# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Ni # implementation = 2022--Mahata-A--Al-Ni--LAMMPS--ipr1 # composition = Al2Ni # 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 4.856272268e+02 0.82 4.465465894e+02 0.84 4.110902729e+02 0.86 3.788713883e+02 0.88 3.495503245e+02 0.90 3.228282026e+02 0.92 2.984413384e+02 0.94 2.761565473e+02 0.96 2.557671498e+02 0.98 2.370895615e+02 1.00 2.199603738e+02 1.02 2.042338480e+02 1.04 1.897797586e+02 1.06 1.764815305e+02 1.08 1.642346272e+02 1.10 1.529451517e+02 1.12 1.425286306e+02 1.14 1.329089525e+02 1.16 1.240174406e+02 1.18 1.157920401e+02 1.20 1.081766059e+02 1.22 1.011202738e+02 1.24 9.457690800e+01 1.26 8.850462096e+01 1.28 8.288336932e+01 1.30 7.776150244e+01 1.32 7.308750919e+01 1.34 6.879936295e+01 1.36 6.484153267e+01 1.38 6.116551133e+01 1.40 5.772982579e+01 1.42 5.449970410e+01 1.44 5.144653059e+01 1.46 4.854718368e+01 1.48 4.578332481e+01 1.50 4.314068587e+01 1.52 4.060838783e+01 1.54 3.817831105e+01 1.56 3.584452872e+01 1.58 3.360280895e+01 1.60 3.145018658e+01 1.62 2.938460219e+01 1.64 2.740460416e+01 1.66 2.550910816e+01 1.68 2.369720781e+01 1.70 2.196803027e+01 1.72 2.032063017e+01 1.74 1.875391608e+01 1.76 1.726660370e+01 1.78 1.585719094e+01 1.80 1.452395020e+01 1.82 1.326493387e+01 1.84 1.207798984e+01 1.86 1.096078391e+01 1.88 9.910826805e+00 1.90 8.925503831e+00 1.92 8.002105524e+00 1.94 7.137858114e+00 1.96 6.329952817e+00 1.98 5.575573278e+00 2.00 4.871920698e+00 2.02 4.216236314e+00 2.04 3.605821095e+00 2.06 3.038052605e+00 2.08 2.510399061e+00 2.10 2.020430711e+00 2.12 1.565828689e+00 2.14 1.144391528e+00 2.16 7.540395417e-01 2.18 3.928173053e-01 2.20 5.889444566e-02 2.22 -2.494350485e-01 2.24 -5.337547847e-01 2.26 -7.955290159e-01 2.28 -1.036111391e+00 2.30 -1.256772266e+00 2.32 -1.458714136e+00 2.34 -1.643075380e+00 2.36 -1.810933455e+00 2.38 -1.963307943e+00 2.40 -2.101163450e+00 2.42 -2.225412362e+00 2.44 -2.336917476e+00 2.46 -2.436494499e+00 2.48 -2.524914429e+00 2.50 -2.602905819e+00 2.52 -2.671156934e+00 2.54 -2.730317803e+00 2.56 -2.781002169e+00 2.58 -2.823789350e+00 2.60 -2.859226001e+00 2.62 -2.887827800e+00 2.64 -2.910081043e+00 2.66 -2.926444166e+00 2.68 -2.937349194e+00 2.70 -2.943203109e+00 2.72 -2.944389167e+00 2.74 -2.941268133e+00 2.76 -2.934179469e+00 2.78 -2.923442452e+00 2.80 -2.909357247e+00 2.82 -2.892205918e+00 2.84 -2.872253395e+00 2.86 -2.849748388e+00 2.88 -2.824924259e+00 2.90 -2.797999850e+00 2.92 -2.769180263e+00 2.94 -2.738657614e+00 2.96 -2.706611735e+00 2.98 -2.673210850e+00 3.00 -2.638612210e+00 3.02 -2.602962705e+00 3.04 -2.566399432e+00 3.06 -2.529050248e+00 3.08 -2.491034282e+00 3.10 -2.452462429e+00 3.12 -2.413437818e+00 3.14 -2.374056251e+00 3.16 -2.334406622e+00 3.18 -2.294571319e+00 3.20 -2.254626595e+00 3.22 -2.214642930e+00 3.24 -2.174685366e+00 3.26 -2.134813828e+00 3.28 -2.095083432e+00 3.30 -2.055544766e+00 3.32 -2.016244168e+00 3.34 -1.977223981e+00 3.36 -1.938522799e+00 3.38 -1.900175696e+00 3.40 -1.862214448e+00 3.42 -1.824667734e+00 3.44 -1.787561339e+00 3.46 -1.750918333e+00 3.48 -1.714759249e+00 3.50 -1.679102247e+00 3.52 -1.643963271e+00 3.54 -1.609356195e+00 3.56 -1.575292963e+00 3.58 -1.541783723e+00 3.60 -1.508836945e+00 3.62 -1.476459545e+00 3.64 -1.444656990e+00 3.66 -1.413433405e+00 3.68 -1.382791672e+00 3.70 -1.352733517e+00 3.72 -1.323259605e+00 3.74 -1.294369615e+00 3.76 -1.266062320e+00 3.78 -1.238335662e+00 3.80 -1.211186816e+00 3.82 -1.184612256e+00 3.84 -1.158607814e+00 3.86 -1.133168741e+00 3.88 -1.108289753e+00 3.90 -1.083965089e+00 3.92 -1.060188549e+00 3.94 -1.036953545e+00 3.96 -1.014253138e+00 3.98 -9.920800770e-01 4.00 -9.704264960e-01 4.02 -9.491975201e-01 4.04 -9.278390172e-01 4.06 -9.052074383e-01 4.08 -8.795912798e-01 4.10 -8.486255164e-01 4.12 -8.090183802e-01 4.14 -7.560484013e-01 4.16 -6.829241714e-01 4.18 -5.804649797e-01 4.20 -4.385003530e-01 4.22 -2.530869646e-01 4.24 -5.456245461e-02 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00