# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Ackland-G-J-Mendelev-M-I-Srolovitz-D-J-et-al--Fe-P # implementation = 2004--Ackland-G-J--Fe-P--LAMMPS--ipr1 # composition = FeP2 # 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 1.256142683e+04 0.86 1.124125406e+04 0.88 1.003917558e+04 0.90 8.943747614e+03 0.92 7.944193031e+03 0.94 7.030262236e+03 0.96 6.192011217e+03 0.98 5.421207250e+03 1.00 4.711948419e+03 1.02 4.059215056e+03 1.04 3.458450392e+03 1.06 2.906814421e+03 1.08 2.400816468e+03 1.10 1.936614112e+03 1.12 1.544656399e+03 1.14 1.242379262e+03 1.16 1.007760639e+03 1.18 8.243855052e+02 1.20 6.800157532e+02 1.22 5.654253867e+02 1.24 4.736522497e+02 1.26 3.995036525e+02 1.28 3.391454548e+02 1.30 2.897355423e+02 1.32 2.490607390e+02 1.34 2.153797472e+02 1.36 1.873199572e+02 1.38 1.637956443e+02 1.40 1.439456572e+02 1.42 1.270833642e+02 1.44 1.126623149e+02 1.46 1.002433065e+02 1.48 8.947150931e+01 1.50 8.006973309e+01 1.52 7.182659345e+01 1.54 6.457535416e+01 1.56 5.817847576e+01 1.58 5.251343446e+01 1.60 4.747156292e+01 1.62 4.295957894e+01 1.64 3.889744187e+01 1.66 3.521672525e+01 1.68 3.185990621e+01 1.70 2.878016048e+01 1.72 2.594153192e+01 1.74 2.331853282e+01 1.76 2.089452568e+01 1.78 1.865723109e+01 1.80 1.659450376e+01 1.82 1.469592457e+01 1.84 1.295298879e+01 1.86 1.135814919e+01 1.88 9.903623467e+00 1.90 8.581371283e+00 1.92 7.382916496e+00 1.94 6.299227357e+00 1.96 5.320739584e+00 1.98 4.437562986e+00 2.00 3.639845700e+00 2.02 2.937317329e+00 2.04 2.333872516e+00 2.06 1.814217082e+00 2.08 1.366243723e+00 2.10 9.802244954e-01 2.12 6.473271662e-01 2.14 3.585841856e-01 2.16 1.059773276e-01 2.18 -1.173325371e-01 2.20 -3.171269229e-01 2.22 -4.979771593e-01 2.24 -6.635228760e-01 2.26 -8.164687617e-01 2.28 -9.586896190e-01 2.30 -1.091557664e+00 2.32 -1.215938834e+00 2.34 -1.332152936e+00 2.36 -1.440083399e+00 2.38 -1.539297671e+00 2.40 -1.629166909e+00 2.42 -1.709029326e+00 2.44 -1.778449797e+00 2.46 -1.837181952e+00 2.48 -1.885196535e+00 2.50 -1.922733456e+00 2.52 -1.950327954e+00 2.54 -1.968807728e+00 2.56 -1.979259863e+00 2.58 -1.982967214e+00 2.60 -1.981311936e+00 2.62 -1.975667058e+00 2.64 -1.967282396e+00 2.66 -1.957157781e+00 2.68 -1.945929330e+00 2.70 -1.933788648e+00 2.72 -1.920474690e+00 2.74 -1.905372000e+00 2.76 -1.887757292e+00 2.78 -1.867239306e+00 2.80 -1.844034659e+00 2.82 -1.818518837e+00 2.84 -1.791055945e+00 2.86 -1.761994826e+00 2.88 -1.731666681e+00 2.90 -1.700388191e+00 2.92 -1.668470418e+00 2.94 -1.636204147e+00 2.96 -1.603855539e+00 2.98 -1.571665118e+00 3.00 -1.539847154e+00 3.02 -1.508589285e+00 3.04 -1.478052553e+00 3.06 -1.448371657e+00 3.08 -1.419655588e+00 3.10 -1.391988497e+00 3.12 -1.365430843e+00 3.14 -1.340020856e+00 3.16 -1.315776107e+00 3.18 -1.292695409e+00 3.20 -1.270760829e+00 3.22 -1.249939729e+00 3.24 -1.230186536e+00 3.26 -1.211445580e+00 3.28 -1.193651719e+00 3.30 -1.176727305e+00 3.32 -1.160582741e+00 3.34 -1.145118379e+00 3.36 -1.130226466e+00 3.38 -1.115793012e+00 3.40 -1.101699520e+00 3.42 -1.087824692e+00 3.44 -1.074046056e+00 3.46 -1.060241315e+00 3.48 -1.046289572e+00 3.50 -1.032072390e+00 3.52 -1.017474671e+00 3.54 -1.002385228e+00 3.56 -9.866968725e-01 3.58 -9.703061021e-01 3.60 -9.531128525e-01 3.62 -9.350221370e-01 3.64 -9.159344473e-01 3.66 -8.957769499e-01 3.68 -8.745298764e-01 3.70 -8.521970160e-01 3.72 -8.287911571e-01 3.74 -8.042753338e-01 3.76 -7.783658062e-01 3.78 -7.521342847e-01 3.80 -7.265607804e-01 3.82 -7.013141962e-01 3.84 -6.736888965e-01 3.86 -6.424494496e-01 3.88 -6.083816877e-01 3.90 -5.723075573e-01 3.92 -5.341407192e-01 3.94 -4.943911324e-01 3.96 -4.540704489e-01 3.98 -4.153337040e-01 4.00 -3.798311768e-01 4.02 -3.481694709e-01 4.04 -3.203627922e-01 4.06 -2.961256444e-01 4.08 -2.750493029e-01 4.10 -2.566978763e-01 4.12 -2.406518293e-01 4.14 -2.265197055e-01 4.16 -2.139336060e-01 4.18 -2.025381718e-01 4.20 -1.919797203e-01 4.22 -1.819675489e-01 4.24 -1.724776092e-01 4.26 -1.635450230e-01 4.28 -1.551950705e-01 4.30 -1.474431744e-01 4.32 -1.402951458e-01 4.34 -1.337474165e-01 4.36 -1.277875202e-01 4.38 -1.223945643e-01 4.40 -1.175399125e-01 4.42 -1.131879450e-01 4.44 -1.092968903e-01 4.46 -1.058197688e-01 4.48 -1.027053853e-01 4.50 -9.989943624e-02 4.52 -9.734559030e-02 4.54 -9.498668679e-02 4.56 -9.276583928e-02 4.58 -9.062769141e-02 4.60 -8.851951313e-02 4.62 -8.639213458e-02 4.64 -8.420034098e-02 4.66 -8.190361740e-02 4.68 -7.946699652e-02 4.70 -7.686183360e-02 4.72 -7.406642504e-02 4.74 -7.106650838e-02 4.76 -6.785562380e-02 4.78 -6.443527170e-02 4.80 -6.081493338e-02 4.82 -5.701191945e-02 4.84 -5.305094819e-02 4.86 -4.896363124e-02 4.88 -4.478767444e-02 4.90 -4.056598166e-02 4.92 -3.634548358e-02 4.94 -3.217586351e-02 4.96 -2.810812624e-02 4.98 -2.419300403e-02 5.00 -2.047932403e-02 5.02 -1.701230909e-02 5.04 -1.383183692e-02 5.06 -1.097082539e-02 5.08 -8.453650476e-03 5.10 -6.294849556e-03 5.12 -4.498022155e-03 5.14 -3.055176688e-03 5.16 -1.946509661e-03 5.18 -1.140839245e-03 5.20 -5.967918183e-04 5.22 -2.649072943e-04 5.24 -9.074332735e-05 5.26 -1.938982407e-05 5.28 -1.309960927e-06 5.30 -3.706228450e-13 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