# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = Hf2Nb # 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 2026-06-16 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 4.899693791e+02 1.12 4.548467090e+02 1.14 4.224059884e+02 1.16 3.924008005e+02 1.18 3.646220131e+02 1.20 3.388921924e+02 1.22 3.150588577e+02 1.24 2.929713229e+02 1.26 2.724850848e+02 1.28 2.534763709e+02 1.30 2.358292229e+02 1.32 2.194300267e+02 1.34 2.041771314e+02 1.36 1.899823445e+02 1.38 1.767632995e+02 1.40 1.644417025e+02 1.42 1.529486377e+02 1.44 1.422253146e+02 1.46 1.322203487e+02 1.48 1.228860924e+02 1.50 1.141765082e+02 1.52 1.060444033e+02 1.54 9.844833278e+01 1.56 9.135799369e+01 1.58 8.473743644e+01 1.60 7.855112493e+01 1.62 7.276576356e+01 1.64 6.735263710e+01 1.66 6.228865130e+01 1.68 5.755541998e+01 1.70 5.313844079e+01 1.72 4.902330814e+01 1.74 4.519217385e+01 1.76 4.162463188e+01 1.78 3.830031956e+01 1.80 3.520053802e+01 1.82 3.230812321e+01 1.84 2.960843974e+01 1.86 2.708896604e+01 1.88 2.473866729e+01 1.90 2.254753268e+01 1.92 2.050564748e+01 1.94 1.860319110e+01 1.96 1.683061807e+01 1.98 1.517889190e+01 2.00 1.363923634e+01 2.02 1.220309740e+01 2.04 1.086208001e+01 2.06 9.608674241e+00 2.08 8.436262129e+00 2.10 7.339210012e+00 2.12 6.312840159e+00 2.14 5.353103804e+00 2.16 4.456906289e+00 2.18 3.621682264e+00 2.20 2.845148768e+00 2.22 2.124874127e+00 2.24 1.458110429e+00 2.26 8.415729127e-01 2.28 2.718811209e-01 2.30 -2.544804046e-01 2.32 -7.412013321e-01 2.34 -1.191947419e+00 2.36 -1.610069873e+00 2.38 -1.998515462e+00 2.40 -2.359508198e+00 2.42 -2.694795058e+00 2.44 -3.005754145e+00 2.46 -3.293568215e+00 2.48 -3.559387293e+00 2.50 -3.804472163e+00 2.52 -4.030297802e+00 2.54 -4.238579134e+00 2.56 -4.431194227e+00 2.58 -4.610046269e+00 2.60 -4.776226973e+00 2.62 -4.928304071e+00 2.64 -5.067365864e+00 2.66 -5.194202689e+00 2.68 -5.309082313e+00 2.70 -5.411988895e+00 2.72 -5.502838382e+00 2.74 -5.581769714e+00 2.76 -5.649477039e+00 2.78 -5.706618851e+00 2.80 -5.754294456e+00 2.82 -5.793947066e+00 2.84 -5.826141908e+00 2.86 -5.851397739e+00 2.88 -5.870206662e+00 2.90 -5.883007003e+00 2.92 -5.890167511e+00 2.94 -5.891986741e+00 2.96 -5.888703893e+00 2.98 -5.880520441e+00 3.00 -5.867501707e+00 3.02 -5.849989979e+00 3.04 -5.827999132e+00 3.06 -5.801579742e+00 3.08 -5.770955346e+00 3.10 -5.736119829e+00 3.12 -5.697125583e+00 3.14 -5.654008157e+00 3.16 -5.606793262e+00 3.18 -5.555508476e+00 3.20 -5.500199214e+00 3.22 -5.440947040e+00 3.24 -5.377885866e+00 3.26 -5.311210674e+00 3.28 -5.241174225e+00 3.30 -5.168072130e+00 3.32 -5.092222644e+00 3.34 -5.013916701e+00 3.36 -4.933562362e+00 3.38 -4.851461792e+00 3.40 -4.767992493e+00 3.42 -4.683566955e+00 3.44 -4.598617841e+00 3.46 -4.513563816e+00 3.48 -4.428766614e+00 3.50 -4.344494544e+00 3.52 -4.260904333e+00 3.54 -4.178044514e+00 3.56 -4.095875926e+00 3.58 -4.014300224e+00 3.60 -3.933188415e+00 3.62 -3.852403677e+00 3.64 -3.771816221e+00 3.66 -3.691310194e+00 3.68 -3.610783485e+00 3.70 -3.530143592e+00 3.72 -3.449301934e+00 3.74 -3.368171501e+00 3.76 -3.286670659e+00 3.78 -3.204735828e+00 3.80 -3.122340012e+00 3.82 -3.039510983e+00 3.84 -2.956343465e+00 3.86 -2.872936621e+00 3.88 -2.789653116e+00 3.90 -2.706685575e+00 3.92 -2.624343965e+00 3.94 -2.542968977e+00 3.96 -2.462927563e+00 3.98 -2.384607338e+00 4.00 -2.308405719e+00 4.02 -2.234721180e+00 4.04 -2.163789004e+00 4.06 -2.096133051e+00 4.08 -2.031838058e+00 4.10 -1.971012409e+00 4.12 -1.913661367e+00 4.14 -1.859696653e+00 4.16 -1.808954696e+00 4.18 -1.761219053e+00 4.20 -1.716242775e+00 4.22 -1.673767767e+00 4.24 -1.633539727e+00 4.26 -1.595318454e+00 4.28 -1.558883951e+00 4.30 -1.524039336e+00 4.32 -1.490611522e+00 4.34 -1.458450317e+00 4.36 -1.427426650e+00 4.38 -1.397430386e+00 4.40 -1.368367962e+00 4.42 -1.340160006e+00 4.44 -1.312739145e+00 4.46 -1.286048063e+00 4.48 -1.260037776e+00 4.50 -1.234666200e+00 4.52 -1.209896995e+00 4.54 -1.185698590e+00 4.56 -1.162043390e+00 4.58 -1.138907141e+00 4.60 -1.116268395e+00 4.62 -1.094108063e+00 4.64 -1.072409048e+00 4.66 -1.051155933e+00 4.68 -1.030334719e+00 4.70 -1.009932658e+00 4.72 -9.898159698e-01 4.74 -9.702391686e-01 4.76 -9.510445685e-01 4.78 -9.322232875e-01 4.80 -9.137668078e-01 4.82 -8.956669153e-01 4.84 -8.779156465e-01 4.86 -8.605052402e-01 4.88 -8.434280892e-01 4.90 -8.266766948e-01 4.92 -8.102436227e-01 4.94 -7.941214584e-01 4.96 -7.783027596e-01 4.98 -7.627800100e-01 5.00 -7.475455670e-01 5.02 -7.325916088e-01 5.04 -7.179100733e-01 5.06 -7.034925978e-01 5.08 -6.893304462e-01 5.10 -6.754144376e-01 5.12 -6.617348612e-01 5.14 -6.482813947e-01 5.16 -6.350430060e-01 5.18 -6.220078645e-01 5.20 -6.091632372e-01 5.22 -5.964954006e-01 5.24 -5.839895447e-01 5.26 -5.716297079e-01 5.28 -5.593987175e-01 5.30 -5.472781834e-01 5.32 -5.352485271e-01 5.34 -5.232890962e-01 5.36 -5.113783601e-01 5.38 -4.994942327e-01 5.40 -4.876145409e-01 5.42 -4.757176624e-01 5.44 -4.637833570e-01 5.46 -4.517937798e-01 5.48 -4.397347369e-01 5.50 -4.275970225e-01 5.52 -4.153779261e-01 5.54 -4.030826008e-01 5.56 -3.907253709e-01 5.58 -3.783305386e-01 5.60 -3.659327677e-01 5.62 -3.535766114e-01 5.64 -3.413153121e-01 5.66 -3.292079019e-01 5.68 -3.173140784e-01 5.70 -3.056988824e-01 5.72 -2.944249302e-01 5.74 -2.835482123e-01 5.76 -2.731151708e-01 5.78 -2.631607869e-01 5.80 -2.537074935e-01 5.82 -2.447652269e-01 5.84 -2.363321811e-01 5.86 -2.283963087e-01 5.88 -2.209371124e-01 5.90 -2.139276452e-01 5.92 -2.073364204e-01 5.94 -2.011291486e-01 5.96 -1.952702067e-01 5.98 -1.897237864e-01 6.00 -1.844547648e-01