# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Ko-W-S-Hur-J-Hwang-J-Y-Chun-Y-B--Cu-Ni-Ti # implementation = 2024--Ko-W-S--Cu-Ni-Ti--LAMMPS--ipr1 # composition = CuTi2 # 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 2026-08-31 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 4.017364231e+02 0.92 3.776846446e+02 0.94 3.549855442e+02 0.96 3.335657515e+02 0.98 3.133557762e+02 1.00 2.942898062e+02 1.02 2.763055172e+02 1.04 2.593438916e+02 1.06 2.433490457e+02 1.08 2.282680677e+02 1.10 2.140508624e+02 1.12 2.006500040e+02 1.14 1.880205978e+02 1.16 1.761201470e+02 1.18 1.649084279e+02 1.20 1.543473710e+02 1.22 1.444009480e+02 1.24 1.350350648e+02 1.26 1.262174603e+02 1.28 1.179176097e+02 1.30 1.101066335e+02 1.32 1.027572109e+02 1.34 9.584349782e+01 1.36 8.934104872e+01 1.38 8.322674302e+01 1.40 7.747871504e+01 1.42 7.207628770e+01 1.44 6.699990947e+01 1.46 6.223109482e+01 1.48 5.775236766e+01 1.50 5.354720763e+01 1.52 4.959999943e+01 1.54 4.589598456e+01 1.56 4.242121564e+01 1.58 3.916251324e+01 1.60 3.610742478e+01 1.62 3.324418568e+01 1.64 3.056168258e+01 1.66 2.804941836e+01 1.68 2.569747915e+01 1.70 2.349650295e+01 1.72 2.143764992e+01 1.74 1.951257435e+01 1.76 1.771339791e+01 1.78 1.603268445e+01 1.80 1.446341614e+01 1.82 1.299897073e+01 1.84 1.163310018e+01 1.86 1.035991034e+01 1.88 9.173841635e+00 1.90 8.069650957e+00 1.92 7.042394344e+00 1.94 6.087410652e+00 1.96 5.200306112e+00 1.98 4.376939669e+00 2.00 3.613409109e+00 2.02 2.906037955e+00 2.04 2.251363014e+00 2.06 1.646122618e+00 2.08 1.087245495e+00 2.10 5.718401936e-01 2.12 9.718511529e-02 2.14 -3.392809496e-01 2.16 -7.399677918e-01 2.18 -1.107142253e+00 2.20 -1.442936274e+00 2.22 -1.749354521e+00 2.24 -2.028281586e+00 2.26 -2.281488853e+00 2.28 -2.510640986e+00 2.30 -2.717302082e+00 2.32 -2.902941539e+00 2.34 -3.068939593e+00 2.36 -3.216592608e+00 2.38 -3.347118094e+00 2.40 -3.461659477e+00 2.42 -3.561290644e+00 2.44 -3.647020270e+00 2.46 -3.719714991e+00 2.48 -3.774068365e+00 2.50 -3.800030937e+00 2.52 -3.838911000e+00 2.54 -3.868110745e+00 2.56 -3.888337578e+00 2.58 -3.900258508e+00 2.60 -3.904502903e+00 2.62 -3.901665052e+00 2.64 -3.892306567e+00 2.66 -3.876958588e+00 2.68 -3.856123816e+00 2.70 -3.830278359e+00 2.72 -3.799873401e+00 2.74 -3.765336679e+00 2.76 -3.727073791e+00 2.78 -3.685469321e+00 2.80 -3.640887794e+00 2.82 -3.593674480e+00 2.84 -3.544156037e+00 2.86 -3.492641028e+00 2.88 -3.439420321e+00 2.90 -3.384767385e+00 2.92 -3.328938521e+00 2.94 -3.272173032e+00 2.96 -3.214693366e+00 2.98 -3.156705261e+00 3.00 -3.098397899e+00 3.02 -3.038117855e+00 3.04 -2.954826707e+00 3.06 -2.846523783e+00 3.08 -2.793008391e+00 3.10 -2.740724808e+00 3.12 -2.688746109e+00 3.14 -2.637139680e+00 3.16 -2.585962603e+00 3.18 -2.535262699e+00 3.20 -2.485079565e+00 3.22 -2.435445575e+00 3.24 -2.386386852e+00 3.26 -2.337924172e+00 3.28 -2.290073818e+00 3.30 -2.242848348e+00 3.32 -2.196257294e+00 3.34 -2.150307771e+00 3.36 -2.105005004e+00 3.38 -2.060352774e+00 3.40 -2.016353776e+00 3.42 -1.973009911e+00 3.44 -1.930322497e+00 3.46 -1.888292431e+00 3.48 -1.846920286e+00 3.50 -1.806206375e+00 3.52 -1.766150767e+00 3.54 -1.726753286e+00 3.56 -1.688013488e+00 3.58 -1.649930627e+00 3.60 -1.612503610e+00 3.62 -1.575730965e+00 3.64 -1.539610794e+00 3.66 -1.504140751e+00 3.68 -1.469318013e+00 3.70 -1.435139273e+00 3.72 -1.401600728e+00 3.74 -1.368698091e+00 3.76 -1.336426598e+00 3.78 -1.304781027e+00 3.80 -1.273755724e+00 3.82 -1.243344632e+00 3.84 -1.213541314e+00 3.86 -1.184338996e+00 3.88 -1.155730590e+00 3.90 -1.127708732e+00 3.92 -1.100265813e+00 3.94 -1.073394009e+00 3.96 -1.047085310e+00 3.98 -1.021331548e+00 4.00 -9.961244220e-01 4.02 -9.714555247e-01 4.04 -9.473163613e-01 4.06 -9.236983721e-01 4.08 -9.005929511e-01 4.10 -8.779914631e-01 4.12 -8.558852598e-01 4.14 -8.342656948e-01 4.16 -8.131241362e-01 4.18 -7.924519793e-01 4.20 -7.722406571e-01 4.22 -7.524816508e-01 4.24 -7.331664986e-01 4.26 -7.139110475e-01 4.28 -6.873427016e-01 4.30 -6.347628320e-01 4.32 -5.545947237e-01 4.34 -5.241071527e-01 4.36 -5.129966445e-01 4.38 -5.020995844e-01 4.40 -4.914121487e-01 4.42 -4.809305725e-01 4.44 -4.706511505e-01 4.46 -4.605702374e-01 4.48 -4.506842481e-01 4.50 -4.409896578e-01 4.52 -4.314830020e-01 4.54 -4.221608760e-01 4.56 -4.130199348e-01 4.58 -4.040568928e-01 4.60 -3.952685228e-01 4.62 -3.866516559e-01 4.64 -3.782031804e-01 4.66 -3.699200415e-01 4.68 -3.617992399e-01 4.70 -3.538378317e-01 4.72 -3.460329267e-01 4.74 -3.383816883e-01 4.76 -3.308813321e-01 4.78 -3.235291248e-01 4.80 -3.163223840e-01 4.82 -3.092584762e-01 4.84 -3.023348168e-01 4.86 -2.955488685e-01 4.88 -2.888981404e-01 4.90 -2.823801875e-01 4.92 -2.754278395e-01 4.94 -2.609252917e-01 4.96 -2.199956463e-01 4.98 -1.246936504e-01 5.00 -8.973415970e-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