# 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 = STe2 # 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 2.408076848e+04 0.88 2.100167067e+04 0.90 1.835024677e+04 0.92 1.605144145e+04 0.94 1.406079654e+04 0.96 1.234356683e+04 0.98 1.086313067e+04 1.00 9.584313227e+03 1.02 8.477859777e+03 1.04 7.519613655e+03 1.06 6.687576596e+03 1.08 5.961800686e+03 1.10 5.325852999e+03 1.12 4.767507945e+03 1.14 4.277250029e+03 1.16 3.846427542e+03 1.18 3.466692692e+03 1.20 3.130078134e+03 1.22 2.829475291e+03 1.24 2.558977031e+03 1.26 2.314251032e+03 1.28 2.092631660e+03 1.30 1.892338090e+03 1.32 1.711736727e+03 1.34 1.549233081e+03 1.36 1.403329151e+03 1.38 1.272614142e+03 1.40 1.155728077e+03 1.42 1.051308236e+03 1.44 9.579250906e+02 1.46 8.741158449e+02 1.48 7.985129281e+02 1.50 7.299756652e+02 1.52 6.676385952e+02 1.54 6.108576429e+02 1.56 5.591334723e+02 1.58 5.120410271e+02 1.60 4.691621611e+02 1.62 4.300647470e+02 1.64 3.943242153e+02 1.66 3.615590748e+02 1.68 3.314647589e+02 1.70 3.038282049e+02 1.72 2.785085836e+02 1.74 2.553937949e+02 1.76 2.343661963e+02 1.78 2.152922357e+02 1.80 1.980225217e+02 1.82 1.823941404e+02 1.84 1.682347010e+02 1.86 1.553683008e+02 1.88 1.436231012e+02 1.90 1.328397172e+02 1.92 1.228793238e+02 1.94 1.136305405e+02 1.96 1.050134294e+02 1.98 9.697684962e+01 2.00 8.948751945e+01 2.02 8.251735385e+01 2.04 7.603723341e+01 2.06 7.001635659e+01 2.08 6.442301520e+01 2.10 5.922568897e+01 2.12 5.439436497e+01 2.14 4.990189188e+01 2.16 4.572503014e+01 2.18 4.184477269e+01 2.20 3.824563260e+01 2.22 3.491408213e+01 2.24 3.183691818e+01 2.26 2.900039042e+01 2.28 2.639013736e+01 2.30 2.399143771e+01 2.32 2.178956868e+01 2.34 1.977023323e+01 2.36 1.791999127e+01 2.38 1.622656809e+01 2.40 1.467888283e+01 2.42 1.326671663e+01 2.44 1.198012311e+01 2.46 1.080892610e+01 2.48 9.742593769e+00 2.50 8.770407829e+00 2.52 7.881697355e+00 2.54 7.066086672e+00 2.56 6.313782461e+00 2.58 5.615891898e+00 2.60 4.964740257e+00 2.62 4.354135959e+00 2.64 3.779513380e+00 2.66 3.237884963e+00 2.68 2.727568423e+00 2.70 2.247735585e+00 2.72 1.797927939e+00 2.74 1.377720985e+00 2.76 9.866159580e-01 2.78 6.240653282e-01 2.80 2.895016577e-01 2.82 -1.765853356e-02 2.84 -2.980177229e-01 2.86 -5.522006502e-01 2.88 -7.808575663e-01 2.90 -9.846667687e-01 2.92 -1.164337951e+00 2.94 -1.320614569e+00 2.96 -1.454276195e+00 2.98 -1.566140481e+00 3.00 -1.657065030e+00 3.02 -1.727948707e+00 3.04 -1.779732925e+00 3.06 -1.813401738e+00 3.08 -1.829982150e+00 3.10 -1.830543490e+00 3.12 -1.816196227e+00 3.14 -1.788090088e+00 3.16 -1.747411416e+00 3.18 -1.695379707e+00 3.20 -1.633243288e+00 3.22 -1.562274052e+00 3.24 -1.483761233e+00 3.26 -1.399004193e+00 3.28 -1.309304184e+00 3.30 -1.215955121e+00 3.32 -1.120233368e+00 3.34 -1.023386604e+00 3.36 -9.266218586e-01 3.38 -8.310928227e-01 3.40 -7.378866147e-01 3.42 -6.480101827e-01 3.44 -5.623765977e-01 3.46 -4.817915240e-01 3.48 -4.069402078e-01 3.50 -3.383753792e-01 3.52 -2.765065272e-01 3.54 -2.215910820e-01 3.56 -1.737281332e-01 3.58 -1.328554295e-01 3.60 -9.875053611e-02 3.62 -7.103716991e-02 3.64 -4.919783367e-02 3.66 -3.259386657e-02 3.68 -2.049378362e-02 3.70 -1.211012033e-02 3.72 -6.643739916e-03 3.74 -3.332594969e-03 3.76 -1.499433095e-03 3.78 -5.906001507e-04 3.80 -1.973351917e-04 3.82 -5.356720801e-05 3.84 -1.106519112e-05 3.86 -1.558980499e-06 3.88 -1.238928967e-07 3.90 -3.997863792e-09 3.92 -2.871077697e-11 3.94 -1.297256204e-14 3.96 -1.463534079e-20 3.98 -4.434744475e-34 4.00 -6.537810177e-95 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