# 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 = Al2Cr # 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 2.795731032e+02 0.98 2.569319293e+02 1.00 2.367092044e+02 1.02 2.183351769e+02 1.04 2.009475271e+02 1.06 1.854774095e+02 1.08 1.713370055e+02 1.10 1.583077179e+02 1.12 1.460766273e+02 1.14 1.346803155e+02 1.16 1.243631265e+02 1.18 1.148630133e+02 1.20 1.064863055e+02 1.22 9.839120481e+01 1.24 9.075588323e+01 1.26 8.392283507e+01 1.28 7.751402246e+01 1.30 7.171018002e+01 1.32 6.610721460e+01 1.34 6.127217256e+01 1.36 5.644611682e+01 1.38 5.202019295e+01 1.40 4.788419623e+01 1.42 4.405466661e+01 1.44 4.073974213e+01 1.46 3.776167696e+01 1.48 3.466038969e+01 1.50 3.178647749e+01 1.52 2.926099338e+01 1.54 2.694082134e+01 1.56 2.462290918e+01 1.58 2.252862560e+01 1.60 2.053084318e+01 1.62 1.867826516e+01 1.64 1.696025755e+01 1.66 1.550091790e+01 1.68 1.409219510e+01 1.70 1.270448625e+01 1.72 1.141807759e+01 1.74 1.038380278e+01 1.76 9.265788728e+00 1.78 8.230092834e+00 1.80 7.270917944e+00 1.82 6.560653619e+00 1.84 5.725258741e+00 1.86 5.113936579e+00 1.88 4.385897650e+00 1.90 3.713185127e+00 1.92 3.091959159e+00 1.94 2.599341277e+00 1.96 2.064638039e+00 1.98 1.571906746e+00 2.00 1.118250701e+00 2.02 7.009751486e-01 2.04 3.175722615e-01 2.06 -3.429266448e-02 2.08 -3.567939028e-01 2.10 -5.795739138e-01 2.12 -8.149590894e-01 2.14 -1.068846653e+00 2.16 -1.300107090e+00 2.18 -1.510312194e+00 2.20 -1.700928092e+00 2.22 -1.873322640e+00 2.24 -1.867332600e+00 2.26 -2.017486278e+00 2.28 -2.152324036e+00 2.30 -2.272927050e+00 2.32 -2.380305056e+00 2.34 -2.475401164e+00 2.36 -2.559096332e+00 2.38 -2.632213514e+00 2.40 -2.695521526e+00 2.42 -2.749738632e+00 2.44 -2.652577987e+00 2.46 -2.698787746e+00 2.48 -2.737325278e+00 2.50 -2.768763480e+00 2.52 -2.711731414e+00 2.54 -2.735637615e+00 2.56 -2.753633525e+00 2.58 -2.766175649e+00 2.60 -2.773690684e+00 2.62 -2.776577404e+00 2.64 -2.775208433e+00 2.66 -2.769931892e+00 2.68 -2.761072950e+00 2.70 -2.748935267e+00 2.72 -2.733802352e+00 2.74 -2.675198885e+00 2.76 -2.657019419e+00 2.78 -2.636471817e+00 2.80 -2.613776871e+00 2.82 -2.589140508e+00 2.84 -2.562754708e+00 2.86 -2.534798383e+00 2.88 -2.505438189e+00 2.90 -2.474829295e+00 2.92 -2.443116098e+00 2.94 -2.410432902e+00 2.96 -2.376904545e+00 2.98 -2.342646997e+00 3.00 -2.307767913e+00 3.02 -2.272367159e+00 3.04 -2.236537304e+00 3.06 -2.200364076e+00 3.08 -2.163926796e+00 3.10 -2.127298788e+00 3.12 -2.090547756e+00 3.14 -2.053736143e+00 3.16 -1.970344289e+00 3.18 -1.935664449e+00 3.20 -1.900990899e+00 3.22 -1.866372173e+00 3.24 -1.831852868e+00 3.26 -1.797473902e+00 3.28 -1.763272745e+00 3.30 -1.644955552e+00 3.32 -1.615230530e+00 3.34 -1.585586744e+00 3.36 -1.556058874e+00 3.38 -1.526678737e+00 3.40 -1.497475461e+00 3.42 -1.468475657e+00 3.44 -1.439703582e+00 3.46 -1.411181286e+00 3.48 -1.382928753e+00 3.50 -1.354964039e+00 3.52 -1.327303394e+00 3.54 -1.299961382e+00 3.56 -1.272950992e+00 3.58 -1.246283743e+00 3.60 -1.219969783e+00 3.62 -1.194017983e+00 3.64 -1.168436020e+00 3.66 -1.143230465e+00 3.68 -1.118406858e+00 3.70 -1.093969778e+00 3.72 -1.069922915e+00 3.74 -1.046269135e+00 3.76 -1.023010534e+00 3.78 -1.000148504e+00 3.80 -9.776837763e-01 3.82 -9.556164809e-01 3.84 -9.339461867e-01 3.86 -8.288042529e-01 3.88 -8.111046826e-01 3.90 -7.936779521e-01 3.92 -7.765262672e-01 3.94 -7.596513099e-01 3.96 -7.430542757e-01 3.98 -7.267359083e-01 4.00 -7.106965329e-01 4.02 -6.949360869e-01 4.04 -6.794541492e-01 4.06 -6.642499677e-01 4.08 -6.493224851e-01 4.10 -6.346703633e-01 4.12 -6.202920060e-01 4.14 -6.061855802e-01 4.16 -5.923490366e-01 4.18 -5.787801285e-01 4.20 -5.654764290e-01 4.22 -5.524353484e-01 4.24 -5.396541493e-01 4.26 -5.271299616e-01 4.28 -5.148597960e-01 4.30 -5.028405568e-01 4.32 -4.910690539e-01 4.34 -4.795420145e-01 4.36 -4.682560929e-01 4.38 -4.572078806e-01 4.40 -4.463939158e-01 4.42 -4.358106913e-01 4.44 -4.254546629e-01 4.46 -4.153222567e-01 4.48 -4.054098758e-01 4.50 -3.957139072e-01 4.52 -3.862307269e-01 4.54 -3.769567064e-01 4.56 -3.678882168e-01 4.58 -3.590216345e-01 4.60 -3.503533447e-01 4.62 -3.418797460e-01 4.64 -3.335972538e-01 4.66 -3.255023040e-01 4.68 -3.175913554e-01 4.70 -3.098608937e-01 4.72 -3.023074330e-01 4.74 -2.949275188e-01 4.76 -2.877177301e-01 4.78 -2.806746809e-01 4.80 -2.737950227e-01 4.82 -2.670754455e-01 4.84 -2.605126792e-01 4.86 -2.541034952e-01 4.88 -2.478447075e-01 4.90 -2.417331731e-01 4.92 -2.357657934e-01 4.94 -2.299395149e-01 4.96 -2.242513295e-01 4.98 -2.186982750e-01 5.00 -2.132774358e-01 5.02 -2.079859431e-01 5.04 -2.028209749e-01 5.06 -1.977797565e-01 5.08 -1.928595603e-01 5.10 -1.880577059e-01 5.12 -1.833715600e-01 5.14 -1.787985366e-01 5.16 -1.743360962e-01 5.18 -1.699817462e-01 5.20 -1.657330404e-01 5.22 -1.615875787e-01 5.24 -1.575430066e-01 5.26 -1.535970152e-01 5.28 -1.497473405e-01 5.30 -1.459917631e-01 5.32 -1.423281078e-01 5.34 -1.387542428e-01 5.36 -1.352680797e-01 5.38 -1.318675725e-01 5.40 -1.285507173e-01 5.42 -1.253155519e-01 5.44 -1.221601549e-01 5.46 -8.353128222e-02 5.48 -8.145716909e-02 5.50 -7.943343386e-02 5.52 -7.745891038e-02 5.54 -7.553245646e-02 5.56 -7.365295357e-02 5.58 -7.181930654e-02 5.60 -7.003044315e-02 5.62 -6.828531386e-02 5.64 -6.658289140e-02 5.66 -6.492217046e-02 5.68 -6.330216733e-02 5.70 -6.172191955e-02 5.72 -6.018048555e-02 5.74 -5.867694428e-02 5.76 -5.721039491e-02 5.78 -5.577995641e-02 5.80 -5.438476724e-02 5.82 -5.302398501e-02 5.84 -5.169678608e-02 5.86 -5.040236527e-02 5.88 -4.913993546e-02 5.90 -4.790872731e-02 5.92 -4.670798886e-02 5.94 -4.553698524e-02 5.96 -4.439499832e-02 5.98 -4.328132637e-02 6.00 -4.219528375e-02