# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = CaZn2 # 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 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 2.600276837e+02 1.06 2.424821883e+02 1.08 2.261303657e+02 1.10 2.108887999e+02 1.12 1.966800642e+02 1.14 1.834322817e+02 1.16 1.710787202e+02 1.18 1.595574152e+02 1.20 1.488108228e+02 1.22 1.387854960e+02 1.24 1.294317875e+02 1.26 1.207035717e+02 1.28 1.125579898e+02 1.30 1.049552117e+02 1.32 9.785821697e+01 1.34 9.123259073e+01 1.36 8.504633570e+01 1.38 7.926969711e+01 1.40 7.387500133e+01 1.42 6.883650562e+01 1.44 6.413025966e+01 1.46 5.973397655e+01 1.48 5.562691387e+01 1.50 5.178976298e+01 1.52 4.820454685e+01 1.54 4.485452495e+01 1.56 4.172410548e+01 1.58 3.879876366e+01 1.60 3.606496632e+01 1.62 3.351010161e+01 1.64 3.112241419e+01 1.66 2.889094480e+01 1.68 2.680547449e+01 1.70 2.485647265e+01 1.72 2.303504900e+01 1.74 2.133290886e+01 1.76 1.974231183e+01 1.78 1.825603324e+01 1.80 1.686732857e+01 1.82 1.556990025e+01 1.84 1.435786694e+01 1.86 1.322573497e+01 1.88 1.216837179e+01 1.90 1.118098133e+01 1.92 1.025908114e+01 1.94 9.398481063e+00 1.96 8.595263493e+00 1.98 7.845764979e+00 2.00 7.146559145e+00 2.02 6.494440778e+00 2.04 5.886411062e+00 2.06 5.319663809e+00 2.08 4.791572671e+00 2.10 4.299679219e+00 2.12 3.841681867e+00 2.14 3.415425529e+00 2.16 3.018892025e+00 2.18 2.650191102e+00 2.20 2.307552107e+00 2.22 1.989316197e+00 2.24 1.693929096e+00 2.26 1.419934328e+00 2.28 1.165966924e+00 2.30 9.307475306e-01 2.32 7.130769293e-01 2.34 5.118309141e-01 2.36 3.259555138e-01 2.38 1.544625257e-01 2.40 -3.574648844e-03 2.42 -1.490249010e-01 2.44 -2.827030502e-01 2.46 -4.053732462e-01 2.48 -5.177521459e-01 2.50 -6.205118869e-01 2.52 -7.142828660e-01 2.54 -7.996563408e-01 2.56 -8.771868618e-01 2.58 -9.473945505e-01 2.60 -1.010767231e+00 2.62 -1.067762427e+00 2.64 -1.118809229e+00 2.66 -1.164310049e+00 2.68 -1.204642260e+00 2.70 -1.240159734e+00 2.72 -1.271194283e+00 2.74 -1.298057012e+00 2.76 -1.321039586e+00 2.78 -1.340415419e+00 2.80 -1.356440788e+00 2.82 -1.369355884e+00 2.84 -1.379385787e+00 2.86 -1.386741396e+00 2.88 -1.391620288e+00 2.90 -1.394207534e+00 2.92 -1.394676463e+00 2.94 -1.393189375e+00 2.96 -1.389898220e+00 2.98 -1.384945226e+00 3.00 -1.378463495e+00 3.02 -1.370577564e+00 3.04 -1.361403927e+00 3.06 -1.351051532e+00 3.08 -1.339622242e+00 3.10 -1.327211272e+00 3.12 -1.313907603e+00 3.14 -1.299794362e+00 3.16 -1.284949190e+00 3.18 -1.269444580e+00 3.20 -1.253348201e+00 3.22 -1.236723195e+00 3.24 -1.219628468e+00 3.26 -1.202118949e+00 3.28 -1.184245848e+00 3.30 -1.166056888e+00 3.32 -1.147596530e+00 3.34 -1.128906179e+00 3.36 -1.110024382e+00 3.38 -1.090987013e+00 3.40 -1.071827446e+00 3.42 -1.052576717e+00 3.44 -1.033263678e+00 3.46 -1.013915142e+00 3.48 -9.945560169e-01 3.50 -9.752094321e-01 3.52 -9.558968577e-01 3.54 -9.366382159e-01 3.56 -9.174519856e-01 3.58 -8.983553001e-01 3.60 -8.793640388e-01 3.62 -8.604929124e-01 3.64 -8.417555432e-01 3.66 -8.231645394e-01 3.68 -8.047315650e-01 3.70 -7.864674039e-01 3.72 -7.683820205e-01 3.74 -7.504846156e-01 3.76 -7.327836775e-01 3.78 -7.152870305e-01 3.80 -6.980018789e-01 3.82 -6.809348472e-01 3.84 -6.640920181e-01 3.86 -6.474789662e-01 3.88 -6.311007895e-01 3.90 -6.149621380e-01 3.92 -5.990672392e-01 3.94 -5.834199218e-01 3.96 -5.680236369e-01 3.98 -5.528814766e-01 4.00 -5.379961911e-01 4.02 -5.233702039e-01 4.04 -5.090056253e-01 4.06 -4.949042637e-01 4.08 -4.810676367e-01 4.10 -4.674969799e-01 4.12 -4.541932548e-01 4.14 -4.411571563e-01 4.16 -4.283891182e-01 4.18 -4.158893192e-01 4.20 -4.036576876e-01 4.22 -3.916939054e-01 4.24 -3.799974126e-01 4.26 -3.685674108e-01 4.28 -3.574028669e-01 4.30 -3.465025168e-01 4.32 -3.358648686e-01 4.34 -3.254882072e-01 4.36 -3.153705979e-01 4.38 -3.055098906e-01 4.40 -2.959037251e-01 4.42 -2.865495360e-01 4.44 -2.774445583e-01 4.46 -2.685858338e-01 4.48 -2.599702176e-01 4.50 -2.515943858e-01 4.52 -2.434548428e-01 4.54 -2.355479299e-01 4.56 -2.278698346e-01 4.58 -2.204165996e-01 4.60 -2.131841326e-01 4.62 -2.061682175e-01 4.64 -1.993645243e-01 4.66 -1.927686208e-01 4.68 -1.863759837e-01 4.70 -1.801820106e-01 4.72 -1.741820318e-01 4.74 -1.683713219e-01 4.76 -1.627451121e-01 4.78 -1.572986023e-01 4.80 -1.520269725e-01 4.82 -1.469253948e-01 4.84 -1.419890446e-01 4.86 -1.372131121e-01 4.88 -1.325928125e-01 4.90 -1.281233968e-01 4.92 -1.238001617e-01 4.94 -1.196184583e-01 4.96 -1.155737017e-01 4.98 -1.116613787e-01 5.00 -1.078770556e-01 5.02 -1.042163847e-01 5.04 -1.006751112e-01 5.06 -9.724907809e-02 5.08 -9.393423157e-02 5.10 -9.072662490e-02 5.12 -8.762440100e-02 5.14 -8.475828993e-02 5.16 -8.270993782e-02 5.18 -8.205452290e-02 5.20 -8.075427074e-02 5.22 -7.802739493e-02 5.24 -7.537886117e-02 5.26 -7.280615824e-02 5.28 -7.030687253e-02 5.30 -6.787868551e-02 5.32 -6.551937092e-02 5.34 -6.322679184e-02 5.36 -6.099889767e-02 5.38 -5.883372093e-02 5.40 -5.672937407e-02 5.42 -5.468404616e-02 5.44 -5.269599967e-02 5.46 -5.076356709e-02 5.48 -4.888514775e-02 5.50 -4.705920452e-02 5.52 -4.528426073e-02 5.54 -4.355889702e-02 5.56 -4.188174836e-02 5.58 -4.025150117e-02 5.60 -3.866689051e-02 5.62 -3.712669738e-02 5.64 -3.562974625e-02 5.66 -3.417490254e-02 5.68 -3.276107037e-02 5.70 -3.138719040e-02 5.72 -3.005223776e-02 5.74 -2.875522016e-02 5.76 -2.749517610e-02 5.78 -2.627117320e-02 5.80 -2.508230664e-02 5.82 -2.392769776e-02 5.84 -2.280649271e-02 5.86 -2.171786121e-02 5.88 -2.066099547e-02 5.90 -1.963510909e-02 5.92 -1.858959263e-02 5.94 -1.692666904e-02 5.96 -1.328993626e-02 5.98 -6.557223303e-03 6.00 -4.177272310e-23