# 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 = S2TeZn # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 1.790679705e+04 1.790679706e+04 0.96 1.573465077e+04 1.573465078e+04 0.98 1.387579481e+04 1.387579482e+04 1.00 1.228005163e+04 1.228005164e+04 1.02 1.090550526e+04 1.090550526e+04 1.04 9.717121292e+03 9.717121298e+03 1.06 8.683275654e+03 8.683275660e+03 1.08 7.774961984e+03 7.774961989e+03 1.10 6.969367576e+03 6.969367581e+03 1.12 6.250314111e+03 6.250314116e+03 1.14 5.605902797e+03 5.605902802e+03 1.16 5.027118633e+03 5.027118637e+03 1.18 4.506934279e+03 4.506934282e+03 1.20 4.039614281e+03 4.039614283e+03 1.22 3.620441506e+03 3.620441508e+03 1.24 3.245492592e+03 3.245492594e+03 1.26 2.911450848e+03 2.911450850e+03 1.28 2.615419534e+03 2.615419536e+03 1.30 2.354411444e+03 2.354411446e+03 1.32 2.125038087e+03 2.125038089e+03 1.34 1.923611246e+03 1.923611247e+03 1.36 1.746395687e+03 1.746395688e+03 1.38 1.589891037e+03 1.589891038e+03 1.40 1.451016441e+03 1.451016442e+03 1.42 1.327061085e+03 1.327061086e+03 1.44 1.215551040e+03 1.215551040e+03 1.46 1.114318490e+03 1.114318489e+03 1.48 1.021613683e+03 1.021613679e+03 1.50 9.361233408e+02 9.361233417e+02 1.52 8.569874580e+02 8.569874579e+02 1.54 7.837338003e+02 7.837337996e+02 1.56 7.161114995e+02 7.161114961e+02 1.58 6.539353733e+02 6.539353739e+02 1.60 5.970075355e+02 5.970075361e+02 1.62 5.450969436e+02 5.450969442e+02 1.64 4.979409555e+02 4.979409560e+02 1.66 4.552533920e+02 4.552533925e+02 1.68 4.167349532e+02 4.167349537e+02 1.70 3.820819554e+02 3.820819558e+02 1.72 3.509882119e+02 3.509882123e+02 1.74 3.231398453e+02 3.231398456e+02 1.76 2.982124914e+02 2.982124918e+02 1.78 2.758788412e+02 2.758788417e+02 1.80 2.558219761e+02 2.558219765e+02 1.82 2.377467494e+02 2.377467496e+02 1.84 2.213840829e+02 2.213840832e+02 1.86 2.064881629e+02 2.064881632e+02 1.88 1.928330308e+02 1.928330310e+02 1.90 1.802134325e+02 1.802134327e+02 1.92 1.684493895e+02 1.684493897e+02 1.94 1.573954580e+02 1.573954582e+02 1.96 1.469500348e+02 1.469500350e+02 1.98 1.370546176e+02 1.370546178e+02 2.00 1.276799540e+02 1.276799543e+02 2.02 1.188085569e+02 1.188085571e+02 2.04 1.104255819e+02 1.104255821e+02 2.06 1.025173814e+02 1.025173815e+02 2.08 9.507152183e+01 9.507152198e+01 2.10 8.807630875e+01 8.807630889e+01 2.12 8.151983640e+01 8.151983654e+01 2.14 7.538899497e+01 7.538899510e+01 2.16 6.966886137e+01 6.966886141e+01 2.18 6.434247312e+01 6.434247319e+01 2.20 5.939075964e+01 5.939075967e+01 2.22 5.479255962e+01 5.479255964e+01 2.24 5.052475643e+01 5.052475654e+01 2.26 4.656257924e+01 4.656257927e+01 2.28 4.288012035e+01 4.288012041e+01 2.30 3.945110975e+01 3.945110980e+01 2.32 3.624995491e+01 3.624995496e+01 2.34 3.325298035e+01 3.325298042e+01 2.36 3.043968419e+01 3.043968424e+01 2.38 2.779369057e+01 2.779369060e+01 2.40 2.530300078e+01 2.530300083e+01 2.42 2.295928433e+01 2.295928436e+01 2.44 2.075640112e+01 2.075640116e+01 2.46 1.868890450e+01 1.868890452e+01 2.48 1.675126873e+01 1.675126875e+01 2.50 1.493781267e+01 1.493781269e+01 2.52 1.324282125e+01 1.324282126e+01 2.54 1.166066504e+01 1.166066505e+01 2.56 1.018592876e+01 1.018592877e+01 2.58 8.813548167e+00 8.813548179e+00 2.60 7.538939927e+00 7.538939919e+00 2.62 6.358100675e+00 6.358100668e+00 2.64 5.267645908e+00 5.267645902e+00 2.66 4.264761541e+00 4.264761536e+00 2.68 3.347058028e+00 3.347058024e+00 2.70 2.512351559e+00 2.512351555e+00 2.72 1.758436806e+00 1.758436802e+00 2.74 1.082928079e+00 1.082928084e+00 2.76 4.832006204e-01 4.832006244e-01 2.78 -4.360717172e-02 -4.360716805e-02 2.80 -5.005845025e-01 -5.005844992e-01 2.82 -8.910446974e-01 -8.910446945e-01 2.84 -1.218520664e+00 -1.218520662e+00 2.86 -1.486756392e+00 -1.486756390e+00 2.88 -1.699693852e+00 -1.699693852e+00 2.90 -1.861454546e+00 -1.861454550e+00 2.92 -1.976315799e+00 -1.976315799e+00 2.94 -2.048680712e+00 -2.048680711e+00 2.96 -2.083041894e+00 -2.083041895e+00 2.98 -2.083938685e+00 -2.083938688e+00 3.00 -2.055908097e+00 -2.055908099e+00 3.02 -2.003429791e+00 -2.003429791e+00 3.04 -1.930866149e+00 -1.930866150e+00 3.06 -1.842398609e+00 -1.842398609e+00 3.08 -1.741962923e+00 -1.741962923e+00 3.10 -1.633186218e+00 -1.633186218e+00 3.12 -1.519330243e+00 -1.519330243e+00 3.14 -1.403246102e+00 -1.403246102e+00 3.16 -1.287346573e+00 -1.287346573e+00 3.18 -1.173601894e+00 -1.173601894e+00 3.20 -1.063562799e+00 -1.063562799e+00 3.22 -9.584095227e-01 -9.584095227e-01 3.24 -8.590170627e-01 -8.590170627e-01 3.26 -7.660175597e-01 -7.660175597e-01 3.28 -6.798370799e-01 -6.798370799e-01 3.30 -6.006961695e-01 -6.006961695e-01 3.32 -5.285916576e-01 -5.285916576e-01 3.34 -4.632966655e-01 -4.632966655e-01 3.36 -4.043986091e-01 -4.043986091e-01 3.38 -3.513640946e-01 -3.513640946e-01 3.40 -3.036129896e-01 -3.036129896e-01 3.42 -2.605879705e-01 -2.605879705e-01 3.44 -2.218064297e-01 -2.218064297e-01 3.46 -1.868852551e-01 -1.868852551e-01 3.48 -1.555390403e-01 -1.555390403e-01 3.50 -1.275634151e-01 -1.275634151e-01 3.52 -1.028160567e-01 -1.028160567e-01 3.54 -8.119641065e-02 -8.119641065e-02 3.56 -6.261856854e-02 -6.261856854e-02 3.58 -4.698003528e-02 -4.698003528e-02 3.60 -3.413697838e-02 -3.413697838e-02 3.62 -2.389290659e-02 -2.389290659e-02 3.64 -1.599911213e-02 -1.599911213e-02 3.66 -1.016209480e-02 -1.016209480e-02 3.68 -6.055721497e-03 -6.055721497e-03 3.70 -3.337693420e-03 -3.337693420e-03 3.72 -1.669616916e-03 -1.669616916e-03 3.74 -7.388811899e-04 -7.388811899e-04 3.76 -2.792077088e-04 -2.792077088e-04 3.78 -8.564517457e-05 -8.564517457e-05 3.80 -1.978859963e-05 -1.978859963e-05 3.82 -3.068481737e-06 -3.068481737e-06 3.84 -2.645801589e-07 -2.645801589e-07 3.86 -9.134975865e-09 -9.134975865e-09 3.88 -6.729164682e-11 -6.729164682e-11 3.90 -2.663868584e-14 -2.663868584e-14 3.92 -1.380614327e-20 -1.380614327e-20 3.94 -4.139661467e-36 -4.139661467e-36 3.96 -1.245324126e-137 -1.245324126e-137 3.98 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00