# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Ko-W-S-Kim-N-J-Lee-B-J--Fe-P # implementation = 2012--Ko-W-S--Fe-P--LAMMPS--ipr1 # composition = Fe2P # 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 4.226157951e+02 0.86 3.928566218e+02 0.88 3.650621798e+02 0.90 3.391074897e+02 0.92 3.148753123e+02 0.94 2.922556797e+02 0.96 2.711454540e+02 0.98 2.514479120e+02 1.00 2.330723557e+02 1.02 2.159337448e+02 1.04 1.999523521e+02 1.06 1.850534392e+02 1.08 1.711669511e+02 1.10 1.582272303e+02 1.12 1.461727467e+02 1.14 1.349458449e+02 1.16 1.244925056e+02 1.18 1.147621226e+02 1.20 1.057072918e+02 1.22 9.728361444e+01 1.24 8.944951083e+01 1.26 8.216604639e+01 1.28 7.539676764e+01 1.30 6.910754836e+01 1.32 6.326644499e+01 1.34 5.784356086e+01 1.36 5.281091868e+01 1.38 4.814234073e+01 1.40 4.381333647e+01 1.42 3.980099690e+01 1.44 3.608389540e+01 1.46 3.264199471e+01 1.48 2.945655954e+01 1.50 2.651007454e+01 1.52 2.378616734e+01 1.54 2.126953634e+01 1.56 1.894588289e+01 1.58 1.680184771e+01 1.60 1.482495122e+01 1.62 1.300353755e+01 1.64 1.132672201e+01 1.66 9.784341876e+00 1.68 8.366910184e+00 1.70 7.065572392e+00 1.72 5.872065789e+00 1.74 4.778681394e+00 1.76 3.778228268e+00 1.78 2.864000046e+00 1.80 2.029743568e+00 1.82 1.269629484e+00 1.84 5.782247156e-01 1.86 -4.953336308e-02 1.88 -6.183610990e-01 1.90 -1.132651211e+00 1.92 -1.596494007e+00 1.94 -2.013697253e+00 1.96 -2.387804778e+00 1.98 -2.722113895e+00 2.00 -3.019691713e+00 2.02 -3.283390401e+00 2.04 -3.515861480e+00 2.06 -3.719569196e+00 2.08 -3.896803034e+00 2.10 -4.049689425e+00 2.12 -4.180202700e+00 2.14 -4.290175337e+00 2.16 -4.381307540e+00 2.18 -4.455176203e+00 2.20 -4.513243285e+00 2.22 -4.556893430e+00 2.24 -4.587657425e+00 2.26 -4.606222130e+00 2.28 -4.613636613e+00 2.30 -4.611091441e+00 2.32 -4.599506681e+00 2.34 -4.579732652e+00 2.36 -4.552554789e+00 2.38 -4.518698205e+00 2.40 -4.478831939e+00 2.42 -4.433572927e+00 2.44 -4.383489710e+00 2.46 -4.329105902e+00 2.48 -4.270903416e+00 2.50 -4.209325489e+00 2.52 -4.144779497e+00 2.54 -4.077639589e+00 2.56 -4.008249143e+00 2.58 -3.936923061e+00 2.60 -3.863949909e+00 2.62 -3.789593918e+00 2.64 -3.714096850e+00 2.66 -3.637679743e+00 2.68 -3.560544534e+00 2.70 -3.482875166e+00 2.72 -3.404662336e+00 2.74 -3.325081224e+00 2.76 -3.245432143e+00 2.78 -3.167240048e+00 2.80 -3.089217803e+00 2.82 -3.011470977e+00 2.84 -2.934095698e+00 2.86 -2.857179520e+00 2.88 -2.780802222e+00 2.90 -2.705036562e+00 2.92 -2.629948958e+00 2.94 -2.555600129e+00 2.96 -2.482045677e+00 2.98 -2.409336618e+00 3.00 -2.337519873e+00 3.02 -2.266638703e+00 3.04 -2.196733106e+00 3.06 -2.127840163e+00 3.08 -2.059994348e+00 3.10 -1.993227792e+00 3.12 -1.927570504e+00 3.14 -1.863050561e+00 3.16 -1.799694254e+00 3.18 -1.737526198e+00 3.20 -1.676569408e+00 3.22 -1.616845347e+00 3.24 -1.558373943e+00 3.26 -1.501173570e+00 3.28 -1.445261023e+00 3.30 -1.390651455e+00 3.32 -1.337358308e+00 3.34 -1.285393225e+00 3.36 -1.234765961e+00 3.38 -1.185484277e+00 3.40 -1.137553845e+00 3.42 -1.090978148e+00 3.44 -1.045758394e+00 3.46 -1.001893434e+00 3.48 -9.593796987e-01 3.50 -9.182111536e-01 3.52 -8.783792706e-01 3.54 -8.398730234e-01 3.56 -8.026789063e-01 3.58 -7.667809763e-01 3.60 -7.321609203e-01 3.62 -6.987981460e-01 3.64 -6.666698953e-01 3.66 -6.357513795e-01 3.68 -6.060159339e-01 3.70 -5.774351890e-01 3.72 -5.499792560e-01 3.74 -5.236169239e-01 3.76 -4.983158639e-01 3.78 -4.740428394e-01 3.80 -4.507639170e-01 3.82 -4.283970357e-01 3.84 -4.028337118e-01 3.86 -3.564204743e-01 3.88 -2.758189570e-01 3.90 -2.175817531e-01 3.92 -2.044161361e-01 3.94 -1.917418364e-01 3.96 -1.795413853e-01 3.98 -1.677979294e-01 4.00 -1.564952263e-01 4.02 -1.456176379e-01 4.04 -1.351501197e-01 4.06 -1.250782088e-01 4.08 -1.153880088e-01 4.10 -1.060661731e-01 4.12 -9.709988741e-02 4.14 -8.847684983e-02 4.16 -8.018525134e-02 4.18 -7.221375495e-02 4.20 -6.455147484e-02 4.22 -5.718795542e-02 4.24 -5.011315053e-02 4.26 -4.331740295e-02 4.28 -3.679142457e-02 4.30 -3.052627702e-02 4.32 -2.451335325e-02 4.34 -1.874435980e-02 4.36 -1.321130014e-02 4.38 -7.906458814e-03 4.40 -2.822386686e-03 4.42 1.864065204e-03 4.44 3.724755720e-03 4.46 -2.469651537e-03 4.48 -1.309034743e-02 4.50 -8.287392297e-23 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 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