# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = SeTe2 # 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 2.497570478e+04 0.88 2.178543281e+04 0.90 1.904746700e+04 0.92 1.668112407e+04 0.94 1.462851526e+04 0.96 1.285093453e+04 0.98 1.131365552e+04 1.00 9.981463225e+03 1.02 8.824413020e+03 1.04 7.820515371e+03 1.06 6.951151016e+03 1.08 6.197549449e+03 1.10 5.540852840e+03 1.12 4.964437219e+03 1.14 4.456221956e+03 1.16 4.007829024e+03 1.18 3.611989588e+03 1.20 3.261586825e+03 1.22 2.949798305e+03 1.24 2.670279212e+03 1.26 2.417642074e+03 1.28 2.188113444e+03 1.30 1.979503249e+03 1.32 1.790430761e+03 1.34 1.619726999e+03 1.36 1.466285202e+03 1.38 1.328960208e+03 1.40 1.206488091e+03 1.42 1.097491949e+03 1.44 1.000516896e+03 1.46 9.140534974e+02 1.48 8.365708295e+02 1.50 7.666179323e+02 1.52 7.029867543e+02 1.54 6.448236809e+02 1.56 5.915797875e+02 1.58 5.428453549e+02 1.60 4.982275087e+02 1.62 4.573206365e+02 1.64 4.197256995e+02 1.66 3.850832483e+02 1.68 3.531049381e+02 1.70 3.235875891e+02 1.72 2.963971438e+02 1.74 2.714317411e+02 1.76 2.485927350e+02 1.78 2.277744496e+02 1.80 2.088610017e+02 1.82 1.917251720e+02 1.84 1.762297276e+02 1.86 1.622302148e+02 1.88 1.495779524e+02 1.90 1.381224892e+02 1.92 1.277136166e+02 1.94 1.182047774e+02 1.96 1.094603581e+02 1.98 1.013660542e+02 2.00 9.383690322e+01 2.02 8.681686432e+01 2.04 8.026863949e+01 2.06 7.416122215e+01 2.08 6.846408694e+01 2.10 6.314715865e+01 2.12 5.818213076e+01 2.14 5.354384314e+01 2.16 4.921135376e+01 2.18 4.516827013e+01 2.20 4.140202894e+01 2.22 3.790228681e+01 2.24 3.465920173e+01 2.26 3.166243515e+01 2.28 2.890090920e+01 2.30 2.636282460e+01 2.32 2.403571483e+01 2.34 2.190653733e+01 2.36 1.996181239e+01 2.38 1.818781164e+01 2.40 1.657078914e+01 2.42 1.509723181e+01 2.44 1.375409021e+01 2.46 1.252893509e+01 2.48 1.140999215e+01 2.50 1.038605003e+01 2.52 9.446315161e+00 2.54 8.580357177e+00 2.56 7.778259540e+00 2.58 7.030944495e+00 2.60 6.330533614e+00 2.62 5.670640349e+00 2.64 5.046533178e+00 2.66 4.455103961e+00 2.68 3.894603961e+00 2.70 3.364190689e+00 2.72 2.863431661e+00 2.74 2.391953158e+00 2.76 1.949320235e+00 2.78 1.535056907e+00 2.80 1.148673978e+00 2.82 7.896727845e-01 2.84 4.575422265e-01 2.86 1.517554390e-01 2.88 -1.282334268e-01 2.90 -3.829923989e-01 2.92 -6.131146231e-01 2.94 -8.192212719e-01 2.96 -1.001964261e+00 2.98 -1.162028797e+00 3.00 -1.300135676e+00 3.02 -1.417043358e+00 3.04 -1.513549699e+00 3.06 -1.590493451e+00 3.08 -1.648755282e+00 3.10 -1.689258413e+00 3.12 -1.712968758e+00 3.14 -1.720894521e+00 3.16 -1.714085192e+00 3.18 -1.693629876e+00 3.20 -1.660654891e+00 3.22 -1.616320590e+00 3.24 -1.561817325e+00 3.26 -1.498360531e+00 3.28 -1.427184860e+00 3.30 -1.349537355e+00 3.32 -1.266669639e+00 3.34 -1.179829112e+00 3.36 -1.090249204e+00 3.38 -9.991387170e-01 3.40 -9.076703416e-01 3.42 -8.169684779e-01 3.44 -7.280965026e-01 3.46 -6.420436887e-01 3.48 -5.597120158e-01 3.50 -4.819031597e-01 3.52 -4.093059952e-01 3.54 -3.424849991e-01 3.56 -2.818699928e-01 3.58 -2.277477279e-01 3.60 -1.802558852e-01 3.62 -1.393801426e-01 3.64 -1.049550541e-01 3.66 -7.666957105e-02 3.68 -5.407808810e-02 3.70 -3.661786609e-02 3.72 -2.363347152e-02 3.74 -1.440837114e-02 3.76 -8.202897897e-03 3.78 -4.296402368e-03 3.80 -2.029631950e-03 3.82 -8.416645606e-04 3.84 -2.948805303e-04 3.86 -8.251376304e-05 3.88 -1.691987961e-05 3.90 -2.215202539e-06 3.92 -1.468181206e-07 3.94 -3.239701982e-09 3.96 -1.025793324e-11 3.98 -6.385545792e-16 4.00 -1.743566044e-24 4.02 -1.872748247e-51 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 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