# 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 = Cd2S # 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 2.342694448e+04 0.82 2.020559343e+04 0.84 1.749529023e+04 0.86 1.520673189e+04 0.88 1.325390347e+04 0.90 1.156326931e+04 0.92 1.009514057e+04 0.94 8.825444555e+03 0.96 7.730166511e+03 0.98 6.787538604e+03 1.00 5.981000122e+03 1.02 5.293565467e+03 1.04 4.704386890e+03 1.06 4.190901857e+03 1.08 3.735413359e+03 1.10 3.329582452e+03 1.12 2.970005315e+03 1.14 2.653460714e+03 1.16 2.375740896e+03 1.18 2.131568835e+03 1.20 1.915206265e+03 1.22 1.721736687e+03 1.24 1.548287049e+03 1.26 1.393536744e+03 1.28 1.256340039e+03 1.30 1.135321332e+03 1.32 1.028909085e+03 1.34 9.354223301e+02 1.36 8.531659034e+02 1.38 7.804835199e+02 1.40 7.157431504e+02 1.42 6.573142896e+02 1.44 6.036666916e+02 1.46 5.536517853e+02 1.48 5.066965959e+02 1.50 4.626229033e+02 1.52 4.213695848e+02 1.54 3.828874410e+02 1.56 3.471151653e+02 1.58 3.139772739e+02 1.60 2.833871406e+02 1.62 2.552520955e+02 1.64 2.294797515e+02 1.66 2.059835996e+02 1.68 1.846851844e+02 1.70 1.655110036e+02 1.72 1.483846179e+02 1.74 1.332162886e+02 1.76 1.198939666e+02 1.78 1.082784244e+02 1.80 9.820127209e+01 1.82 8.946534725e+01 1.84 8.184960054e+01 1.86 7.512172678e+01 1.88 6.906104615e+01 1.90 6.348897495e+01 1.92 5.829357577e+01 1.94 5.342751353e+01 1.96 4.887766807e+01 1.98 4.463788739e+01 2.00 4.070160803e+01 2.02 3.706138283e+01 2.04 3.370877422e+01 2.06 3.063424394e+01 2.08 2.782705090e+01 2.10 2.527516513e+01 2.12 2.296520153e+01 2.14 2.088238633e+01 2.16 1.901056918e+01 2.18 1.733230013e+01 2.20 1.582899388e+01 2.22 1.448120710e+01 2.24 1.326905016e+01 2.26 1.217274712e+01 2.28 1.117332694e+01 2.30 1.025339376e+01 2.32 9.397869695e+00 2.34 8.594562168e+00 2.36 7.834411503e+00 2.38 7.111350482e+00 2.40 6.421827490e+00 2.42 5.764111027e+00 2.44 5.137491392e+00 2.46 4.541585715e+00 2.48 3.976004646e+00 2.50 3.440330088e+00 2.52 2.934144563e+00 2.54 2.457033024e+00 2.56 2.008578341e+00 2.58 1.588356750e+00 2.60 1.195933310e+00 2.62 8.308575002e-01 2.64 4.926589260e-01 2.66 1.808431682e-01 2.68 -1.051122468e-01 2.70 -3.657614612e-01 2.72 -6.016940623e-01 2.74 -8.135382099e-01 2.76 -1.001963500e+00 2.78 -1.167683481e+00 2.80 -1.311457602e+00 2.82 -1.434092757e+00 2.84 -1.536443835e+00 2.86 -1.619413855e+00 2.88 -1.683953084e+00 2.90 -1.731057243e+00 2.92 -1.761764657e+00 2.94 -1.777152289e+00 2.96 -1.778330558e+00 2.98 -1.766436914e+00 3.00 -1.742628137e+00 3.02 -1.708071417e+00 3.04 -1.663934286e+00 3.06 -1.611373614e+00 3.08 -1.551523936e+00 3.10 -1.485485534e+00 3.12 -1.414312830e+00 3.14 -1.339003819e+00 3.16 -1.260491388e+00 3.18 -1.179637543e+00 3.20 -1.097231560e+00 3.22 -1.013993007e+00 3.24 -9.305802413e-01 3.26 -8.476043427e-01 3.28 -7.656474002e-01 3.30 -6.852826809e-01 3.32 -6.070926961e-01 3.34 -5.316801235e-01 3.36 -4.596668099e-01 3.38 -3.916785360e-01 3.40 -3.283177470e-01 3.42 -2.701308882e-01 3.44 -2.175776647e-01 3.46 -1.710053628e-01 3.48 -1.306269531e-01 3.50 -9.650163683e-02 3.52 -6.851878905e-02 3.54 -4.638781944e-02 3.56 -2.963742409e-02 3.58 -1.762843751e-02 3.60 -9.584678468e-03 3.62 -4.645012591e-03 3.64 -1.936190037e-03 3.66 -6.588587387e-04 3.68 -1.690413769e-04 3.70 -2.879094544e-05 3.72 -2.619097222e-06 3.74 -8.492891157e-08 3.76 -4.207130663e-10 3.78 -3.801456851e-14 3.80 -4.357159148e-23 3.82 -1.877298155e-59 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 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