# 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 = Se2Te # 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 2.248981116e+04 0.88 1.958464693e+04 0.90 1.710288008e+04 0.92 1.497239804e+04 0.94 1.313239812e+04 0.96 1.154039524e+04 0.98 1.016347119e+04 1.00 8.971866280e+03 1.02 7.940240725e+03 1.04 7.048125389e+03 1.06 6.276740828e+03 1.08 5.607207361e+03 1.10 5.021295310e+03 1.12 4.503431848e+03 1.14 4.042605210e+03 1.16 3.631420908e+03 1.18 3.264123564e+03 1.20 2.935934294e+03 1.22 2.642527844e+03 1.24 2.379731134e+03 1.26 2.143761132e+03 1.28 1.931651684e+03 1.30 1.741372615e+03 1.32 1.571400636e+03 1.34 1.420245717e+03 1.36 1.286335889e+03 1.38 1.168010753e+03 1.40 1.063549366e+03 1.42 9.712448663e+02 1.44 8.894669607e+02 1.46 8.166572664e+02 1.48 7.512886702e+02 1.50 6.919074722e+02 1.52 6.372840230e+02 1.54 5.865464824e+02 1.56 5.391804200e+02 1.58 4.949166029e+02 1.60 4.536163746e+02 1.62 4.151869696e+02 1.64 3.795356345e+02 1.66 3.465594501e+02 1.68 3.161470336e+02 1.70 2.881822831e+02 1.72 2.625488591e+02 1.74 2.391339594e+02 1.76 2.178292265e+02 1.78 1.985272121e+02 1.80 1.811147216e+02 1.82 1.654673760e+02 1.84 1.514480767e+02 1.86 1.389078194e+02 1.88 1.276874493e+02 1.90 1.176202699e+02 1.92 1.085361614e+02 1.94 1.002684840e+02 1.96 9.266476969e+01 1.98 8.559963653e+01 2.00 7.898473791e+01 2.02 7.276935114e+01 2.04 6.692957426e+01 2.06 6.145341182e+01 2.08 5.633158837e+01 2.10 5.155469009e+01 2.12 4.711261648e+01 2.14 4.299449562e+01 2.16 3.918862376e+01 2.18 3.568240872e+01 2.20 3.246233218e+01 2.22 2.951392615e+01 2.24 2.682177997e+01 2.26 2.436957979e+01 2.28 2.214018816e+01 2.30 2.011578692e+01 2.32 1.827808532e+01 2.34 1.660861375e+01 2.36 1.508910936e+01 2.38 1.370198857e+01 2.40 1.243088098e+01 2.42 1.126115606e+01 2.44 1.018035199e+01 2.46 9.178372239e+00 2.48 8.247338919e+00 2.50 7.381092418e+00 2.52 6.574492980e+00 2.54 5.822835521e+00 2.56 5.121629656e+00 2.58 4.466702508e+00 2.60 3.854380791e+00 2.62 3.281617135e+00 2.64 2.746048040e+00 2.66 2.245967398e+00 2.68 1.780202508e+00 2.70 1.347913305e+00 2.72 9.483801028e-01 2.74 5.808610265e-01 2.76 2.445520727e-01 2.78 -6.139638014e-02 2.80 -3.378657142e-01 2.82 -5.857686807e-01 2.84 -8.060521964e-01 2.86 -9.996999721e-01 2.88 -1.167734618e+00 2.90 -1.311219671e+00 2.92 -1.431260313e+00 2.94 -1.529004064e+00 2.96 -1.605640593e+00 2.98 -1.662400833e+00 3.00 -1.700555098e+00 3.02 -1.721410387e+00 3.04 -1.726306465e+00 3.06 -1.716611283e+00 3.08 -1.693714825e+00 3.10 -1.659021961e+00 3.12 -1.613944033e+00 3.14 -1.559889195e+00 3.16 -1.498251550e+00 3.18 -1.430399138e+00 3.20 -1.357660928e+00 3.22 -1.281312982e+00 3.24 -1.202564111e+00 3.26 -1.122541377e+00 3.28 -1.042275974e+00 3.30 -9.626901109e-01 3.32 -8.845857069e-01 3.34 -8.086358082e-01 3.36 -7.353798042e-01 3.38 -6.652235505e-01 3.40 -5.984454708e-01 3.42 -5.352094644e-01 3.44 -4.755849110e-01 3.46 -4.195731518e-01 3.48 -3.671384786e-01 3.50 -3.182399821e-01 3.52 -2.728589596e-01 3.54 -2.310157041e-01 3.56 -1.927704919e-01 3.58 -1.582073314e-01 3.60 -1.274051128e-01 3.62 -1.004061721e-01 3.64 -7.719238054e-02 3.66 -5.767254969e-02 3.68 -4.167835383e-02 3.70 -2.896533002e-02 3.72 -1.921824939e-02 3.74 -1.206159369e-02 3.76 -7.075883760e-03 3.78 -3.820020025e-03 3.80 -1.858684544e-03 3.82 -7.921889031e-04 3.84 -2.841681239e-04 3.86 -8.096696275e-05 3.88 -1.679607644e-05 3.90 -2.211204711e-06 3.92 -1.467894098e-07 3.94 -3.239689009e-09 3.96 -1.025793322e-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