# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Kushnerov-O-I-Ryabtsev-S-I-Bashev-V-F--Co-Cr-Fe-Ni-Mn-Al # implementation = 2025--Kushnerov-O-I--Co-Cr-Fe-Ni-Mn-Al--LAMMPS--ipr1 # composition = Al2Fe # 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 2025-07-01 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 2.543402719e+02 0.98 2.336979161e+02 1.00 2.153335214e+02 1.02 1.986420255e+02 1.04 1.827684431e+02 1.06 1.687210413e+02 1.08 1.558709506e+02 1.10 1.440385551e+02 1.12 1.328776554e+02 1.14 1.224574892e+02 1.16 1.130616112e+02 1.18 1.043944775e+02 1.20 9.681494854e+01 1.22 8.942623161e+01 1.24 8.243491545e+01 1.26 7.620747424e+01 1.28 7.036500230e+01 1.30 6.507952502e+01 1.32 5.994491711e+01 1.34 5.555585295e+01 1.36 5.113108619e+01 1.38 4.707926742e+01 1.40 4.328851295e+01 1.42 3.977950882e+01 1.44 3.679642630e+01 1.46 3.410827707e+01 1.48 3.125996968e+01 1.50 2.862129921e+01 1.52 2.631462884e+01 1.54 2.422163393e+01 1.56 2.209136115e+01 1.58 2.017440585e+01 1.60 1.833902710e+01 1.62 1.663768697e+01 1.64 1.506054115e+01 1.66 1.373241634e+01 1.68 1.245760564e+01 1.70 1.118295333e+01 1.72 1.000188242e+01 1.74 9.073449825e+00 1.76 8.046297312e+00 1.78 7.095267938e+00 1.80 6.214985651e+00 1.82 5.578230999e+00 1.84 4.811326125e+00 1.86 4.287319150e+00 1.88 3.617199019e+00 1.90 2.998419348e+00 1.92 2.427408293e+00 1.94 1.985457563e+00 1.96 1.493993032e+00 1.98 1.041498326e+00 2.00 6.252774776e-01 2.02 2.428228799e-01 2.04 -1.081987394e-01 2.06 -4.299592149e-01 2.08 -7.244808036e-01 2.10 -9.108945885e-01 2.12 -1.116936415e+00 2.14 -1.349292692e+00 2.16 -1.560586556e+00 2.18 -1.752283591e+00 2.20 -1.925750751e+00 2.22 -2.082263270e+00 2.24 -2.053727044e+00 2.26 -2.190750816e+00 2.28 -2.313455860e+00 2.30 -2.422854112e+00 2.32 -2.519890647e+00 2.34 -2.605448189e+00 2.36 -2.680351295e+00 2.38 -2.745370243e+00 2.40 -2.801224652e+00 2.42 -2.848586836e+00 2.44 -2.745127043e+00 2.46 -2.785553355e+00 2.48 -2.818785726e+00 2.50 -2.845362119e+00 2.52 -2.771995716e+00 2.54 -2.792401682e+00 2.56 -2.807224464e+00 2.58 -2.816894921e+00 2.60 -2.821815876e+00 2.62 -2.822363887e+00 2.64 -2.818890911e+00 2.66 -2.811725848e+00 2.68 -2.801175998e+00 2.70 -2.787528415e+00 2.72 -2.771051183e+00 2.74 -2.709276484e+00 2.76 -2.690139685e+00 2.78 -2.668755868e+00 2.80 -2.645334577e+00 2.82 -2.620071319e+00 2.84 -2.593148441e+00 2.86 -2.564735942e+00 2.88 -2.534992245e+00 2.90 -2.504064917e+00 2.92 -2.472091344e+00 2.94 -2.439199366e+00 2.96 -2.405507873e+00 2.98 -2.371127361e+00 3.00 -2.336160456e+00 3.02 -2.300702412e+00 3.04 -2.264841565e+00 3.06 -2.228659773e+00 3.08 -2.192232821e+00 3.10 -2.155630803e+00 3.12 -2.118918485e+00 3.14 -2.082155635e+00 3.16 -1.998820170e+00 3.18 -1.964202151e+00 3.20 -1.929593873e+00 3.22 -1.895042086e+00 3.24 -1.860589788e+00 3.26 -1.826276465e+00 3.28 -1.792138313e+00 3.30 -1.661729757e+00 3.32 -1.632504409e+00 3.34 -1.603339959e+00 3.36 -1.574270706e+00 3.38 -1.545328182e+00 3.40 -1.516541331e+00 3.42 -1.487936661e+00 3.44 -1.459538402e+00 3.46 -1.431368648e+00 3.48 -1.403447491e+00 3.50 -1.375793148e+00 3.52 -1.348422083e+00 3.54 -1.321349118e+00 3.56 -1.294587539e+00 3.58 -1.268149199e+00 3.60 -1.242044610e+00 3.62 -1.216283032e+00 3.64 -1.190872559e+00 3.66 -1.165820195e+00 3.68 -1.141131930e+00 3.70 -1.116812809e+00 3.72 -1.092866999e+00 3.74 -1.069297850e+00 3.76 -1.046107953e+00 3.78 -1.023299193e+00 3.80 -1.000872806e+00 3.82 -9.788294216e-01 3.84 -9.571691105e-01 3.86 -8.479603008e-01 3.88 -8.303870612e-01 3.90 -8.130695566e-01 3.92 -7.960106145e-01 3.94 -7.792125304e-01 3.96 -7.626771048e-01 3.98 -7.464056765e-01 4.00 -7.303991557e-01 4.02 -7.146580541e-01 4.04 -6.991825137e-01 4.06 -6.839723335e-01 4.08 -6.690269958e-01 4.10 -6.543456893e-01 4.12 -6.399273325e-01 4.14 -6.257705942e-01 4.16 -6.118739143e-01 4.18 -5.982355220e-01 4.20 -5.848534541e-01 4.22 -5.717255711e-01 4.24 -5.588495732e-01 4.26 -5.462230148e-01 4.28 -5.338433184e-01 4.30 -5.217077876e-01 4.32 -5.098136190e-01 4.34 -4.981579138e-01 4.36 -4.867376884e-01 4.38 -4.755498845e-01 4.40 -4.645913780e-01 4.42 -4.538589882e-01 4.44 -4.433494859e-01 4.46 -4.330596007e-01 4.48 -4.229860285e-01 4.50 -4.131254378e-01 4.52 -4.034744761e-01 4.54 -3.940297756e-01 4.56 -3.847879586e-01 4.58 -3.757456421e-01 4.60 -3.668994429e-01 4.62 -3.582459815e-01 4.64 -3.497818865e-01 4.66 -3.415037974e-01 4.68 -3.334083690e-01 4.70 -3.254922738e-01 4.72 -3.177522048e-01 4.74 -3.101848786e-01 4.76 -3.027870376e-01 4.78 -2.955554519e-01 4.80 -2.884869217e-01 4.82 -2.815782786e-01 4.84 -2.748263877e-01 4.86 -2.682281491e-01 4.88 -2.617804987e-01 4.90 -2.554804097e-01 4.92 -2.493248939e-01 4.94 -2.433110020e-01 4.96 -2.374358249e-01 4.98 -2.316964943e-01 5.00 -2.260901831e-01 5.02 -2.206141060e-01 5.04 -2.152655201e-01 5.06 -2.100417248e-01 5.08 -2.049400623e-01 5.10 -1.999579181e-01 5.12 -1.950927203e-01 5.14 -1.903419404e-01 5.16 -1.857030930e-01 5.18 -1.811737355e-01 5.20 -1.767514686e-01 5.22 -1.724339353e-01 5.24 -1.682188216e-01 5.26 -1.641038555e-01 5.28 -1.600868072e-01 5.30 -1.561654887e-01 5.32 -1.523377533e-01 5.34 -1.486014952e-01 5.36 -1.449546496e-01 5.38 -1.413951917e-01 5.40 -1.379211365e-01 5.42 -1.345305385e-01 5.44 -1.312214909e-01 5.46 -9.244076238e-02 5.48 -9.021659900e-02 5.50 -8.804462812e-02 5.52 -8.592369086e-02 5.54 -8.385265074e-02 5.56 -8.183039337e-02 5.58 -7.985582621e-02 5.60 -7.792787832e-02 5.62 -7.604550008e-02 5.64 -7.420766291e-02 5.66 -7.241335896e-02 5.68 -7.066160089e-02 5.70 -6.895142149e-02 5.72 -6.728187346e-02 5.74 -6.565202908e-02 5.76 -6.406097991e-02 5.78 -6.250783648e-02 5.80 -6.099172802e-02 5.82 -5.951180212e-02 5.84 -5.806722446e-02 5.86 -5.665717849e-02 5.88 -5.528086511e-02 5.90 -5.393750242e-02 5.92 -5.262632535e-02 5.94 -5.134658544e-02 5.96 -5.009755047e-02 5.98 -4.887850421e-02 6.00 -4.768874610e-02