# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Maisel-S-B-Ko-W-S-Zhang-J-L-et-al--V-Ni-Ti # implementation = 2017--Maisel-S-B--V-Ni-Ti--LAMMPS--ipr1 # composition = TiV2 # 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 2.015088362e+02 0.92 1.911960005e+02 0.94 1.813604859e+02 0.96 1.719813791e+02 0.98 1.630386533e+02 1.00 1.545131318e+02 1.02 1.463864522e+02 1.04 1.386410333e+02 1.06 1.312600420e+02 1.08 1.242273627e+02 1.10 1.175275673e+02 1.12 1.111458865e+02 1.14 1.050681823e+02 1.16 9.928092176e+01 1.18 9.377115167e+01 1.20 8.852647428e+01 1.22 8.353502409e+01 1.24 7.878544550e+01 1.26 7.426687146e+01 1.28 6.996890298e+01 1.30 6.588158942e+01 1.32 6.199540969e+01 1.34 5.830125411e+01 1.36 5.479040719e+01 1.38 5.145453089e+01 1.40 4.828564879e+01 1.42 4.527613080e+01 1.44 4.241867851e+01 1.46 3.970631119e+01 1.48 3.713235232e+01 1.50 3.469041675e+01 1.52 3.237439830e+01 1.54 3.017845798e+01 1.56 2.809701262e+01 1.58 2.612472400e+01 1.60 2.425648845e+01 1.62 2.248742687e+01 1.64 2.081287519e+01 1.66 1.922837515e+01 1.68 1.772966560e+01 1.70 1.631267404e+01 1.72 1.497350859e+01 1.74 1.370845026e+01 1.76 1.251394556e+01 1.78 1.138659942e+01 1.80 1.032316841e+01 1.82 9.320554224e+00 1.84 8.375797486e+00 1.86 7.486071760e+00 1.88 6.648677844e+00 1.90 5.861038303e+00 1.92 5.120692231e+00 1.94 4.425290217e+00 1.96 3.772589555e+00 1.98 3.160449626e+00 2.00 2.586827484e+00 2.02 2.049773641e+00 2.04 1.547428009e+00 2.06 1.078016024e+00 2.08 6.398449371e-01 2.10 2.313002448e-01 2.12 -1.491577101e-01 2.14 -5.029970060e-01 2.16 -8.316172721e-01 2.18 -1.136352699e+00 2.20 -1.418474882e+00 2.22 -1.679195590e+00 2.24 -1.919669398e+00 2.26 -2.140996209e+00 2.28 -2.344223678e+00 2.30 -2.530349518e+00 2.32 -2.700323732e+00 2.34 -2.855050730e+00 2.36 -2.995391365e+00 2.38 -3.122164893e+00 2.40 -3.236150828e+00 2.42 -3.338090744e+00 2.44 -3.428689979e+00 2.46 -3.508619328e+00 2.48 -3.578519551e+00 2.50 -3.638998879e+00 2.52 -3.690618442e+00 2.54 -3.733935599e+00 2.56 -3.769470419e+00 2.58 -3.797716860e+00 2.60 -3.819143979e+00 2.62 -3.834197082e+00 2.64 -3.843298841e+00 2.66 -3.846850344e+00 2.68 -3.845232114e+00 2.70 -3.838805074e+00 2.72 -3.827911477e+00 2.74 -3.812875789e+00 2.76 -3.794005539e+00 2.78 -3.771592128e+00 2.80 -3.745911602e+00 2.82 -3.717225395e+00 2.84 -3.685781035e+00 2.86 -3.651812820e+00 2.88 -3.615542468e+00 2.90 -3.577179729e+00 2.92 -3.536922981e+00 2.94 -3.494959791e+00 2.96 -3.451467458e+00 2.98 -3.406613524e+00 3.00 -3.360556273e+00 3.02 -3.313438797e+00 3.04 -3.265325304e+00 3.06 -3.216327555e+00 3.08 -3.166879114e+00 3.10 -3.116899151e+00 3.12 -3.066495620e+00 3.14 -3.015774093e+00 3.16 -2.964834120e+00 3.18 -2.913769566e+00 3.20 -2.862668922e+00 3.22 -2.811615606e+00 3.24 -2.760688260e+00 3.26 -2.709961018e+00 3.28 -2.659503776e+00 3.30 -2.609382441e+00 3.32 -2.559659172e+00 3.34 -2.510392609e+00 3.36 -2.461638092e+00 3.38 -2.413447861e+00 3.40 -2.365871253e+00 3.42 -2.318954883e+00 3.44 -2.272742807e+00 3.46 -2.227276678e+00 3.48 -2.182595886e+00 3.50 -2.138737677e+00 3.52 -2.095737259e+00 3.54 -2.053627889e+00 3.56 -2.012440935e+00 3.58 -1.972205921e+00 3.60 -1.932950539e+00 3.62 -1.894700637e+00 3.64 -1.857480180e+00 3.66 -1.821311167e+00 3.68 -1.786213523e+00 3.70 -1.752204946e+00 3.72 -1.719300715e+00 3.74 -1.687513454e+00 3.76 -1.656852860e+00 3.78 -1.627325378e+00 3.80 -1.598933849e+00 3.82 -1.571677114e+00 3.84 -1.545549594e+00 3.86 -1.520540849e+00 3.88 -1.496635137e+00 3.90 -1.473810973e+00 3.92 -1.452040732e+00 3.94 -1.431290293e+00 3.96 -1.411518766e+00 3.98 -1.392678330e+00 4.00 -1.374714196e+00 4.02 -1.357564741e+00 4.04 -1.341161819e+00 4.06 -1.325431287e+00 4.08 -1.310293738e+00 4.10 -1.295665467e+00 4.12 -1.281459632e+00 4.14 -1.267587624e+00 4.16 -1.253960575e+00 4.18 -1.240490988e+00 4.20 -1.227094414e+00 4.22 -1.213691122e+00 4.24 -1.200207682e+00 4.26 -1.186313156e+00 4.28 -1.166670198e+00 4.30 -1.127407898e+00 4.32 -1.066364280e+00 4.34 -1.040485086e+00 4.36 -1.028370608e+00 4.38 -1.015839220e+00 4.40 -1.002899815e+00 4.42 -9.895703779e-01 4.44 -9.758769089e-01 4.46 -9.618521795e-01 4.48 -9.475344002e-01 4.50 -9.329658479e-01 4.52 -9.181915064e-01 4.54 -9.032577715e-01 4.56 -8.882112558e-01 4.58 -8.730977272e-01 4.60 -8.579611988e-01 4.62 -8.428431851e-01 4.64 -8.277821274e-01 4.66 -8.128129829e-01 4.68 -7.979669710e-01 4.70 -7.832714599e-01 4.72 -7.687499757e-01 4.74 -7.544223162e-01 4.76 -7.403047455e-01 4.78 -7.264102507e-01 4.80 -7.127488412e-01 4.82 -6.993278707e-01 4.84 -6.861523689e-01 4.86 -6.732253683e-01 4.88 -6.605482152e-01 4.90 -6.481208601e-01 4.92 -6.342418680e-01 4.94 -5.975380271e-01 4.96 -4.852410995e-01 4.98 -2.462260483e-01 5.00 -8.906877097e-23 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