# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Cr-Mn # implementation = 2017--Choi-W-M--Cr-Mn--LAMMPS--ipr1 # composition = Cr3Mn # 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 7.798988623e+02 nan nan 0.86 7.191708431e+02 nan nan 0.88 6.629432375e+02 nan nan 0.90 6.108949757e+02 nan nan 0.92 5.627271296e+02 7.505646065e+02 nan 0.94 5.181614012e+02 6.964344625e+02 8.051223823e+02 0.96 4.769387609e+02 6.459987838e+02 7.502863691e+02 0.98 4.388182013e+02 5.990157162e+02 6.989680115e+02 1.00 4.035754824e+02 5.552586795e+02 6.509517565e+02 1.02 3.710019227e+02 5.145154333e+02 6.060347682e+02 1.04 3.409033644e+02 4.765871979e+02 5.640261987e+02 1.06 3.130993012e+02 4.412878282e+02 5.247465005e+02 1.08 2.874219606e+02 4.084430334e+02 4.880268337e+02 1.10 2.637154258e+02 3.778896468e+02 4.537084459e+02 1.12 2.418347734e+02 3.494749432e+02 4.216420045e+02 1.14 2.216453446e+02 3.230559926e+02 3.916870571e+02 1.16 2.030220798e+02 2.984990527e+02 3.637115277e+02 1.18 1.858489454e+02 2.756789979e+02 3.375912391e+02 1.20 1.700182268e+02 2.544787830e+02 3.132094617e+02 1.22 1.554298838e+02 2.347889387e+02 2.904564863e+02 1.24 1.419910189e+02 2.165071010e+02 2.692291738e+02 1.26 1.296153827e+02 1.995375667e+02 2.494305495e+02 1.28 1.182229561e+02 1.837908715e+02 2.309695454e+02 1.30 1.077395348e+02 1.691833966e+02 2.137606632e+02 1.32 9.809627741e+01 1.556370013e+02 1.977236431e+02 1.34 8.922930919e+01 1.430786769e+02 1.827831524e+02 1.36 8.107928254e+01 1.314402225e+02 1.688684926e+02 1.38 7.359116884e+01 1.206579401e+02 1.559133232e+02 1.40 6.671400680e+01 1.106723485e+02 1.438554018e+02 1.42 6.040061337e+01 1.014279144e+02 1.326363551e+02 1.44 5.460732534e+01 9.287279643e+01 1.222015265e+02 1.46 4.929373029e+01 8.495861297e+01 1.124996693e+02 1.48 4.442238971e+01 7.764022260e+01 1.034827011e+02 1.50 3.995863868e+01 7.087551539e+01 9.510551843e+01 1.52 3.587042348e+01 6.462521750e+01 8.732582279e+01 1.54 3.212812020e+01 5.885270784e+01 8.010395577e+01 1.56 2.870445603e+01 5.352384615e+01 7.340274285e+01 1.58 2.557428191e+01 4.860681187e+01 6.718734653e+01 1.60 2.271432878e+01 4.407195315e+01 6.142512758e+01 1.62 2.010307225e+01 3.989164524e+01 5.608551387e+01 1.64 1.772060414e+01 3.604015904e+01 5.113985016e+01 1.66 1.554850478e+01 3.249354044e+01 4.656120856e+01 1.68 1.356975314e+01 2.922948867e+01 4.232438428e+01 1.70 1.176865963e+01 2.622724596e+01 3.840582013e+01 1.72 1.013077914e+01 2.346749571e+01 3.478350236e+01 1.74 8.642772137e+00 2.093226704e+01 3.143686291e+01 1.76 7.292320786e+00 1.860484551e+01 2.834668777e+01 1.78 6.068037295e+00 1.646968945e+01 2.549503111e+01 1.80 4.959287367e+00 1.451235168e+01 2.286513496e+01 1.82 3.956231425e+00 1.271940619e+01 2.044135324e+01 1.84 3.049829819e+00 1.107837958e+01 1.820908071e+01 1.86 2.231780795e+00 9.577686909e+00 1.615468645e+01 1.88 1.494463175e+00 8.206571473e+00 1.426545406e+01 1.90 8.308950107e-01 6.955045258e+00 1.252959586e+01 1.92 2.346827150e-01 5.813836844e+00 1.093618890e+01 1.94 -3.000412369e-01 4.774346890e+00 9.475027084e+00 1.96 -7.786929462e-01 3.828602266e+00 8.136572571e+00 1.98 -1.206278789e+00 2.969212930e+00 6.911915244e+00 2.00 -1.587380582e+00 2.189331646e+00 5.792734485e+00 2.02 -1.926186640e+00 1.482616369e+00 4.771263108e+00 2.04 -2.226523953e+00 8.431951022e-01 3.840253319e+00 2.06 -2.491832454e+00 2.656331035e-01 2.992944629e+00 2.08 -2.725121482e+00 -2.550977337e-01 2.223033599e+00 2.10 -2.929139946e+00 -7.236474568e-01 1.524645315e+00 2.12 -3.106419993e+00 -1.144314713e+00 8.923065242e-01 2.14 -3.259292946e+00 -1.521071623e+00 3.209203253e-01 2.16 -3.389904090e+00 -1.857586950e+00 -1.942576322e-01 2.18 -3.500230988e+00 -2.157253848e+00 -6.576692188e-01 2.20 -3.592109983e+00 -2.423216439e+00 -1.073558068e+00 2.22 -3.667230149e+00 -2.658354447e+00 -1.445881422e+00 2.24 -3.727138676e+00 -2.865319489e+00 -1.778295143e+00 2.26 -3.773248350e+00 -3.046555136e+00 -2.074175309e+00 2.28 -3.806810343e+00 -3.204312004e+00 -2.336638313e+00 2.30 -3.828945310e+00 -3.340661812e+00 -2.568559593e+00 2.32 -3.840682957e+00 -3.457510464e+00 -2.772591083e+00 2.34 -3.842968911e+00 -3.556610232e+00 -2.951177472e+00 2.36 -3.836670471e+00 -3.639571079e+00 -3.106571333e+00 2.38 -3.822581928e+00 -3.707871194e+00 -3.240847222e+00 2.40 -3.801429465e+00 -3.762866793e+00 -3.355914787e+00 2.42 -3.773875674e+00 -3.805801208e+00 -3.453530977e+00 2.44 -3.740523706e+00 -3.837813346e+00 -3.535311387e+00 2.46 -3.701921087e+00 -3.859945529e+00 -3.602740818e+00 2.48 -3.658563205e+00 -3.873150767e+00 -3.657183088e+00 2.50 -3.610896444e+00 -3.878299276e+00 -3.699889812e+00 2.52 -3.559311392e+00 -3.876158420e+00 -3.731969426e+00 2.54 -3.504138861e+00 -3.867366679e+00 -3.754347346e+00 2.56 -3.445671720e+00 -3.852488225e+00 -3.767847134e+00 2.58 -3.384169180e+00 -3.832043395e+00 -3.773235609e+00 2.60 -3.319858674e+00 -3.806512801e+00 -3.771228498e+00 2.62 -3.252937841e+00 -3.776339656e+00 -3.762493508e+00 2.64 -3.183576715e+00 -3.741931926e+00 -3.747653223e+00 2.66 -3.111920273e+00 -3.703664310e+00 -3.727287831e+00 2.68 -3.038091518e+00 -3.661880060e+00 -3.701937694e+00 2.70 -2.962195316e+00 -3.616892648e+00 -3.672105773e+00 2.72 -2.884323228e+00 -3.568987298e+00 -3.638259904e+00 2.74 -2.804559620e+00 -3.518422378e+00 -3.600834947e+00 2.76 -2.722989287e+00 -3.465430697e+00 -3.560234809e+00 2.78 -2.639706801e+00 -3.410220702e+00 -3.516834344e+00 2.80 -2.554827652e+00 -3.352977627e+00 -3.470981149e+00 2.82 -2.468501014e+00 -3.293864610e+00 -3.422997243e+00 2.84 -2.380923606e+00 -3.233023864e+00 -3.373180655e+00 2.86 -2.292353655e+00 -3.170577940e+00 -3.321806912e+00 2.88 -2.203123370e+00 -3.106631183e+00 -3.269130436e+00 2.90 -2.113647783e+00 -3.041271511e+00 -3.215385864e+00 2.92 -2.024427385e+00 -2.974572626e+00 -3.160789277e+00 2.94 -1.936041992e+00 -2.906596843e+00 -3.105539357e+00 2.96 -1.849133823e+00 -2.837398716e+00 -3.049818477e+00 2.98 -1.764379134e+00 -2.767029636e+00 -2.993793708e+00 3.00 -1.682449722e+00 -2.695543583e+00 -2.937617777e+00 3.02 -1.603967952e+00 -2.623004116e+00 -2.881429949e+00 3.04 -1.529460964e+00 -2.549492583e+00 -2.825356858e+00 3.06 -1.459320835e+00 -2.475117319e+00 -2.769513277e+00 3.08 -1.393777023e+00 -2.400023316e+00 -2.714002836e+00 3.10 -1.332885562e+00 -2.324401478e+00 -2.658918686e+00 3.12 -1.276536439e+00 -2.248496199e+00 -2.604343947e+00 3.14 -1.224477303e+00 -2.172609668e+00 -2.550334152e+00 3.16 -1.176349011e+00 -2.097101154e+00 -2.496874887e+00 3.18 -1.131726961e+00 -2.022379766e+00 -2.444050964e+00 3.20 -1.090162111e+00 -1.948889777e+00 -2.392177864e+00 3.22 -1.051216578e+00 -1.877088745e+00 -2.341104697e+00 3.24 -1.014490536e+00 -1.807420087e+00 -2.290862308e+00 3.26 -9.796390282e-01 -1.740283133e+00 -2.241478601e+00 3.28 -9.463791316e-01 -1.676004713e+00 -2.192975082e+00 3.30 -9.144891233e-01 -1.614816489e+00 -2.145367152e+00 3.32 -8.838020253e-01 -1.556841518e+00 -2.098664390e+00 3.34 -8.541960266e-01 -1.502091939e+00 -2.052870817e+00 3.36 -8.255839783e-01 -1.450477708e+00 -2.007985166e+00 3.38 -7.979035807e-01 -1.401824461e+00 -1.964001153e+00 3.40 -7.711092205e-01 -1.355897252e+00 -1.920907756e+00 3.42 -7.451658058e-01 -1.312426431e+00 -1.878689523e+00 3.44 -7.200445049e-01 -1.271132162e+00 -1.837326914e+00 3.46 -6.957200423e-01 -1.231744934e+00 -1.796796675e+00 3.48 -6.721691225e-01 -1.194020482e+00 -1.757072270e+00 3.50 -6.493695875e-01 -1.157748714e+00 -1.718124375e+00 3.52 -6.273000052e-01 -1.122757086e+00 -1.679921425e+00 3.54 -6.059394879e-01 -1.088909555e+00 -1.642430241e+00 3.56 -5.852676194e-01 -1.056102496e+00 -1.605616710e+00 3.58 -5.652644301e-01 -1.024258984e+00 -1.569446523e+00 3.60 -5.458842105e-01 -9.933226468e-01 -1.533885960e+00 3.62 -5.224862055e-01 -9.632519558e-01 -1.498902680e+00 3.64 -4.704773569e-01 -9.340154488e-01 -1.464466512e+00 3.66 -4.274426465e-01 -9.055880850e-01 -1.430550191e+00 3.68 -5.255700931e-01 -8.779486773e-01 -1.397130013e+00 3.70 -5.117105529e-01 -8.510782219e-01 -1.364186370e+00 3.72 -4.983717815e-01 -8.249588945e-01 -1.331704119e+00 3.74 -4.855280076e-01 -7.995734958e-01 -1.299672777e+00 3.76 -4.731525381e-01 -7.749051739e-01 -1.268086505e+00 3.78 -4.612177621e-01 -7.509373008e-01 -1.236943903e+00 3.80 -4.496951922e-01 -7.276534282e-01 -1.206247602e+00 3.82 -4.385555547e-01 -7.049928212e-01 -1.176003701e+00 3.84 -4.277689360e-01 -6.790849819e-01 -1.146221086e+00 3.86 -4.173049982e-01 -6.324670917e-01 -1.116910666e+00 3.88 -4.071332663e-01 -5.477981200e-01 -1.088084581e+00 3.90 -3.972234919e-01 -4.823140013e-01 -1.059755439e+00 3.92 -3.875460901e-01 -4.673786460e-01 -1.031935611e+00 3.94 -3.780693312e-01 -4.528777417e-01 -1.004636623e+00 3.96 -3.660084733e-01 -4.388001758e-01 -9.778686685e-01 3.98 -3.306338170e-01 -4.251350227e-01 -9.516402467e-01 4.00 -2.309033705e-01 -4.118715483e-01 -9.259579324e-01 4.02 -1.522298498e-01 -3.989992129e-01 -9.008262656e-01 4.04 -1.371465036e-01 -3.865076743e-01 -8.762477454e-01 4.06 -1.327457646e-01 -3.743867898e-01 -8.522229104e-01 4.08 -1.284829997e-01 -3.626266172e-01 -8.287504818e-01 4.10 -1.243541444e-01 -3.512174166e-01 -8.058275505e-01 4.12 -1.203552327e-01 -3.401496502e-01 -7.834497857e-01 4.14 -1.164823964e-01 -3.294139827e-01 -7.616116514e-01 4.16 -1.127318645e-01 -3.190012808e-01 -7.403066162e-01 4.18 -1.090999620e-01 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