# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Chen-Y-Fang-J-Liu-L-et-al--W-Ta # implementation = 2019--Chen-Y--W-Ta--LAMMPS--ipr1 # composition = TaW2 # 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 2022-05-24 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 4.861988714e+03 0.90 4.393470481e+03 0.92 3.978682538e+03 0.94 3.610649400e+03 0.96 3.283324232e+03 0.98 2.991439633e+03 1.00 2.730218430e+03 1.02 2.454320441e+03 1.04 2.210617617e+03 1.06 1.995852043e+03 1.08 1.805619643e+03 1.10 1.636679052e+03 1.12 1.486471199e+03 1.14 1.352774531e+03 1.16 1.233617843e+03 1.18 1.127226581e+03 1.20 1.032027796e+03 1.22 9.466357801e+02 1.24 8.702665080e+02 1.26 8.014184321e+02 1.28 7.390279029e+02 1.30 6.822728506e+02 1.32 6.304054951e+02 1.34 5.828827592e+02 1.36 5.393154680e+02 1.38 4.993491072e+02 1.40 4.625811740e+02 1.42 4.286255467e+02 1.44 3.971569633e+02 1.46 3.679126696e+02 1.48 3.406636798e+02 1.50 3.152343873e+02 1.52 2.914887455e+02 1.54 2.693072274e+02 1.56 2.485858494e+02 1.58 2.292345933e+02 1.60 2.111782794e+02 1.62 1.943421534e+02 1.64 1.786440368e+02 1.66 1.640085862e+02 1.68 1.503659956e+02 1.70 1.376442083e+02 1.72 1.257675138e+02 1.74 1.147270727e+02 1.76 1.044752611e+02 1.78 9.486821328e+01 1.80 8.586376422e+01 1.82 7.744129257e+01 1.84 6.959683331e+01 1.86 6.229648773e+01 1.88 5.550961342e+01 1.90 4.920795754e+01 1.92 4.336661307e+01 1.94 3.796803456e+01 1.96 3.301169083e+01 1.98 2.847754057e+01 2.00 2.434161974e+01 2.02 2.073608550e+01 2.04 1.744856370e+01 2.06 1.445886386e+01 2.08 1.174781597e+01 2.10 9.297582940e+00 2.12 7.094371969e+00 2.14 5.124746463e+00 2.16 3.374790546e+00 2.18 1.830221325e+00 2.20 4.783177262e-01 2.22 -6.933819295e-01 2.24 -1.697751105e+00 2.26 -2.547327429e+00 2.28 -3.258196907e+00 2.30 -3.850585870e+00 2.32 -4.344170985e+00 2.34 -4.757662761e+00 2.36 -5.107805242e+00 2.38 -5.407871383e+00 2.40 -5.669502643e+00 2.42 -5.902756108e+00 2.44 -6.115621979e+00 2.46 -6.313865964e+00 2.48 -6.501272318e+00 2.50 -6.680020547e+00 2.52 -6.850228785e+00 2.54 -7.008252397e+00 2.56 -7.149591248e+00 2.58 -7.269710345e+00 2.60 -7.364326917e+00 2.62 -7.430750338e+00 2.64 -7.471465162e+00 2.66 -7.490207971e+00 2.68 -7.490666870e+00 2.70 -7.476493318e+00 2.72 -7.450858872e+00 2.74 -7.415085717e+00 2.76 -7.370000151e+00 2.78 -7.316429824e+00 2.80 -7.255526043e+00 2.82 -7.188628392e+00 2.84 -7.116517855e+00 2.86 -7.039786093e+00 2.88 -6.958994130e+00 2.90 -6.874722206e+00 2.92 -6.787591128e+00 2.94 -6.698203691e+00 2.96 -6.607105346e+00 2.98 -6.514610270e+00 3.00 -6.420907589e+00 3.02 -6.326121879e+00 3.04 -6.230220647e+00 3.06 -6.133110380e+00 3.08 -6.034664640e+00 3.10 -5.934715163e+00 3.12 -5.833107457e+00 3.14 -5.729831370e+00 3.16 -5.624820275e+00 3.18 -5.517995522e+00 3.20 -5.409286251e+00 3.22 -5.298706817e+00 3.24 -5.186569727e+00 3.26 -5.073235363e+00 3.28 -4.959066621e+00 3.30 -4.844427320e+00 3.32 -4.729662433e+00 3.34 -4.615111640e+00 3.36 -4.501116936e+00 3.38 -4.388018299e+00 3.40 -4.276153502e+00 3.42 -4.165812727e+00 3.44 -4.057103205e+00 3.46 -3.950090413e+00 3.48 -3.844840533e+00 3.50 -3.741400611e+00 3.52 -3.639807068e+00 3.54 -3.540092856e+00 3.56 -3.442287872e+00 3.58 -3.346437719e+00 3.60 -3.252607753e+00 3.62 -3.160839918e+00 3.64 -3.071079393e+00 3.66 -2.983274646e+00 3.68 -2.897448382e+00 3.70 -2.813635160e+00 3.72 -2.731855540e+00 3.74 -2.652075913e+00 3.76 -2.574248518e+00 3.78 -2.498324701e+00 3.80 -2.424254814e+00 3.82 -2.351980674e+00 3.84 -2.281414386e+00 3.86 -2.212460653e+00 3.88 -2.145022700e+00 3.90 -2.079001926e+00 3.92 -2.014317237e+00 3.94 -1.950940434e+00 3.96 -1.888859897e+00 3.98 -1.828074041e+00 4.00 -1.768592092e+00 4.02 -1.710412516e+00 4.04 -1.653464676e+00 4.06 -1.597659782e+00 4.08 -1.542908704e+00 4.10 -1.489121755e+00 4.12 -1.436210672e+00 4.14 -1.384094476e+00 4.16 -1.332693859e+00 4.18 -1.281927575e+00 4.20 -1.231709250e+00 4.22 -1.181967952e+00 4.24 -1.132702030e+00 4.26 -1.083912921e+00 4.28 -1.035639527e+00 4.30 -9.878920314e-01 4.32 -9.407385616e-01 4.34 -8.941421527e-01 4.36 -8.482501019e-01 4.38 -8.024059992e-01 4.40 -7.570113274e-01 4.42 -7.138632746e-01 4.44 -6.744296571e-01 4.46 -6.375849667e-01 4.48 -5.987819934e-01 4.50 -5.556813633e-01 4.52 -5.090190514e-01 4.54 -4.601458874e-01 4.56 -4.093940468e-01 4.58 -3.569487171e-01 4.60 -3.036353333e-01 4.62 -2.506744180e-01 4.64 -2.009031363e-01 4.66 -1.565349292e-01 4.68 -1.184862217e-01 4.70 -8.686634850e-02 4.72 -6.131877643e-02 4.74 -4.124853768e-02 4.76 -2.596500608e-02 4.78 -1.476389129e-02 4.80 -6.967594816e-03 4.82 -1.938506443e-03 4.84 9.238592404e-04 4.86 2.190906505e-03 4.88 2.415582659e-03 4.90 2.141849426e-03 4.92 1.820080309e-03 4.94 1.537214487e-03 4.96 1.289417471e-03 4.98 1.072854778e-03 5.00 8.836919205e-04 5.02 7.184718945e-04 5.04 5.752466300e-04 5.06 4.524450473e-04 5.08 3.484960660e-04 5.10 2.618286059e-04 5.12 1.908715866e-04 5.14 1.340539278e-04 5.16 8.980454933e-05 5.18 5.655237074e-05 5.20 3.272631175e-05 5.22 1.675529206e-05 5.24 7.068231349e-06 5.26 2.094049309e-06 5.28 2.616656296e-07 5.30 -2.947501053e-13 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