# 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 = HgS2Te # 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 1.858339083e+04 1.858339078e+04 0.96 1.631669465e+04 1.631669460e+04 0.98 1.438149144e+04 1.438149140e+04 1.00 1.272404366e+04 1.272404362e+04 1.02 1.129665381e+04 1.129665378e+04 1.04 1.006154827e+04 1.006154824e+04 1.06 8.988295159e+03 8.988295131e+03 1.08 8.049294219e+03 8.049294193e+03 1.10 7.220129283e+03 7.220129260e+03 1.12 6.482073536e+03 6.482073515e+03 1.14 5.821770296e+03 5.821770276e+03 1.16 5.228924405e+03 5.228924389e+03 1.18 4.695246765e+03 4.695246751e+03 1.20 4.214543217e+03 4.214543205e+03 1.22 3.782234299e+03 3.782234287e+03 1.24 3.394541545e+03 3.394541533e+03 1.26 3.048251090e+03 3.048251081e+03 1.28 2.740566123e+03 2.740566114e+03 1.30 2.468600761e+03 2.468600752e+03 1.32 2.229066321e+03 2.229066313e+03 1.34 2.018360789e+03 2.018360782e+03 1.36 1.832797034e+03 1.832797028e+03 1.38 1.668875559e+03 1.668875553e+03 1.40 1.523527073e+03 1.523527067e+03 1.42 1.394123047e+03 1.394123042e+03 1.44 1.278203273e+03 1.278203270e+03 1.46 1.173334905e+03 1.173334907e+03 1.48 1.077329666e+03 1.077329673e+03 1.50 9.885589407e+02 9.885589360e+02 1.52 9.060638658e+02 9.060638645e+02 1.54 8.293786665e+02 8.293786669e+02 1.56 7.582787691e+02 7.582787768e+02 1.58 6.926102512e+02 6.926102491e+02 1.60 6.322121080e+02 6.322121061e+02 1.62 5.768972342e+02 5.768972325e+02 1.64 5.264541669e+02 5.264541653e+02 1.66 4.806532255e+02 4.806532241e+02 1.68 4.392524055e+02 4.392524042e+02 1.70 4.019999170e+02 4.019999158e+02 1.72 3.686297177e+02 3.686297166e+02 1.74 3.388501996e+02 3.388501989e+02 1.76 3.123357156e+02 3.123357147e+02 1.78 2.887307212e+02 2.887307200e+02 1.80 2.676653081e+02 2.676653073e+02 1.82 2.487774080e+02 2.487774076e+02 1.84 2.317346585e+02 2.317346578e+02 1.86 2.162448834e+02 2.162448826e+02 1.88 2.020502613e+02 2.020502607e+02 1.90 1.889194726e+02 1.889194721e+02 1.92 1.766547507e+02 1.766547501e+02 1.94 1.651061282e+02 1.651061277e+02 1.96 1.541776230e+02 1.541776224e+02 1.98 1.438200916e+02 1.438200911e+02 2.00 1.340136845e+02 1.340136840e+02 2.02 1.247491643e+02 1.247491638e+02 2.04 1.160179901e+02 1.160179896e+02 2.06 1.078101852e+02 1.078101847e+02 2.08 1.001140464e+02 1.001140459e+02 2.10 9.291593339e+01 9.291593295e+01 2.12 8.620007679e+01 8.620007636e+01 2.14 7.994842054e+01 7.994842011e+01 2.16 7.414051651e+01 7.414051639e+01 2.18 6.875349703e+01 6.875349676e+01 2.20 6.376214977e+01 6.376214966e+01 2.22 5.913913783e+01 5.913913773e+01 2.24 5.485539036e+01 5.485538998e+01 2.26 5.088069735e+01 5.088069725e+01 2.28 4.718452175e+01 4.718452153e+01 2.30 4.373699838e+01 4.373699816e+01 2.32 4.051006603e+01 4.051006582e+01 2.34 3.747861106e+01 3.747861075e+01 2.36 3.462146401e+01 3.462146374e+01 2.38 3.192204297e+01 3.192204280e+01 2.40 2.936838592e+01 2.936838566e+01 2.42 2.695235609e+01 2.695235589e+01 2.44 2.466813054e+01 2.466813031e+01 2.46 2.251065994e+01 2.251065982e+01 2.48 2.047485692e+01 2.047485680e+01 2.50 1.855549858e+01 1.855549847e+01 2.52 1.674734130e+01 1.674734120e+01 2.54 1.504523720e+01 1.504523710e+01 2.56 1.344426169e+01 1.344426160e+01 2.58 1.193985215e+01 1.193985207e+01 2.60 1.052794249e+01 1.052794247e+01 2.62 9.205070152e+00 9.205070136e+00 2.64 7.968424617e+00 7.968424602e+00 2.66 6.815809225e+00 6.815809210e+00 2.68 5.745503045e+00 5.745503031e+00 2.70 4.756045138e+00 4.756045124e+00 2.72 3.846004846e+00 3.846004833e+00 2.74 3.013816536e+00 3.013816509e+00 2.76 2.257713344e+00 2.257713319e+00 2.78 1.575722516e+00 1.575722493e+00 2.80 9.656676023e-01 9.656675815e-01 2.82 4.251639020e-01 4.251638831e-01 2.84 -4.838656800e-02 -4.838658507e-02 2.86 -4.577978078e-01 -4.577978232e-01 2.88 -8.060997282e-01 -8.060997479e-01 2.90 -1.096534542e+00 -1.096534543e+00 2.92 -1.332549622e+00 -1.332549638e+00 2.94 -1.517785945e+00 -1.517785959e+00 2.96 -1.656061687e+00 -1.656061691e+00 2.98 -1.751350706e+00 -1.751350701e+00 3.00 -1.807755483e+00 -1.807755485e+00 3.02 -1.829474180e+00 -1.829474179e+00 3.04 -1.820761728e+00 -1.820761727e+00 3.06 -1.785884884e+00 -1.785884884e+00 3.08 -1.729071809e+00 -1.729071808e+00 3.10 -1.654456602e+00 -1.654456601e+00 3.12 -1.566019972e+00 -1.566019972e+00 3.14 -1.467527590e+00 -1.467527590e+00 3.16 -1.362468311e+00 -1.362468311e+00 3.18 -1.253995107e+00 -1.253995107e+00 3.20 -1.144872326e+00 -1.144872326e+00 3.22 -1.037433546e+00 -1.037433546e+00 3.24 -9.335548840e-01 -9.335548840e-01 3.26 -8.346486814e-01 -8.346486814e-01 3.28 -7.416817366e-01 -7.416817366e-01 3.30 -6.552200262e-01 -6.552200262e-01 3.32 -5.754976823e-01 -5.754976823e-01 3.34 -5.025019421e-01 -5.025019421e-01 3.36 -4.360595628e-01 -4.360595628e-01 3.38 -3.759078678e-01 -3.759078678e-01 3.40 -3.217398997e-01 -3.217398997e-01 3.42 -2.732268180e-01 -2.732268180e-01 3.44 -2.300288187e-01 -2.300288187e-01 3.46 -1.917990201e-01 -1.917990201e-01 3.48 -1.581800400e-01 -1.581800400e-01 3.50 -1.288033155e-01 -1.288033155e-01 3.52 -1.033040254e-01 -1.033040254e-01 3.54 -8.134805987e-02 -8.134805987e-02 3.56 -6.265258502e-02 -6.265258502e-02 3.58 -4.698481351e-02 -4.698481351e-02 3.60 -3.413730902e-02 -3.413730902e-02 3.62 -2.389291381e-02 -2.389291381e-02 3.64 -1.599911215e-02 -1.599911215e-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 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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