# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = CrFe2 # 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 2024-11-27 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 3.743612455e+02 0.90 3.564098701e+02 0.92 3.393421387e+02 0.94 3.235305227e+02 0.96 3.096769974e+02 0.98 2.975247047e+02 1.00 2.861724707e+02 1.02 2.749860579e+02 1.04 2.640859284e+02 1.06 2.535876842e+02 1.08 2.419475688e+02 1.10 2.292150417e+02 1.12 2.156937940e+02 1.14 2.019023147e+02 1.16 1.876554714e+02 1.18 1.728413973e+02 1.20 1.579309424e+02 1.22 1.434937371e+02 1.24 1.298619724e+02 1.26 1.172019946e+02 1.28 1.055987311e+02 1.30 9.505158739e+01 1.32 8.534002784e+01 1.34 7.617522205e+01 1.36 6.755213322e+01 1.38 5.956670275e+01 1.40 5.228950222e+01 1.42 4.565860006e+01 1.44 3.960196604e+01 1.46 3.405902417e+01 1.48 2.904370328e+01 1.50 2.460937878e+01 1.52 2.079085995e+01 1.54 1.757546525e+01 1.56 1.488846436e+01 1.58 1.262970613e+01 1.60 1.071650865e+01 1.62 9.085449024e+00 1.64 7.689660262e+00 1.66 6.488898418e+00 1.68 5.445048826e+00 1.70 4.528289258e+00 1.72 3.716322600e+00 1.74 2.992483703e+00 1.76 2.343537269e+00 1.78 1.757457111e+00 1.80 1.225147101e+00 1.82 7.410512664e-01 1.84 3.017215217e-01 1.86 -9.979558880e-02 1.88 -4.690797026e-01 1.90 -8.039641343e-01 1.92 -1.102204411e+00 1.94 -1.366109816e+00 1.96 -1.596977652e+00 1.98 -1.796846619e+00 2.00 -1.969733599e+00 2.02 -2.120431266e+00 2.04 -2.253415365e+00 2.06 -2.373044359e+00 2.08 -2.484129804e+00 2.10 -2.590225146e+00 2.12 -2.692067073e+00 2.14 -2.789814952e+00 2.16 -2.882892579e+00 2.18 -2.969851413e+00 2.20 -3.048341615e+00 2.22 -3.116071113e+00 2.24 -3.171131410e+00 2.26 -3.212617655e+00 2.28 -3.240651767e+00 2.30 -3.257200335e+00 2.32 -3.266612216e+00 2.34 -3.274988194e+00 2.36 -3.287232527e+00 2.38 -3.304335567e+00 2.40 -3.323643443e+00 2.42 -3.341366146e+00 2.44 -3.354948193e+00 2.46 -3.363522854e+00 2.48 -3.367094032e+00 2.50 -3.365788191e+00 2.52 -3.359753177e+00 2.54 -3.349161522e+00 2.56 -3.334210039e+00 2.58 -3.315118868e+00 2.60 -3.292130239e+00 2.62 -3.265507109e+00 2.64 -3.235537285e+00 2.66 -3.202538393e+00 2.68 -3.166845253e+00 2.70 -3.128801693e+00 2.72 -3.088695360e+00 2.74 -3.046776119e+00 2.76 -3.003300796e+00 2.78 -2.958534406e+00 2.80 -2.912755818e+00 2.82 -2.866268874e+00 2.84 -2.819405554e+00 2.86 -2.772503043e+00 2.88 -2.725873429e+00 2.90 -2.679794205e+00 2.92 -2.634427715e+00 2.94 -2.589870909e+00 2.96 -2.546200181e+00 2.98 -2.503293280e+00 3.00 -2.460925161e+00 3.02 -2.418856127e+00 3.04 -2.376827251e+00 3.06 -2.334548157e+00 3.08 -2.291691357e+00 3.10 -2.247890235e+00 3.12 -2.202732340e+00 3.14 -2.155755873e+00 3.16 -2.106455288e+00 3.18 -2.054343750e+00 3.20 -1.999089145e+00 3.22 -1.940548698e+00 3.24 -1.879001757e+00 3.26 -1.815323717e+00 3.28 -1.751095077e+00 3.30 -1.688495150e+00 3.32 -1.629810762e+00 3.34 -1.576700152e+00 3.36 -1.529653250e+00 3.38 -1.488014466e+00 3.40 -1.450458139e+00 3.42 -1.415564980e+00 3.44 -1.382226340e+00 3.46 -1.349760135e+00 3.48 -1.317891486e+00 3.50 -1.286564073e+00 3.52 -1.255733144e+00 3.54 -1.225346100e+00 3.56 -1.195340773e+00 3.58 -1.165643014e+00 3.60 -1.136163488e+00 3.62 -1.106795235e+00 3.64 -1.077409677e+00 3.66 -1.047854676e+00 3.68 -1.017954525e+00 3.70 -9.875143561e-01 3.72 -9.563351080e-01 3.74 -9.242502804e-01 3.76 -8.911790530e-01 3.78 -8.571680012e-01 3.80 -8.224412266e-01 3.82 -7.874428070e-01 3.84 -7.529542236e-01 3.86 -7.204369051e-01 3.88 -6.805643545e-01 3.90 -6.453499623e-01 3.92 -6.190035519e-01 3.94 -5.987273536e-01 3.96 -5.818059651e-01 3.98 -5.665492581e-01 4.00 -5.520832178e-01 4.02 -5.381290537e-01 4.04 -5.246700264e-01 4.06 -5.117075360e-01 4.08 -4.992447632e-01 4.10 -4.872677760e-01 4.12 -4.757603436e-01 4.14 -4.646900528e-01 4.16 -4.540258029e-01 4.18 -4.437542727e-01 4.20 -4.338618888e-01 4.22 -4.243346783e-01 4.24 -4.151581763e-01 4.26 -4.062659909e-01 4.28 -3.974681131e-01 4.30 -3.888352837e-01 4.32 -3.804444255e-01 4.34 -3.723506685e-01 4.36 -3.645909795e-01 4.38 -3.571872582e-01 4.40 -3.501489588e-01 4.42 -3.434786048e-01 4.44 -3.372218345e-01 4.46 -3.315059221e-01 4.48 -3.261454361e-01 4.50 -3.209576486e-01 4.52 -3.158019443e-01 4.54 -3.105725065e-01 4.56 -3.051921164e-01 4.58 -2.996069062e-01 4.60 -2.937819302e-01 4.62 -2.876974349e-01 4.64 -2.813457254e-01 4.66 -2.747285403e-01 4.68 -2.678548603e-01 4.70 -2.607390844e-01 4.72 -2.533995172e-01 4.74 -2.458571182e-01 4.76 -2.380991844e-01 4.78 -2.301587960e-01 4.80 -2.221160594e-01 4.82 -2.140371698e-01 4.84 -2.059763288e-01 4.86 -1.979773998e-01 4.88 -1.900753199e-01 4.90 -1.822973025e-01 4.92 -1.746638524e-01 4.94 -1.671896166e-01 4.96 -1.598840824e-01 4.98 -1.527521343e-01 5.00 -1.457944872e-01 5.02 -1.390079893e-01 5.04 -1.323858110e-01 5.06 -1.259175129e-01 5.08 -1.195890046e-01 5.10 -1.133823820e-01 5.12 -1.072756805e-01 5.14 -1.012425484e-01 5.16 -9.525192059e-02 5.18 -8.926780719e-02 5.20 -8.324942033e-02 5.22 -7.715202414e-02 5.24 -7.092911671e-02 5.26 -6.453686586e-02 5.28 -5.794194755e-02 5.30 -5.113391007e-02 5.32 -4.414226075e-02 5.34 -3.705595610e-02 5.36 -3.003852034e-02 5.38 -2.332717921e-02 5.40 -1.720413045e-02 5.42 -1.193823553e-02 5.44 -7.714869659e-03 5.46 -4.585987898e-03 5.48 -2.465220513e-03 5.50 -1.166731435e-03 5.52 -4.639296808e-04 5.54 -1.414722894e-04 5.56 -2.681996599e-05 5.58 -1.605793978e-06 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00