# 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 = Al2Zr # 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 1.898030831e+02 1.16 1.764024704e+02 1.18 1.640243709e+02 1.20 1.525782404e+02 1.22 1.419799699e+02 1.24 1.321529954e+02 1.26 1.230302726e+02 1.28 1.145543162e+02 1.30 1.066748057e+02 1.32 9.934608955e+01 1.34 9.252607208e+01 1.36 8.617617960e+01 1.38 8.026140332e+01 1.40 7.474979283e+01 1.42 6.961150325e+01 1.44 6.481781933e+01 1.46 6.034088930e+01 1.48 5.615458713e+01 1.50 5.223592555e+01 1.52 4.856579209e+01 1.54 4.512840004e+01 1.56 4.190999076e+01 1.58 3.889768310e+01 1.60 3.607885342e+01 1.62 3.344124233e+01 1.64 3.097304343e+01 1.66 2.866205762e+01 1.68 2.649657145e+01 1.70 2.446566161e+01 1.72 2.256112714e+01 1.74 2.077716821e+01 1.76 1.910544559e+01 1.78 1.753827412e+01 1.80 1.606865946e+01 1.82 1.469029920e+01 1.84 1.339751596e+01 1.86 1.218517538e+01 1.88 1.104854711e+01 1.90 9.983192744e+00 1.92 8.984859951e+00 1.94 8.049426164e+00 1.96 7.172892910e+00 1.98 6.351463855e+00 2.00 5.581664279e+00 2.02 4.860423079e+00 2.04 4.185075761e+00 2.06 3.553276021e+00 2.08 2.962853159e+00 2.10 2.411669501e+00 2.12 1.897539253e+00 2.14 1.418211363e+00 2.16 9.714146426e-01 2.18 5.549169651e-01 2.20 1.665915682e-01 2.22 -1.955523306e-01 2.24 -5.333447362e-01 2.26 -8.484367235e-01 2.28 -1.142283427e+00 2.30 -1.416132200e+00 2.32 -1.671037223e+00 2.34 -1.907870348e+00 2.36 -2.127368736e+00 2.38 -2.330183349e+00 2.40 -2.516975982e+00 2.42 -2.688277491e+00 2.44 -2.844621572e+00 2.46 -2.986610960e+00 2.48 -3.114932120e+00 2.50 -3.230359032e+00 2.52 -3.333743435e+00 2.54 -3.425994159e+00 2.56 -3.507994560e+00 2.58 -3.580464093e+00 2.60 -3.644109394e+00 2.62 -3.699646948e+00 2.64 -3.747789509e+00 2.66 -3.789206699e+00 2.68 -3.824506514e+00 2.70 -3.854213124e+00 2.72 -3.878760256e+00 2.74 -3.898497122e+00 2.76 -3.913701796e+00 2.78 -3.924593418e+00 2.80 -3.931357499e+00 2.82 -3.934136911e+00 2.84 -3.933702770e+00 2.86 -3.931076694e+00 2.88 -3.925902796e+00 2.90 -3.917865112e+00 2.92 -3.906715492e+00 2.94 -3.892272435e+00 2.96 -3.874422021e+00 2.98 -3.853120421e+00 3.00 -3.828396770e+00 3.02 -3.800356101e+00 3.04 -3.769196099e+00 3.06 -3.735190041e+00 3.08 -3.698650149e+00 3.10 -3.659905587e+00 3.12 -3.619276555e+00 3.14 -3.577063547e+00 3.16 -3.533517234e+00 3.18 -3.488844327e+00 3.20 -3.443207380e+00 3.22 -3.396733967e+00 3.24 -3.349529116e+00 3.26 -3.301687834e+00 3.28 -3.253304981e+00 3.30 -3.204480630e+00 3.32 -3.155320262e+00 3.34 -3.105930516e+00 3.36 -3.056412426e+00 3.38 -3.006854667e+00 3.40 -2.957327642e+00 3.42 -2.907888021e+00 3.44 -2.858571545e+00 3.46 -2.809403623e+00 3.48 -2.760402330e+00 3.50 -2.711582682e+00 3.52 -2.662959707e+00 3.54 -2.614550130e+00 3.56 -2.566372817e+00 3.58 -2.518448322e+00 3.60 -2.470797895e+00 3.62 -2.423442305e+00 3.64 -2.376400725e+00 3.66 -2.329689870e+00 3.68 -2.283323522e+00 3.70 -2.237312521e+00 3.72 -2.191665247e+00 3.74 -2.146388586e+00 3.76 -2.101489286e+00 3.78 -2.056975532e+00 3.80 -2.012858464e+00 3.82 -1.969153303e+00 3.84 -1.925879698e+00 3.86 -1.883061034e+00 3.88 -1.840722576e+00 3.90 -1.798888662e+00 3.92 -1.757579383e+00 3.94 -1.716807463e+00 3.96 -1.676575857e+00 3.98 -1.636876687e+00 4.00 -1.597691539e+00 4.02 -1.558993016e+00 4.04 -1.520747164e+00 4.06 -1.482916373e+00 4.08 -1.445462374e+00 4.10 -1.408343707e+00 4.12 -1.371541103e+00 4.14 -1.335024077e+00 4.16 -1.298778361e+00 4.18 -1.262801162e+00 4.20 -1.227102809e+00 4.22 -1.191707930e+00 4.24 -1.156655959e+00 4.26 -1.122000735e+00 4.28 -1.087809020e+00 4.30 -1.054157842e+00 4.32 -1.021130746e+00 4.34 -9.888131798e-01 4.36 -9.572874591e-01 4.38 -9.266277943e-01 4.40 -8.968959274e-01 4.42 -8.681378100e-01 4.44 -8.403816039e-01 4.46 -8.136370809e-01 4.48 -7.878963109e-01 4.50 -7.631353819e-01 4.52 -7.393168189e-01 4.54 -7.163923614e-01 4.56 -6.943057985e-01 4.58 -6.729956403e-01 4.60 -6.523974818e-01 4.62 -6.324459990e-01 4.64 -6.130765727e-01 4.66 -5.942265841e-01 4.68 -5.758364427e-01 4.70 -5.578504247e-01 4.72 -5.402173868e-01 4.74 -5.228914189e-01 4.76 -5.058324732e-01 4.78 -4.890069938e-01 4.80 -4.723844774e-01 4.82 -4.559550210e-01 4.84 -4.397032777e-01 4.86 -4.236274172e-01 4.88 -4.077343975e-01 4.90 -3.920398326e-01 4.92 -3.765674901e-01 4.94 -3.613483720e-01 4.96 -3.464193705e-01 4.98 -3.318215347e-01 5.00 -3.175980379e-01 5.02 -3.037919772e-01 5.04 -2.904441693e-01 5.06 -2.775911139e-01 5.08 -2.652632826e-01 5.10 -2.534838531e-01 5.12 -2.422679593e-01 5.14 -2.316224665e-01 5.16 -2.215462324e-01 5.18 -2.120307696e-01 5.20 -2.030612023e-01 5.22 -1.946174034e-01 5.24 -1.866752003e-01 5.26 -1.792075619e-01 5.28 -1.721856941e-01 5.30 -1.655799999e-01 5.32 -1.593608816e-01 5.34 -1.534993783e-01 5.36 -1.479676410e-01 5.38 -1.427390108e-01 5.40 -1.377888073e-01 5.42 -1.330942776e-01 5.44 -1.286343815e-01 5.46 -1.243898074e-01 5.48 -1.203429300e-01 5.50 -1.164777274e-01 5.52 -1.127796750e-01 5.54 -1.092356244e-01 5.56 -1.058336775e-01 5.58 -1.025630602e-01 5.60 -9.941399995e-02 5.62 -9.637761052e-02 5.64 -9.344578368e-02 5.66 -9.061109009e-02 5.68 -8.786668893e-02 5.70 -8.520624637e-02 5.72 -8.262386251e-02 5.74 -8.011400646e-02 5.76 -7.767145922e-02 5.78 -7.529126390e-02 5.80 -7.296868312e-02 5.82 -7.069916329e-02 5.84 -6.847830577e-02 5.86 -6.630184510e-02 5.88 -6.416563433e-02 5.90 -6.206563799e-02 5.92 -5.999793319e-02 5.94 -5.795871927e-02 5.96 -5.594433674e-02 5.98 -5.395129594e-02 6.00 -5.197631800e-02