# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Ni # implementation = 2025--Sharifi-H--Fe-Ti-Ni--LAMMPS--ipr1 # composition = Ni2Ti # 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 2025-07-01 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 4.862177016e+02 0.92 4.760411921e+02 0.94 4.644879996e+02 0.96 4.513652527e+02 0.98 4.366747203e+02 1.00 4.205459031e+02 1.02 4.031862449e+02 1.04 3.848446601e+02 1.06 3.657854230e+02 1.08 3.462700067e+02 1.10 3.265449696e+02 1.12 3.068343900e+02 1.14 2.873356566e+02 1.16 2.682177084e+02 1.18 2.496210005e+02 1.20 2.316586474e+02 1.22 2.144183400e+02 1.24 1.979647078e+02 1.26 1.823419112e+02 1.28 1.675762962e+02 1.30 1.536789918e+02 1.32 1.406483585e+02 1.34 1.284722597e+02 1.36 1.171301222e+02 1.38 1.065947765e+02 1.40 9.683406928e+01 1.42 8.781225816e+01 1.44 7.949120341e+01 1.46 7.183136808e+01 1.48 6.479264763e+01 1.50 5.833504590e+01 1.52 5.241921557e+01 1.54 4.700688112e+01 1.56 4.206115936e+01 1.58 3.754679431e+01 1.60 3.343031919e+01 1.62 2.968015745e+01 1.64 2.626667425e+01 1.66 2.316218757e+01 1.68 2.034094739e+01 1.70 1.777908995e+01 1.72 1.545457293e+01 1.74 1.334709651e+01 1.76 1.143798381e+01 1.78 9.709998166e+00 1.80 8.147240819e+00 1.82 6.735086098e+00 1.84 5.460111573e+00 1.86 4.310025342e+00 1.88 3.273592417e+00 1.90 2.340557458e+00 1.92 1.501559823e+00 1.94 7.480556008e-01 1.96 7.224769805e-02 1.98 -5.329781713e-01 2.00 -1.074111931e+00 2.02 -1.557072489e+00 2.04 -1.987256638e+00 2.06 -2.369583728e+00 2.08 -2.708534721e+00 2.10 -3.008177071e+00 2.12 -3.272210282e+00 2.14 -3.504005532e+00 2.16 -3.706634016e+00 2.18 -3.882885005e+00 2.20 -4.035281557e+00 2.22 -4.166120764e+00 2.24 -4.277495619e+00 2.26 -4.371312375e+00 2.28 -4.449306427e+00 2.30 -4.513056902e+00 2.32 -4.564000063e+00 2.34 -4.603441591e+00 2.36 -4.632567857e+00 2.38 -4.652456268e+00 2.40 -4.664084732e+00 2.42 -4.668339222e+00 2.44 -4.665939969e+00 2.46 -4.657411641e+00 2.48 -4.643231112e+00 2.50 -4.623846688e+00 2.52 -4.599700169e+00 2.54 -4.571181671e+00 2.56 -4.538667594e+00 2.58 -4.502567949e+00 2.60 -4.463667868e+00 2.62 -4.421525066e+00 2.64 -4.376302248e+00 2.66 -4.328656937e+00 2.68 -4.278848517e+00 2.70 -4.227120468e+00 2.72 -4.173701252e+00 2.74 -4.118805137e+00 2.76 -4.062632986e+00 2.78 -4.005372984e+00 2.80 -3.947201330e+00 2.82 -3.888282878e+00 2.84 -3.828771730e+00 2.86 -3.768811800e+00 2.88 -3.708537333e+00 2.90 -3.648073398e+00 2.92 -3.587536350e+00 2.94 -3.527034275e+00 2.96 -3.466667402e+00 2.98 -3.406528506e+00 3.00 -3.346703280e+00 3.02 -3.287270695e+00 3.04 -3.228303322e+00 3.06 -3.169867650e+00 3.08 -3.112024360e+00 3.10 -3.054828587e+00 3.12 -2.998330144e+00 3.14 -2.942573732e+00 3.16 -2.887599108e+00 3.18 -2.833441233e+00 3.20 -2.780130386e+00 3.22 -2.727692246e+00 3.24 -2.676147950e+00 3.26 -2.625514114e+00 3.28 -2.575802835e+00 3.30 -2.527021667e+00 3.32 -2.479173593e+00 3.34 -2.432256992e+00 3.36 -2.386265621e+00 3.38 -2.341188628e+00 3.40 -2.297010621e+00 3.42 -2.253711810e+00 3.44 -2.211268238e+00 3.46 -2.169652132e+00 3.48 -2.128832376e+00 3.50 -2.088775130e+00 3.52 -2.049444563e+00 3.54 -2.010803731e+00 3.56 -1.972815527e+00 3.58 -1.935443712e+00 3.60 -1.898653946e+00 3.62 -1.862414791e+00 3.64 -1.826698618e+00 3.66 -1.791482367e+00 3.68 -1.756748110e+00 3.70 -1.722483380e+00 3.72 -1.688681236e+00 3.74 -1.655340056e+00 3.76 -1.622463065e+00 3.78 -1.590057625e+00 3.80 -1.558134314e+00 3.82 -1.526705873e+00 3.84 -1.495786065e+00 3.86 -1.465388528e+00 3.88 -1.435525706e+00 3.90 -1.406207901e+00 3.92 -1.377442541e+00 3.94 -1.349233671e+00 3.96 -1.321581715e+00 3.98 -1.294483492e+00 4.00 -1.267932471e+00 4.02 -1.241919223e+00 4.04 -1.216432012e+00 4.06 -1.191457468e+00 4.08 -1.166981268e+00 4.10 -1.142988790e+00 4.12 -1.119465669e+00 4.14 -1.096398242e+00 4.16 -1.073773864e+00 4.18 -1.051581075e+00 4.20 -1.029809661e+00 4.22 -1.008450598e+00 4.24 -9.874959348e-01 4.26 -9.668183115e-01 4.28 -9.439782151e-01 4.30 -9.123135141e-01 4.32 -8.699122568e-01 4.34 -8.448233790e-01 4.36 -8.271994737e-01 4.38 -8.099287259e-01 4.40 -7.930052891e-01 4.42 -7.764233733e-01 4.44 -7.601772282e-01 4.46 -7.442611363e-01 4.48 -7.286694110e-01 4.50 -7.133963991e-01 4.52 -6.984364829e-01 4.54 -6.837840843e-01 4.56 -6.694336683e-01 4.58 -6.553797462e-01 4.60 -6.416168789e-01 4.62 -6.281396800e-01 4.64 -6.149428178e-01 4.66 -6.020210184e-01 4.68 -5.893690675e-01 4.70 -5.769818121e-01 4.72 -5.648541627e-01 4.74 -5.529810944e-01 4.76 -5.413576484e-01 4.78 -5.299789330e-01 4.80 -5.188401249e-01 4.82 -5.079364698e-01 4.84 -4.972632830e-01 4.86 -4.868159500e-01 4.88 -4.765899274e-01 4.90 -4.665807423e-01 4.92 -4.560237395e-01 4.94 -4.351434671e-01 4.96 -3.756982673e-01 4.98 -2.245030985e-01 5.00 -1.799572128e-22 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