# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti # implementation = 2024--Huang-S--Ni-Al-Co-Ti--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 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 4.183900930e+02 0.92 3.870593121e+02 0.94 3.582469771e+02 0.96 3.313869601e+02 0.98 3.057921352e+02 1.00 2.816426761e+02 1.02 2.590386490e+02 1.04 2.380066866e+02 1.06 2.185234866e+02 1.08 2.005330658e+02 1.10 1.839593047e+02 1.12 1.687149284e+02 1.14 1.547078255e+02 1.16 1.418453884e+02 1.18 1.300373924e+02 1.20 1.191978136e+02 1.22 1.092458812e+02 1.24 1.001065917e+02 1.26 9.171085071e+01 1.28 8.399536650e+01 1.30 7.690238657e+01 1.32 7.037934131e+01 1.34 6.437844133e+01 1.36 5.885626099e+01 1.38 5.377332768e+01 1.40 4.909373203e+01 1.42 4.478476637e+01 1.44 4.081659466e+01 1.46 3.716195632e+01 1.48 3.379590241e+01 1.50 3.069556238e+01 1.52 2.783993952e+01 1.54 2.520973140e+01 1.56 2.278717297e+01 1.58 2.055589939e+01 1.60 1.850082554e+01 1.62 1.660804016e+01 1.64 1.486471238e+01 1.66 1.325900841e+01 1.68 1.178001712e+01 1.70 1.041768303e+01 1.72 9.162745223e+00 1.74 8.006681782e+00 1.76 6.941658401e+00 1.78 5.960480850e+00 1.80 5.056550766e+00 1.82 4.223824173e+00 1.84 3.456772614e+00 1.86 2.750346552e+00 1.88 2.099940782e+00 1.90 1.501361823e+00 1.92 9.507970659e-01 1.94 4.447855702e-01 1.96 -1.980960104e-02 1.98 -4.458328502e-01 2.00 -8.358796703e-01 2.02 -1.192360043e+00 2.04 -1.517535638e+00 2.06 -1.813529550e+00 2.08 -2.082334304e+00 2.10 -2.325819447e+00 2.12 -2.545738687e+00 2.14 -2.743736654e+00 2.16 -2.921355284e+00 2.18 -3.080039833e+00 2.20 -3.221144570e+00 2.22 -3.345938147e+00 2.24 -3.455608651e+00 2.26 -3.551268398e+00 2.28 -3.633958438e+00 2.30 -3.704652802e+00 2.32 -3.764262528e+00 2.34 -3.813639435e+00 2.36 -3.853579694e+00 2.38 -3.884827197e+00 2.40 -3.908076721e+00 2.42 -3.923976921e+00 2.44 -3.933133149e+00 2.46 -3.936110211e+00 2.48 -3.933442639e+00 2.50 -3.925631178e+00 2.52 -3.913088935e+00 2.54 -3.896267555e+00 2.56 -3.875563186e+00 2.58 -3.851344303e+00 2.60 -3.823953447e+00 2.62 -3.793708858e+00 2.64 -3.760906022e+00 2.66 -3.725819117e+00 2.68 -3.688702377e+00 2.70 -3.649791372e+00 2.72 -3.609304212e+00 2.74 -3.567442679e+00 2.76 -3.524393290e+00 2.78 -3.480328297e+00 2.80 -3.435406623e+00 2.82 -3.389774741e+00 2.84 -3.343567505e+00 2.86 -3.296908922e+00 2.88 -3.249912882e+00 2.90 -3.202683838e+00 2.92 -3.155317450e+00 2.94 -3.107901179e+00 2.96 -3.060514858e+00 2.98 -3.013231210e+00 3.00 -2.966116349e+00 3.02 -2.919230415e+00 3.04 -2.872629831e+00 3.06 -2.826364284e+00 3.08 -2.780468953e+00 3.10 -2.734988872e+00 3.12 -2.689959329e+00 3.14 -2.645411566e+00 3.16 -2.601373175e+00 3.18 -2.557868370e+00 3.20 -2.514918243e+00 3.22 -2.472540994e+00 3.24 -2.430752158e+00 3.26 -2.389564803e+00 3.28 -2.348989725e+00 3.30 -2.309035626e+00 3.32 -2.269709281e+00 3.34 -2.231015690e+00 3.36 -2.192958223e+00 3.38 -2.155538756e+00 3.40 -2.118757792e+00 3.42 -2.082614582e+00 3.44 -2.047107227e+00 3.46 -2.012232783e+00 3.48 -1.977987351e+00 3.50 -1.944366165e+00 3.52 -1.911363671e+00 3.54 -1.878973604e+00 3.56 -1.847189054e+00 3.58 -1.816002533e+00 3.60 -1.785406033e+00 3.62 -1.755391082e+00 3.64 -1.725948797e+00 3.66 -1.697069926e+00 3.68 -1.668744902e+00 3.70 -1.640963874e+00 3.72 -1.613716756e+00 3.74 -1.586993251e+00 3.76 -1.560782897e+00 3.78 -1.535075088e+00 3.80 -1.509859109e+00 3.82 -1.485124162e+00 3.84 -1.460859390e+00 3.86 -1.437053905e+00 3.88 -1.413696808e+00 3.90 -1.390777211e+00 3.92 -1.368284258e+00 3.94 -1.346207143e+00 3.96 -1.324535133e+00 3.98 -1.303257578e+00 4.00 -1.282363937e+00 4.02 -1.261843785e+00 4.04 -1.241686837e+00 4.06 -1.221882954e+00 4.08 -1.202422167e+00 4.10 -1.183294682e+00 4.12 -1.164490898e+00 4.14 -1.146001417e+00 4.16 -1.127817058e+00 4.18 -1.109928865e+00 4.20 -1.092328122e+00 4.22 -1.075006360e+00 4.24 -1.057955365e+00 4.26 -1.041077554e+00 4.28 -1.022220223e+00 4.30 -9.885727704e-01 4.32 -8.969772493e-01 4.34 -8.475681685e-01 4.36 -8.319791899e-01 4.38 -8.166567392e-01 4.40 -8.015968753e-01 4.42 -7.867956911e-01 4.44 -7.722493144e-01 4.46 -7.579539094e-01 4.48 -7.439056769e-01 4.50 -7.301008560e-01 4.52 -7.165357244e-01 4.54 -7.032065991e-01 4.56 -6.901098374e-01 4.58 -6.772418369e-01 4.60 -6.645990364e-01 4.62 -6.521779164e-01 4.64 -6.399749988e-01 4.66 -6.279868480e-01 4.68 -6.162100702e-01 4.70 -6.046413144e-01 4.72 -5.932772718e-01 4.74 -5.821146763e-01 4.76 -5.711503041e-01 4.78 -5.603809738e-01 4.80 -5.498035462e-01 4.82 -5.394149244e-01 4.84 -5.292120531e-01 4.86 -5.191919189e-01 4.88 -5.093515494e-01 4.90 -4.996880137e-01 4.92 -4.893802662e-01 4.94 -4.678883224e-01 4.96 -4.046835170e-01 4.98 -2.421869952e-01 5.00 -2.554946730e-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