# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Tirumala-A-S-Shattock-O-Mason-D-R-et-al--W-H-He # implementation = 2026--Tirumala-A-S--W-H-He--LAMMPS--ipr1 # composition = HHe2 # 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 1.103925846e+02 0.82 8.888865180e+01 0.84 7.123219658e+01 0.86 5.684843464e+01 0.88 4.526616620e+01 0.90 3.604207942e+01 0.92 2.876703074e+01 0.94 2.307878970e+01 0.96 1.866511172e+01 0.98 1.526756741e+01 1.00 1.266201681e+01 1.02 1.065931446e+01 1.04 9.109229364e+00 1.06 7.896312870e+00 1.08 6.937003603e+00 1.10 6.179308293e+00 1.12 5.583734995e+00 1.14 5.098255260e+00 1.16 4.683210073e+00 1.18 4.313447982e+00 1.20 3.972718460e+00 1.22 3.651826437e+00 1.24 3.346373924e+00 1.26 3.054801263e+00 1.28 2.777046124e+00 1.30 2.513650947e+00 1.32 2.265085420e+00 1.34 2.031743652e+00 1.36 1.814029691e+00 1.38 1.612303913e+00 1.40 1.426844052e+00 1.42 1.257857561e+00 1.44 1.105524099e+00 1.46 9.697801226e-01 1.48 8.504728292e-01 1.50 7.474380066e-01 1.52 6.604562261e-01 1.54 5.885554231e-01 1.56 5.298702642e-01 1.58 4.826473324e-01 1.60 4.453336567e-01 1.62 4.165939280e-01 1.64 3.952629675e-01 1.66 3.802971300e-01 1.68 3.709746444e-01 1.70 3.671601038e-01 1.72 3.705053163e-01 1.74 4.092981451e-01 1.76 4.261065320e-01 1.78 4.210686513e-01 1.80 4.120626452e-01 1.82 4.014272546e-01 1.84 3.901626331e-01 1.86 3.789720694e-01 1.88 3.685653812e-01 1.90 3.593866638e-01 1.92 3.513481085e-01 1.94 3.443347862e-01 1.96 3.382045075e-01 1.98 3.328114039e-01 2.00 3.280081452e-01 2.02 3.236264100e-01 2.04 3.195048240e-01 2.06 3.155028190e-01 2.08 3.114939091e-01 2.10 3.073331859e-01 2.12 3.029328106e-01 2.14 2.982379364e-01 2.16 2.932001704e-01 2.18 2.877794207e-01 2.20 2.819384749e-01 2.22 2.756550284e-01 2.24 2.689309315e-01 2.26 2.617179598e-01 2.28 2.539862855e-01 2.30 2.457329239e-01 2.32 2.369770689e-01 2.34 2.277513048e-01 2.36 2.180988880e-01 2.38 2.080689778e-01 2.40 1.977113414e-01 2.42 1.870828101e-01 2.44 1.762369938e-01 2.46 1.652281360e-01 2.48 1.541140359e-01 2.50 1.429504654e-01 2.52 1.318004111e-01 2.54 1.207239542e-01 2.56 1.097784320e-01 2.58 9.900297331e-02 2.60 8.843757336e-02 2.62 7.812382488e-02 2.64 6.810399204e-02 2.66 5.841974950e-02 2.68 4.911284442e-02 2.70 4.022290564e-02 2.72 3.178722297e-02 2.74 2.384054430e-02 2.76 1.641252928e-02 2.78 9.529500456e-03 2.80 3.210102851e-03 2.82 -2.532413292e-03 2.84 -7.689934197e-03 2.86 -1.226317683e-02 2.88 -1.625802159e-02 2.90 -1.968976924e-02 2.92 -2.258615033e-02 2.94 -2.499618492e-02 2.96 -2.696712118e-02 2.98 -2.854307874e-02 3.00 -2.976489477e-02 3.02 -3.067077430e-02 3.04 -3.129596143e-02 3.06 -3.167240713e-02 3.08 -3.182900361e-02 3.10 -3.179215855e-02 3.12 -3.158580404e-02 3.14 -3.123121791e-02 3.16 -3.074722377e-02 3.18 -3.015116114e-02 3.20 -2.945818676e-02 3.22 -2.868222693e-02 3.24 -2.783542653e-02 3.26 -2.692862702e-02 3.28 -2.597185452e-02 3.30 -2.497405161e-02 3.32 -2.394272604e-02 3.34 -2.288530953e-02 3.36 -2.180831309e-02 3.38 -2.071735345e-02 3.40 -1.961790439e-02 3.42 -1.851549092e-02 3.44 -1.741404293e-02 3.46 -1.631802860e-02 3.48 -1.523223454e-02 3.50 -1.416011154e-02 3.52 -1.310493344e-02 3.54 -1.207082295e-02 3.56 -1.106131557e-02 3.58 -1.007958408e-02 3.60 -9.128301075e-03 3.62 -8.211459997e-03 3.64 -7.330472485e-03 3.66 -6.490107422e-03 3.68 -5.692259457e-03 3.70 -4.938776061e-03 3.72 -4.232469552e-03 3.74 -3.575707115e-03 3.76 -2.969565979e-03 3.78 -2.411314313e-03 3.80 -1.899845622e-03 3.82 -1.435241327e-03 3.84 -1.013837390e-03 3.86 -6.362999305e-04 3.88 -2.983312414e-04 3.90 -8.467582203e-08 3.92 2.617171159e-04 3.94 4.884275808e-04 3.96 6.826245119e-04 3.98 8.459783996e-04 4.00 9.806650049e-04 4.02 1.089086693e-03 4.04 1.172786710e-03 4.06 1.235232086e-03 4.08 1.276824662e-03 4.10 1.301345620e-03 4.12 1.309610485e-03 4.14 1.303947670e-03 4.16 1.284931144e-03 4.18 1.256460120e-03 4.20 1.218334247e-03 4.22 1.174222485e-03 4.24 1.123225845e-03 4.26 1.068243497e-03 4.28 1.009693865e-03 4.30 9.491286810e-04 4.32 8.856389888e-04 4.34 8.229609442e-04 4.36 7.585087991e-04 4.38 6.954575797e-04 4.40 6.323014382e-04 4.42 5.725060494e-04 4.44 5.133494877e-04 4.46 4.564750985e-04 4.48 4.028925490e-04 4.50 3.529359223e-04 4.52 3.050368265e-04 4.54 2.610655738e-04 4.56 2.202483947e-04 4.58 1.835054618e-04 4.60 1.504983224e-04 4.62 1.205461117e-04 4.64 9.425157629e-05 4.66 7.202634054e-05 4.68 5.334374962e-05 4.70 3.699448354e-05 4.72 2.513096467e-05 4.74 1.510861675e-05 4.76 9.377077475e-06 4.78 3.959472172e-06 4.80 2.047441079e-06 4.82 1.135832123e-08 4.84 -5.613374196e-08 4.86 1.565875251e-14 4.88 1.565875251e-14 4.90 1.565875251e-14 4.92 1.565875251e-14 4.94 1.565875251e-14 4.96 1.565875251e-14 4.98 1.565875251e-14 5.00 1.565875251e-14 5.02 1.565875251e-14 5.04 1.565875251e-14 5.06 1.565875251e-14 5.08 1.565875251e-14 5.10 1.565875251e-14 5.12 1.565875251e-14 5.14 1.565875251e-14 5.16 1.565875251e-14 5.18 1.565875251e-14 5.20 1.565875251e-14 5.22 1.565875251e-14 5.24 1.565875251e-14 5.26 1.565875251e-14 5.28 1.565875251e-14 5.30 1.565875251e-14 5.32 1.565875251e-14 5.34 1.565875251e-14 5.36 1.565875251e-14 5.38 1.565875251e-14 5.40 1.565875251e-14 5.42 1.565875251e-14 5.44 1.565875251e-14 5.46 1.565875251e-14 5.48 1.565875251e-14 5.50 1.565875251e-14 5.52 1.565875251e-14 5.54 1.565875251e-14 5.56 1.565875251e-14 5.58 1.565875251e-14 5.60 1.565875251e-14 5.62 1.565875251e-14 5.64 1.565875251e-14 5.66 1.565875251e-14 5.68 1.565875251e-14 5.70 1.565875251e-14 5.72 1.565875251e-14 5.74 1.565875251e-14 5.76 1.565875251e-14 5.78 1.565875251e-14 5.80 1.565875251e-14 5.82 1.565875251e-14 5.84 1.565875251e-14 5.86 1.565875251e-14 5.88 1.565875251e-14 5.90 1.565875251e-14 5.92 1.565875251e-14 5.94 1.565875251e-14 5.96 1.565875251e-14 5.98 1.565875251e-14 6.00 1.565875251e-14