# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--LAMMPS--ipr1 # composition = HeW2 # 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 2022-12-14 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 1.472610947e+03 0.90 1.296335604e+03 0.92 1.143461069e+03 0.94 1.010652056e+03 0.96 8.948203569e+02 0.98 7.934992186e+02 1.00 7.048074617e+02 1.02 6.275063459e+02 1.04 5.597494051e+02 1.06 5.001689606e+02 1.08 4.476426794e+02 1.10 4.012396071e+02 1.12 3.601860173e+02 1.14 3.238162200e+02 1.16 2.914869581e+02 1.18 2.626238872e+02 1.20 2.367769982e+02 1.22 2.135806168e+02 1.24 1.930379783e+02 1.26 1.745994702e+02 1.28 1.579555494e+02 1.30 1.429263155e+02 1.32 1.283285898e+02 1.34 1.152045250e+02 1.36 1.033753201e+02 1.38 9.268968089e+01 1.40 8.305218422e+01 1.42 7.436502886e+01 1.44 6.652705595e+01 1.46 5.944742107e+01 1.48 5.304274061e+01 1.50 4.724624157e+01 1.52 4.200573120e+01 1.54 3.727309853e+01 1.56 3.300988303e+01 1.58 2.918937049e+01 1.60 2.579082937e+01 1.62 2.277872577e+01 1.64 2.010132025e+01 1.66 1.770708946e+01 1.68 1.555360355e+01 1.70 1.361268441e+01 1.72 1.185777867e+01 1.74 1.032345065e+01 1.76 8.997944881e+00 1.78 7.770232512e+00 1.80 6.627636109e+00 1.82 5.560248576e+00 1.84 4.564121974e+00 1.86 3.636844646e+00 1.88 2.777579455e+00 1.90 1.986225380e+00 1.92 1.263136532e+00 1.94 6.091111633e-01 1.96 2.529533400e-02 1.98 -4.874088057e-01 2.00 -9.308149112e-01 2.02 -1.307810221e+00 2.04 -1.625991982e+00 2.06 -1.893912806e+00 2.08 -2.119741746e+00 2.10 -2.310711067e+00 2.12 -2.471950863e+00 2.14 -2.608731986e+00 2.16 -2.726698457e+00 2.18 -2.831412319e+00 2.20 -2.925770183e+00 2.22 -3.010393511e+00 2.24 -3.082541479e+00 2.26 -3.138484062e+00 2.28 -3.178227153e+00 2.30 -3.206140706e+00 2.32 -3.226475374e+00 2.34 -3.243206469e+00 2.36 -3.259349120e+00 2.38 -3.275889149e+00 2.40 -3.293426891e+00 2.42 -3.312512211e+00 2.44 -3.333489065e+00 2.46 -3.356178734e+00 2.48 -3.379933392e+00 2.50 -3.404045394e+00 2.52 -3.427770669e+00 2.54 -3.450373232e+00 2.56 -3.471143474e+00 2.58 -3.489354460e+00 2.60 -3.504521622e+00 2.62 -3.516426344e+00 2.64 -3.524670459e+00 2.66 -3.528805565e+00 2.68 -3.528372662e+00 2.70 -3.522903097e+00 2.72 -3.511923170e+00 2.74 -3.494957858e+00 2.76 -3.471520844e+00 2.78 -3.441169993e+00 2.80 -3.403864015e+00 2.82 -3.359988181e+00 2.84 -3.310149045e+00 2.86 -3.254974930e+00 2.88 -3.195102769e+00 2.90 -3.131217437e+00 2.92 -3.064014611e+00 2.94 -2.994192361e+00 2.96 -2.922425070e+00 2.98 -2.849190103e+00 3.00 -2.774874627e+00 3.02 -2.699843758e+00 3.04 -2.624369058e+00 3.06 -2.548706845e+00 3.08 -2.473122215e+00 3.10 -2.397882760e+00 3.12 -2.323266581e+00 3.14 -2.249529625e+00 3.16 -2.176838368e+00 3.18 -2.105360392e+00 3.20 -2.035285841e+00 3.22 -1.966823158e+00 3.24 -1.900083999e+00 3.26 -1.835111354e+00 3.28 -1.771962097e+00 3.30 -1.710701698e+00 3.32 -1.651371539e+00 3.34 -1.593985638e+00 3.36 -1.538554605e+00 3.38 -1.485086572e+00 3.40 -1.433586690e+00 3.42 -1.384044684e+00 3.44 -1.336337743e+00 3.46 -1.290510971e+00 3.48 -1.246414309e+00 3.50 -1.203937546e+00 3.52 -1.162954765e+00 3.54 -1.123330813e+00 3.56 -1.084920973e+00 3.58 -1.047607376e+00 3.60 -1.011309006e+00 3.62 -9.759445564e-01 3.64 -9.414279136e-01 3.66 -9.076972225e-01 3.68 -8.747617577e-01 3.70 -8.426394536e-01 3.72 -8.113420407e-01 3.74 -7.808729824e-01 3.76 -7.512321143e-01 3.78 -7.224050294e-01 3.80 -6.943664411e-01 3.82 -6.670815603e-01 3.84 -6.404922127e-01 3.86 -6.145235350e-01 3.88 -5.891046470e-01 3.90 -5.640542085e-01 3.92 -5.393436910e-01 3.94 -5.148370845e-01 3.96 -4.899452210e-01 3.98 -4.658106667e-01 4.00 -4.433709270e-01 4.02 -4.235280669e-01 4.04 -4.057819948e-01 4.06 -3.872659140e-01 4.08 -3.662800080e-01 4.10 -3.421061684e-01 4.12 -3.147025486e-01 4.14 -2.843056156e-01 4.16 -2.524595295e-01 4.18 -2.209697347e-01 4.20 -1.909764203e-01 4.22 -1.631363823e-01 4.24 -1.377631652e-01 4.26 -1.149456353e-01 4.28 -9.470096431e-02 4.30 -7.697798441e-02 4.32 -6.165737737e-02 4.34 -4.857834188e-02 4.36 -3.755678855e-02 4.38 -2.839871401e-02 4.40 -2.091011730e-02 4.42 -1.490224112e-02 4.44 -1.019414646e-02 4.46 -6.613450610e-03 4.48 -3.995856915e-03 4.50 -2.183973389e-03 4.52 -1.025802056e-03 4.54 -3.731805774e-04 4.56 -8.037306154e-05 4.58 -2.937660103e-06 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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