# 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 = S2Te # 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 2024-11-27 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 2.247621986e+04 0.88 1.955616186e+04 0.90 1.705735367e+04 0.92 1.490430002e+04 0.94 1.304841581e+04 0.96 1.145263420e+04 0.98 1.008204147e+04 1.00 8.903701384e+03 1.02 7.889145286e+03 1.04 7.013852884e+03 1.06 6.254927059e+03 1.08 5.590779864e+03 1.10 5.003712216e+03 1.12 4.481228431e+03 1.14 4.014879072e+03 1.16 3.598409642e+03 1.18 3.226308703e+03 1.20 2.893417384e+03 1.22 2.595318766e+03 1.24 2.328436303e+03 1.26 2.089987671e+03 1.28 1.877847131e+03 1.30 1.690022292e+03 1.32 1.524313336e+03 1.34 1.378363341e+03 1.36 1.249821924e+03 1.38 1.136514610e+03 1.40 1.036537352e+03 1.42 9.481608431e+02 1.44 8.696292423e+02 1.46 7.991375270e+02 1.48 7.350036197e+02 1.50 6.758864113e+02 1.52 6.209147889e+02 1.54 5.696373245e+02 1.56 5.218483033e+02 1.58 4.774243753e+02 1.60 4.362451610e+02 1.62 3.981747421e+02 1.64 3.630650221e+02 1.66 3.307653311e+02 1.68 3.011336732e+02 1.70 2.740444654e+02 1.72 2.493862788e+02 1.74 2.270487862e+02 1.76 2.069089643e+02 1.78 1.888253450e+02 1.80 1.726373762e+02 1.82 1.581664377e+02 1.84 1.452185168e+02 1.86 1.335893104e+02 1.88 1.230723500e+02 1.90 1.134704254e+02 1.92 1.046095377e+02 1.94 9.635288957e+01 1.96 8.860985704e+01 1.98 8.133338869e+01 2.00 7.450451404e+01 2.02 6.811412514e+01 2.04 6.215369462e+01 2.06 5.661356002e+01 2.08 5.148276248e+01 2.10 4.674890813e+01 2.12 4.239803782e+01 2.14 3.841451418e+01 2.16 3.478093343e+01 2.18 3.147807513e+01 2.20 2.848490153e+01 2.22 2.577864032e+01 2.24 2.333497325e+01 2.26 2.112837835e+01 2.28 1.913267351e+01 2.30 1.732178643e+01 2.32 1.567076580e+01 2.34 1.415695533e+01 2.36 1.276114609e+01 2.38 1.146838774e+01 2.40 1.026807521e+01 2.42 9.153099094e+00 2.44 8.118303980e+00 2.46 7.159052787e+00 2.48 6.270596704e+00 2.50 5.448104298e+00 2.52 4.686807055e+00 2.54 3.982104439e+00 2.56 3.329672175e+00 2.58 2.725579812e+00 2.60 2.166404596e+00 2.62 1.649320390e+00 2.64 1.172133240e+00 2.66 7.332376733e-01 2.68 3.314827827e-01 2.70 -3.402759122e-02 2.72 -3.641362853e-01 2.74 -6.597606393e-01 2.76 -9.219214782e-01 2.78 -1.151721701e+00 2.80 -1.350331694e+00 2.82 -1.518988735e+00 2.84 -1.658999296e+00 2.86 -1.771740691e+00 2.88 -1.858661758e+00 2.90 -1.921281973e+00 2.92 -1.961189928e+00 2.94 -1.980039715e+00 2.96 -1.979545772e+00 2.98 -1.961475811e+00 3.00 -1.927641812e+00 3.02 -1.879888722e+00 3.04 -1.820080985e+00 3.06 -1.750086345e+00 3.08 -1.671757542e+00 3.10 -1.586911481e+00 3.12 -1.497306239e+00 3.14 -1.404616234e+00 3.16 -1.310406063e+00 3.18 -1.216103848e+00 3.20 -1.122975164e+00 3.22 -1.032099101e+00 3.24 -9.443483837e-01 3.26 -8.603759919e-01 3.28 -7.806111107e-01 3.30 -7.052674294e-01 3.32 -6.343665364e-01 3.34 -5.677780215e-01 3.36 -5.052754977e-01 3.38 -4.466037870e-01 3.40 -3.915472670e-01 3.42 -3.399844154e-01 3.44 -2.919122738e-01 3.46 -2.474312573e-01 3.48 -2.066967797e-01 3.50 -1.698613502e-01 3.52 -1.370323796e-01 3.54 -1.082522225e-01 3.56 -8.349043672e-02 3.58 -6.264000198e-02 3.60 -4.551597062e-02 3.62 -3.185720879e-02 3.64 -2.133214951e-02 3.66 -1.354945974e-02 3.68 -8.074295329e-03 3.70 -4.450257893e-03 3.72 -2.226155887e-03 3.74 -9.851749198e-04 3.76 -3.722769450e-04 3.78 -1.141935661e-04 3.80 -2.638479951e-05 3.82 -4.091308983e-06 3.84 -3.527735452e-07 3.86 -1.217996782e-08 3.88 -8.972219576e-11 3.90 -3.551824778e-14 3.92 -1.840819102e-20 3.94 -5.519548622e-36 3.96 -1.660432168e-137 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 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