# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--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 2024-11-27 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 1.832726646e+03 nan 0.72 nan nan nan nan nan nan nan nan 1.625176015e+03 nan 0.74 nan nan nan nan nan nan nan nan 1.444016447e+03 nan 0.76 nan nan nan nan nan 1.137094486e+03 nan nan 1.285579472e+03 nan 0.78 nan nan nan nan nan 1.015904849e+03 nan nan 1.146601425e+03 nan 0.80 nan nan nan nan nan 9.097303814e+02 nan nan 1.024304976e+03 nan 0.82 nan nan nan nan nan 8.165649751e+02 nan nan 9.165178966e+02 nan 0.84 nan nan nan nan nan 7.344840354e+02 nan nan 8.214712248e+02 nan 0.86 nan nan nan 1.771889501e+03 1.771781249e+03 6.617866657e+02 nan nan 7.375711289e+02 1.109132038e+03 0.88 nan 9.640457585e+02 nan 1.603916107e+03 1.603889837e+03 5.970852215e+02 nan nan 6.633680896e+02 9.996557110e+02 0.90 nan 8.699030389e+02 nan 1.453935958e+03 1.454032394e+03 5.391806967e+02 9.056327888e+02 nan 5.976342716e+02 9.022456632e+02 0.92 nan 7.857876847e+02 nan 1.319700004e+03 1.319907631e+03 4.872389965e+02 8.179210696e+02 nan 5.392913898e+02 8.155593029e+02 0.94 nan 7.103474436e+02 nan 1.199234575e+03 1.199521244e+03 4.406327093e+02 7.397908428e+02 nan 4.873691723e+02 7.383144867e+02 0.96 nan 6.425862682e+02 nan 1.090812276e+03 1.091145647e+03 3.988157997e+02 6.701253772e+02 nan 4.409979872e+02 6.693324006e+02 0.98 9.929082198e+02 5.817239217e+02 8.722323296e+02 9.930888403e+02 9.933976848e+02 3.613108667e+02 6.078829865e+02 9.074806640e+02 3.994730418e+02 6.076637766e+02 1.00 9.048956509e+02 5.270810630e+02 7.939095490e+02 9.049310947e+02 9.051334298e+02 3.276279148e+02 5.521397463e+02 8.262854194e+02 3.622326864e+02 5.524927351e+02 1.02 8.254273542e+02 4.780195834e+02 7.232687754e+02 8.253422420e+02 8.253978284e+02 2.972933808e+02 5.021254626e+02 7.530606954e+02 3.287776187e+02 5.030058434e+02 1.04 7.536090580e+02 4.339477812e+02 6.594483825e+02 7.534588839e+02 7.533742122e+02 2.699057660e+02 4.572006508e+02 6.869679548e+02 2.986660218e+02 4.584282029e+02 1.06 6.886928065e+02 3.943116277e+02 6.017225614e+02 6.885117675e+02 6.883245952e+02 2.451134239e+02 4.167881619e+02 6.272903246e+02 2.715028740e+02 4.182119913e+02 1.08 6.299519180e+02 3.586105673e+02 5.494671902e+02 6.297879564e+02 6.295601531e+02 2.226135406e+02 3.803652084e+02 5.733497459e+02 2.469334410e+02 3.818816924e+02 1.10 5.767616873e+02 3.264186320e+02 5.021375782e+02 5.766487305e+02 5.764339986e+02 2.021661225e+02 3.474704536e+02 5.245274683e+02 2.246523009e+02 3.490444602e+02 1.12 5.285546127e+02 2.973432738e+02 4.592296353e+02 5.284842254e+02 5.283116964e+02 1.835812374e+02 3.176988121e+02 4.802427321e+02 2.044021516e+02 3.193466832e+02 1.14 4.847342925e+02 2.710306446e+02 4.202802990e+02 4.846934619e+02 4.845866342e+02 1.667077685e+02 2.906833464e+02 4.399615671e+02 1.859400153e+02 2.923930774e+02 1.16 4.448059448e+02 2.472151095e+02 3.849140127e+02 4.447957783e+02 4.447667211e+02 1.514233352e+02 2.661113340e+02 4.032602959e+02 1.690849661e+02 2.678670135e+02 1.18 4.083655804e+02 2.256932493e+02 3.528055958e+02 4.083948401e+02 4.084415031e+02 1.376233976e+02 2.437126508e+02 3.697937314e+02 1.536808788e+02 2.454868597e+02 1.20 3.750858694e+02 2.062880767e+02 3.236510474e+02 3.751495738e+02 3.752565142e+02 1.251905539e+02 2.232430363e+02 3.392630709e+02 1.396053642e+02 2.250032761e+02 1.22 3.446512749e+02 1.888250765e+02 2.971749578e+02 3.447454147e+02 3.448956763e+02 1.140022008e+02 2.044972203e+02 3.113956448e+02 1.267713927e+02 2.061840485e+02 1.24 3.168093146e+02 1.731124314e+02 2.731177850e+02 3.169259233e+02 3.170959868e+02 1.039371981e+02 1.873160401e+02 2.859806609e+02 1.150969563e+02 1.888414477e+02 1.26 2.913833136e+02 1.589282514e+02 2.512367353e+02 2.914977089e+02 2.916573807e+02 9.487535911e+01 1.715593575e+02 2.628308983e+02 1.044940480e+02 1.728372253e+02 1.28 2.681748519e+02 1.460628846e+02 2.313033099e+02 2.682692051e+02 2.683942955e+02 8.669013761e+01 1.571109189e+02 2.417449748e+02 9.486856290e+01 1.580625768e+02 1.30 2.469905057e+02 1.343370265e+02 2.131040085e+02 2.470561848e+02 2.471286723e+02 7.925515354e+01 1.438561195e+02 2.225383050e+02 8.612377495e+01 1.444252989e+02 1.32 2.276660431e+02 1.235828728e+02 1.964538408e+02 2.276910432e+02 2.276974273e+02 7.247896645e+01 1.316831944e+02 2.050496901e+02 7.817330151e+01 1.318698804e+02 1.34 2.100383403e+02 1.136561149e+02 1.812139967e+02 2.100148832e+02 2.099541351e+02 6.630251678e+01 1.205039705e+02 1.891225246e+02 7.095014820e+01 1.203444071e+02 1.36 1.939473845e+02 1.044460387e+02 1.672616057e+02 1.938755366e+02 1.937596875e+02 6.067552168e+01 1.102354943e+02 1.745954887e+02 6.439561942e+01 1.097958176e+02 1.38 1.792463481e+02 9.587380830e+01 1.544855808e+02 1.791341039e+02 1.789836403e+02 5.555490785e+01 1.008013200e+02 1.613157437e+02 5.845195787e+01 1.001644530e+02 1.40 1.658052462e+02 8.787925875e+01 1.427844005e+02 1.656661720e+02 1.655040503e+02 5.090667507e+01 9.212880288e+01 1.491401331e+02 5.305686013e+01 9.139597543e+01 1.42 1.534877724e+02 8.041591780e+01 1.320579835e+02 1.533412620e+02 1.531908183e+02 4.669647353e+01 8.415249776e+01 1.379380259e+02 4.815134875e+01 8.342923584e+01 1.44 1.421572004e+02 7.345130409e+01 1.222049097e+02 1.420273759e+02 1.419104618e+02 4.289154297e+01 7.681421766e+01 1.275904965e+02 4.368753933e+01 7.619908147e+01 1.46 1.316832294e+02 6.696440088e+01 1.131328935e+02 1.315975663e+02 1.315335933e+02 3.945777961e+01 7.005908950e+01 1.180046912e+02 3.962358488e+01 6.963860861e+01 1.48 1.219769422e+02 6.093427062e+01 1.047438530e+02 1.219540236e+02 1.219526259e+02 3.635033903e+01 6.384402106e+01 1.091228743e+02 3.592403966e+01 6.368652380e+01 1.50 1.129786386e+02 5.533802496e+01 9.693702083e+01 1.130224939e+02 1.130818379e+02 3.351870033e+01 5.813472314e+01 1.008902751e+02 3.255613580e+01 5.827822703e+01 1.52 1.046269254e+02 5.014750187e+01 8.962618959e+01 1.047332789e+02 1.048464597e+02 3.091358821e+01 5.289926210e+01 9.325482175e+01 2.948921064e+01 5.335002155e+01 1.54 9.686983660e+01 4.533444334e+01 8.273863946e+01 9.702722572e+01 9.718383011e+01 2.848822971e+01 4.810347342e+01 8.616907265e+01 2.669075160e+01 4.884816065e+01 1.56 8.966745265e+01 4.087205297e+01 7.622975561e+01 8.985719823e+01 9.004221843e+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 1.761006177e+01 1.760545819e+01 3.271721610e+00 5.075542078e+00 1.348118594e+01 1.146202944e+00 6.367957522e+00 1.92 1.530182725e+01 5.359754051e-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 -8.149627451e-01 2.341420833e+00 2.00 7.940295814e+00 -1.697872900e+00 4.626913840e+00 8.001976829e+00 8.063657845e+00 3.714124481e-01 6.639572981e-01 5.337684473e+00 -1.183253143e+00 1.574497382e+00 2.02 6.526461320e+00 -2.080166906e+00 3.508540941e+00 6.588641428e+00 6.650821536e+00 -6.429158596e-02 1.936511038e-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 4.127604442e+00 -2.701411583e+00 1.601763217e+00 4.179306475e+00 4.231008508e+00 -7.968971886e-01 -1.082971052e+00 2.191037553e+00 -2.066681409e+00 -2.540385544e-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 -7.329733522e-01 2.10 2.202122642e+00 -3.176734672e+00 8.122929082e-02 2.233793352e+00 2.265464062e+00 -1.365505997e+00 -1.976231984e+00 5.892970112e-01 -2.504734263e+00 -1.161581985e+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 -4.463819282e-02 -4.408266091e-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 -2.213903848e+00 -3.169936504e+00 -2.780942729e+00 2.22 -1.715584594e+00 -3.986577909e+00 -2.793106645e+00 -1.731998424e+00 -1.748412253e+00 -2.318089311e+00 -3.645585052e+00 -2.612934464e+00 -3.233341986e+00 -3.021031666e+00 2.24 -2.169828808e+00 -4.053562581e+00 -3.084351080e+00 -2.187887909e+00 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