# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--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 -7.730094446e+02 nan nan 0.92 -7.214618598e+02 nan nan 0.94 -6.736949081e+02 nan nan 0.96 -6.301396403e+02 nan nan 0.98 -5.908658952e+02 nan nan 1.00 -5.547600087e+02 nan nan 1.02 -5.211038378e+02 -6.860534556e+02 -7.517471603e+02 1.04 -4.898125172e+02 -6.451096003e+02 -7.054784318e+02 1.06 -4.605006329e+02 -6.079545295e+02 -6.632974695e+02 1.08 -4.325633651e+02 -5.737073813e+02 -6.252398932e+02 1.10 -4.060010173e+02 -5.418166988e+02 -5.904972512e+02 1.12 -3.812205397e+02 -5.122448001e+02 -5.582105771e+02 1.14 -3.582101618e+02 -4.846876713e+02 -5.276719697e+02 1.16 -3.365250726e+02 -4.586801696e+02 -4.985886812e+02 1.18 -3.161520407e+02 -4.335297114e+02 -4.709900995e+02 1.20 -2.973992085e+02 -4.085295421e+02 -4.449124525e+02 1.22 -2.801847658e+02 -3.839131190e+02 -4.204070989e+02 1.24 -2.640732969e+02 -3.607734767e+02 -3.974989851e+02 1.26 -2.485667659e+02 -3.397988496e+02 -3.763061278e+02 1.28 -2.332615934e+02 -3.208560222e+02 -3.567485911e+02 1.30 -2.181579853e+02 -3.035677426e+02 -3.385592368e+02 1.32 -2.035916464e+02 -2.878358832e+02 -3.214920243e+02 1.34 -1.897818223e+02 -2.735474610e+02 -3.053737241e+02 1.36 -1.767425935e+02 -2.602000806e+02 -2.899469730e+02 1.38 -1.645365571e+02 -2.471512380e+02 -2.750053296e+02 1.40 -1.532371848e+02 -2.340938123e+02 -2.605835351e+02 1.42 -1.426411925e+02 -2.211328908e+02 -2.467852421e+02 1.44 -1.323833137e+02 -2.084832482e+02 -2.334728886e+02 1.46 -1.223301021e+02 -1.961901619e+02 -2.202981412e+02 1.48 -1.126763414e+02 -1.841062734e+02 -2.071808722e+02 1.50 -1.036614508e+02 -1.720957572e+02 -1.944416545e+02 1.52 -9.526448857e+01 -1.600955809e+02 -1.825156604e+02 1.54 -8.727003469e+01 -1.481572899e+02 -1.715496666e+02 1.56 -7.948970200e+01 -1.365162742e+02 -1.613420074e+02 1.58 -7.192837451e+01 -1.255758190e+02 -1.516066946e+02 1.60 -6.471816053e+01 -1.156880327e+02 -1.421661820e+02 1.62 -5.793686162e+01 -1.068933484e+02 -1.329290224e+02 1.64 -5.153677321e+01 -9.895823143e+01 -1.238511154e+02 1.66 -4.537203665e+01 -9.161311514e+01 -1.149324736e+02 1.68 -3.929926545e+01 -8.468429069e+01 -1.061877273e+02 1.70 -3.325859664e+01 -7.804941594e+01 -9.763763787e+01 1.72 -2.729081534e+01 -7.159327673e+01 -8.932498097e+01 1.74 -2.151000961e+01 -6.520876860e+01 -8.131493716e+01 1.76 -1.611651969e+01 -5.886605820e+01 -7.366285423e+01 1.78 -1.191232748e+01 -5.262285480e+01 -6.640948892e+01 1.80 -8.864879225e+00 -4.658748056e+01 -5.961015933e+01 1.82 -6.665557702e+00 -4.086243338e+01 -5.335040335e+01 1.84 -5.146418025e+00 -3.548646945e+01 -4.767396536e+01 1.86 -4.110059163e+00 -3.041737474e+01 -4.250534208e+01 1.88 -3.425962097e+00 -2.559658625e+01 -3.768943046e+01 1.90 -3.010165475e+00 -2.100814561e+01 -3.308992287e+01 1.92 -2.798780200e+00 -1.669643308e+01 -2.862392971e+01 1.94 -2.736641233e+00 -1.303750521e+01 -2.424991492e+01 1.96 -2.774314701e+00 -1.012851439e+01 -1.993645402e+01 1.98 -2.868281972e+00 -7.852338956e+00 -1.568705573e+01 2.00 -2.986096343e+00 -6.125893015e+00 -1.193852439e+01 2.02 -3.108170191e+00 -4.831508681e+00 -8.825351049e+00 2.04 -3.222988556e+00 -3.898547306e+00 -6.489027201e+00 2.06 -3.331875206e+00 -3.276580189e+00 -4.940662074e+00 2.08 -3.437448372e+00 -2.913209586e+00 -3.990628431e+00 2.10 -3.538407702e+00 -2.750610032e+00 -3.450737660e+00 2.12 -3.631626434e+00 -2.730240152e+00 -3.171051335e+00 2.14 -3.715395089e+00 -2.800566027e+00 -3.051631669e+00 2.16 -3.789642214e+00 -2.922254421e+00 -3.034179731e+00 2.18 -3.854971570e+00 -3.067999462e+00 -3.084008288e+00 2.20 -3.912318639e+00 -3.221715299e+00 -3.175535764e+00 2.22 -3.962737918e+00 -3.372847581e+00 -3.286794378e+00 2.24 -4.007720025e+00 -3.516211813e+00 -3.402428349e+00 2.26 -4.047677991e+00 -3.650179210e+00 -3.510760077e+00 2.28 -4.081371932e+00 -3.773611877e+00 -3.605876937e+00 2.30 -4.106528795e+00 -3.885722691e+00 -3.691741235e+00 2.32 -4.120165924e+00 -3.985255035e+00 -3.776759730e+00 2.34 -4.120407383e+00 -4.070355111e+00 -3.864544390e+00 2.36 -4.107413590e+00 -4.139789383e+00 -3.955710463e+00 2.38 -4.081845816e+00 -4.193325600e+00 -4.047617360e+00 2.40 -4.044608798e+00 -4.231813800e+00 -4.133309410e+00 2.42 -3.997024884e+00 -4.256962709e+00 -4.206325769e+00 2.44 -3.940679446e+00 -4.270723205e+00 -4.262601791e+00 2.46 -3.877375026e+00 -4.274767455e+00 -4.301575314e+00 2.48 -3.809011731e+00 -4.270321419e+00 -4.325596121e+00 2.50 -3.737340215e+00 -4.258272041e+00 -4.338535730e+00 2.52 -3.663718506e+00 -4.239132505e+00 -4.343388505e+00 2.54 -3.589038104e+00 -4.213056716e+00 -4.341559189e+00 2.56 -3.514290138e+00 -4.180480687e+00 -4.333511738e+00 2.58 -3.440990956e+00 -4.142078483e+00 -4.319520995e+00 2.60 -3.370809623e+00 -4.098468783e+00 -4.299534169e+00 2.62 -3.305561247e+00 -4.050214034e+00 -4.273364860e+00 2.64 -3.247222326e+00 -3.997832569e+00 -4.240953262e+00 2.66 -3.197756250e+00 -3.941854288e+00 -4.202258370e+00 2.68 -3.159010857e+00 -3.882729303e+00 -4.157348811e+00 2.70 -3.132604858e+00 -3.820956688e+00 -4.106432254e+00 2.72 -3.119949340e+00 -3.757207527e+00 -4.049857783e+00 2.74 -3.119765396e+00 -3.692313718e+00 -3.988093124e+00 2.76 -3.112931188e+00 -3.627200993e+00 -3.921760918e+00 2.78 -3.073637465e+00 -3.562836667e+00 -3.851906149e+00 2.80 -2.976798946e+00 -3.499987382e+00 -3.779587569e+00 2.82 -2.798601957e+00 -3.439155484e+00 -3.705819453e+00 2.84 -2.519334896e+00 -3.380539194e+00 -3.631530618e+00 2.86 -2.127671188e+00 -3.324221860e+00 -3.557649044e+00 2.88 -1.624578445e+00 -3.270431981e+00 -3.485145939e+00 2.90 -1.035144979e+00 -3.219572551e+00 -3.415056546e+00 2.92 -4.213789860e-01 -3.172176626e+00 -3.348519813e+00 2.94 1.679712362e-01 -3.129266383e+00 -3.286887735e+00 2.96 7.076474630e-01 -3.092119942e+00 -3.231669247e+00 2.98 1.190286049e+00 -3.061917266e+00 -3.184469922e+00 3.00 1.618279831e+00 -3.038304925e+00 -3.146931027e+00 3.02 1.996903844e+00 -3.014787568e+00 -3.120622026e+00 3.04 2.330500162e+00 -2.981841688e+00 -3.106757716e+00 3.06 2.621334658e+00 -2.929739362e+00 -3.105986121e+00 3.08 2.870140573e+00 -2.848629860e+00 -3.112484535e+00 3.10 3.077318857e+00 -2.728367379e+00 -3.106538445e+00 3.12 3.244051233e+00 -2.558758881e+00 -3.069974054e+00 3.14 3.372865573e+00 -2.329769788e+00 -2.991001935e+00 3.16 3.467199352e+00 -2.031704818e+00 -2.865075574e+00 3.18 3.531026271e+00 -1.655661918e+00 -2.693656301e+00 3.20 3.568508111e+00 -1.194618307e+00 -2.481209901e+00 3.22 3.583699653e+00 -6.595192678e-01 -2.232016502e+00 3.24 3.580427442e+00 -8.123658818e-02 -1.948930381e+00 3.26 3.562249147e+00 5.076281798e-01 -1.633091978e+00 3.28 3.532407888e+00 1.076639951e+00 -1.284806650e+00 3.30 3.493788322e+00 1.600269741e+00 -9.100849489e-01 3.32 3.448899644e+00 2.060503954e+00 -5.185765649e-01 3.34 3.399874110e+00 2.448288575e+00 -1.191806120e-01 3.36 3.348474116e+00 2.763066840e+00 2.798786754e-01 3.38 3.296117487e+00 3.010578716e+00 6.716685237e-01 3.40 3.243899927e+00 3.199852091e+00 1.050757829e+00 3.42 3.192608731e+00 3.340480045e+00 1.412763341e+00 3.44 3.142767408e+00 3.440771051e+00 1.754183946e+00 3.46 3.094748842e+00 3.507072368e+00 2.072257883e+00 3.48 3.048980038e+00 3.543920396e+00 2.364834544e+00 3.50 3.005792904e+00 3.554592318e+00 2.630255542e+00 3.52 2.965385300e+00 3.541733119e+00 2.867247906e+00 3.54 2.927836688e+00 3.507864671e+00 3.074826922e+00 3.56 2.893120051e+00 3.455684734e+00 3.252210223e+00 3.58 2.861115981e+00 3.387972511e+00 3.398744732e+00 3.60 2.831624203e+00 3.307276852e+00 3.513849327e+00 3.62 2.804376067e+00 3.216001318e+00 3.596979529e+00 3.64 2.779043342e+00 3.116410901e+00 3.647625650e+00 3.66 2.755249493e+00 3.010631813e+00 3.665357519e+00 3.68 2.732575924e+00 2.900634734e+00 3.649902262e+00 3.70 2.710575573e+00 2.788226439e+00 3.601321356e+00 3.72 2.688988300e+00 2.675049740e+00 3.520356072e+00 3.74 2.667768785e+00 2.562584777e+00 3.408731111e+00 3.76 2.646867046e+00 2.452152688e+00 3.269422490e+00 3.78 2.626207008e+00 2.344918151e+00 3.106840076e+00 3.80 2.605697854e+00 2.241897264e+00 2.926812422e+00 3.82 2.585234418e+00 2.143960257e+00 2.736273574e+00 3.84 2.564699103e+00 2.051840182e+00 2.542640185e+00 3.86 2.543954149e+00 1.966134948e+00 2.352970626e+00 3.88 2.522806974e+00 1.887311460e+00 2.173180037e+00 3.90 2.501005488e+00 1.816018917e+00 2.007406422e+00 3.92 2.478215439e+00 1.756412575e+00 1.857780207e+00 3.94 2.454068811e+00 1.711254874e+00 1.724650503e+00 3.96 2.428170384e+00 1.679687470e+00 1.607073727e+00 3.98 2.400097526e+00 1.658892038e+00 1.503404974e+00 4.00 2.369395738e+00 1.645351303e+00 1.411843728e+00 4.02 2.335575053e+00 1.635715210e+00 1.330811098e+00 4.04 2.298108252e+00 1.627338655e+00 1.259161753e+00 4.06 2.256414102e+00 1.618555713e+00 1.196232862e+00 4.08 2.209784746e+00 1.608746188e+00 1.141797511e+00 4.10 2.157434263e+00 1.598246944e+00 1.095939608e+00 4.12 2.098534743e+00 1.588151646e+00 1.058860129e+00 4.14 2.032224209e+00 1.580020683e+00 1.030462321e+00 4.16 1.957626262e+00 1.575559362e+00 1.010456933e+00 4.18 1.873878303e+00 1.576321939e+00 9.984928312e-01 4.20 1.780180628e+00 1.583404190e+00 9.941654309e-01 4.22 1.675864658e+00 1.597172543e+00 9.970349829e-01 4.24 1.560483832e+00 1.617027486e+00 1.006625908e+00 4.26 1.433949923e+00 1.641227991e+00 1.022432560e+00 4.28 1.296954494e+00 1.666914889e+00 1.043928241e+00 4.30 1.151079193e+00 1.692291677e+00 1.070568226e+00 4.32 9.987483968e-01 1.716713441e+00 1.101799759e+00 4.34 8.433122082e-01 1.739521834e+00 1.137064933e+00 4.36 6.890237170e-01 1.760063523e+00 1.175806270e+00 4.38 5.408600413e-01 1.777695527e+00 1.217472165e+00 4.40 4.041634093e-01 1.791788838e+00 1.261519963e+00 4.42 2.841105298e-01 1.801736787e+00 1.307420773e+00 4.44 1.850975128e-01 1.806964902e+00 1.354659992e+00 4.46 1.101600784e-01 1.806948123e+00 1.402742075e+00 4.48 6.058115991e-02 1.801231065e+00 1.451191044e+00 4.50 3.576927723e-02 1.789456231e+00 1.499552042e+00 4.52 3.347543254e-02 1.771416517e+00 1.547391766e+00 4.54 5.027496579e-02 1.747265176e+00 1.594341153e+00 4.56 8.213575356e-02 1.717564794e+00 1.640212532e+00 4.58 1.249363971e-01 1.683166690e+00 1.684869195e+00 4.60 1.748487031e-01 1.645208013e+00 1.728181271e+00 4.62 2.286243755e-01 1.605109520e+00 1.770026269e+00 4.64 2.837205182e-01 1.564528939e+00 1.810288366e+00 4.66 3.382997950e-01 1.525264983e+00 1.848856181e+00 4.68 3.911989070e-01 1.489115674e+00 1.885624091e+00 4.70 4.418201687e-01 1.457700815e+00 1.920490436e+00 4.72 4.899231081e-01 1.432283154e+00 1.953355118e+00 4.74 5.354764800e-01 1.413625732e+00 1.984120707e+00 4.76 5.784377895e-01 1.401912106e+00 2.012687391e+00 4.78 6.184648503e-01 1.396735136e+00 2.038924664e+00 4.80 6.551424842e-01 1.397189490e+00 2.062669018e+00 4.82 6.880744371e-01 1.402042098e+00 2.083750672e+00 4.84 7.169118382e-01 1.409883031e+00 2.101992658e+00 4.86 7.413811096e-01 1.419279056e+00 2.117209652e+00 4.88 7.613051289e-01 1.428892165e+00 2.129205189e+00 4.90 7.766156860e-01 1.437559439e+00 2.137768935e+00 4.92 7.873535879e-01 1.444331204e+00 2.142675321e+00 4.94 7.936550095e-01 1.448474376e+00 2.143680724e+00 4.96 7.957299072e-01 1.449453109e+00 2.140520595e+00 4.98 7.938362981e-01 1.446897289e+00 2.132907992e+00 5.00 7.882477642e-01 1.440562495e+00 2.120532293e+00 5.02 7.792273495e-01 1.430287372e+00 2.103056314e+00 5.04 7.670082860e-01 1.415944430e+00 2.080118197e+00 5.06 7.517816348e-01 1.397312272e+00 2.051331769e+00 5.08 7.336936530e-01 1.374102708e+00 2.016289734e+00 5.10 7.128464081e-01 1.346023719e+00 1.974568801e+00 5.12 6.893076000e-01 1.312789683e+00 1.925741276e+00 5.14 6.631206345e-01 1.274131022e+00 1.869387712e+00 5.16 6.343212345e-01 1.229807159e+00 1.805114864e+00 5.18 6.029549531e-01 1.179627386e+00 1.732585120e+00 5.20 5.690957239e-01 1.123470473e+00 1.651545699e+00 5.22 5.328740875e-01 1.061344697e+00 1.561914338e+00 5.24 4.945403450e-01 9.935586375e-01 1.464021108e+00 5.26 4.544399327e-01 9.206502794e-01 1.358527382e+00 5.28 4.130014556e-01 8.433625334e-01 1.246404310e+00 5.30 3.707385270e-01 7.626629175e-01 1.128970284e+00 5.32 3.282451767e-01 6.797505355e-01 1.007909448e+00 5.34 2.861821623e-01 5.960398902e-01 8.852552235e-01 5.36 2.452531916e-01 5.131177998e-01 7.633316768e-01 5.38 2.061709476e-01 4.326695013e-01 6.446457827e-01 5.40 1.696159801e-01 3.563800496e-01 5.317386042e-01 5.42 1.361895038e-01 2.858124950e-01 4.269977045e-01 5.44 1.063700592e-01 2.222868699e-01 3.324671575e-01 5.46 8.047667367e-02 1.667716152e-01 2.496743794e-01 5.48 5.862864729e-02 1.198062043e-01 1.795079857e-01 5.50 4.078328918e-02 8.145586114e-02 1.221657622e-01 5.52 2.675663549e-02 5.141255559e-02 7.718376830e-02 5.54 1.619402519e-02 2.897577011e-02 4.349524197e-02 5.56 8.633741706e-03 1.315720120e-02 1.973565843e-02 5.58 3.557688666e-03 2.853470787e-03 4.275397032e-03 5.60 4.392648342e-04 -3.118698117e-03 -4.679575929e-03 5.62 -1.220276560e-03 -5.905596276e-03 -8.857008583e-03 5.64 -1.866097719e-03 -6.530722419e-03 -9.793854036e-03 5.66 -1.872890731e-03 -5.850066971e-03 -8.773321323e-03 5.68 -1.537540324e-03 -4.536272923e-03 -6.803392490e-03 5.70 -1.079168579e-03 -3.079613261e-03 -4.618977293e-03 5.72 -6.430757759e-04 -1.797024766e-03 -2.695393877e-03 5.74 -3.098064998e-04 -8.539319434e-04 -1.280866783e-03 5.76 -1.063311737e-04 -2.906420712e-04 -4.359595849e-04 5.78 -1.763708964e-05 -4.798435136e-05 -7.197643212e-05 5.80 2.934405382e-09 4.104254179e-09 6.156381289e-09 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