# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-Cr-W # implementation = 2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr1 # composition = Cr2W # 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 8.571266455e+02 0.86 7.812339368e+02 0.88 7.124785580e+02 0.90 6.501224687e+02 0.92 5.933980303e+02 0.94 5.417176343e+02 0.96 4.945553888e+02 0.98 4.514488685e+02 1.00 4.121007548e+02 1.02 3.762419586e+02 1.04 3.437039130e+02 1.06 3.143515222e+02 1.08 2.879617123e+02 1.10 2.642513931e+02 1.12 2.429837733e+02 1.14 2.239451718e+02 1.16 2.069255107e+02 1.18 1.916698196e+02 1.20 1.779669668e+02 1.22 1.656363644e+02 1.24 1.545149281e+02 1.26 1.444403852e+02 1.28 1.352660758e+02 1.30 1.268779414e+02 1.32 1.191789910e+02 1.34 1.120988688e+02 1.36 1.055717246e+02 1.38 9.953506409e+01 1.40 9.392624138e+01 1.42 8.868063356e+01 1.44 8.374082565e+01 1.46 7.907200871e+01 1.48 7.463496181e+01 1.50 7.038939667e+01 1.52 6.631468442e+01 1.54 6.239853463e+01 1.56 5.863057597e+01 1.58 5.500399896e+01 1.60 5.151184435e+01 1.62 4.816458949e+01 1.64 4.498953283e+01 1.66 4.197243337e+01 1.68 3.909967418e+01 1.70 3.636308903e+01 1.72 3.375415863e+01 1.74 3.126550884e+01 1.76 2.888954066e+01 1.78 2.661798926e+01 1.80 2.444633323e+01 1.82 2.237136289e+01 1.84 2.039097332e+01 1.86 1.850349500e+01 1.88 1.670745408e+01 1.90 1.500164120e+01 1.92 1.338535054e+01 1.94 1.185887090e+01 1.96 1.042317615e+01 1.98 9.081955221e+00 2.00 7.838142963e+00 2.02 6.683154097e+00 2.04 5.611285856e+00 2.06 4.617586021e+00 2.08 3.697476992e+00 2.10 2.847876625e+00 2.12 2.066208072e+00 2.14 1.349989940e+00 2.16 6.967786149e-01 2.18 1.039893981e-01 2.20 -4.314532157e-01 2.22 -9.128645254e-01 2.24 -1.343504727e+00 2.26 -1.726583467e+00 2.28 -2.065258803e+00 2.30 -2.362596883e+00 2.32 -2.621931180e+00 2.34 -2.846819353e+00 2.36 -3.040784335e+00 2.38 -3.207332198e+00 2.40 -3.349952318e+00 2.42 -3.472093983e+00 2.44 -3.577093803e+00 2.46 -3.666891870e+00 2.48 -3.742269963e+00 2.50 -3.803969291e+00 2.52 -3.852725413e+00 2.54 -3.889257277e+00 2.56 -3.914315053e+00 2.58 -3.928668735e+00 2.60 -3.933092159e+00 2.62 -3.928450016e+00 2.64 -3.915728608e+00 2.66 -3.895953378e+00 2.68 -3.870152655e+00 2.70 -3.839270059e+00 2.72 -3.802673191e+00 2.74 -3.760615367e+00 2.76 -3.713945177e+00 2.78 -3.663507714e+00 2.80 -3.610144851e+00 2.82 -3.554695491e+00 2.84 -3.497995803e+00 2.86 -3.440879161e+00 2.88 -3.384040014e+00 2.90 -3.327812241e+00 2.92 -3.272468016e+00 2.94 -3.218152633e+00 2.96 -3.164798449e+00 2.98 -3.112315863e+00 3.00 -3.060613808e+00 3.02 -3.009599854e+00 3.04 -2.959180305e+00 3.06 -2.909260288e+00 3.08 -2.859743832e+00 3.10 -2.810533950e+00 3.12 -2.761532702e+00 3.14 -2.712641261e+00 3.16 -2.663759973e+00 3.18 -2.614788410e+00 3.20 -2.565625421e+00 3.22 -2.516169177e+00 3.24 -2.466317245e+00 3.26 -2.415994309e+00 3.28 -2.365192307e+00 3.30 -2.313894488e+00 3.32 -2.262111488e+00 3.34 -2.209884114e+00 3.36 -2.157262894e+00 3.38 -2.104306792e+00 3.40 -2.051082307e+00 3.42 -1.997662691e+00 3.44 -1.944127137e+00 3.46 -1.890560095e+00 3.48 -1.837050688e+00 3.50 -1.783690548e+00 3.52 -1.730567814e+00 3.54 -1.677750904e+00 3.56 -1.625269099e+00 3.58 -1.573130561e+00 3.60 -1.521341195e+00 3.62 -1.469923017e+00 3.64 -1.418870409e+00 3.66 -1.368173180e+00 3.68 -1.317819139e+00 3.70 -1.267819483e+00 3.72 -1.218208912e+00 3.74 -1.168997399e+00 3.76 -1.120120311e+00 3.78 -1.071529930e+00 3.80 -1.023149426e+00 3.82 -9.748684287e-01 3.84 -9.265928391e-01 3.86 -8.782761615e-01 3.88 -8.298921114e-01 3.90 -7.809656868e-01 3.92 -7.328243295e-01 3.94 -6.875826511e-01 3.96 -6.400230944e-01 3.98 -5.856446248e-01 4.00 -5.258434562e-01 4.02 -4.674817727e-01 4.04 -4.145990075e-01 4.06 -3.684656520e-01 4.08 -3.288537709e-01 4.10 -2.951591551e-01 4.12 -2.665159297e-01 4.14 -2.391435315e-01 4.16 -2.121954128e-01 4.18 -1.859034963e-01 4.20 -1.605386981e-01 4.22 -1.363598485e-01 4.24 -1.136240580e-01 4.26 -9.263809392e-02 4.28 -7.368916767e-02 4.30 -5.702540920e-02 4.32 -4.276478611e-02 4.34 -3.120694772e-02 4.36 -2.255569099e-02 4.38 -1.684478771e-02 4.40 -1.404937433e-02 4.42 -1.277143710e-02 4.44 -1.156617426e-02 4.46 -1.043260826e-02 4.48 -9.369977762e-03 4.50 -8.377521423e-03 4.52 -7.454477896e-03 4.54 -6.600085838e-03 4.56 -5.813583905e-03 4.58 -5.094179908e-03 4.60 -4.440062652e-03 4.62 -3.848192875e-03 4.64 -3.315458202e-03 4.66 -2.838746261e-03 4.68 -2.414944676e-03 4.70 -2.040941074e-03 4.72 -1.713623082e-03 4.74 -1.429878324e-03 4.76 -1.186594428e-03 4.78 -9.806590188e-04 4.80 -8.089597232e-04 4.82 -6.683841669e-04 4.84 -5.558199761e-04 4.86 -4.681547769e-04 4.88 -4.022761951e-04 4.90 -3.550718571e-04 4.92 -3.234293887e-04 4.94 -3.042364161e-04 4.96 -2.943805653e-04 4.98 -2.907494623e-04 5.00 -2.902307333e-04 5.02 -2.902307333e-04 5.04 -2.902307333e-04 5.06 -2.902307333e-04 5.08 -2.902307333e-04 5.10 -2.902307333e-04 5.12 -2.902307333e-04 5.14 -2.902307333e-04 5.16 -2.902307333e-04 5.18 -2.902307333e-04 5.20 -2.902307333e-04 5.22 -2.902307333e-04 5.24 -2.902307333e-04 5.26 -2.902307333e-04 5.28 -2.902307333e-04 5.30 -2.902307333e-04 5.32 -2.902307333e-04 5.34 -2.902307333e-04 5.36 -2.902307333e-04 5.38 -2.902307333e-04 5.40 -2.902307333e-04 5.42 -2.902307333e-04 5.44 -2.902307333e-04 5.46 -2.902307333e-04 5.48 -2.902307333e-04 5.50 -2.902307333e-04 5.52 -2.902307333e-04 5.54 -2.902307333e-04 5.56 -2.902307333e-04 5.58 -2.902307333e-04 5.60 -2.902307333e-04 5.62 -2.902307333e-04 5.64 -2.902307333e-04 5.66 -2.902307333e-04 5.68 -2.902307333e-04 5.70 -2.902307333e-04 5.72 -2.902307333e-04 5.74 -2.902307333e-04 5.76 -2.902307333e-04 5.78 -2.902307333e-04 5.80 -2.902307333e-04 5.82 -2.902307333e-04 5.84 -2.902307333e-04 5.86 -2.902307333e-04 5.88 -2.902307333e-04 5.90 -2.902307333e-04 5.92 -2.902307333e-04 5.94 -2.902307333e-04 5.96 -2.902307333e-04 5.98 -2.902307333e-04 6.00 -2.902307333e-04