# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--LAMMPS--ipr1 # composition = CFe2 # 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 1.283495773e+03 0.86 1.153616543e+03 0.88 1.036578123e+03 0.90 9.304642246e+02 0.92 8.339887550e+02 0.94 7.460863865e+02 0.96 6.658919193e+02 0.98 5.926035177e+02 1.00 5.255202144e+02 1.02 4.640439844e+02 1.04 4.076135597e+02 1.06 3.559851520e+02 1.08 3.087592972e+02 1.10 2.656112939e+02 1.12 2.262043401e+02 1.14 1.901830022e+02 1.16 1.571945012e+02 1.18 1.275486891e+02 1.20 1.041547974e+02 1.22 8.588642576e+01 1.24 7.148295925e+01 1.26 6.002824078e+01 1.28 5.078392621e+01 1.30 4.321375728e+01 1.32 3.693987799e+01 1.34 3.168495016e+01 1.36 2.724696557e+01 1.38 2.347127073e+01 1.40 2.019755592e+01 1.42 1.740890506e+01 1.44 1.500306412e+01 1.46 1.293296432e+01 1.48 1.114872863e+01 1.50 9.607654269e+00 1.52 8.274374493e+00 1.54 7.117131288e+00 1.56 6.106512604e+00 1.58 5.214901043e+00 1.60 4.418098972e+00 1.62 3.697774618e+00 1.64 3.049929818e+00 1.66 2.470183191e+00 1.68 1.951237434e+00 1.70 1.487753468e+00 1.72 1.074950410e+00 1.74 7.088072938e-01 1.76 3.861630766e-01 1.78 1.039091607e-01 1.80 -1.487637339e-01 1.82 -3.747669927e-01 1.84 -6.091890586e-01 1.86 -7.749046873e-01 1.88 -9.106963103e-01 1.90 -1.017191457e+00 1.92 -1.095318610e+00 1.94 -1.148451966e+00 1.96 -1.181249618e+00 1.98 -1.198338173e+00 2.00 -1.204250313e+00 2.02 -1.202458234e+00 2.04 -1.194758399e+00 2.06 -1.181272466e+00 2.08 -1.161572634e+00 2.10 -1.135124662e+00 2.12 -1.101523132e+00 2.14 -1.060206749e+00 2.16 -1.010407548e+00 2.18 -9.510860321e-01 2.20 -8.809211759e-01 2.22 -7.977696235e-01 2.24 -6.974244643e-01 2.26 -5.697883857e-01 2.28 -3.742912179e-01 2.30 -3.401672530e+00 2.32 -5.323472395e+01 2.34 -1.973168105e+02 2.36 -4.571710177e+02 2.38 -8.342190231e+02 2.40 -1.316328578e+03 2.42 -1.884683788e+03 2.44 -2.517530651e+03 2.46 -3.193000674e+03 2.48 -3.891077299e+03 2.50 -4.594837246e+03 2.52 -5.291138102e+03 2.54 -5.970897618e+03 2.56 -6.629088093e+03 2.58 -7.264425025e+03 2.60 -7.874212192e+03 2.62 -8.451279661e+03 2.64 -8.988912430e+03 2.66 -9.481280855e+03 2.68 -9.923470657e+03 2.70 -1.031149428e+04 2.72 -1.064228584e+04 2.74 -1.091368190e+04 2.76 -1.112439002e+04 2.78 -1.127394861e+04 2.80 -1.136271232e+04 2.82 -1.139180142e+04 2.84 -1.136299665e+04 2.86 -1.127866749e+04 2.88 -1.114170042e+04 2.90 -1.095542579e+04 2.92 -1.072354493e+04 2.94 -1.045005781e+04 2.96 -1.013919242e+04 2.98 -9.795336460e+03 3.00 -9.422972178e+03 3.02 -9.026614860e+03 3.04 -8.610755412e+03 3.06 -8.179807467e+03 3.08 -7.738059313e+03 3.10 -7.289630668e+03 3.12 -6.838434279e+03 3.14 -6.388144415e+03 3.16 -5.942169924e+03 3.18 -5.503631803e+03 3.20 -5.075346418e+03 3.22 -4.659813806e+03 3.24 -4.259210902e+03 3.26 -3.875389254e+03 3.28 -3.509877086e+03 3.30 -3.163885454e+03 3.32 -2.838318104e+03 3.34 -2.533784680e+03 3.36 -2.250616909e+03 3.38 -1.988887341e+03 3.40 -1.748430272e+03 3.42 -1.528864400e+03 3.44 -1.329616821e+03 3.46 -1.149947926e+03 3.48 -9.889768048e+02 3.50 -8.457068394e+02 3.52 -7.190627474e+02 3.54 -6.078664364e+02 3.56 -5.109345896e+02 3.58 -4.270510145e+02 3.60 -3.549998331e+02 3.62 -2.935842254e+02 3.64 -2.416430170e+02 3.66 -1.980213152e+02 3.68 -1.615455106e+02 3.70 -1.311677069e+02 3.72 -1.059749268e+02 3.74 -8.517427527e+01 3.76 -6.807943996e+01 3.78 -5.409843758e+01 3.80 -4.272251706e+01 3.82 -3.351613567e+01 3.84 -2.610792835e+01 3.86 -2.018259428e+01 3.88 -1.547362500e+01 3.90 -1.175673697e+01 3.92 -8.844459062e+00 3.94 -6.580965080e+00 3.96 -4.835984848e+00 3.98 -3.502129013e+00 4.00 -2.492311350e+00 4.02 -1.736698969e+00 4.04 -1.178851986e+00 4.06 -7.732265616e-01 4.08 -4.834462924e-01 4.10 -2.807617868e-01 4.12 -1.426924496e-01 4.14 -5.184573407e-02 4.16 5.087096182e-03 4.18 3.817496085e-02 4.20 5.494608393e-02 4.22 6.093904865e-02 4.24 6.010319838e-02 4.26 5.522450624e-02 4.28 4.823456599e-02 4.30 4.043593319e-02 4.32 3.267518411e-02 4.34 2.547372526e-02 4.36 1.912497821e-02 4.38 1.376526359e-02 4.40 9.424513471e-03 4.42 6.061853902e-03 4.44 3.590118335e-03 4.46 1.892478598e-03 4.48 8.336126112e-04 4.50 2.671674248e-04 4.52 4.072220846e-05 4.54 -9.913099356e-07 4.56 -2.515784062e-07 4.58 -9.196183991e-09 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 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