# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--LAMMPS--ipr1 # composition = Cr2H # 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 4.173766301e+02 0.98 4.151469005e+02 1.00 4.130050746e+02 1.02 4.109689765e+02 1.04 4.090760572e+02 1.06 4.072183812e+02 1.08 4.053920081e+02 1.10 4.037366702e+02 1.12 4.022603098e+02 1.14 4.009639446e+02 1.16 3.998346223e+02 1.18 3.988399870e+02 1.20 3.979430417e+02 1.22 3.971158747e+02 1.24 3.963544436e+02 1.26 3.956712162e+02 1.28 3.950594477e+02 1.30 3.945024080e+02 1.32 3.939836467e+02 1.34 3.934925473e+02 1.36 3.828968446e+02 1.38 2.939171816e+02 1.40 2.338702291e+02 1.42 1.893191714e+02 1.44 1.536028445e+02 1.46 1.246489846e+02 1.48 1.012260431e+02 1.50 8.224373054e+01 1.52 6.697374613e+01 1.54 5.439991394e+01 1.56 4.350104905e+01 1.58 3.387212688e+01 1.60 2.551015808e+01 1.62 1.845750812e+01 1.64 1.285894821e+01 1.66 8.594254852e+00 1.68 5.393124808e+00 1.70 3.039573296e+00 1.72 1.326361803e+00 1.74 6.279370242e-03 1.76 -1.062793567e+00 1.78 -1.902073311e+00 1.80 -2.497975844e+00 1.82 -2.858633632e+00 1.84 -3.057030547e+00 1.86 -3.149455204e+00 1.88 -3.174756514e+00 1.90 -3.161157505e+00 1.92 -3.122994239e+00 1.94 -3.065306717e+00 1.96 -2.981311739e+00 1.98 -3.027339323e+00 2.00 -3.104571265e+00 2.02 -3.163648093e+00 2.04 -3.195729976e+00 2.06 -3.192245983e+00 2.08 -3.162129987e+00 2.10 -3.122413699e+00 2.12 -3.091536935e+00 2.14 -3.074062503e+00 2.16 -3.046062541e+00 2.18 -2.964729593e+00 2.20 -2.796108048e+00 2.22 -2.582267683e+00 2.24 -2.413301989e+00 2.26 -2.275364397e+00 2.28 -2.173199599e+00 2.30 -2.117983696e+00 2.32 -2.106965198e+00 2.34 -2.130662208e+00 2.36 -2.176461114e+00 2.38 -2.231612723e+00 2.40 -2.284149844e+00 2.42 -2.329831340e+00 2.44 -2.358828514e+00 2.46 -2.394857500e+00 2.48 -2.413759967e+00 2.50 -2.412413793e+00 2.52 -2.395213615e+00 2.54 -2.366331201e+00 2.56 -2.329215370e+00 2.58 -2.285264778e+00 2.60 -2.234478042e+00 2.62 -2.177603690e+00 2.64 -2.115624926e+00 2.66 -2.047619891e+00 2.68 -1.970492008e+00 2.70 -1.884915807e+00 2.72 -1.795691707e+00 2.74 -1.707106427e+00 2.76 -1.622935467e+00 2.78 -1.545293335e+00 2.80 -1.488347054e+00 2.82 -1.427238057e+00 2.84 -1.372036695e+00 2.86 -1.320347746e+00 2.88 -1.272961016e+00 2.90 -1.229110552e+00 2.92 -1.188411366e+00 2.94 -1.151595689e+00 2.96 -1.119306951e+00 2.98 -1.089331419e+00 3.00 -1.058603580e+00 3.02 -1.023949756e+00 3.04 -9.821503022e-01 3.06 -9.318016597e-01 3.08 -8.736077635e-01 3.10 -8.082773175e-01 3.12 -7.389614623e-01 3.14 -6.696011334e-01 3.16 -6.074140726e-01 3.18 -5.572772665e-01 3.20 -5.193278113e-01 3.22 -4.874669983e-01 3.24 -4.552598907e-01 3.26 -4.235353523e-01 3.28 -3.967324075e-01 3.30 -3.785259428e-01 3.32 -3.701875497e-01 3.34 -3.698885782e-01 3.36 -3.734976474e-01 3.38 -3.767705189e-01 3.40 -3.776378586e-01 3.42 -3.742468173e-01 3.44 -3.655838951e-01 3.46 -3.521321624e-01 3.48 -3.344883618e-01 3.50 -3.134166150e-01 3.52 -2.902041512e-01 3.54 -2.662193537e-01 3.56 -2.428490885e-01 3.58 -2.215082438e-01 3.60 -2.036402423e-01 3.62 -1.905289212e-01 3.64 -1.822819136e-01 3.66 -1.785820804e-01 3.68 -1.791402238e-01 3.70 -1.836407888e-01 3.72 -1.916724403e-01 3.74 -2.027058047e-01 3.76 -2.161393224e-01 3.78 -2.311552746e-01 3.80 -2.469207330e-01 3.82 -2.643629014e-01 3.84 -2.836013696e-01 3.86 -3.043380720e-01 3.88 -3.262745949e-01 3.90 -3.491123998e-01 3.92 -3.725529969e-01 3.94 -3.963022524e-01 3.96 -4.200865325e-01 3.98 -4.436410257e-01 4.00 -4.667168138e-01 4.02 -4.890744541e-01 4.04 -5.104985478e-01 4.06 -5.307863169e-01 4.08 -5.497386431e-01 4.10 -5.671635237e-01 4.12 -5.828755564e-01 4.14 -5.966951173e-01 4.16 -6.084478177e-01 4.18 -6.179663323e-01 4.20 -6.251062722e-01 4.22 -6.297319720e-01 4.24 -6.317059036e-01 4.26 -6.308854164e-01 4.28 -6.271136974e-01 4.30 -6.202589134e-01 4.32 -6.106055232e-01 4.34 -5.986911770e-01 4.36 -5.849930848e-01 4.38 -5.699577558e-01 4.40 -5.540369093e-01 4.42 -5.376864574e-01 4.44 -5.213461392e-01 4.46 -5.054529561e-01 4.48 -4.904554548e-01 4.50 -4.768134559e-01 4.52 -4.649964651e-01 4.54 -4.554830050e-01 4.56 -4.487579240e-01 4.58 -4.450955373e-01 4.60 -4.442606117e-01 4.62 -4.459365698e-01 4.64 -4.498005520e-01 4.66 -4.555024725e-01 4.68 -4.626254080e-01 4.70 -4.707415487e-01 4.72 -4.794223860e-01 4.74 -4.882391241e-01 4.76 -4.967632022e-01 4.78 -5.045661413e-01 4.80 -5.112192120e-01 4.82 -5.162909903e-01 4.84 -5.193667466e-01 4.86 -5.203481460e-01 4.88 -5.193368242e-01 4.90 -5.164370105e-01 4.92 -5.117443513e-01 4.94 -5.053489815e-01 4.96 -4.973485502e-01 4.98 -4.879613447e-01 5.00 -4.775142982e-01 5.02 -4.663400200e-01 5.04 -4.547731989e-01 5.06 -4.431503125e-01 5.08 -4.318091743e-01 5.10 -4.210917740e-01 5.12 -4.112510129e-01 5.14 -4.022941295e-01 5.16 -3.942040520e-01 5.18 -3.869750711e-01 5.20 -3.806011139e-01 5.22 -3.750756108e-01 5.24 -3.703918286e-01 5.26 -3.665430351e-01 5.28 -3.634905684e-01 5.30 -3.610573069e-01 5.32 -3.590332137e-01 5.34 -3.572084077e-01 5.36 -3.553728227e-01 5.38 -3.534969653e-01 5.40 -3.519966312e-01 5.42 -3.508319377e-01 5.44 -3.499250256e-01 5.46 -3.491987570e-01 5.48 -3.485761466e-01 5.50 -3.479801649e-01 5.52 -3.473336993e-01 5.54 -3.465595477e-01 5.56 -3.455804271e-01 5.58 -3.443202397e-01 5.60 -3.427533165e-01 5.62 -3.409039943e-01 5.64 -3.387950512e-01 5.66 -3.364522361e-01 5.68 -3.339110983e-01 5.70 -3.312091883e-01 5.72 -3.283840339e-01 5.74 -3.254731902e-01 5.76 -3.225142444e-01 5.78 -3.195448567e-01 5.80 -3.166027797e-01 5.82 -3.137258593e-01 5.84 -3.109520299e-01 5.86 -3.083192312e-01 5.88 -3.058652920e-01 5.90 -3.036210311e-01 5.92 -3.015851031e-01 5.94 -2.997573605e-01 5.96 -2.981281671e-01 5.98 -2.966860776e-01 6.00 -2.954197826e-01