# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CoFe3 # 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 -5.848644731e+02 nan nan 0.92 -5.507140843e+02 nan nan 0.94 -5.185810454e+02 nan nan 0.96 -4.894467108e+02 nan nan 0.98 -4.635809453e+02 nan nan 1.00 -4.398568341e+02 nan nan 1.02 -4.176668748e+02 -5.283067569e+02 -5.735514399e+02 1.04 -3.969334255e+02 -5.013291653e+02 -5.427395098e+02 1.06 -3.772369647e+02 -4.771398102e+02 -5.146164894e+02 1.08 -3.580101843e+02 -4.548955241e+02 -4.891906380e+02 1.10 -3.393069656e+02 -4.339414576e+02 -4.658359157e+02 1.12 -3.216174843e+02 -4.141605949e+02 -4.439091607e+02 1.14 -3.050749580e+02 -3.953270844e+02 -4.229248074e+02 1.16 -2.893683610e+02 -3.771387313e+02 -4.027525695e+02 1.18 -2.745857204e+02 -3.591159872e+02 -3.835150323e+02 1.20 -2.611081466e+02 -3.407720727e+02 -3.653564680e+02 1.22 -2.487839921e+02 -3.224528252e+02 -3.483874023e+02 1.24 -2.370652841e+02 -3.052754036e+02 -3.325589359e+02 1.26 -2.254396115e+02 -2.899578213e+02 -3.178908253e+02 1.28 -2.135709474e+02 -2.764207455e+02 -3.042605279e+02 1.30 -2.015226345e+02 -2.642749939e+02 -2.914406895e+02 1.32 -1.896567256e+02 -2.533642426e+02 -2.792375096e+02 1.34 -1.782170605e+02 -2.435219446e+02 -2.675291341e+02 1.36 -1.672627286e+02 -2.342705192e+02 -2.561317796e+02 1.38 -1.568957608e+02 -2.250262207e+02 -2.448933786e+02 1.40 -1.472242120e+02 -2.154929261e+02 -2.338878766e+02 1.42 -1.380650576e+02 -2.057398581e+02 -2.232666159e+02 1.44 -1.291055238e+02 -1.959621702e+02 -2.129756367e+02 1.46 -1.202501246e+02 -1.861991295e+02 -2.027403848e+02 1.48 -1.116899699e+02 -1.763160503e+02 -1.924715105e+02 1.50 -1.036439131e+02 -1.662253006e+02 -1.824307103e+02 1.52 -9.609208105e+01 -1.559193679e+02 -1.729863447e+02 1.54 -8.884301451e+01 -1.454910953e+02 -1.642594133e+02 1.56 -8.173395183e+01 -1.351804936e+02 -1.560609108e+02 1.58 -7.477450312e+01 -1.253730656e+02 -1.481246786e+02 1.60 -6.807031390e+01 -1.164066660e+02 -1.402761182e+02 1.62 -6.165757535e+01 -1.083328046e+02 -1.324070765e+02 1.64 -5.546303307e+01 -1.009561353e+02 -1.244705779e+02 1.66 -4.934008534e+01 -9.404499573e+01 -1.164882907e+02 1.68 -4.316512245e+01 -8.744405777e+01 -1.084885377e+02 1.70 -3.691033257e+01 -8.103319286e+01 -1.005019285e+02 1.72 -3.065313665e+01 -7.470529667e+01 -9.258240516e+01 1.74 -2.452997561e+01 -6.837333447e+01 -8.481618415e+01 1.76 -1.870844386e+01 -6.202194602e+01 -7.728584752e+01 1.78 -1.362777475e+01 -5.570653066e+01 -7.005183650e+01 1.80 -9.890419124e+00 -4.953139016e+01 -6.318513699e+01 1.82 -7.246349709e+00 -4.359943409e+01 -5.678322501e+01 1.84 -5.451273395e+00 -3.796135755e+01 -5.090511809e+01 1.86 -4.251684361e+00 -3.259347834e+01 -4.549255845e+01 1.88 -3.480430513e+00 -2.745156465e+01 -4.040888779e+01 1.90 -3.024033126e+00 -2.252840367e+01 -3.553470490e+01 1.92 -2.795985662e+00 -1.786519651e+01 -3.079896489e+01 1.94 -2.726253498e+00 -1.375463161e+01 -2.616831495e+01 1.96 -2.758121260e+00 -1.048449356e+01 -2.162144596e+01 1.98 -2.847068389e+00 -7.961993914e+00 -1.715975129e+01 2.00 -2.964659304e+00 -6.072759743e+00 -1.321599838e+01 2.02 -3.094994168e+00 -4.684067136e+00 -9.948344034e+00 2.04 -3.226612829e+00 -3.706559731e+00 -7.347619696e+00 2.06 -3.354508100e+00 -3.071501876e+00 -5.539510599e+00 2.08 -3.476818123e+00 -2.712964011e+00 -4.388246677e+00 2.10 -3.590800327e+00 -2.564066969e+00 -3.699375848e+00 2.12 -3.694643196e+00 -2.561380540e+00 -3.313289014e+00 2.14 -3.786843695e+00 -2.651536314e+00 -3.120245639e+00 2.16 -3.867411492e+00 -2.794568682e+00 -3.053718858e+00 2.18 -3.937167129e+00 -2.961943068e+00 -3.072869907e+00 2.20 -3.997118637e+00 -3.134876570e+00 -3.147644171e+00 2.22 -4.048373052e+00 -3.302041858e+00 -3.252930714e+00 2.24 -4.092208029e+00 -3.458942945e+00 -3.371420181e+00 2.26 -4.128113588e+00 -3.604306803e+00 -3.489817379e+00 2.28 -4.153942329e+00 -3.738187249e+00 -3.597731580e+00 2.30 -4.167775597e+00 -3.860204331e+00 -3.691949963e+00 2.32 -4.169013924e+00 -3.968999264e+00 -3.781413165e+00 2.34 -4.158015157e+00 -4.062989994e+00 -3.876937684e+00 2.36 -4.135701500e+00 -4.141189904e+00 -3.980241777e+00 2.38 -4.103149444e+00 -4.203441797e+00 -4.083468783e+00 2.40 -4.061372953e+00 -4.250516524e+00 -4.177814869e+00 2.42 -4.011487317e+00 -4.283991078e+00 -4.256313530e+00 2.44 -3.954582189e+00 -4.305636587e+00 -4.315040969e+00 2.46 -3.891850796e+00 -4.316825649e+00 -4.354210165e+00 2.48 -3.824645999e+00 -4.318402033e+00 -4.377530403e+00 2.50 -3.754299935e+00 -4.310947961e+00 -4.389646429e+00 2.52 -3.681891419e+00 -4.295244230e+00 -4.393875401e+00 2.54 -3.608136629e+00 -4.272081095e+00 -4.391812459e+00 2.56 -3.533962506e+00 -4.242256010e+00 -4.384081946e+00 2.58 -3.460936440e+00 -4.206331774e+00 -4.370871609e+00 2.60 -3.390893793e+00 -4.164509190e+00 -4.352056923e+00 2.62 -3.325921282e+00 -4.116748504e+00 -4.327335128e+00 2.64 -3.268355984e+00 -4.063597745e+00 -4.296484025e+00 2.66 -3.220587275e+00 -4.005854147e+00 -4.259291010e+00 2.68 -3.184928210e+00 -3.944240457e+00 -4.215693485e+00 2.70 -3.163436580e+00 -3.879514089e+00 -4.165821179e+00 2.72 -3.157885692e+00 -3.812570833e+00 -4.109992591e+00 2.74 -3.164232787e+00 -3.744442260e+00 -4.048667769e+00 2.76 -3.155419065e+00 -3.676267413e+00 -3.982461870e+00 2.78 -3.099932382e+00 -3.609225510e+00 -3.912426328e+00 2.80 -2.968096616e+00 -3.544268933e+00 -3.839610705e+00 2.82 -2.733468074e+00 -3.482060795e+00 -3.765031196e+00 2.84 -2.376700646e+00 -3.422894761e+00 -3.689644016e+00 2.86 -1.890416122e+00 -3.366893139e+00 -3.614460617e+00 2.88 -1.287196196e+00 -3.314292967e+00 -3.540593186e+00 2.90 -6.310977668e-01 -3.265594009e+00 -3.469259244e+00 2.92 8.215429902e-03 -3.221381051e+00 -3.401799061e+00 2.94 5.896663857e-01 -3.182636624e+00 -3.339765602e+00 2.96 1.097922989e+00 -3.150505275e+00 -3.284850658e+00 2.98 1.534755927e+00 -3.125108561e+00 -3.238803263e+00 3.00 1.909543907e+00 -3.101781871e+00 -3.203346397e+00 3.02 2.232283890e+00 -3.071930649e+00 -3.180065118e+00 3.04 2.510255686e+00 -3.026312354e+00 -3.170228606e+00 3.06 2.747537275e+00 -2.955499007e+00 -3.172805335e+00 3.08 2.946163510e+00 -2.849973070e+00 -3.171911686e+00 3.10 3.107769672e+00 -2.700073475e+00 -3.146485105e+00 3.12 3.234836145e+00 -2.496281046e+00 -3.080174083e+00 3.14 3.331111742e+00 -2.229415358e+00 -2.963436899e+00 3.16 3.401094402e+00 -1.891004644e+00 -2.793958437e+00 3.18 3.449522261e+00 -1.474521445e+00 -2.575221791e+00 3.20 3.480912359e+00 -9.874483572e-01 -2.313324645e+00 3.22 3.499240215e+00 -4.511424388e-01 -2.013831059e+00 3.24 3.507868092e+00 1.076033732e-01 -1.680753999e+00 3.26 3.509672134e+00 6.605289336e-01 -1.317905307e+00 3.28 3.507076449e+00 1.182196900e+00 -9.354963627e-01 3.30 3.502048142e+00 1.652391429e+00 -5.435315489e-01 3.32 3.496126323e+00 2.058236837e+00 -1.499253644e-01 3.34 3.490459571e+00 2.395132317e+00 2.386258164e-01 3.36 3.485843007e+00 2.665867881e+00 6.164125667e-01 3.38 3.482747693e+00 2.878296424e+00 9.788744410e-01 3.40 3.481358056e+00 3.042525840e+00 1.322585831e+00 3.42 3.481623963e+00 3.168522441e+00 1.645051184e+00 3.44 3.483320732e+00 3.264580043e+00 1.944538593e+00 3.46 3.486176784e+00 3.336878923e+00 2.219926590e+00 3.48 3.490080161e+00 3.389747218e+00 2.470569595e+00 3.50 3.494907225e+00 3.426220283e+00 2.696177775e+00 3.52 3.500481392e+00 3.448616028e+00 2.896713874e+00 3.54 3.506586651e+00 3.458979007e+00 3.072301892e+00 3.56 3.512978503e+00 3.459333331e+00 3.223150275e+00 3.58 3.519394226e+00 3.451608818e+00 3.349489372e+00 3.60 3.525561572e+00 3.437408030e+00 3.451524717e+00 3.62 3.531205840e+00 3.418111204e+00 3.529411027e+00 3.64 3.536054527e+00 3.394904413e+00 3.583257519e+00 3.66 3.539842556e+00 3.368804350e+00 3.613175384e+00 3.68 3.542313253e+00 3.340658131e+00 3.619339457e+00 3.70 3.543222465e+00 3.311153392e+00 3.602141003e+00 3.72 3.542456772e+00 3.280835093e+00 3.562484743e+00 3.74 3.540037519e+00 3.250122789e+00 3.502009956e+00 3.76 3.535987043e+00 3.219327253e+00 3.423283932e+00 3.78 3.530310319e+00 3.188666438e+00 3.329922666e+00 3.80 3.523003009e+00 3.158282157e+00 3.226544136e+00 3.82 3.514051796e+00 3.128252883e+00 3.118481883e+00 3.84 3.503432146e+00 3.098608076e+00 3.011258143e+00 3.86 3.491101836e+00 3.069344835e+00 2.909915640e+00 3.88 3.476979582e+00 3.040487452e+00 2.818488494e+00 3.90 3.460929842e+00 3.012053274e+00 2.739531221e+00 3.92 3.442727563e+00 2.984025365e+00 2.673969092e+00 3.94 3.422101749e+00 2.956433609e+00 2.621355637e+00 3.96 3.398740350e+00 2.929427372e+00 2.580303745e+00 3.98 3.372283720e+00 2.903156378e+00 2.548977448e+00 4.00 3.342316194e+00 2.877757892e+00 2.525523013e+00 4.02 3.308356126e+00 2.853356967e+00 2.508350499e+00 4.04 3.269848161e+00 2.830066469e+00 2.496274071e+00 4.06 3.226161629e+00 2.807987545e+00 2.488527922e+00 4.08 3.176636813e+00 2.787209670e+00 2.484710791e+00 4.10 3.120550889e+00 2.767809447e+00 2.484678607e+00 4.12 3.057095787e+00 2.749851362e+00 2.488392271e+00 4.14 2.985381979e+00 2.733367445e+00 2.495610589e+00 4.16 2.904450184e+00 2.718345519e+00 2.505976760e+00 4.18 2.813294611e+00 2.704755637e+00 2.519118021e+00 4.20 2.710903982e+00 2.692551391e+00 2.534651945e+00 4.22 2.596325804e+00 2.681674561e+00 2.552200818e+00 4.24 2.468752826e+00 2.672047207e+00 2.571387637e+00 4.26 2.327656754e+00 2.663569405e+00 2.591840377e+00 4.28 2.173150750e+00 2.656115219e+00 2.613194022e+00 4.30 2.006157744e+00 2.649529867e+00 2.635093531e+00 4.32 1.828458842e+00 2.643626399e+00 2.657197143e+00 4.34 1.642832068e+00 2.638181606e+00 2.679177215e+00 4.36 1.453095990e+00 2.632931822e+00 2.700722138e+00 4.38 1.264007779e+00 2.627569596e+00 2.721536828e+00 4.40 1.080974833e+00 2.621740203e+00 2.741342815e+00 4.42 9.095752775e-01 2.615040022e+00 2.759878627e+00 4.44 7.549604131e-01 2.607016046e+00 2.776897433e+00 4.46 6.212428565e-01 2.597170809e+00 2.792167817e+00 4.48 5.110255365e-01 2.584969690e+00 2.805470389e+00 4.50 4.251776665e-01 2.569857072e+00 2.816596236e+00 4.52 3.629158144e-01 2.551273052e+00 2.825343184e+00 4.54 3.221811926e-01 2.528698699e+00 2.831568175e+00 4.56 3.001597018e-01 2.501866103e+00 2.835341771e+00 4.58 2.937159626e-01 2.470723331e+00 2.836777922e+00 4.60 2.997968711e-01 2.435445351e+00 2.835979587e+00 4.62 3.157268830e-01 2.396469443e+00 2.833039156e+00 4.64 3.393589204e-01 2.354501020e+00 2.828037693e+00 4.66 3.690941846e-01 2.310482514e+00 2.821045080e+00 4.68 4.036474981e-01 2.265518430e+00 2.812120648e+00 4.70 4.418573272e-01 2.220759694e+00 2.801312901e+00 4.72 4.827954201e-01 2.177266837e+00 2.788657915e+00 4.74 5.256528936e-01 2.135881118e+00 2.774181704e+00 4.76 5.695323775e-01 2.097124221e+00 2.757895634e+00 4.78 6.131826258e-01 2.061136435e+00 2.739766678e+00 4.80 6.552561912e-01 2.027699167e+00 2.719716534e+00 4.82 6.944476255e-01 1.996332741e+00 2.697652265e+00 4.84 7.295736005e-01 1.966374249e+00 2.673466813e+00 4.86 7.596555854e-01 1.937076388e+00 2.647038922e+00 4.88 7.839845524e-01 1.907691793e+00 2.618231985e+00 4.90 8.021635623e-01 1.877539316e+00 2.586893594e+00 4.92 8.141113840e-01 1.846042707e+00 2.552855273e+00 4.94 8.200337438e-01 1.812747315e+00 2.515931472e+00 4.96 8.203667048e-01 1.777319780e+00 2.475919739e+00 4.98 8.157000516e-01 1.739536061e+00 2.432600395e+00 5.00 8.066868951e-01 1.699260683e+00 2.385737419e+00 5.02 7.939705349e-01 1.656422600e+00 2.335079563e+00 5.04 7.781243914e-01 1.610981883e+00 2.280362906e+00 5.06 7.596117710e-01 1.562855595e+00 2.221314810e+00 5.08 7.387655330e-01 1.511926817e+00 2.157659133e+00 5.10 7.157879240e-01 1.458078488e+00 2.089124058e+00 5.12 6.907630278e-01 1.401201449e+00 2.015454875e+00 5.14 6.636773291e-01 1.341202188e+00 1.936427749e+00 5.16 6.344491895e-01 1.278013840e+00 1.851868466e+00 5.18 6.029609617e-01 1.211612902e+00 1.761679562e+00 5.20 5.690957239e-01 1.142034875e+00 1.665866679e+00 5.22 5.328740875e-01 1.069396591e+00 1.564577955e+00 5.24 4.945403450e-01 9.939132922e-01 1.458147222e+00 5.26 4.544399327e-01 9.159336297e-01 1.347128334e+00 5.28 4.130014556e-01 8.359661131e-01 1.232326197e+00 5.30 3.707385270e-01 7.546966125e-01 1.114821335e+00 5.32 3.282451767e-01 6.729933904e-01 9.959756362e-01 5.34 2.861821623e-01 5.918962377e-01 8.774135882e-01 5.36 2.452531916e-01 5.125832029e-01 7.609699099e-01 5.38 2.061709476e-01 4.363142994e-01 6.486025993e-01 5.40 1.696159801e-01 3.643548876e-01 5.422758526e-01 5.42 1.361895038e-01 2.978799699e-01 4.438150281e-01 5.44 1.063700592e-01 2.378802477e-01 3.547646508e-01 5.46 8.047667367e-02 1.850754240e-01 2.762579247e-01 5.48 5.862864729e-02 1.398556048e-01 2.089286077e-01 5.50 4.078328918e-02 1.022549427e-01 1.528716161e-01 5.52 2.675663549e-02 7.196150683e-02 1.076707422e-01 5.54 1.619402519e-02 4.838180487e-02 7.247575121e-02 5.56 8.633741707e-03 3.073761694e-02 4.610008652e-02 5.58 3.557688666e-03 1.814934522e-02 2.723185531e-02 5.60 4.392648343e-04 9.652492407e-03 1.448135872e-02 5.62 -1.220276560e-03 4.300506492e-03 6.448434092e-03 5.64 -1.866097719e-03 1.238141165e-03 1.853586790e-03 5.66 -1.872890731e-03 -2.615257215e-04 -3.950870210e-04 5.68 -1.537540324e-03 -7.839472542e-04 -1.177469367e-03 5.70 -1.079168579e-03 -7.737230206e-04 -1.161237898e-03 5.72 -6.430757759e-04 -5.428289661e-04 -8.144489874e-04 5.74 -3.098064998e-04 -2.865426412e-04 -4.298575590e-04 5.76 -1.063311737e-04 -1.037787842e-04 -1.556730061e-04 5.78 -1.763708964e-05 -1.771641109e-05 -2.657474500e-05 5.80 2.934405352e-09 1.963255977e-07 2.944883973e-07 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00