# 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 = Mo2Zr # 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 4.094660989e+02 1.16 3.781921580e+02 1.18 3.494444513e+02 1.20 3.230077656e+02 1.22 2.986834428e+02 1.24 2.762871440e+02 1.26 2.556487498e+02 1.28 2.366125359e+02 1.30 2.190362990e+02 1.32 2.027901500e+02 1.34 1.877554350e+02 1.36 1.738243479e+02 1.38 1.609002142e+02 1.40 1.488975471e+02 1.42 1.377411218e+02 1.44 1.273643099e+02 1.46 1.177076507e+02 1.48 1.087180577e+02 1.50 1.003482850e+02 1.52 9.255629235e+01 1.54 8.530450958e+01 1.56 7.855905829e+01 1.58 7.228903204e+01 1.60 6.646568918e+01 1.62 6.106155160e+01 1.64 5.604960605e+01 1.66 5.140286001e+01 1.68 4.709435577e+01 1.70 4.309758909e+01 1.72 3.938711772e+01 1.74 3.593918136e+01 1.76 3.273216118e+01 1.78 2.974690905e+01 1.80 2.697018007e+01 1.82 2.439133459e+01 1.84 2.199682998e+01 1.86 1.977454855e+01 1.88 1.771355525e+01 1.90 1.580389632e+01 1.92 1.403638601e+01 1.94 1.240241797e+01 1.96 1.089375482e+01 1.98 9.502406000e+00 2.00 8.220570695e+00 2.02 7.040603061e+00 2.04 5.954982086e+00 2.06 4.956283568e+00 2.08 4.037180158e+00 2.10 3.190488676e+00 2.12 2.409307476e+00 2.14 1.687191444e+00 2.16 1.018343644e+00 2.18 3.977354772e-01 2.20 -1.788637385e-01 2.22 -7.149684690e-01 2.24 -1.213503018e+00 2.26 -1.676934327e+00 2.28 -2.107382563e+00 2.30 -2.506701912e+00 2.32 -2.876565597e+00 2.34 -3.218492456e+00 2.36 -3.533911956e+00 2.38 -3.824188090e+00 2.40 -4.090635213e+00 2.42 -4.334529130e+00 2.44 -4.557103340e+00 2.46 -4.759554269e+00 2.48 -4.943039037e+00 2.50 -5.108670206e+00 2.52 -5.257502920e+00 2.54 -5.390514136e+00 2.56 -5.508579349e+00 2.58 -5.612509378e+00 2.60 -5.702931771e+00 2.62 -5.780010126e+00 2.64 -5.844315221e+00 2.66 -5.896503715e+00 2.68 -5.937204401e+00 2.70 -5.967042091e+00 2.72 -5.986655934e+00 2.74 -5.996702818e+00 2.76 -5.997755149e+00 2.78 -5.990239679e+00 2.80 -5.974169742e+00 2.82 -5.949491239e+00 2.84 -5.916259301e+00 2.86 -5.874625512e+00 2.88 -5.824833894e+00 2.90 -5.767220609e+00 2.92 -5.702213885e+00 2.94 -5.630330679e+00 2.96 -5.552167176e+00 2.98 -5.468381492e+00 3.00 -5.379668687e+00 3.02 -5.286730043e+00 3.04 -5.190240097e+00 3.06 -5.090815683e+00 3.08 -4.988991040e+00 3.10 -4.885201944e+00 3.12 -4.779775828e+00 3.14 -4.672955323e+00 3.16 -4.564881866e+00 3.18 -4.455637176e+00 3.20 -4.345261815e+00 3.22 -4.233781278e+00 3.24 -4.121231472e+00 3.26 -4.007681144e+00 3.28 -3.893248929e+00 3.30 -3.778113165e+00 3.32 -3.662513719e+00 3.34 -3.546746655e+00 3.36 -3.431154084e+00 3.38 -3.316112158e+00 3.40 -3.202018150e+00 3.42 -3.089286566e+00 3.44 -2.978330342e+00 3.46 -2.869558218e+00 3.48 -2.763361987e+00 3.50 -2.660104067e+00 3.52 -2.560104490e+00 3.54 -2.463628867e+00 3.56 -2.370878948e+00 3.58 -2.281987042e+00 3.60 -2.197014858e+00 3.62 -2.115956672e+00 3.64 -2.038746157e+00 3.66 -1.965265898e+00 3.68 -1.895358517e+00 3.70 -1.828838415e+00 3.72 -1.765503296e+00 3.74 -1.705144888e+00 3.76 -1.647558391e+00 3.78 -1.592550334e+00 3.80 -1.539944555e+00 3.82 -1.489586053e+00 3.84 -1.441342509e+00 3.86 -1.395103425e+00 3.88 -1.350777072e+00 3.90 -1.308285766e+00 3.92 -1.267560291e+00 3.94 -1.228534452e+00 3.96 -1.191140668e+00 3.98 -1.155307213e+00 4.00 -1.120957283e+00 4.02 -1.088009679e+00 4.04 -1.056380572e+00 4.06 -1.025985793e+00 4.08 -9.967431035e-01 4.10 -9.685668864e-01 4.12 -9.413998252e-01 4.14 -9.151654989e-01 4.16 -8.898034953e-01 4.18 -8.652596808e-01 4.20 -8.414856919e-01 4.22 -8.184385314e-01 4.24 -7.960800419e-01 4.26 -7.743763359e-01 4.28 -7.532972352e-01 4.30 -7.328157492e-01 4.32 -7.129076065e-01 4.34 -6.935508446e-01 4.36 -6.747254579e-01 4.38 -6.564130981e-01 4.40 -6.385968232e-01 4.42 -6.212608878e-01 4.44 -6.043905681e-01 4.46 -5.879720182e-01 4.48 -5.719921503e-01 4.50 -5.564385360e-01 4.52 -5.412993252e-01 4.54 -5.265631781e-01 4.56 -5.122192101e-01 4.58 -4.982569446e-01 4.60 -4.846662753e-01 4.62 -4.714374333e-01 4.64 -4.585609604e-01 4.66 -4.460276863e-01 4.68 -4.338287091e-01 4.70 -4.219553791e-01 4.72 -4.103992846e-01 4.74 -3.991522398e-01 4.76 -3.882062738e-01 4.78 -3.775536221e-01 4.80 -3.671824821e-01 4.82 -3.570946700e-01 4.84 -3.472779099e-01 4.86 -3.377252091e-01 4.88 -3.284297432e-01 4.90 -3.193848517e-01 4.92 -3.105840339e-01 4.94 -3.020209448e-01 4.96 -2.936893915e-01 4.98 -2.855833291e-01 5.00 -2.776968578e-01 5.02 -2.700242183e-01 5.04 -2.625597895e-01 5.06 -2.552980839e-01 5.08 -2.482337451e-01 5.10 -2.413615438e-01 5.12 -2.346763747e-01 5.14 -2.281732528e-01 5.16 -2.218473102e-01 5.18 -2.156937926e-01 5.20 -2.097080554e-01 5.22 -2.038855607e-01 5.24 -1.982218733e-01 5.26 -1.927126567e-01 5.28 -1.873536700e-01 5.30 -1.821407631e-01 5.32 -1.770698733e-01 5.34 -1.721370206e-01 5.36 -1.673383038e-01 5.38 -1.626698955e-01 5.40 -1.581280375e-01 5.42 -1.537090360e-01 5.44 -1.494092566e-01 5.46 -1.452251182e-01 5.48 -1.411530882e-01 5.50 -1.371896761e-01 5.52 -1.333314272e-01 5.54 -1.295749168e-01 5.56 -1.259167428e-01 5.58 -1.223535189e-01 5.60 -1.188818677e-01 5.62 -1.154984127e-01 5.64 -1.121997712e-01 5.66 -1.089825463e-01 5.68 -1.058433197e-01 5.70 -1.027786435e-01 5.72 -9.978503372e-02 5.74 -9.685896341e-02 5.76 -9.399685701e-02 5.78 -9.119508593e-02 5.80 -8.844996571e-02 5.82 -8.575775550e-02 5.84 -8.311466038e-02 5.86 -8.051683735e-02 5.88 -7.796040580e-02 5.90 -7.544146354e-02 5.92 -7.295610941e-02 5.94 -7.050047362e-02 5.96 -6.807075680e-02 5.98 -6.566327903e-02 6.00 -6.327454136e-02