# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Foster-M-E-Sills-R-B--Fe-Ni-Cr # implementation = 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr2 # 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 nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 1.078641138e+03 nan 0.74 nan nan nan nan nan nan nan nan 9.687185086e+02 nan 0.76 nan nan nan nan nan nan nan nan 8.712314210e+02 nan 0.78 nan nan nan nan nan 6.765827451e+02 nan nan 7.845187220e+02 nan 0.80 nan nan nan nan nan 6.106516524e+02 nan nan 7.072509275e+02 nan 0.82 nan nan nan nan nan 5.519492475e+02 nan nan 6.382726229e+02 nan 0.84 nan nan nan nan nan 4.994566128e+02 nan nan 5.765957152e+02 nan 0.86 nan nan nan nan nan 4.523774559e+02 nan nan 5.213687007e+02 nan 0.88 nan nan nan 1.102889832e+03 1.102921427e+03 4.101729176e+02 nan nan 4.718100505e+02 7.017057603e+02 0.90 nan 6.260501236e+02 nan 1.008558522e+03 1.008578833e+03 3.722790860e+02 6.454324794e+02 nan 4.272313452e+02 6.384511194e+02 0.92 nan 5.691494835e+02 nan 9.230178993e+02 9.229814380e+02 3.381767501e+02 5.873434943e+02 nan 3.871174179e+02 5.813710620e+02 0.94 nan 5.175951349e+02 nan 8.453804527e+02 8.453060435e+02 3.074013697e+02 5.348225249e+02 nan 3.510136786e+02 5.297622146e+02 0.96 nan 4.709583119e+02 nan 7.748259937e+02 7.747873164e+02 2.795701497e+02 4.873246204e+02 nan 3.184368279e+02 4.830173027e+02 0.98 nan 4.288037515e+02 nan 7.106083543e+02 7.106298302e+02 2.544169283e+02 4.443051477e+02 nan 2.889867995e+02 4.406366943e+02 1.00 nan 3.905837930e+02 5.767264390e+02 6.521025156e+02 6.521511138e+02 2.316728642e+02 4.052739734e+02 5.992541057e+02 2.623654329e+02 4.021996787e+02 1.02 5.987733509e+02 3.558045031e+02 5.285576485e+02 5.987450347e+02 5.988021073e+02 2.110509526e+02 3.698320157e+02 5.495082662e+02 2.382935772e+02 3.672654916e+02 1.04 5.499879135e+02 3.241335552e+02 4.845980173e+02 5.500002508e+02 5.500661947e+02 1.923715932e+02 3.376239931e+02 5.040177715e+02 2.164824401e+02 3.354789471e+02 1.06 5.053017656e+02 2.953295001e+02 4.444894924e+02 5.053669849e+02 5.054383089e+02 1.754962199e+02 3.083032459e+02 4.624152261e+02 1.966711284e+02 3.065720665e+02 1.08 4.643377736e+02 2.691718730e+02 4.078287745e+02 4.644392351e+02 4.645083750e+02 1.602091430e+02 2.815658693e+02 4.244222114e+02 1.786724428e+02 2.802533107e+02 1.10 4.268431836e+02 2.454287968e+02 3.742252477e+02 4.269506462e+02 4.270013067e+02 1.462930476e+02 2.571639915e+02 3.897701006e+02 1.623545492e+02 2.562385123e+02 1.12 3.926275290e+02 2.238257397e+02 3.434003239e+02 3.926815735e+02 3.926934388e+02 1.335935526e+02 2.348816104e+02 3.581255220e+02 1.475705912e+02 2.342982245e+02 1.14 3.613695818e+02 2.040949401e+02 3.151763146e+02 3.613358300e+02 3.613098884e+02 1.219963543e+02 2.145392133e+02 3.291182834e+02 1.341408767e+02 2.142330122e+02 1.16 3.326582280e+02 1.860441309e+02 2.893941882e+02 3.325719730e+02 3.325303247e+02 1.114175742e+02 1.959898975e+02 3.024513603e+02 1.218989083e+02 1.958613265e+02 1.18 3.061962919e+02 1.695350511e+02 2.658327886e+02 3.061128714e+02 3.060690139e+02 1.017844207e+02 1.790782459e+02 2.779292430e+02 1.107240853e+02 1.790462938e+02 1.20 2.818222720e+02 1.544354651e+02 2.442188293e+02 2.817621668e+02 2.817139523e+02 9.300054170e+01 1.636259903e+02 2.553877081e+02 1.005382008e+02 1.636940002e+02 1.22 2.593955045e+02 1.406139162e+02 2.243122841e+02 2.593554284e+02 2.593059884e+02 8.495842477e+01 1.494643773e+02 2.346581989e+02 9.127723992e+01 1.496913083e+02 1.24 2.387434780e+02 1.279579020e+02 2.059593704e+02 2.387291122e+02 2.386975438e+02 7.758042724e+01 1.364618791e+02 2.155884273e+02 8.286294047e+01 1.368752331e+02 1.26 2.196914824e+02 1.163828199e+02 1.890658011e+02 2.197185747e+02 2.197263130e+02 7.082502043e+01 1.245233810e+02 1.980468886e+02 7.520429092e+01 1.250905067e+02 1.28 2.021068608e+02 1.058206785e+02 1.735424450e+02 2.021796300e+02 2.022316817e+02 6.465942983e+01 1.135729364e+02 1.819128732e+02 6.821697685e+01 1.142482070e+02 1.30 1.859112905e+02 9.619828897e+01 1.592796728e+02 1.860106504e+02 1.860907905e+02 5.903647946e+01 1.035356998e+02 1.670822918e+02 6.183500568e+01 1.043163645e+02 1.32 1.710434278e+02 8.742590448e+01 1.461586219e+02 1.711352556e+02 1.712161394e+02 5.389646876e+01 9.433713809e+01 1.534616176e+02 5.601068636e+01 9.526492010e+01 1.34 1.574036606e+02 7.940635173e+01 1.340741667e+02 1.574588952e+02 1.575183580e+02 4.918411027e+01 8.591380830e+01 1.409423431e+02 5.070383073e+01 8.701833231e+01 1.36 1.448487447e+02 7.205317217e+01 1.229422203e+02 1.448596477e+02 1.448913831e+02 4.485755012e+01 7.821110542e+01 1.294015493e+02 4.586903873e+01 7.946411294e+01 1.38 1.332398475e+02 6.530042530e+01 1.126900163e+02 1.332201880e+02 1.332316710e+02 4.088511963e+01 7.117304699e+01 1.187336784e+02 4.145637041e+01 7.250289829e+01 1.40 1.224780806e+02 5.909937773e+01 1.032453460e+02 1.224507986e+02 1.224540683e+02 3.723915464e+01 6.474132465e+01 1.088693175e+02 3.742132748e+01 6.607554476e+01 1.42 1.125008928e+02 5.341025113e+01 9.453453430e+01 1.124848767e+02 1.124890045e+02 3.389199664e+01 5.885630549e+01 9.976371660e+01 3.372867770e+01 6.015010923e+01 1.44 1.032667813e+02 4.819725849e+01 8.648779078e+01 1.032688188e+02 1.032757724e+02 3.081435075e+01 5.345603564e+01 9.137487544e+01 3.034897656e+01 5.470256078e+01 1.46 9.474320424e+01 4.342600376e+01 7.904513248e+01 9.475647580e+01 9.475996640e+01 2.797677066e+01 4.848399341e+01 8.365167049e+01 2.725566863e+01 4.970840808e+01 1.48 8.689264117e+01 3.905964494e+01 7.215935405e+01 8.690266631e+01 8.689219472e+01 2.535493471e+01 4.390078621e+01 7.653643587e+01 2.442556284e+01 4.513824060e+01 1.50 7.966266643e+01 3.505766745e+01 6.579851299e+01 7.965827309e+01 7.962804591e+01 2.293568385e+01 3.968439502e+01 6.997322486e+01 2.183939631e+01 4.095521319e+01 1.52 7.299151003e+01 3.138290378e+01 5.994533616e+01 7.297301586e+01 7.292888450e+01 2.071677721e+01 3.581905923e+01 6.391239149e+01 1.947983430e+01 3.711911837e+01 1.54 6.682281161e+01 2.801095099e+01 5.458458035e+01 6.680053112e+01 6.675782315e+01 1.869681242e+01 3.228456596e+01 5.831029012e+01 1.732832058e+01 3.359403683e+01 1.56 6.111270795e+01 2.492997790e+01 4.968421709e+01 6.109776891e+01 6.107147558e+01 1.686349785e+01 2.905346541e+01 5.312763295e+01 1.536443230e+01 3.035173407e+01 1.58 5.582509290e+01 2.212923191e+01 4.519212091e+01 5.582171868e+01 5.581809378e+01 1.519283786e+01 2.609559914e+01 4.832943651e+01 1.356884013e+01 2.736916677e+01 1.60 5.092466109e+01 1.958873819e+01 4.105328444e+01 5.093021925e+01 5.094634503e+01 1.365936585e+01 2.338384627e+01 4.388700460e+01 1.192674266e+01 2.462473951e+01 1.62 4.637634545e+01 1.728037982e+01 3.722689830e+01 4.638676188e+01 4.641593880e+01 1.224524034e+01 2.089628291e+01 3.977980016e+01 1.042809243e+01 2.209736650e+01 1.64 4.215180545e+01 1.517625960e+01 3.368756146e+01 4.216573117e+01 4.220220259e+01 1.094048778e+01 1.861472259e+01 3.599453007e+01 9.064400435e+00 1.976858192e+01 1.66 3.823664107e+01 1.325441369e+01 3.041662679e+01 3.825504756e+01 3.829469274e+01 9.738045498e+00 1.652245836e+01 3.252068881e+01 7.825277800e+00 1.762522004e+01 1.68 3.462917252e+01 1.149888588e+01 2.739535090e+01 3.465227684e+01 3.469088786e+01 8.629877647e+00 1.460311199e+01 2.934411831e+01 6.697783889e+00 1.565924101e+01 1.70 3.132786152e+01 9.897415730e+00 2.460363397e+01 3.135309975e+01 3.138547284e+01 7.606177321e+00 1.284080158e+01 2.644221286e+01 5.668633972e+00 1.386346538e+01 1.72 2.831685332e+01 8.439249156e+00 2.202195838e+01 2.833964703e+01 2.836080021e+01 6.656978471e+00 1.122120407e+01 2.378500390e+01 4.726959262e+00 1.222648051e+01 1.74 2.556374695e+01 7.113623767e+00 1.963454101e+01 2.557986178e+01 2.558710913e+01 5.775219354e+00 9.732865347e+00 2.134186993e+01 3.865807945e+00 1.073165514e+01 1.76 2.303125622e+01 5.909254075e+00 1.743186787e+01 2.303853004e+01 2.303248037e+01 4.959414795e+00 8.367753346e+00 1.908834361e+01 3.082071384e+00 9.361082475e+00 1.78 2.069040252e+01 4.814756295e+00 1.541004115e+01 2.068886013e+01 2.067273904e+01 4.213134469e+00 7.120199475e+00 1.700766112e+01 2.374895169e+00 8.100327236e+00 1.80 1.852409676e+01 3.819321743e+00 1.356597162e+01 1.851506610e+01 1.849317517e+01 3.540308309e+00 5.984552155e+00 1.508754974e+01 1.742751165e+00 6.939991139e+00 1.82 1.652195546e+01 2.913156268e+00 1.189148689e+01 1.650720461e+01 1.648354885e+01 2.939532434e+00 4.953187149e+00 1.331661343e+01 1.180508258e+00 5.874122262e+00 1.84 1.467410998e+01 2.087731554e+00 1.037125161e+01 1.465549449e+01 1.463305219e+01 2.402300837e+00 4.016347849e+00 1.168309707e+01 6.786914261e-01 4.897945563e+00 1.86 1.296890672e+01 1.335952800e+00 8.986031542e+00 1.294842012e+01 1.292902896e+01 1.916578741e+00 3.163589327e+00 1.017561801e+01 2.258062504e-01 4.006613163e+00 1.88 1.139396248e+01 6.521383580e-01 7.717908003e+00 1.137382732e+01 1.135843594e+01 1.472131775e+00 2.385308827e+00 8.784272016e+00 -1.878684339e-01 3.194946676e+00 1.90 9.937968996e+00 3.174410920e-02 6.553164422e+00 9.920485311e+00 9.909488414e+00 1.063199180e+00 1.673379372e+00 7.501132712e+00 -5.675587592e-01 2.457463616e+00 1.92 8.591563643e+00 -5.290657964e-01 5.481869789e+00 8.578712768e+00 8.572197478e+00 6.875645088e-01 1.021268959e+00 6.319955898e+00 -9.136876611e-01 1.788251692e+00 1.94 7.347062200e+00 -1.033803758e+00 4.496139234e+00 7.340113674e+00 7.338005136e+00 3.442063114e-01 4.244138997e-01 5.235308206e+00 -1.223708256e+00 1.180728395e+00 1.96 6.197715152e+00 -1.485872441e+00 3.589039381e+00 6.197082934e+00 6.199243047e+00 3.175001347e-02 -1.192452324e-01 4.241589304e+00 -1.494981789e+00 6.276665719e-01 1.98 5.137256561e+00 -1.888613920e+00 2.754470877e+00 5.142646706e+00 5.148938601e+00 -2.517743417e-01 -6.095222231e-01 3.332540894e+00 -1.727350334e+00 1.219110774e-01 2.00 4.160114841e+00 -2.245282006e+00 1.987368477e+00 4.170810539e+00 4.181092128e+00 -5.085248173e-01 -1.045636908e+00 2.501610783e+00 -1.924164744e+00 -3.421396331e-01 2.02 3.262018420e+00 -2.559026884e+00 1.283665156e+00 3.277108146e+00 3.291134683e+00 -7.404801594e-01 -1.428546811e+00 1.742913765e+00 -2.091328688e+00 -7.669302542e-01 2.04 2.440278793e+00 -2.832930470e+00 6.399551200e-01 2.458736217e+00 2.476011202e+00 -9.495855934e-01 -1.762338248e+00 1.051979992e+00 -2.235176479e+00 -1.151236484e+00 2.06 1.693158994e+00 -3.070080981e+00 5.306012444e-02 1.713812218e+00 1.733468827e+00 -1.138105812e+00 -2.053631561e+00 4.255808113e-01 -2.360646199e+00 -1.491649217e+00 2.08 1.018450136e+00 -3.273641697e+00 -4.802888593e-01 1.039943738e+00 1.060730694e+00 -1.308172444e+00 -2.309526672e+00 -1.393121697e-01 -2.470773622e+00 -1.785622194e+00 2.10 4.121218415e-01 -3.446868819e+00 -9.635670126e-01 4.329583139e-01 4.533567070e-01 -1.461823935e+00 -2.535638151e+00 -6.466524921e-01 -2.567658282e+00 -2.034278779e+00 2.12 -1.320205136e-01 -3.593060321e+00 -1.400391457e+00 -1.133375169e-01 -9.489627397e-02 -1.600957247e+00 -2.735385848e+00 -1.101689493e+00 -2.652718511e+00 -2.243123750e+00 2.14 -6.214750608e-01 -3.715442256e+00 -1.794359868e+00 -6.062364601e-01 -5.911180924e-01 -1.726614626e+00 -2.910536055e+00 -1.510400155e+00 -2.727051831e+00 -2.420314995e+00 2.16 -1.063622265e+00 -3.817035563e+00 -2.148881016e+00 -1.052724106e+00 -1.041880083e+00 -1.839384843e+00 -3.062220139e+00 -1.878493506e+00 -2.791727033e+00 -2.573883523e+00 2.18 -1.464653424e+00 -3.900549627e+00 -2.467057450e+00 -1.458482084e+00 -1.452332903e+00 -1.939861533e+00 -3.191721192e+00 -2.210663804e+00 -2.847205418e+00 -2.709721272e+00 2.20 -1.829242087e+00 -3.968342859e+00 -2.751644014e+00 -1.827670272e+00 -1.826106724e+00 -2.028592818e+00 -3.300790873e+00 -2.510399340e+00 -2.893594685e+00 -2.831158343e+00 2.22 -2.160783030e+00 -4.022458043e+00 -3.005065593e+00 -2.163268487e+00 -2.165756761e+00 -2.106076838e+00 -3.391591549e+00 -2.780210839e+00 -2.931344491e+00 -2.939687963e+00 2.24 -2.461783443e+00 -4.064701155e+00 -3.229472514e+00 -2.467535063e+00 -2.473287603e+00 -2.172788570e+00 -3.466427568e+00 -3.021977305e+00 -2.961143725e+00 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