# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Dickel-D-E-Baskes-M-I-Aslam-I-Barrett-C-D--Mg-Al-Zn # implementation = 2018--Dickel-D-E--Mg-Al-Zn--LAMMPS--ipr1 # composition = MgZn2 # 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 3.062219102e+02 1.06 2.830156938e+02 1.08 2.617837019e+02 1.10 2.423394491e+02 1.12 2.245159109e+02 1.14 2.081632798e+02 1.16 1.931470096e+02 1.18 1.793461027e+02 1.20 1.666516110e+02 1.22 1.549653177e+02 1.24 1.441985792e+02 1.26 1.342713024e+02 1.28 1.251110431e+02 1.30 1.166522076e+02 1.32 1.088353461e+02 1.34 1.016065246e+02 1.36 9.491677146e+01 1.38 8.877711057e+01 1.40 8.339758651e+01 1.42 7.852256985e+01 1.44 7.394040750e+01 1.46 6.945346168e+01 1.48 6.491544350e+01 1.50 6.037093576e+01 1.52 5.587346539e+01 1.54 5.147514006e+01 1.56 4.722211665e+01 1.58 4.315228389e+01 1.60 3.929443858e+01 1.62 3.566843522e+01 1.64 3.228592752e+01 1.66 2.915143918e+01 1.68 2.626357163e+01 1.70 2.361622609e+01 1.72 2.119975316e+01 1.74 1.900198379e+01 1.76 1.700911433e+01 1.78 1.520644034e+01 1.80 1.357894279e+01 1.82 1.211174005e+01 1.84 1.079042197e+01 1.86 9.601284351e+00 1.88 8.531482145e+00 1.90 7.569117549e+00 1.92 6.703278399e+00 1.94 5.924038817e+00 1.96 5.222433141e+00 1.98 4.590410964e+00 2.00 4.020780475e+00 2.02 3.507144669e+00 2.04 3.043834747e+00 2.06 2.625843045e+00 2.08 2.248756114e+00 2.10 1.908652554e+00 2.12 1.601986713e+00 2.14 1.325542805e+00 2.16 1.076405536e+00 2.18 8.519334210e-01 2.20 6.497346125e-01 2.22 4.676448916e-01 2.24 3.037076713e-01 2.26 1.561557410e-01 2.28 2.339464046e-02 2.30 -9.601255495e-02 2.32 -2.033591226e-01 2.34 -2.998074250e-01 2.36 -3.864005529e-01 2.38 -4.640730141e-01 2.40 -5.336605204e-01 2.42 -5.959089810e-01 2.44 -6.514827445e-01 2.46 -7.009721773e-01 2.48 -7.449006144e-01 2.50 -7.837307545e-01 2.52 -8.178706429e-01 2.54 -8.476836937e-01 2.56 -8.735034047e-01 2.58 -8.956384777e-01 2.60 -9.143748659e-01 2.62 -9.299776227e-01 2.64 -9.426925800e-01 2.66 -9.527478777e-01 2.68 -9.603553536e-01 2.70 -9.657118121e-01 2.72 -9.690001794e-01 2.74 -9.703905585e-01 2.76 -9.700411922e-01 2.78 -9.680993440e-01 2.80 -9.647021031e-01 2.82 -9.599771230e-01 2.84 -9.540432966e-01 2.86 -9.470113778e-01 2.88 -9.389845503e-01 2.90 -9.300589525e-01 2.92 -9.203241588e-01 2.94 -9.098636251e-01 2.96 -8.987550975e-01 2.98 -8.870709916e-01 3.00 -8.748787422e-01 3.02 -8.622411269e-01 3.04 -8.492165668e-01 3.06 -8.358594040e-01 3.08 -8.222201609e-01 3.10 -8.083457802e-01 3.12 -7.942798484e-01 3.14 -7.800628045e-01 3.16 -7.657321344e-01 3.18 -7.513225520e-01 3.20 -7.368661693e-01 3.22 -7.223926548e-01 3.24 -7.079293820e-01 3.26 -6.935015691e-01 3.28 -6.791324090e-01 3.30 -6.648431926e-01 3.32 -6.506534236e-01 3.34 -6.365809268e-01 3.36 -6.226419505e-01 3.38 -6.088512619e-01 3.40 -5.952222379e-01 3.42 -5.817669502e-01 3.44 -5.684962458e-01 3.46 -5.554198225e-01 3.48 -5.425463009e-01 3.50 -5.298832918e-01 3.52 -5.174374600e-01 3.54 -5.052145846e-01 3.56 -4.932196162e-01 3.58 -4.814567309e-01 3.60 -4.699293807e-01 3.62 -4.586403424e-01 3.64 -4.475917627e-01 3.66 -4.367852013e-01 3.68 -4.262216721e-01 3.70 -4.159016812e-01 3.72 -4.058252637e-01 3.74 -3.959920182e-01 3.76 -3.864011392e-01 3.78 -3.770514480e-01 3.80 -3.679414219e-01 3.82 -3.590692217e-01 3.84 -3.504327176e-01 3.86 -3.420295140e-01 3.88 -3.338569725e-01 3.90 -3.259122340e-01 3.92 -3.181922389e-01 3.94 -3.106937474e-01 3.96 -3.034133572e-01 3.98 -2.963475209e-01 4.00 -2.894925628e-01 4.02 -2.828446936e-01 4.04 -2.764000254e-01 4.06 -2.701545849e-01 4.08 -2.641043266e-01 4.10 -2.582451441e-01 4.12 -2.525728822e-01 4.14 -2.470833469e-01 4.16 -2.417723151e-01 4.18 -2.366355445e-01 4.20 -2.316687817e-01 4.22 -2.268677705e-01 4.24 -2.222282592e-01 4.26 -2.177460079e-01 4.28 -2.134167946e-01 4.30 -2.092364218e-01 4.32 -2.052007215e-01 4.34 -2.013055608e-01 4.36 -1.975468462e-01 4.38 -1.939205287e-01 4.40 -1.904226071e-01 4.42 -1.870491320e-01 4.44 -1.837962094e-01 4.46 -1.806600030e-01 4.48 -1.776367379e-01 4.50 -1.747227024e-01 4.52 -1.719142503e-01 4.54 -1.692078033e-01 4.56 -1.665998519e-01 4.58 -1.640869578e-01 4.60 -1.616657545e-01 4.62 -1.593329489e-01 4.64 -1.570853215e-01 4.66 -1.549197278e-01 4.68 -1.528330987e-01 4.70 -1.508224404e-01 4.72 -1.488848351e-01 4.74 -1.470174410e-01 4.76 -1.452174921e-01 4.78 -1.434822980e-01 4.80 -1.418092440e-01 4.82 -1.401957900e-01 4.84 -1.386394705e-01 4.86 -1.371378941e-01 4.88 -1.356887421e-01 4.90 -1.342897684e-01 4.92 -1.329387984e-01 4.94 -1.316337279e-01 4.96 -1.303725225e-01 4.98 -1.291532158e-01 5.00 -1.279739093e-01 5.02 -1.268327702e-01 5.04 -1.257280310e-01 5.06 -1.246579877e-01 5.08 -1.236209987e-01 5.10 -1.226154837e-01 5.12 -1.216722372e-01 5.14 -1.229470301e-01 5.16 -1.348813723e-01 5.18 -1.362192388e-01 5.20 3.040601280e-02 5.22 3.170760433e-02 5.24 3.294908698e-02 5.26 3.413246223e-02 5.28 3.525968109e-02 5.30 3.633264442e-02 5.32 3.735320319e-02 5.34 3.832315890e-02 5.36 3.924426400e-02 5.38 4.011822234e-02 5.40 4.094668974e-02 5.42 4.173127452e-02 5.44 4.247353814e-02 5.46 4.317499583e-02 5.48 4.383711732e-02 5.50 4.446132754e-02 5.52 4.504900735e-02 5.54 4.560149440e-02 5.56 4.612008388e-02 5.58 4.660602941e-02 5.60 4.706054385e-02 5.62 4.748480022e-02 5.64 4.787993260e-02 5.66 4.824703701e-02 5.68 4.858717236e-02 5.70 4.890136138e-02 5.72 4.919059155e-02 5.74 4.945581604e-02 5.76 4.969795467e-02 5.78 4.991789486e-02 5.80 5.011649253e-02 5.82 5.029457310e-02 5.84 5.045293239e-02 5.86 5.059233754e-02 5.88 5.071352794e-02 5.90 5.081721615e-02 5.92 5.067960936e-02 5.94 4.745853467e-02 5.96 3.469839063e-02 5.98 1.097067532e-02 6.00 -9.903537472e-23