# 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 = He2W # 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 4.257073033e+02 0.82 3.786438211e+02 0.84 3.374181732e+02 0.86 3.012337982e+02 0.88 2.694159563e+02 0.90 2.413622545e+02 0.92 2.165160958e+02 0.94 1.944305423e+02 0.96 1.747688258e+02 0.98 1.571980078e+02 1.00 1.414408770e+02 1.02 1.272653602e+02 1.04 1.144686618e+02 1.06 1.029217566e+02 1.08 9.251961844e+01 1.10 8.317396588e+01 1.12 7.482749444e+01 1.14 6.739027535e+01 1.16 6.075934543e+01 1.18 5.483504672e+01 1.20 4.953148788e+01 1.22 4.477425945e+01 1.24 4.050222534e+01 1.26 3.665641947e+01 1.28 3.317598405e+01 1.30 3.000867413e+01 1.32 2.711411560e+01 1.34 2.446882289e+01 1.36 2.206660954e+01 1.38 1.990253932e+01 1.40 1.795678582e+01 1.42 1.620714676e+01 1.44 1.463358622e+01 1.46 1.321745376e+01 1.48 1.194217539e+01 1.50 1.079396077e+01 1.52 9.761901424e+00 1.54 8.837109605e+00 1.56 8.013041812e+00 1.58 7.278168692e+00 1.60 6.617060535e+00 1.62 6.018329511e+00 1.64 5.472539114e+00 1.66 4.971644578e+00 1.68 4.508495980e+00 1.70 4.077855740e+00 1.72 3.680378108e+00 1.74 3.327881490e+00 1.76 3.029486391e+00 1.78 2.785426965e+00 1.80 2.588749963e+00 1.82 2.425978285e+00 1.84 2.280388969e+00 1.86 2.138093280e+00 1.88 1.995865726e+00 1.90 1.857306463e+00 1.92 1.723356830e+00 1.94 1.590737363e+00 1.96 1.457289523e+00 1.98 1.322361173e+00 2.00 1.186474405e+00 2.02 1.051128721e+00 2.04 9.186608862e-01 2.06 7.920207424e-01 2.08 6.748739651e-01 2.10 5.716973270e-01 2.12 4.878300229e-01 2.14 4.291868041e-01 2.16 4.011195348e-01 2.18 4.063451929e-01 2.20 4.439899658e-01 2.22 5.109868382e-01 2.24 6.050127905e-01 2.26 7.294263705e-01 2.28 9.080175067e-01 2.30 1.502174644e+00 2.32 1.737844845e+00 2.34 1.850295019e+00 2.36 1.915442982e+00 2.38 1.951073543e+00 2.40 1.965899927e+00 2.42 1.965935180e+00 2.44 1.956185599e+00 2.46 1.939693991e+00 2.48 1.917912315e+00 2.50 1.891990231e+00 2.52 1.862921262e+00 2.54 1.831595859e+00 2.56 1.798638006e+00 2.58 1.764299328e+00 2.60 1.728735057e+00 2.62 1.692030213e+00 2.64 1.654201186e+00 2.66 1.615194974e+00 2.68 1.574887325e+00 2.70 1.533083738e+00 2.72 1.489516278e+00 2.74 1.443900501e+00 2.76 1.396255255e+00 2.78 1.346757970e+00 2.80 1.295639523e+00 2.82 1.243192975e+00 2.84 1.189796350e+00 2.86 1.135900976e+00 2.88 1.081690074e+00 2.90 1.027127773e+00 2.92 9.721683320e-01 2.94 9.167610596e-01 2.96 8.608422677e-01 2.98 8.043311734e-01 3.00 7.471154591e-01 3.02 6.890334845e-01 3.04 6.298500180e-01 3.06 5.692064082e-01 3.08 5.065348524e-01 3.10 4.408838984e-01 3.12 3.705203697e-01 3.14 2.917753934e-01 3.16 1.996264641e-01 3.18 -3.378459741e-02 3.20 -2.052446909e-01 3.22 -2.776223269e-01 3.24 -3.325508649e-01 3.26 -3.758143627e-01 3.28 -4.106929312e-01 3.30 -4.389528164e-01 3.32 -4.617113321e-01 3.34 -4.797666529e-01 3.36 -4.937355813e-01 3.38 -5.041281143e-01 3.40 -5.113882831e-01 3.42 -5.159114452e-01 3.44 -5.180603343e-01 3.46 -5.181720647e-01 3.48 -5.165751507e-01 3.50 -5.135913812e-01 3.52 -5.095141450e-01 3.54 -5.046125519e-01 3.56 -4.991278250e-01 3.58 -4.932725156e-01 3.60 -4.872331941e-01 3.62 -4.811711081e-01 3.64 -4.752208408e-01 3.66 -4.694953696e-01 3.68 -4.640835604e-01 3.70 -4.590551361e-01 3.72 -4.544604668e-01 3.74 -4.503305860e-01 3.76 -4.466805637e-01 3.78 -4.435103575e-01 3.80 -4.408057863e-01 3.82 -4.385381325e-01 3.84 -4.366688766e-01 3.86 -4.351473418e-01 3.88 -4.339137332e-01 3.90 -4.328996396e-01 3.92 -4.320293551e-01 3.94 -4.312219565e-01 3.96 -4.303913102e-01 3.98 -4.294470995e-01 4.00 -4.282993890e-01 4.02 -4.268567046e-01 4.04 -4.250292500e-01 4.06 -4.227308303e-01 4.08 -4.198805679e-01 4.10 -4.164040150e-01 4.12 -4.122350262e-01 4.14 -4.073197175e-01 4.16 -4.016151872e-01 4.18 -3.950901262e-01 4.20 -3.877281818e-01 4.22 -3.795291354e-01 4.24 -3.705030389e-01 4.26 -3.606774783e-01 4.28 -3.500911363e-01 4.30 -3.387911242e-01 4.32 -3.268371919e-01 4.34 -3.142956811e-01 4.36 -3.012340665e-01 4.38 -2.877353754e-01 4.40 -2.738437756e-01 4.42 -2.596921683e-01 4.44 -2.449771673e-01 4.46 -2.300442617e-01 4.48 -2.158683290e-01 4.50 -2.034096259e-01 4.52 -1.914466524e-01 4.54 -1.773830449e-01 4.56 -1.599725782e-01 4.58 -1.391748567e-01 4.60 -1.168586253e-01 4.62 -9.496986690e-02 4.64 -7.473789108e-02 4.66 -5.686430613e-02 4.68 -4.166854795e-02 4.70 -2.920949114e-02 4.72 -1.938402661e-02 4.74 -1.197232891e-02 4.76 -6.686586595e-03 4.78 -3.213197156e-03 4.80 -1.203452259e-03 4.82 -2.661781280e-04 4.84 -1.211610734e-05 4.86 7.666088178e-14 4.88 7.666088178e-14 4.90 7.666088178e-14 4.92 7.666088178e-14 4.94 7.666088178e-14 4.96 7.666088178e-14 4.98 7.666088178e-14 5.00 7.666088178e-14 5.02 7.666088178e-14 5.04 7.666088178e-14 5.06 7.666088178e-14 5.08 7.666088178e-14 5.10 7.666088178e-14 5.12 7.666088178e-14 5.14 7.666088178e-14 5.16 7.666088178e-14 5.18 7.666088178e-14 5.20 7.666088178e-14 5.22 7.666088178e-14 5.24 7.666088178e-14 5.26 7.666088178e-14 5.28 7.666088178e-14 5.30 7.666088178e-14 5.32 7.666088178e-14 5.34 7.666088178e-14 5.36 7.666088178e-14 5.38 7.666088178e-14 5.40 7.666088178e-14 5.42 7.666088178e-14 5.44 7.666088178e-14 5.46 7.666088178e-14 5.48 7.666088178e-14 5.50 7.666088178e-14 5.52 7.666088178e-14 5.54 7.666088178e-14 5.56 7.666088178e-14 5.58 7.666088178e-14 5.60 7.666088178e-14 5.62 7.666088178e-14 5.64 7.666088178e-14 5.66 7.666088178e-14 5.68 7.666088178e-14 5.70 7.666088178e-14 5.72 7.666088178e-14 5.74 7.666088178e-14 5.76 7.666088178e-14 5.78 7.666088178e-14 5.80 7.666088178e-14 5.82 7.666088178e-14 5.84 7.666088178e-14 5.86 7.666088178e-14 5.88 7.666088178e-14 5.90 7.666088178e-14 5.92 7.666088178e-14 5.94 7.666088178e-14 5.96 7.666088178e-14 5.98 7.666088178e-14 6.00 7.666088178e-14