# 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 = Ti2Zr # 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 3.707820039e+02 1.16 3.429550440e+02 1.18 3.173286802e+02 1.20 2.937099869e+02 1.22 2.719240146e+02 1.24 2.518130334e+02 1.26 2.332360764e+02 1.28 2.160671785e+02 1.30 2.001921775e+02 1.32 1.855062364e+02 1.34 1.719126878e+02 1.36 1.593228230e+02 1.38 1.476559432e+02 1.40 1.368389261e+02 1.42 1.268051646e+02 1.44 1.174935927e+02 1.46 1.088483640e+02 1.48 1.008187243e+02 1.50 9.335850230e+01 1.52 8.642528370e+01 1.54 7.997976723e+01 1.56 7.398554369e+01 1.58 6.840919490e+01 1.60 6.322026773e+01 1.62 5.839102129e+01 1.64 5.389604921e+01 1.66 4.971184791e+01 1.68 4.581641861e+01 1.70 4.218910010e+01 1.72 3.881063559e+01 1.74 3.566331017e+01 1.76 3.273092502e+01 1.78 2.999862243e+01 1.80 2.745308106e+01 1.82 2.508231149e+01 1.84 2.287453819e+01 1.86 2.081854132e+01 1.88 1.890383296e+01 1.90 1.712068861e+01 1.92 1.546013072e+01 1.94 1.391389696e+01 1.96 1.247434394e+01 1.98 1.113439461e+01 2.00 9.887495640e+00 2.02 8.727548380e+00 2.04 7.648826148e+00 2.06 6.645909254e+00 2.08 5.713668666e+00 2.10 4.847285194e+00 2.12 4.042298295e+00 2.14 3.294621544e+00 2.16 2.600537849e+00 2.18 1.956648755e+00 2.20 1.359807021e+00 2.22 8.070261904e-01 2.24 2.954226943e-01 2.26 -1.777969016e-01 2.28 -6.153041018e-01 2.30 -1.019593815e+00 2.32 -1.392961662e+00 2.34 -1.737471828e+00 2.36 -2.054992105e+00 2.38 -2.347219680e+00 2.40 -2.615714205e+00 2.42 -2.861933752e+00 2.44 -3.087256528e+00 2.46 -3.293008583e+00 2.48 -3.480478800e+00 2.50 -3.650925424e+00 2.52 -3.805569841e+00 2.54 -3.945577963e+00 2.56 -4.072035374e+00 2.58 -4.185959904e+00 2.60 -4.288274251e+00 2.62 -4.379672087e+00 2.64 -4.460784862e+00 2.66 -4.532190197e+00 2.68 -4.594440479e+00 2.70 -4.648071172e+00 2.72 -4.693606906e+00 2.74 -4.731628224e+00 2.76 -4.762584151e+00 2.78 -4.786651384e+00 2.80 -4.804050115e+00 2.82 -4.815027241e+00 2.84 -4.819856357e+00 2.86 -4.818828575e+00 2.88 -4.812248712e+00 2.90 -4.800432553e+00 2.92 -4.783661299e+00 2.94 -4.762057543e+00 2.96 -4.735747239e+00 2.98 -4.704906192e+00 3.00 -4.669752866e+00 3.02 -4.630540947e+00 3.04 -4.587549758e+00 3.06 -4.541072211e+00 3.08 -4.491400126e+00 3.10 -4.438811177e+00 3.12 -4.383556314e+00 3.14 -4.325867813e+00 3.16 -4.265941878e+00 3.18 -4.203958543e+00 3.20 -4.140086678e+00 3.22 -4.074493277e+00 3.24 -4.007351766e+00 3.26 -3.938848008e+00 3.28 -3.869182862e+00 3.30 -3.798570434e+00 3.32 -3.727231916e+00 3.34 -3.655385995e+00 3.36 -3.583237974e+00 3.38 -3.510970329e+00 3.40 -3.438735802e+00 3.42 -3.366662249e+00 3.44 -3.294848123e+00 3.46 -3.223376059e+00 3.48 -3.152319867e+00 3.50 -3.081752408e+00 3.52 -3.011751053e+00 3.54 -2.942399740e+00 3.56 -2.873787378e+00 3.58 -2.806003183e+00 3.60 -2.739130217e+00 3.62 -2.673238845e+00 3.64 -2.608381751e+00 3.66 -2.544591598e+00 3.68 -2.481881680e+00 3.70 -2.420249147e+00 3.72 -2.359679958e+00 3.74 -2.300154611e+00 3.76 -2.241653784e+00 3.78 -2.184163278e+00 3.80 -2.127677800e+00 3.82 -2.072203264e+00 3.84 -2.017757400e+00 3.86 -1.964368562e+00 3.88 -1.912072873e+00 3.90 -1.860910063e+00 3.92 -1.810918622e+00 3.94 -1.762131392e+00 3.96 -1.714571476e+00 3.98 -1.668250249e+00 4.00 -1.623166671e+00 4.02 -1.579308127e+00 4.04 -1.536652317e+00 4.06 -1.495169654e+00 4.08 -1.454825737e+00 4.10 -1.415577461e+00 4.12 -1.377400263e+00 4.14 -1.340249137e+00 4.16 -1.304087770e+00 4.18 -1.268881429e+00 4.20 -1.234597132e+00 4.22 -1.201203643e+00 4.24 -1.168671380e+00 4.26 -1.136972289e+00 4.28 -1.106079728e+00 4.30 -1.075968367e+00 4.32 -1.046614133e+00 4.34 -1.017994167e+00 4.36 -9.900868154e-01 4.38 -9.628716142e-01 4.40 -9.363292670e-01 4.42 -9.104416019e-01 4.44 -8.851914980e-01 4.46 -8.605627805e-01 4.48 -8.365400866e-01 4.50 -8.131087082e-01 4.52 -7.902544223e-01 4.54 -7.679633187e-01 4.56 -7.462216363e-01 4.58 -7.250156182e-01 4.60 -7.043313922e-01 4.62 -6.841548834e-01 4.64 -6.644717621e-01 4.66 -6.452674299e-01 4.68 -6.265270448e-01 4.70 -6.082355867e-01 4.72 -5.903779636e-01 4.74 -5.729391595e-01 4.76 -5.559044249e-01 4.78 -5.392595086e-01 4.80 -5.229867486e-01 4.82 -5.070828207e-01 4.84 -4.915317315e-01 4.86 -4.763242910e-01 4.88 -4.614534120e-01 4.90 -4.469144077e-01 4.92 -4.327052091e-01 4.94 -4.188264579e-01 4.96 -4.052814344e-01 4.98 -3.920757887e-01 5.00 -3.792170608e-01 5.02 -3.667140042e-01 5.04 -3.545757539e-01 5.06 -3.428109109e-01 5.08 -3.314266336e-01 5.10 -3.204278286e-01 5.12 -3.098165262e-01 5.14 -2.995914956e-01 5.16 -2.897481222e-01 5.18 -2.802785332e-01 5.20 -2.711719291e-01 5.22 -2.624150591e-01 5.24 -2.539927756e-01 5.26 -2.458886042e-01 5.28 -2.380852826e-01 5.30 -2.305652319e-01 5.32 -2.233109456e-01 5.34 -2.163052888e-01 5.36 -2.095317144e-01 5.38 -2.029744062e-01 5.40 -1.966183645e-01 5.42 -1.904494486e-01 5.44 -1.844543904e-01 5.46 -1.786207926e-01 5.48 -1.729371220e-01 5.50 -1.673927060e-01 5.52 -1.619777391e-01 5.54 -1.566833025e-01 5.56 -1.515013998e-01 5.58 -1.464250068e-01 5.60 -1.414481327e-01 5.62 -1.365658882e-01 5.64 -1.317745497e-01 5.66 -1.270716130e-01 5.68 -1.224558203e-01 5.70 -1.179271519e-01 5.72 -1.134867673e-01 5.74 -1.091368891e-01 5.76 -1.048806234e-01 5.78 -1.007217194e-01 5.80 -9.666427552e-02 5.82 -9.271240993e-02 5.84 -8.886991729e-02 5.86 -8.513993736e-02 5.88 -8.152466265e-02 5.90 -7.802510890e-02 5.92 -7.464089526e-02 5.94 -7.137016117e-02 5.96 -6.820998105e-02 5.98 -6.515617499e-02 6.00 -6.220348034e-02