# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = MoTi2 # 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 2024-04-11 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 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 3.410849853e+02 1.16 3.146873775e+02 1.18 2.904202433e+02 1.20 2.680891347e+02 1.22 2.475206275e+02 1.24 2.285606288e+02 1.26 2.110725581e+02 1.28 1.949352810e+02 1.30 1.800399470e+02 1.32 1.662865984e+02 1.34 1.535819644e+02 1.36 1.418387594e+02 1.38 1.309759123e+02 1.40 1.209189900e+02 1.42 1.116004342e+02 1.44 1.029596441e+02 1.46 9.494273713e+01 1.48 8.750175730e+01 1.50 8.059363578e+01 1.52 7.417936997e+01 1.54 6.822358417e+01 1.56 6.269431573e+01 1.58 5.756269062e+01 1.60 5.280233962e+01 1.62 4.838874660e+01 1.64 4.429872945e+01 1.66 4.051005173e+01 1.68 3.700117393e+01 1.70 3.375125658e+01 1.72 3.074165117e+01 1.74 2.795655979e+01 1.76 2.537866471e+01 1.78 2.299178600e+01 1.80 2.078100816e+01 1.82 1.873269845e+01 1.84 1.683457540e+01 1.86 1.507572063e+01 1.88 1.344646742e+01 1.90 1.193818306e+01 1.92 1.054301024e+01 1.94 9.253642021e+00 1.96 8.063177709e+00 1.98 6.965053713e+00 2.00 5.953001665e+00 2.02 5.020993277e+00 2.04 4.163178319e+00 2.06 3.373855647e+00 2.08 2.647507380e+00 2.10 1.978886545e+00 2.12 1.363115061e+00 2.14 7.957520224e-01 2.16 2.728175857e-01 2.18 -2.092234053e-01 2.20 -6.535078418e-01 2.22 -1.062840486e+00 2.24 -1.439762814e+00 2.26 -1.786606342e+00 2.28 -2.105520069e+00 2.30 -2.398474790e+00 2.32 -2.667260657e+00 2.34 -2.913488533e+00 2.36 -3.138602856e+00 2.38 -3.343904532e+00 2.40 -3.530580956e+00 2.42 -3.699737597e+00 2.44 -3.852424762e+00 2.46 -3.989656507e+00 2.48 -4.112401175e+00 2.50 -4.221477340e+00 2.52 -4.317910159e+00 2.54 -4.402721799e+00 2.56 -4.476909542e+00 2.58 -4.541440673e+00 2.60 -4.596978038e+00 2.62 -4.644130223e+00 2.64 -4.683473289e+00 2.66 -4.715547360e+00 2.68 -4.740740075e+00 2.70 -4.759332205e+00 2.72 -4.771616513e+00 2.74 -4.777741618e+00 2.76 -4.777739979e+00 2.78 -4.771700482e+00 2.80 -4.759760852e+00 2.82 -4.742094041e+00 2.84 -4.718898534e+00 2.86 -4.690390897e+00 2.88 -4.656800052e+00 2.90 -4.618362099e+00 2.92 -4.575315078e+00 2.94 -4.527893960e+00 2.96 -4.476326963e+00 2.98 -4.420834246e+00 3.00 -4.361628818e+00 3.02 -4.298918020e+00 3.04 -4.232903097e+00 3.06 -4.163776052e+00 3.08 -4.091712827e+00 3.10 -4.016867609e+00 3.12 -3.939369347e+00 3.14 -3.859323346e+00 3.16 -3.776816553e+00 3.18 -3.691926406e+00 3.20 -3.604730169e+00 3.22 -3.515313845e+00 3.24 -3.423779998e+00 3.26 -3.330254477e+00 3.28 -3.234892341e+00 3.30 -3.137883133e+00 3.32 -3.039455429e+00 3.34 -2.939880317e+00 3.36 -2.839473210e+00 3.38 -2.738593410e+00 3.40 -2.637640874e+00 3.42 -2.537050215e+00 3.44 -2.437281422e+00 3.46 -2.338808614e+00 3.48 -2.242106774e+00 3.50 -2.147637433e+00 3.52 -2.055833869e+00 3.54 -1.967086387e+00 3.56 -1.881728388e+00 3.58 -1.800024195e+00 3.60 -1.722159958e+00 3.62 -1.648239028e+00 3.64 -1.578282753e+00 3.66 -1.512236849e+00 3.68 -1.449982447e+00 3.70 -1.391350173e+00 3.72 -1.336135286e+00 3.74 -1.284112133e+00 3.76 -1.235046656e+00 3.78 -1.188706345e+00 3.80 -1.144867498e+00 3.82 -1.103320030e+00 3.84 -1.063870246e+00 3.86 -1.026342030e+00 3.88 -9.905769042e-01 3.90 -9.564333116e-01 3.92 -9.237853622e-01 3.94 -8.925216923e-01 3.96 -8.625434780e-01 3.98 -8.337632578e-01 4.00 -8.061034267e-01 4.02 -7.794949407e-01 4.04 -7.538761597e-01 4.06 -7.291918331e-01 4.08 -7.053922188e-01 4.10 -6.824322200e-01 4.12 -6.602711783e-01 4.14 -6.388716235e-01 4.16 -6.181992924e-01 4.18 -5.982225961e-01 4.20 -5.789122765e-01 4.22 -5.602411130e-01 4.24 -5.421836702e-01 4.26 -5.247160809e-01 4.28 -5.078158589e-01 4.30 -4.914617359e-01 4.32 -4.756335197e-01 4.34 -4.603119689e-01 4.36 -4.454786831e-01 4.38 -4.311160043e-01 4.40 -4.172069293e-01 4.42 -4.037350300e-01 4.44 -3.906843811e-01 4.46 -3.780394940e-01 4.48 -3.657852558e-01 4.50 -3.539068726e-01 4.52 -3.423898183e-01 4.54 -3.312197873e-01 4.56 -3.203826515e-01 4.58 -3.098644244e-01 4.60 -2.996512313e-01 4.62 -2.897292891e-01 4.64 -2.800848971e-01 4.66 -2.707044434e-01 4.68 -2.615744296e-01 4.70 -2.526815188e-01 4.72 -2.440126137e-01 4.74 -2.355549671e-01 4.76 -2.272963332e-01 4.78 -2.192251616e-01 4.80 -2.113307252e-01 4.82 -2.036038645e-01 4.84 -1.960365785e-01 4.86 -1.886228663e-01 4.88 -1.813589236e-01 4.90 -1.742434336e-01 4.92 -1.672777775e-01 4.94 -1.604661197e-01 4.96 -1.538153215e-01 4.98 -1.473346545e-01 5.00 -1.410352963e-01 5.02 -1.349296255e-01 5.04 -1.290303582e-01 5.06 -1.233496031e-01 5.08 -1.178977671e-01 5.10 -1.126826695e-01 5.12 -1.077097756e-01 5.14 -1.029811250e-01 5.16 -9.849517202e-02 5.18 -9.424694257e-02 5.20 -9.022840203e-02 5.22 -8.642896952e-02 5.24 -8.283610682e-02 5.26 -7.943591835e-02 5.28 -7.621371167e-02 5.30 -7.315448497e-02 5.32 -7.024332457e-02 5.34 -6.746570875e-02 5.36 -6.480772434e-02 5.38 -6.225620857e-02 5.40 -5.979883163e-02 5.42 -5.742413602e-02 5.44 -5.512154786e-02 5.46 -5.288137330e-02 5.48 -5.069479129e-02 5.50 -4.855385123e-02 5.52 -4.645148177e-02 5.54 -4.438151488e-02 5.56 -4.233872667e-02 5.58 -4.031889409e-02 5.60 -3.831886439e-02 5.62 -3.633663110e-02 5.64 -3.437140803e-02 5.66 -3.242368989e-02 5.68 -3.049529007e-02 5.70 -2.858933673e-02 5.72 -2.671021833e-02 5.74 -2.486346834e-02 5.76 -2.305558391e-02 5.78 -2.129378047e-02 5.80 -1.958568522e-02 5.82 -1.793899707e-02 5.84 -1.636112903e-02 5.86 -1.485885824e-02 5.88 -1.343801245e-02 5.90 -1.210321663e-02 5.92 -1.085764492e-02 5.94 -9.702907646e-03 5.96 -8.639439120e-03 5.98 -7.666259963e-03 6.00 -6.781100901e-03