# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = BrId2 # 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 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 1.781984747e+03 1.18 1.676849001e+03 1.20 1.578956233e+03 1.22 1.487726955e+03 1.24 1.402621708e+03 1.26 1.323152203e+03 1.28 1.248885182e+03 1.30 1.179416743e+03 1.32 1.114382771e+03 1.34 1.053450947e+03 1.36 9.963122664e+02 1.38 9.426917162e+02 1.40 8.923350226e+02 1.42 8.450106299e+02 1.44 8.005022989e+02 1.46 7.586205051e+02 1.48 7.191842307e+02 1.50 6.820292751e+02 1.52 6.470026825e+02 1.54 6.139697456e+02 1.56 5.828000337e+02 1.58 5.533794239e+02 1.60 5.255969062e+02 1.62 4.993475397e+02 1.64 4.745428651e+02 1.66 4.510928343e+02 1.68 4.289133176e+02 1.70 4.079247861e+02 1.72 3.880526995e+02 1.74 3.692283846e+02 1.76 3.513906127e+02 1.78 3.344775617e+02 1.80 3.184349483e+02 1.82 3.032106440e+02 1.84 2.887564093e+02 1.86 2.750281020e+02 1.88 2.619847568e+02 1.90 2.495878212e+02 1.92 2.378034873e+02 1.94 2.265989373e+02 1.96 2.159444564e+02 1.98 2.058111538e+02 2.00 1.961719478e+02 2.02 1.870004574e+02 2.04 1.782736843e+02 2.06 1.699692589e+02 2.08 1.620652755e+02 2.10 1.545399979e+02 2.12 1.473760642e+02 2.14 1.405549377e+02 2.16 1.340605073e+02 2.18 1.278760490e+02 2.20 1.219857643e+02 2.22 1.163746852e+02 2.24 1.110285956e+02 2.26 1.059334729e+02 2.28 1.010770539e+02 2.30 9.644707822e+01 2.32 9.203178452e+01 2.34 8.781999196e+01 2.36 8.380108813e+01 2.38 7.996400259e+01 2.40 7.630033953e+01 2.42 7.280145478e+01 2.44 6.945854506e+01 2.46 6.626390802e+01 2.48 6.321032913e+01 2.50 6.029090145e+01 2.52 5.749922320e+01 2.54 5.482936291e+01 2.56 5.227582173e+01 2.58 4.983349387e+01 2.60 4.749706738e+01 2.62 4.526241853e+01 2.64 4.312591982e+01 2.66 4.108355919e+01 2.68 3.913155350e+01 2.70 3.726631539e+01 2.72 3.548442478e+01 2.74 3.378260500e+01 2.76 3.215770333e+01 2.78 3.060667520e+01 2.80 2.912657181e+01 2.82 2.771451457e+01 2.84 2.636673565e+01 2.86 2.508108570e+01 2.88 2.385584389e+01 2.90 2.268830109e+01 2.92 2.157584025e+01 2.94 2.051592940e+01 2.96 1.950611632e+01 2.98 1.854399095e+01 3.00 1.762723541e+01 3.02 1.675369667e+01 3.04 1.592121483e+01 3.06 1.512770793e+01 3.08 1.437117449e+01 3.10 1.364969669e+01 3.12 1.296144360e+01 3.14 1.230467430e+01 3.16 1.167774050e+01 3.18 1.107899385e+01 3.20 1.050698194e+01 3.22 9.960485518e+00 3.24 9.438222096e+00 3.26 8.939003253e+00 3.28 8.461730471e+00 3.30 8.005389979e+00 3.32 7.569046757e+00 3.34 7.151837893e+00 3.36 6.752965513e+00 3.38 6.371689486e+00 3.40 6.007320127e+00 3.42 5.659211084e+00 3.44 5.326752607e+00 3.46 5.009365316e+00 3.48 4.706494618e+00 3.50 4.417605824e+00 3.52 4.142180047e+00 3.54 3.879710859e+00 3.56 3.629701735e+00 3.58 3.391664217e+00 3.60 3.165116758e+00 3.62 2.949584166e+00 3.64 2.744597570e+00 3.66 2.549694825e+00 3.68 2.364200365e+00 3.70 2.187918143e+00 3.72 2.019932441e+00 3.74 1.860255360e+00 3.76 1.708661512e+00 3.78 1.564714210e+00 3.80 1.427998011e+00 3.82 1.298118795e+00 3.84 1.174703776e+00 3.86 1.057401414e+00 3.88 9.458812243e-01 3.90 8.398334575e-01 3.92 7.389686689e-01 3.94 6.430171530e-01 3.96 5.517282590e-01 3.98 4.648695903e-01 4.00 3.822261002e-01 4.02 3.035990967e-01 4.04 2.288051753e-01 4.06 1.576750977e-01 4.08 9.005263619e-02 4.10 2.579340521e-02 4.12 -3.523629992e-02 4.14 -9.316063859e-02 4.16 -1.480953168e-01 4.18 -2.001486200e-01 4.20 -2.494223750e-01 4.22 -2.961189198e-01 4.24 -3.402336171e-01 4.26 -3.818177898e-01 4.28 -4.209599054e-01 4.30 -4.577447730e-01 4.32 -4.922540466e-01 4.34 -5.245666394e-01 4.36 -5.547590546e-01 4.38 -5.829056420e-01 4.40 -6.090787864e-01 4.42 -6.333490399e-01 4.44 -6.557852054e-01 4.46 -6.764543812e-01 4.48 -6.954219765e-01 4.50 -7.129829159e-01 4.52 -7.289995874e-01 4.54 -7.434425977e-01 4.56 -7.563805206e-01 4.58 -7.678786331e-01 4.60 -7.779990644e-01 4.62 -7.868009451e-01 4.64 -7.943405560e-01 4.66 -8.006714774e-01 4.68 -8.058447380e-01 4.70 -8.099089637e-01 4.72 -8.129105264e-01 4.74 -8.148936920e-01 4.76 -8.159007665e-01 4.78 -8.159722418e-01 4.80 -8.151469382e-01 4.82 -8.134621448e-01 4.84 -8.109537554e-01 4.86 -8.076564016e-01 4.88 -8.036035791e-01 4.90 -7.988277699e-01 4.92 -7.933605563e-01 4.94 -7.872327288e-01 4.96 -7.804743855e-01 4.98 -7.731150228e-01 5.00 -7.651836170e-01 5.02 -7.567086961e-01 5.04 -7.477184024e-01 5.06 -7.382405433e-01 5.08 -7.283026336e-01 5.10 -7.179319265e-01 5.12 -7.071554348e-01 5.14 -6.959999425e-01 5.16 -6.844920068e-01 5.18 -6.726579525e-01 5.20 -6.605238572e-01 5.22 -6.481155302e-01 5.24 -6.354584851e-01 5.26 -6.225779077e-01 5.28 -6.094986187e-01 5.30 -5.962450348e-01 5.32 -5.828411267e-01 5.34 -5.693103771e-01 5.36 -5.556757383e-01 5.38 -5.419595916e-01 5.40 -5.281837084e-01 5.42 -5.143692139e-01 5.44 -5.005365552e-01 5.46 -4.867054730e-01 5.48 -4.728949781e-01 5.50 -4.591233327e-01 5.52 -4.454080372e-01 5.54 -4.317658215e-01 5.56 -4.182126420e-01 5.58 -4.047636830e-01 5.60 -3.914333631e-01 5.62 -3.782353448e-01 5.64 -3.651825488e-01 5.66 -3.522871705e-01 5.68 -3.395606990e-01 5.70 -3.270139386e-01 5.72 -3.146570302e-01 5.74 -3.024994743e-01 5.76 -2.905501532e-01 5.78 -2.788173528e-01 5.80 -2.673087834e-01 5.82 -2.560315983e-01 5.84 -2.449924108e-01 5.86 -2.341973096e-01 5.88 -2.236518705e-01 5.90 -2.133611664e-01 5.92 -2.033297752e-01 5.94 -1.935617844e-01 5.96 -1.840607939e-01 5.98 -1.748299174e-01 6.00 -1.658717808e-01