# 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 = HfTa2 # 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 5.367665493e+02 1.12 4.970876376e+02 1.14 4.605346837e+02 1.16 4.268148413e+02 1.18 3.956747546e+02 1.20 3.669005771e+02 1.22 3.403076220e+02 1.24 3.157239366e+02 1.26 2.929862038e+02 1.28 2.719408221e+02 1.30 2.524440785e+02 1.32 2.343646052e+02 1.34 2.175850114e+02 1.36 2.020009759e+02 1.38 1.875183466e+02 1.40 1.740522830e+02 1.42 1.615265478e+02 1.44 1.498716328e+02 1.46 1.390234884e+02 1.48 1.289226904e+02 1.50 1.195130101e+02 1.52 1.107405382e+02 1.54 1.025553118e+02 1.56 9.491586433e+01 1.58 8.779507922e+01 1.60 8.115699064e+01 1.62 7.496743352e+01 1.64 6.919523354e+01 1.66 6.381236102e+01 1.68 5.879353784e+01 1.70 5.411549107e+01 1.72 4.975655115e+01 1.74 4.569619264e+01 1.76 4.191469643e+01 1.78 3.839305530e+01 1.80 3.511308018e+01 1.82 3.205755256e+01 1.84 2.921109038e+01 1.86 2.656018934e+01 1.88 2.409314899e+01 1.90 2.179943729e+01 1.92 1.966897254e+01 1.94 1.769149228e+01 1.96 1.585646210e+01 1.98 1.415339640e+01 2.00 1.257207330e+01 2.02 1.110273711e+01 2.04 9.736329385e+00 2.06 8.464680264e+00 2.08 7.280732778e+00 2.10 6.178460869e+00 2.12 5.152753403e+00 2.14 4.199070839e+00 2.16 3.313408176e+00 2.18 2.491967051e+00 2.20 1.731106911e+00 2.22 1.027352302e+00 2.24 3.774315068e-01 2.26 -2.217138531e-01 2.28 -7.732271331e-01 2.30 -1.280233461e+00 2.32 -1.746136191e+00 2.34 -2.174515755e+00 2.36 -2.568945043e+00 2.38 -2.932859177e+00 2.40 -3.269286852e+00 2.42 -3.580862789e+00 2.44 -3.869789892e+00 2.46 -4.137864349e+00 2.48 -4.386526449e+00 2.50 -4.616932765e+00 2.52 -4.828612413e+00 2.54 -5.020687145e+00 2.56 -5.195127469e+00 2.58 -5.353696574e+00 2.60 -5.498128677e+00 2.62 -5.629008225e+00 2.64 -5.746398518e+00 2.66 -5.851281064e+00 2.68 -5.944344385e+00 2.70 -6.026187949e+00 2.72 -6.097207690e+00 2.74 -6.157381449e+00 2.76 -6.206973928e+00 2.78 -6.246273122e+00 2.80 -6.275699642e+00 2.82 -6.296025596e+00 2.84 -6.307908571e+00 2.86 -6.311695178e+00 2.88 -6.307743681e+00 2.90 -6.296403017e+00 2.92 -6.277997918e+00 2.94 -6.252821066e+00 2.96 -6.221131087e+00 2.98 -6.183153327e+00 3.00 -6.139080889e+00 3.02 -6.089074997e+00 3.04 -6.033264576e+00 3.06 -5.971672384e+00 3.08 -5.904530600e+00 3.10 -5.831782600e+00 3.12 -5.753449954e+00 3.14 -5.669545136e+00 3.16 -5.580086040e+00 3.18 -5.485112899e+00 3.20 -5.384708383e+00 3.22 -5.279017513e+00 3.24 -5.168268089e+00 3.26 -5.052787251e+00 3.28 -4.933015444e+00 3.30 -4.809514612e+00 3.32 -4.682972512e+00 3.34 -4.554184586e+00 3.36 -4.424120554e+00 3.38 -4.293791085e+00 3.40 -4.164297755e+00 3.42 -4.036757013e+00 3.44 -3.912223023e+00 3.46 -3.791601705e+00 3.48 -3.675570483e+00 3.50 -3.564528161e+00 3.52 -3.458583877e+00 3.54 -3.357586450e+00 3.56 -3.261180801e+00 3.58 -3.168875712e+00 3.60 -3.080109225e+00 3.62 -2.994302718e+00 3.64 -2.910901808e+00 3.66 -2.829403877e+00 3.68 -2.749375718e+00 3.70 -2.670463240e+00 3.72 -2.592396530e+00 3.74 -2.514990410e+00 3.76 -2.438142414e+00 3.78 -2.361827870e+00 3.80 -2.286092612e+00 3.82 -2.211042963e+00 3.84 -2.136834287e+00 3.86 -2.063658490e+00 3.88 -1.991732007e+00 3.90 -1.921285188e+00 3.92 -1.852553970e+00 3.94 -1.785774195e+00 3.96 -1.721177445e+00 3.98 -1.658986322e+00 4.00 -1.599407937e+00 4.02 -1.542636532e+00 4.04 -1.488664663e+00 4.06 -1.437880300e+00 4.08 -1.390162173e+00 4.10 -1.345483025e+00 4.12 -1.303753644e+00 4.14 -1.264831520e+00 4.16 -1.228533807e+00 4.18 -1.194651984e+00 4.20 -1.162965791e+00 4.22 -1.133254908e+00 4.24 -1.105307892e+00 4.26 -1.078926429e+00 4.28 -1.053927571e+00 4.30 -1.030156691e+00 4.32 -1.007476338e+00 4.34 -9.857655552e-01 4.36 -9.649193469e-01 4.38 -9.448474630e-01 4.40 -9.254728205e-01 4.42 -9.067297560e-01 4.44 -8.885623641e-01 4.46 -8.709229863e-01 4.48 -8.537708440e-01 4.50 -8.370708981e-01 4.52 -8.207929215e-01 4.54 -8.049107207e-01 4.56 -7.894014934e-01 4.58 -7.742453114e-01 4.60 -7.594246890e-01 4.62 -7.449242085e-01 4.64 -7.307302131e-01 4.66 -7.168305507e-01 4.68 -7.032143468e-01 4.70 -6.898718436e-01 4.72 -6.767304987e-01 4.74 -6.639209010e-01 4.76 -6.513585998e-01 4.78 -6.390371891e-01 4.80 -6.269506902e-01 4.82 -6.150934946e-01 4.84 -6.034603175e-01 4.86 -5.920461599e-01 4.88 -5.808462725e-01 4.90 -5.698561261e-01 4.92 -5.590713877e-01 4.94 -5.484878984e-01 4.96 -5.381016545e-01 4.98 -5.279087923e-01 5.00 -5.179055745e-01 5.02 -5.080883780e-01 5.04 -4.984536840e-01 5.06 -4.889980698e-01 5.08 -4.797182008e-01 5.10 -4.706108241e-01 5.12 -4.616727626e-01 5.14 -4.529009107e-01 5.16 -4.442922291e-01 5.18 -4.358437412e-01 5.20 -4.275525300e-01 5.22 -4.194157345e-01 5.24 -4.114305470e-01 5.26 -4.035942106e-01 5.28 -3.959040164e-01 5.30 -3.883573016e-01 5.32 -3.809514467e-01 5.34 -3.736838737e-01 5.36 -3.665520434e-01 5.38 -3.595534535e-01 5.40 -3.526856358e-01 5.42 -3.459461537e-01 5.44 -3.393325999e-01 5.46 -3.328425926e-01 5.48 -3.264737731e-01 5.50 -3.202238014e-01 5.52 -3.140903530e-01 5.54 -3.080711138e-01 5.56 -3.021637756e-01 5.58 -2.963660302e-01 5.60 -2.906755635e-01 5.62 -2.850900479e-01 5.64 -2.796071351e-01 5.66 -2.742244467e-01 5.68 -2.689395644e-01 5.70 -2.637500187e-01 5.72 -2.586532763e-01 5.74 -2.536467261e-01 5.76 -2.487276634e-01 5.78 -2.438932725e-01 5.80 -2.391406066e-01 5.82 -2.344665667e-01 5.84 -2.298678783e-01 5.86 -2.253410640e-01 5.88 -2.208824153e-01 5.90 -2.164879666e-01 5.92 -2.121534546e-01 5.94 -2.078742827e-01 5.96 -2.036454875e-01 5.98 -1.994617001e-01 6.00 -1.953171055e-01