# 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 = MgZr2 # 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 5.527756178e+02 1.16 5.126875987e+02 1.18 4.756995030e+02 1.20 4.415441049e+02 1.22 4.099777564e+02 1.24 3.807803703e+02 1.26 3.537546479e+02 1.28 3.287227561e+02 1.30 3.055230277e+02 1.32 2.840085170e+02 1.34 2.640458735e+02 1.36 2.455141734e+02 1.38 2.283039532e+02 1.40 2.123157441e+02 1.42 1.974578545e+02 1.44 1.836445659e+02 1.46 1.707958149e+02 1.48 1.588378909e+02 1.50 1.477037424e+02 1.52 1.373324278e+02 1.54 1.276681543e+02 1.56 1.186596780e+02 1.58 1.102601963e+02 1.60 1.024271720e+02 1.62 9.512171323e+01 1.64 8.830779361e+01 1.66 8.195165210e+01 1.68 7.602154420e+01 1.70 7.048785157e+01 1.72 6.532314575e+01 1.74 6.050216240e+01 1.76 5.600163157e+01 1.78 5.180020021e+01 1.80 4.787925598e+01 1.82 4.422048634e+01 1.84 4.080615167e+01 1.86 3.761945662e+01 1.88 3.464462472e+01 1.90 3.186699837e+01 1.92 2.927339403e+01 1.94 2.685183021e+01 1.96 2.459127120e+01 1.98 2.248147463e+01 2.00 2.051291056e+01 2.02 1.867669188e+01 2.04 1.696450061e+01 2.06 1.536850231e+01 2.08 1.388125663e+01 2.10 1.249567211e+01 2.12 1.120500823e+01 2.14 1.000291022e+01 2.16 8.883469663e+00 2.18 7.841231280e+00 2.20 6.871170323e+00 2.22 5.968604200e+00 2.24 5.129132967e+00 2.26 4.348624136e+00 2.28 3.623214687e+00 2.30 2.949377311e+00 2.32 2.323881925e+00 2.34 1.743809590e+00 2.36 1.206470744e+00 2.38 7.093495724e-01 2.40 2.500473379e-01 2.42 -1.737719907e-01 2.44 -5.643972056e-01 2.46 -9.240855109e-01 2.48 -1.255042211e+00 2.50 -1.559385563e+00 2.52 -1.839106223e+00 2.54 -2.096040512e+00 2.56 -2.332002564e+00 2.58 -2.548375331e+00 2.60 -2.746302845e+00 2.62 -2.926837694e+00 2.64 -3.090976885e+00 2.66 -3.239659156e+00 2.68 -3.373797977e+00 2.70 -3.494285626e+00 2.72 -3.601849605e+00 2.74 -3.696931632e+00 2.76 -3.780003553e+00 2.78 -3.851584184e+00 2.80 -3.912234696e+00 2.82 -3.962509162e+00 2.84 -4.002962888e+00 2.86 -4.034139064e+00 2.88 -4.056566091e+00 2.90 -4.070757717e+00 2.92 -4.077214208e+00 2.94 -4.076423343e+00 2.96 -4.068860655e+00 2.98 -4.054988877e+00 3.00 -4.035256927e+00 3.02 -4.010099007e+00 3.04 -3.979927218e+00 3.06 -3.945163275e+00 3.08 -3.906192168e+00 3.10 -3.863400644e+00 3.12 -3.817168745e+00 3.14 -3.767884383e+00 3.16 -3.715924447e+00 3.18 -3.661665607e+00 3.20 -3.605475038e+00 3.22 -3.547703830e+00 3.24 -3.488681349e+00 3.26 -3.428711878e+00 3.28 -3.368073548e+00 3.30 -3.307018337e+00 3.32 -3.245771692e+00 3.34 -3.184531052e+00 3.36 -3.123463709e+00 3.38 -3.062705279e+00 3.40 -3.002357305e+00 3.42 -2.942501229e+00 3.44 -2.883184988e+00 3.46 -2.824441396e+00 3.48 -2.766290188e+00 3.50 -2.708742593e+00 3.52 -2.651804656e+00 3.54 -2.595479294e+00 3.56 -2.539767330e+00 3.58 -2.484667848e+00 3.60 -2.430178189e+00 3.62 -2.376293895e+00 3.64 -2.323008822e+00 3.66 -2.270315640e+00 3.68 -2.218206835e+00 3.70 -2.166676350e+00 3.72 -2.115721883e+00 3.74 -2.065347802e+00 3.76 -2.015572759e+00 3.78 -1.966438516e+00 3.80 -1.917978290e+00 3.82 -1.870242443e+00 3.84 -1.823300561e+00 3.86 -1.777238164e+00 3.88 -1.732150766e+00 3.90 -1.688135805e+00 3.92 -1.645278713e+00 3.94 -1.603664620e+00 3.96 -1.563339518e+00 3.98 -1.524324053e+00 4.00 -1.486597558e+00 4.02 -1.450116301e+00 4.04 -1.414820981e+00 4.06 -1.380641840e+00 4.08 -1.347503856e+00 4.10 -1.315327743e+00 4.12 -1.284048511e+00 4.14 -1.253594373e+00 4.16 -1.223904807e+00 4.18 -1.194926808e+00 4.20 -1.166614909e+00 4.22 -1.138930775e+00 4.24 -1.111842528e+00 4.26 -1.085323932e+00 4.28 -1.059353538e+00 4.30 -1.033913855e+00 4.32 -1.008990572e+00 4.34 -9.845718770e-01 4.36 -9.606478609e-01 4.38 -9.372100212e-01 4.40 -9.142508505e-01 4.42 -8.917635057e-01 4.44 -8.697415444e-01 4.46 -8.481787205e-01 4.48 -8.270688265e-01 4.50 -8.064055772e-01 4.52 -7.861825253e-01 4.54 -7.663930052e-01 4.56 -7.470301008e-01 4.58 -7.280866335e-01 4.60 -7.095551687e-01 4.62 -6.914280389e-01 4.64 -6.736973806e-01 4.66 -6.563551829e-01 4.68 -6.393933448e-01 4.70 -6.228037368e-01 4.72 -6.065782626e-01 4.74 -5.907089171e-01 4.76 -5.751878342e-01 4.78 -5.600073226e-01 4.80 -5.451514768e-01 4.82 -5.306312329e-01 4.84 -5.164293843e-01 4.86 -5.025389901e-01 4.88 -4.889531955e-01 4.90 -4.756651735e-01 4.92 -4.626680605e-01 4.94 -4.499548894e-01 4.96 -4.375185247e-01 4.98 -4.253516032e-01 5.00 -4.134464843e-01 5.02 -4.017952112e-01 5.04 -3.903894877e-01 5.06 -3.792206698e-01 5.08 -3.682797778e-01 5.10 -3.575575282e-01 5.12 -3.470443909e-01 5.14 -3.367306731e-01 5.16 -3.266066340e-01 5.18 -3.166626343e-01 5.20 -3.068893221e-01 5.22 -2.972778594e-01 5.24 -2.878201861e-01 5.26 -2.785093200e-01 5.28 -2.693396842e-01 5.30 -2.603074474e-01 5.32 -2.514108580e-01 5.34 -2.426505433e-01 5.36 -2.340297420e-01 5.38 -2.255544329e-01 5.40 -2.172333226e-01 5.42 -2.090776645e-01 5.44 -2.011008881e-01 5.46 -1.933180409e-01 5.48 -1.857450644e-01 5.50 -1.783979502e-01 5.52 -1.712918403e-01 5.54 -1.644401497e-01 5.56 -1.578537891e-01 5.58 -1.515405529e-01 5.60 -1.455047237e-01 5.62 -1.397469103e-01 5.64 -1.342641154e-01 5.66 -1.290499993e-01 5.68 -1.240952965e-01 5.70 -1.193883282e-01 5.72 -1.149154086e-01 5.74 -1.106615816e-01 5.76 -1.066113492e-01 5.78 -1.027488223e-01 5.80 -9.905810374e-02 5.82 -9.552359141e-02 5.84 -9.213020315e-02 5.86 -8.886353314e-02 5.88 -8.570995191e-02 5.90 -8.265666291e-02 5.92 -7.969172822e-02 5.94 -7.680407489e-02 5.96 -7.398349193e-02 5.98 -7.122062586e-02 6.00 -6.850698174e-02