# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Hf # implementation = 2022--Fereidonnejad-R--Al-Hf--LAMMPS--ipr1 # composition = AlHf2 # 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 2022-10-04 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 1.040850516e+02 0.92 1.004037306e+02 0.94 9.679297080e+01 0.96 9.325449307e+01 0.98 8.978973293e+01 1.00 8.639986142e+01 1.02 8.308580459e+01 1.04 7.984826186e+01 1.06 7.668772332e+01 1.08 7.360448600e+01 1.10 7.059866917e+01 1.12 6.767022868e+01 1.14 6.481897053e+01 1.16 6.204456344e+01 1.18 5.934655083e+01 1.20 5.672436197e+01 1.22 5.417732237e+01 1.24 5.170466361e+01 1.26 4.930553255e+01 1.28 4.697899982e+01 1.30 4.472406791e+01 1.32 4.253967861e+01 1.34 4.042472004e+01 1.36 3.837803314e+01 1.38 3.639841776e+01 1.40 3.448463829e+01 1.42 3.263542897e+01 1.44 3.084949874e+01 1.46 2.912553576e+01 1.48 2.746221169e+01 1.50 2.585818550e+01 1.52 2.431210712e+01 1.54 2.282262076e+01 1.56 2.138836793e+01 1.58 2.000799032e+01 1.60 1.868013233e+01 1.62 1.740344345e+01 1.64 1.617658041e+01 1.66 1.499820925e+01 1.68 1.386700705e+01 1.70 1.278166366e+01 1.72 1.174088306e+01 1.74 1.074338480e+01 1.76 9.787905107e+00 1.78 8.873198010e+00 1.80 7.998036263e+00 1.82 7.161212178e+00 1.84 6.361538358e+00 1.86 5.597848340e+00 1.88 4.868997122e+00 1.90 4.173861637e+00 1.92 3.511341128e+00 1.94 2.880357457e+00 1.96 2.279855401e+00 1.98 1.708803010e+00 2.00 1.166191516e+00 2.02 6.510353293e-01 2.04 1.623720607e-01 2.06 -3.007374938e-01 2.08 -7.392094108e-01 2.10 -1.153936743e+00 2.12 -1.545789650e+00 2.14 -1.915615561e+00 2.16 -2.264239376e+00 2.18 -2.592463682e+00 2.20 -2.901068998e+00 2.22 -3.190814042e+00 2.24 -3.462436018e+00 2.26 -3.716650915e+00 2.28 -3.954153829e+00 2.30 -4.175619291e+00 2.32 -4.381701613e+00 2.34 -4.573035238e+00 2.36 -4.750235102e+00 2.38 -4.913897010e+00 2.40 -5.064598000e+00 2.42 -5.202896732e+00 2.44 -5.329333870e+00 2.46 -5.444434384e+00 2.48 -5.548840942e+00 2.50 -5.643197298e+00 2.52 -5.727237065e+00 2.54 -5.801862376e+00 2.56 -5.867514064e+00 2.58 -5.924617683e+00 2.60 -5.973583897e+00 2.62 -6.014808857e+00 2.64 -6.048674578e+00 2.66 -6.075549319e+00 2.68 -6.095787945e+00 2.70 -6.109732299e+00 2.72 -6.117711559e+00 2.74 -6.120042594e+00 2.76 -6.117031251e+00 2.78 -6.108979931e+00 2.80 -6.096182904e+00 2.82 -6.078921922e+00 2.84 -6.057466631e+00 2.86 -6.032075015e+00 2.88 -6.002993825e+00 2.90 -5.970458994e+00 2.92 -5.934696037e+00 2.94 -5.895919328e+00 2.96 -5.854326901e+00 2.98 -5.810105851e+00 3.00 -5.763435460e+00 3.02 -5.714487462e+00 3.04 -5.663426294e+00 3.06 -5.610409345e+00 3.08 -5.555587189e+00 3.10 -5.499103823e+00 3.12 -5.441096889e+00 3.14 -5.381697899e+00 3.16 -5.321032443e+00 3.18 -5.259220403e+00 3.20 -5.196376149e+00 3.22 -5.132608743e+00 3.24 -5.068022123e+00 3.26 -5.002715291e+00 3.28 -4.936782494e+00 3.30 -4.870313397e+00 3.32 -4.803393253e+00 3.34 -4.736103067e+00 3.36 -4.668519755e+00 3.38 -4.600716299e+00 3.40 -4.532761897e+00 3.42 -4.464722106e+00 3.44 -4.396658986e+00 3.46 -4.328631232e+00 3.48 -4.260694308e+00 3.50 -4.192900576e+00 3.52 -4.125299414e+00 3.54 -4.057937343e+00 3.56 -3.990858134e+00 3.58 -3.924102928e+00 3.60 -3.857710337e+00 3.62 -3.791716553e+00 3.64 -3.726155446e+00 3.66 -3.661058661e+00 3.68 -3.596455718e+00 3.70 -3.532374094e+00 3.72 -3.468839318e+00 3.74 -3.405875051e+00 3.76 -3.343503169e+00 3.78 -3.281743845e+00 3.80 -3.220615620e+00 3.82 -3.160135480e+00 3.84 -3.100318924e+00 3.86 -3.041180034e+00 3.88 -2.982731541e+00 3.90 -2.924984887e+00 3.92 -2.867950286e+00 3.94 -2.811636782e+00 3.96 -2.756052308e+00 3.98 -2.701203739e+00 4.00 -2.647096943e+00 4.02 -2.593736832e+00 4.04 -2.541127412e+00 4.06 -2.489271829e+00 4.08 -2.438172411e+00 4.10 -2.387830713e+00 4.12 -2.338247562e+00 4.14 -2.289423088e+00 4.16 -2.241356771e+00 4.18 -2.194047471e+00 4.20 -2.147493467e+00 4.22 -2.101692489e+00 4.24 -2.056641750e+00 4.26 -2.011244645e+00 4.28 -1.942419060e+00 4.30 -1.758031119e+00 4.32 -1.196382724e+00 4.34 -9.327001447e-01 4.36 -9.082379228e-01 4.38 -8.842729324e-01 4.40 -8.607995815e-01 4.42 -8.378121520e-01 4.44 -8.153048111e-01 4.46 -7.932716216e-01 4.48 -7.717065526e-01 4.50 -7.506034887e-01 4.52 -7.299562397e-01 4.54 -7.097585497e-01 4.56 -6.900041054e-01 4.58 -6.706865443e-01 4.60 -6.517994627e-01 4.62 -6.333364230e-01 4.64 -6.152909610e-01 4.66 -5.976565925e-01 4.68 -5.804268198e-01 4.70 -5.635951381e-01 4.72 -5.471550410e-01 4.74 -5.311000262e-01 4.76 -5.154236011e-01 4.78 -5.001192872e-01 4.80 -4.851806254e-01 4.82 -4.706011803e-01 4.84 -4.563745444e-01 4.86 -4.424943422e-01 4.88 -4.289542341e-01 4.90 -4.157479198e-01 4.92 -4.024151868e-01 4.94 -3.832566456e-01 4.96 -3.397276670e-01 4.98 -2.193262975e-01 5.00 -3.937826754e-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