# 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 = Cd2Se # 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 2.030753649e+04 0.84 1.757387633e+04 0.86 1.527093226e+04 0.88 1.331368359e+04 0.90 1.163914892e+04 0.92 1.019224343e+04 0.94 8.934079379e+03 0.96 7.841972253e+03 0.98 6.896489786e+03 1.00 6.078151331e+03 1.02 5.370635602e+03 1.04 4.760754413e+03 1.06 4.234845279e+03 1.08 3.777866443e+03 1.10 3.375188909e+03 1.12 3.016137025e+03 1.14 2.695625654e+03 1.16 2.411157474e+03 1.18 2.160149778e+03 1.20 1.939464804e+03 1.22 1.745360558e+03 1.24 1.573758367e+03 1.26 1.420917294e+03 1.28 1.284148934e+03 1.30 1.161831631e+03 1.32 1.052727849e+03 1.34 9.556324428e+02 1.36 8.693812808e+02 1.38 7.928447678e+02 1.40 7.248719861e+02 1.42 6.642711739e+02 1.44 6.098502330e+02 1.46 5.604678571e+02 1.48 5.150939669e+02 1.50 4.729131635e+02 1.52 4.334238039e+02 1.54 3.964102573e+02 1.56 3.617865658e+02 1.58 3.294819370e+02 1.60 2.994203345e+02 1.62 2.715234500e+02 1.64 2.457146473e+02 1.66 2.219214110e+02 1.68 2.000747046e+02 1.70 1.801057139e+02 1.72 1.619430965e+02 1.74 1.455124410e+02 1.76 1.307358243e+02 1.78 1.175294881e+02 1.80 1.058002084e+02 1.82 9.544249986e+01 1.84 8.633795617e+01 1.86 7.835613033e+01 1.88 7.135658026e+01 1.90 6.519251664e+01 1.92 5.971676816e+01 1.94 5.479075160e+01 1.96 5.029629360e+01 1.98 4.614736400e+01 2.00 4.229459410e+01 2.02 3.871638699e+01 2.04 3.540243688e+01 2.06 3.234358009e+01 2.08 2.952980583e+01 2.10 2.695017468e+01 2.12 2.459278014e+01 2.14 2.244473640e+01 2.16 2.049220735e+01 2.18 1.872049174e+01 2.20 1.711418092e+01 2.22 1.565740512e+01 2.24 1.433417655e+01 2.26 1.312882473e+01 2.28 1.202648889e+01 2.30 1.101359905e+01 2.32 1.007824001e+01 2.34 9.210284401e+00 2.36 8.401240337e+00 2.38 7.643897737e+00 2.40 6.932008074e+00 2.42 6.260214763e+00 2.44 5.624201982e+00 2.46 5.020826397e+00 2.48 4.448070529e+00 2.50 3.904797912e+00 2.52 3.390384153e+00 2.54 2.904375442e+00 2.56 2.446309383e+00 2.58 2.015690975e+00 2.60 1.612012259e+00 2.62 1.234757089e+00 2.64 8.833980262e-01 2.66 5.573925852e-01 2.68 2.561796847e-01 2.70 -2.082370072e-02 2.72 -2.742256453e-01 2.74 -5.046621297e-01 2.76 -7.127993922e-01 2.78 -8.993362486e-01 2.80 -1.065005621e+00 2.82 -1.210575733e+00 2.84 -1.336850718e+00 2.86 -1.444670453e+00 2.88 -1.534909792e+00 2.90 -1.608476909e+00 2.92 -1.666310644e+00 2.94 -1.709376967e+00 2.96 -1.738664287e+00 2.98 -1.755177656e+00 3.00 -1.759931784e+00 3.02 -1.753942907e+00 3.04 -1.738219539e+00 3.06 -1.713752255e+00 3.08 -1.681502721e+00 3.10 -1.642392337e+00 3.12 -1.597290969e+00 3.14 -1.547006464e+00 3.16 -1.492275801e+00 3.18 -1.433758913e+00 3.20 -1.372036357e+00 3.22 -1.307611998e+00 3.24 -1.240921666e+00 3.26 -1.172348211e+00 3.28 -1.102242404e+00 3.30 -1.030947717e+00 3.32 -9.588253349e-01 3.34 -8.862744312e-01 3.36 -8.137426014e-01 3.38 -7.417234990e-01 3.40 -6.707431644e-01 3.42 -6.013411430e-01 3.44 -5.340534220e-01 3.46 -4.694000215e-01 3.48 -4.078752836e-01 3.50 -3.499383109e-01 3.52 -2.960026856e-01 3.54 -2.464254916e-01 3.56 -2.014958549e-01 3.58 -1.614233404e-01 3.60 -1.263266947e-01 3.62 -9.622361942e-02 3.64 -7.102251647e-02 3.66 -5.051744515e-02 3.68 -3.438785737e-02 3.70 -2.220495965e-02 3.72 -1.344664728e-02 3.74 -7.522632455e-03 3.76 -3.810303555e-03 3.78 -1.699647210e-03 3.80 -6.421010518e-04 3.82 -1.940748258e-04 3.84 -4.304946183e-05 3.86 -6.107910734e-06 3.88 -4.390371620e-07 3.90 -1.040618597e-08 3.92 -3.348281003e-11 3.94 -1.655746723e-15 3.96 -9.797566048e-25 3.98 -1.417144150e-58 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