# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = FeMn2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 7.704860072e+04 1.02 6.069925896e+04 1.04 4.803598629e+04 1.06 3.817992890e+04 1.08 3.047284905e+04 1.10 2.441904899e+04 1.12 1.964327250e+04 1.14 1.586000101e+04 1.16 1.285093199e+04 1.18 1.044836931e+04 1.20 8.522907088e+03 1.22 6.974249774e+03 1.24 5.724334380e+03 1.26 4.712153602e+03 1.28 3.889840697e+03 1.30 3.219694456e+03 1.32 2.671910807e+03 1.34 2.222844341e+03 1.36 1.853669932e+03 1.38 1.549349728e+03 1.40 1.297832222e+03 1.42 1.089428378e+03 1.44 9.163245015e+02 1.46 7.722008680e+02 1.48 6.519314131e+02 1.50 5.513468559e+02 1.52 4.670466019e+02 1.54 3.962497205e+02 1.56 3.366759700e+02 1.58 2.864508637e+02 1.60 2.440300522e+02 1.62 2.081380437e+02 1.64 1.777186220e+02 1.66 1.518953850e+02 1.68 1.299395974e+02 1.70 1.112440364e+02 1.72 9.530177725e+01 1.74 8.168885037e+01 1.76 7.004991472e+01 1.78 6.008645825e+01 1.80 5.154733980e+01 1.82 4.422096662e+01 1.84 3.792864587e+01 1.86 3.251926275e+01 1.88 2.786488154e+01 1.90 2.385704166e+01 1.92 2.040368050e+01 1.94 1.742645258e+01 1.96 1.485848216e+01 1.98 1.264254237e+01 2.00 1.072971075e+01 2.02 9.078141491e+00 2.04 7.652001752e+00 2.06 6.420489076e+00 2.08 5.357142610e+00 2.10 4.439213603e+00 2.12 3.647113199e+00 2.14 2.963961513e+00 2.16 2.375206165e+00 2.18 1.868299054e+00 2.20 1.432422243e+00 2.22 1.058228325e+00 2.24 7.375503730e-01 2.26 4.632991914e-01 2.28 2.293404865e-01 2.30 3.036396035e-02 2.32 -1.382226122e-01 2.34 -2.803843304e-01 2.36 -3.995906158e-01 2.38 -4.989282817e-01 2.40 -5.810936162e-01 2.42 -6.484354188e-01 2.44 -7.029978519e-01 2.46 -7.465572167e-01 2.48 -7.806535084e-01 2.50 -8.066174824e-01 2.52 -8.255938563e-01 2.54 -8.385611816e-01 2.56 -8.463489221e-01 2.58 -8.496718225e-01 2.60 -8.491714544e-01 2.62 -8.453934129e-01 2.64 -8.388037678e-01 2.66 -8.298397635e-01 2.68 -8.188959880e-01 2.70 -8.063154738e-01 2.72 -7.923860677e-01 2.74 -7.773484826e-01 2.76 -7.614112158e-01 2.78 -7.447547080e-01 2.80 -7.275345718e-01 2.82 -7.098843596e-01 2.84 -6.919179291e-01 2.86 -6.737314602e-01 2.88 -6.554096663e-01 2.90 -6.370372019e-01 2.92 -6.186910443e-01 2.94 -6.004394930e-01 2.96 -5.823431863e-01 2.98 -5.644559597e-01 3.00 -5.468255636e-01 3.02 -5.294942584e-01 3.04 -5.124993015e-01 3.06 -4.958733398e-01 3.08 -4.796447179e-01 3.10 -4.638377136e-01 3.12 -4.484727081e-01 3.14 -4.335662991e-01 3.16 -4.191313130e-01 3.18 -4.051734640e-01 3.20 -3.916898708e-01 3.22 -3.786746704e-01 3.24 -3.661194219e-01 3.26 -3.540129303e-01 3.28 -3.423410463e-01 3.30 -3.310864451e-01 3.32 -3.202302065e-01 3.34 -3.097575519e-01 3.36 -2.996530751e-01 3.38 -2.898988496e-01 3.40 -2.804742167e-01 3.42 -2.713555634e-01 3.44 -2.625160915e-01 3.46 -2.539270667e-01 3.48 -2.455744357e-01 3.50 -2.374551730e-01 3.52 -2.295668169e-01 3.54 -2.219072396e-01 3.56 -2.144746001e-01 3.58 -2.072672942e-01 3.60 -2.002839008e-01 3.62 -1.935231256e-01 3.64 -1.869837418e-01 3.66 -1.806645292e-01 3.68 -1.745642101e-01 3.70 -1.686813850e-01 3.72 -1.630144659e-01 3.74 -1.575616077e-01 3.76 -1.523206402e-01 3.78 -1.472889970e-01 3.80 -1.424636453e-01 3.82 -1.378410136e-01 3.84 -1.334169198e-01 3.86 -1.291864978e-01 3.88 -1.251441245e-01 3.90 -1.212833458e-01 3.92 -1.175968020e-01 3.94 -1.140761541e-01 3.96 -1.107120084e-01 3.98 -1.074938422e-01 4.00 -1.044099279e-01 4.02 -1.014472586e-01 4.04 -9.859147250e-02 4.06 -9.582856784e-02 4.08 -9.315271837e-02 4.10 -9.056097305e-02 4.12 -8.805048266e-02 4.14 -8.561849553e-02 4.16 -8.326235472e-02 4.18 -8.097949508e-02 4.20 -7.876744041e-02 4.22 -7.662380070e-02 4.24 -7.454626933e-02 4.26 -7.253262035e-02 4.28 -7.058070584e-02 4.30 -6.868845330e-02 4.32 -6.685386310e-02 4.34 -6.507500601e-02 4.36 -6.335002077e-02 4.38 -6.167711177e-02 4.40 -6.005454671e-02 4.42 -5.848065445e-02 4.44 -5.695382277e-02 4.46 -5.547249635e-02 4.48 -5.403499266e-02 4.50 -5.263898742e-02 4.52 -5.128212419e-02 4.54 -4.996220226e-02 4.56 -4.867717129e-02 4.58 -4.742512599e-02 4.60 -4.620430085e-02 4.62 -4.501306493e-02 4.64 -4.384991662e-02 4.66 -4.271347853e-02 4.68 -4.160249233e-02 4.70 -4.051581365e-02 4.72 -3.945240710e-02 4.74 -3.841134118e-02 4.76 -3.739178330e-02 4.78 -3.639299487e-02 4.80 -3.541432636e-02 4.82 -3.445521236e-02 4.84 -3.351516680e-02 4.86 -3.259377805e-02 4.88 -3.169070415e-02 4.90 -3.080566799e-02 4.92 -2.993845260e-02 4.94 -2.908889641e-02 4.96 -2.825688851e-02 4.98 -2.744236401e-02 5.00 -2.664529936e-02 5.02 -2.586570770e-02 5.04 -2.510363428e-02 5.06 -2.435915182e-02 5.08 -2.363235596e-02 5.10 -2.292336070e-02 5.12 -2.223229382e-02 5.14 -2.155929243e-02 5.16 -2.090447674e-02 5.18 -2.026748230e-02 5.20 -1.964750919e-02 5.22 -1.904381472e-02 5.24 -1.845572871e-02 5.26 -1.788264645e-02 5.28 -1.732402189e-02 5.30 -1.677936063e-02 5.32 -1.624821305e-02 5.34 -1.573016736e-02 5.36 -1.522484268e-02 5.38 -1.473188214e-02 5.40 -1.425094592e-02 5.42 -1.378170435e-02 5.44 -1.332383100e-02 5.46 -1.287699572e-02 5.48 -1.244085775e-02 5.50 -1.201505877e-02 5.52 -1.159921600e-02 5.54 -1.119291527e-02 5.56 -1.079570409e-02 5.58 -1.040708472e-02 5.60 -1.002650727e-02 5.62 -9.653362781e-03 5.64 -9.286976254e-03 5.66 -8.926599778e-03 5.68 -8.571405582e-03 5.70 -8.220479122e-03 5.72 -7.872814560e-03 5.74 -7.527758262e-03 5.76 -7.185585423e-03 5.78 -6.846712224e-03 5.80 -6.511570824e-03 5.82 -6.180606506e-03 5.84 -5.854274825e-03 5.86 -5.533038751e-03 5.88 -5.217365818e-03 5.90 -4.907725272e-03 5.92 -4.604585213e-03 5.94 -4.308409745e-03 5.96 -4.019656120e-03 5.98 -3.738771888e-03 6.00 -3.466192040e-03