+02 1.20 3.762139834e+02 2.067666607e+02 3.245973940e+02 3.762787724e+02 3.763866770e+02 1.251905539e+02 2.237344679e+02 3.402629783e+02 1.396258420e+02 2.254566170e+02 1.22 3.456707020e+02 1.892287335e+02 2.980221527e+02 3.457655348e+02 3.459162869e+02 1.140022008e+02 2.048979447e+02 3.122931187e+02 1.267743397e+02 2.065462339e+02 1.24 3.177267768e+02 1.734442427e+02 2.738737470e+02 3.178438437e+02 3.180141495e+02 1.039371981e+02 1.876316036e+02 2.867819695e+02 1.150969563e+02 1.891171287e+02 1.26 2.922049449e+02 1.591909086e+02 2.519083935e+02 2.923197050e+02 2.924795647e+02 9.487535911e+01 1.717950295e+02 2.635418962e+02 1.044940480e+02 1.730309589e+02 1.28 2.689064001e+02 1.462587752e+02 2.318963267e+02 2.690010861e+02 2.691264205e+02 8.669013761e+01 1.572715650e+02 2.423711245e+02 9.486856290e+01 1.581799044e+02 1.30 2.476373329e+02 1.344684374e+02 2.136225735e+02 2.477032913e+02 2.477760823e+02 7.925515354e+01 1.439506577e+02 2.230846649e+02 8.612377495e+01 1.444858920e+02 1.32 2.282331383e+02 1.236607046e+02 1.969012746e+02 2.282583302e+02 2.282650225e+02 7.247896645e+01 1.317315808e+02 2.055209325e+02 7.817330151e+01 1.318946531e+02 1.34 2.105303681e+02 1.136956699e+02 1.815932200e+02 2.105069861e+02 2.104464853e+02 6.630251678e+01 1.205233119e+02 1.895229561e+02 7.095014820e+01 1.203501997e+02 1.36 1.943686683e+02 1.044609401e+02 1.675751674e+02 1.942967838e+02 1.941810794e+02 6.067552168e+01 1.102396420e+02 1.749290359e+02 6.439561942e+01 1.097958219e+02 1.38 1.796008434e+02 9.587617402e+01 1.547356863e+02 1.794884938e+02 1.793380606e+02 5.555490785e+01 1.008013200e+02 1.615859241e+02 5.845195787e+01 1.001644530e+02 1.40 1.660965797e+02 8.787925875e+01 1.429730048e+02 1.659573723e+02 1.657951716e+02 5.090667507e+01 9.212880288e+01 1.493500513e+02 5.305686013e+01 9.139597543e+01 1.42 1.537192455e+02 8.041591780e+01 1.321870523e+02 1.535725872e+02 1.534219679e+02 4.669647353e+01 8.415249776e+01 1.380903615e+02 4.815134875e+01 8.342923584e+01 1.44 1.423317337e+02 7.345130409e+01 1.222844185e+02 1.422017382e+02 1.420845729e+02 4.289154296e+01 7.681421766e+01 1.276908904e+02 4.368753933e+01 7.619908147e+01 1.46 1.318039762e+02 6.696440088e+01 1.131760156e+02 1.317181310e+02 1.316538809e+02 3.945777961e+01 7.005908950e+01 1.180654311e+02 3.962358488e+01 6.963860861e+01 1.48 1.220540969e+02 6.093427062e+01 1.047624105e+02 1.220310198e+02 1.220293915e+02 3.635033903e+01 6.384402106e+01 1.091549213e+02 3.592403966e+01 6.368652380e+01 1.50 1.130230611e+02 5.533802496e+01 9.694159823e+01 1.130667917e+02 1.131259703e+02 3.351870033e+01 5.813472314e+01 1.009032718e+02 3.255613580e+01 5.827822703e+01 1.52 1.046482640e+02 5.014750187e+01 8.962619339e+01 1.047545330e+02 1.048676162e+02 3.091358821e+01 5.289926210e+01 9.325743705e+01 2.948921064e+01 5.335002155e+01 1.54 9.687680992e+01 4.533444334e+01 8.273863946e+01 9.703415645e+01 9.719072005e+01 2.848822971e+01 4.810347342e+01 8.616907265e+01 2.669075160e+01 4.884816065e+01 1.56 8.966797709e+01 4.087205297e+01 7.622975561e+01 8.985771486e+01 9.004272923e+01 2.621091772e+01 4.371551216e+01 7.958954118e+01 2.413026900e+01 4.472519334e+01 1.58 8.297732422e+01 3.673336829e+01 7.007417249e+01 8.317795700e+01 8.337337520e+01 2.406388599e+01 3.970645118e+01 7.347305429e+01 2.178055709e+01 4.093742942e+01 1.60 7.675604557e+01 3.289366618e+01 6.425263908e+01 7.694608090e+01 7.713230081e+01 2.203258634e+01 3.604682133e+01 6.777863389e+01 1.961829110e+01 3.745151996e+01 1.62 7.096423974e+01 2.932911584e+01 5.875875219e+01 7.112440967e+01 7.128276091e+01 2.011083436e+01 3.270349811e+01 6.246514696e+01 1.762339956e+01 3.424067133e+01 1.64 6.556225204e+01 2.601736932e+01 5.359182272e+01 6.567792248e+01 6.579313465e+01 1.829688232e+01 2.964262342e+01 5.749125994e+01 1.577821010e+01 3.128007940e+01 1.66 6.051335249e+01 2.294337691e+01 4.874973039e+01 6.057518654e+01 6.063698935e+01 1.658843587e+01 2.683025037e+01 5.282022957e+01 1.406672977e+01 2.854668069e+01 1.68 5.578028465e+01 2.009315794e+01 4.422670484e+01 5.578453256e+01 5.578878047e+01 1.498320422e+01 2.423369414e+01 4.841713884e+01 1.247523287e+01 2.601709917e+01 1.70 5.132418100e+01 1.745240664e+01 4.001749355e+01 5.127390710e+01 5.122363319e+01 1.348178553e+01 2.182409200e+01 4.425046225e+01 1.099314299e+01 2.366512439e+01 1.72 4.710779024e+01 1.501166484e+01 3.611694758e+01 4.701312399e+01 4.691845774e+01 1.208479857e+01 1.957894225e+01 4.029651821e+01 9.614089014e+00 2.146202590e+01 1.74 4.309989257e+01 1.276541278e+01 3.251675812e+01 4.297644999e+01 4.285300741e+01 1.079049425e+01 1.748196851e+01 3.653875076e+01 8.332199710e+00 1.938345725e+01 1.76 3.927790699e+01 1.071427102e+01 2.919895182e+01 3.914173751e+01 3.900556804e+01 9.592674421e+00 1.552128659e+01 3.296952545e+01 7.143445423e+00 1.741234926e+01 1.78 3.562924107e+01 8.858232053e+00 2.614169151e+01 3.549440868e+01 3.535957630e+01 8.483736729e+00 1.368808517e+01 2.958850589e+01 6.044859608e+00 1.553609211e+01 1.80 3.215496550e+01 7.192141378e+00 2.332272929e+01 3.203246278e+01 3.190996007e+01 7.456133673e+00 1.197647673e+01 2.639903043e+01 5.032871527e+00 1.375271402e+01 1.82 2.886125545e+01 5.707104181e+00 2.071921719e+01 2.875874927e+01 2.865624308e+01 6.501790154e+00 1.038066618e+01 2.340704421e+01 4.104108352e+00 1.206660700e+01 1.84 2.575550421e+01 4.392237769e+00 1.830959244e+01 2.567726304e+01 2.559902187e+01 5.612768721e+00 8.894947908e+00 2.061859621e+01 3.255316543e+00 1.048284509e+01 1.86 2.284374582e+01 3.233857656e+00 1.607717852e+01 2.279110680e+01 2.273846777e+01 4.781268429e+00 7.515844164e+00 1.803583888e+01 2.482754787e+00 9.004870818e+00 1.88 2.012919306e+01 2.215173055e+00 1.400822790e+01 2.010150262e+01 2.007381218e+01 4.001240689e+00 6.242875460e+00 1.565714866e+01 1.781259540e+00 7.633187475e+00 1.90 1.761466534e+01 1.319970214e+00 1.209473787e+01 1.761006176e+01 1.760545819e+01 3.271721610e+00 5.075542078e+00 1.348118594e+01 1.146202944e+00 6.367957522e+00 1.92 1.530182725e+01 5.359754050e-01 1.032972029e+01 1.531752547e+01 1.533322369e+01 2.592633397e+00 4.010852542e+00 1.150147248e+01 5.734252736e-01 5.208892465e+00 1.94 1.318572419e+01 -1.478808398e-01 8.706407545e+00 1.321864598e+01 1.325156777e+01 1.963703461e+00 3.043732259e+00 9.708172712e+00 5.865091538e-02 4.153557405e+00 1.96 1.125920362e+01 -7.415494071e-01 7.219046441e+00 1.130585979e+01 1.135251597e+01 1.384420341e+00 2.168428293e+00 8.091073781e+00 -4.025848202e-01 3.199047750e+00 1.98 9.514094771e+00 -1.254911561e+00 5.861492497e+00 9.570502031e+00 9.626909292e+00 8.540072291e-01 1.378003428e+00 6.638650426e+00 -8.149627452e-01 2.341420833e+00 2.00 7.940295814e+00 -1.697872900e+00 4.626913840e+00 8.001976829e+00 8.063657845e+00 3.714124481e-01 6.639572999e-01 5.337684473e+00 -1.183253143e+00 1.574497382e+00 2.02 6.526461320e+00 -2.080166906e+00 3.508540941e+00 6.588641428e+00 6.650821537e+00 -6.429158561e-02 1.936511037e-02 4.173391275e+00 -1.511773370e+00 8.913342614e-01 2.04 5.260109458e+00 -2.411588536e+00 2.502347445e+00 5.318703202e+00 5.377296945e+00 -4.528947995e-01 -5.609652402e-01 3.129460346e+00 -1.804950292e+00 2.844763335e-01 2.06 4.127604441e+00 -2.701411583e+00 1.601763217e+00 4.179306474e+00 4.231008507e+00 -7.968971886e-01 -1.082971052e+00 2.191037553e+00 -2.066681409e+00 -2.540385545e-01 2.08 3.113649270e+00 -2.955178480e+00 7.980432846e-01 3.156047512e+00 3.198445754e+00 -1.099871222e+00 -1.552947767e+00 1.347708631e+00 -2.299203973e+00 -7.329733521e-01 2.10 2.202122644e+00 -3.176734671e+00 8.122929204e-02 2.233793354e+00 2.265464063e+00 -1.365505997e+00 -1.976231983e+00 5.892970118e-01 -2.504734263e+00 -1.161581984e+00 2.12 1.377813595e+00 -3.369771080e+00 -5.581632047e-01 1.398304216e+00 1.418794837e+00 -1.597158480e+00 -2.356017604e+00 -9.414294128e-02 -2.685247383e+00 -1.548651233e+00 2.14 6.312936537e-01 -3.537224876e+00 -1.125802360e+00 6.411253132e-01 6.509569727e-01 -1.796644433e+00 -2.693565224e+00 -7.105511264e-01 -2.841586158e+00 -1.900272623e+00 2.16 -4.519372473e-02 -3.681076744e+00 -1.626811361e+00 -4.463819281e-02 -4.408266090e-02 -1.965616752e+00 -2.990003364e+00 -1.266231777e+00 -2.974307043e+00 -2.221522974e+00 2.18 -6.580422640e-01 -3.802817370e+00 -2.068258704e+00 -6.650635009e-01 -6.720847377e-01 -2.106868295e+00 -3.246662130e+00 -1.765941653e+00 -3.083664830e+00 -2.514755886e+00 2.20 -1.212952510e+00 -3.903935124e+00 -2.455683453e+00 -1.225692905e+00 -1.238433301e+00 -2.223474050e+00 -3.464810867e+00 -2.213903847e+00 -3.169936504e+00 -2.780942729e+00 2.22 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