# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = N2Ti # 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 2024-11-27 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 2.810317725e+02 0.92 2.544261591e+02 0.94 2.303152583e+02 0.96 2.085297189e+02 0.98 1.888881082e+02 1.00 1.712063027e+02 1.02 1.553038905e+02 1.04 1.410083757e+02 1.06 1.281577679e+02 1.08 1.166020106e+02 1.10 1.062035787e+02 1.12 9.683750016e+01 1.14 8.839098899e+01 1.16 8.076282421e+01 1.18 7.386257986e+01 1.20 6.760977690e+01 1.22 6.193300715e+01 1.24 5.676906802e+01 1.26 5.206212926e+01 1.28 4.776294717e+01 1.30 4.382813673e+01 1.32 4.021950310e+01 1.34 3.690343536e+01 1.36 3.385036081e+01 1.38 3.103425609e+01 1.40 2.843221270e+01 1.42 2.602405221e+01 1.44 2.379198643e+01 1.46 2.172031904e+01 1.48 1.979518385e+01 1.50 1.800431567e+01 1.52 1.633685052e+01 1.54 1.478315121e+01 1.56 1.333465548e+01 1.58 1.198374392e+01 1.60 1.072362489e+01 1.62 9.548234439e+00 1.64 8.452149164e+00 1.66 7.430510118e+00 1.68 6.478956022e+00 1.70 5.593527750e+00 1.72 4.770506122e+00 1.74 4.006353910e+00 1.76 3.297706983e+00 1.78 2.641366689e+00 1.80 2.034292648e+00 1.82 1.473595888e+00 1.84 9.565323156e-01 1.86 4.804964584e-01 1.88 4.301546794e-02 1.90 -3.582566378e-01 1.92 -7.255445170e-01 1.94 -1.060956844e+00 1.96 -1.366491450e+00 1.98 -1.644040280e+00 2.00 -1.895394176e+00 2.02 -2.122247484e+00 2.04 -2.326202499e+00 2.06 -2.508773747e+00 2.08 -2.671392105e+00 2.10 -2.815408775e+00 2.12 -2.942099105e+00 2.14 -3.052666257e+00 2.16 -3.148244741e+00 2.18 -3.229903802e+00 2.20 -3.298650672e+00 2.22 -3.355433689e+00 2.24 -3.401145284e+00 2.26 -3.436624846e+00 2.28 -3.462661454e+00 2.30 -3.479996501e+00 2.32 -3.489326192e+00 2.34 -3.491303936e+00 2.36 -3.486542627e+00 2.38 -3.475616816e+00 2.40 -3.459064791e+00 2.42 -3.437390545e+00 2.44 -3.411065666e+00 2.46 -3.380531120e+00 2.48 -3.346198959e+00 2.50 -3.308453943e+00 2.52 -3.267655070e+00 2.54 -3.224137050e+00 2.56 -3.178211684e+00 2.58 -3.130169186e+00 2.60 -3.080279434e+00 2.62 -3.028793152e+00 2.64 -2.975943038e+00 2.66 -2.921944826e+00 2.68 -2.866998297e+00 2.70 -2.811288235e+00 2.72 -2.754985328e+00 2.74 -2.698247028e+00 2.76 -2.641218362e+00 2.78 -2.584032692e+00 2.80 -2.526812445e+00 2.82 -2.469669794e+00 2.84 -2.412707308e+00 2.86 -2.356018559e+00 2.88 -2.299688704e+00 2.90 -2.243795024e+00 2.92 -2.188407442e+00 2.94 -2.133589007e+00 2.96 -2.079396350e+00 2.98 -2.025880118e+00 3.00 -1.973085376e+00 3.02 -1.921044094e+00 3.04 -1.869689206e+00 3.06 -1.819001895e+00 3.08 -1.769434220e+00 3.10 -1.720748094e+00 3.12 -1.672956875e+00 3.14 -1.626076124e+00 3.16 -1.580118326e+00 3.18 -1.535093125e+00 3.20 -1.491007542e+00 3.22 -1.447866187e+00 3.24 -1.405671448e+00 3.26 -1.364423676e+00 3.28 -1.324121357e+00 3.30 -1.284761268e+00 3.32 -1.246338629e+00 3.34 -1.208847243e+00 3.36 -1.172279629e+00 3.38 -1.136627139e+00 3.40 -1.101880079e+00 3.42 -1.068027810e+00 3.44 -1.035058852e+00 3.46 -1.002960974e+00 3.48 -9.717212806e-01 3.50 -9.413262951e-01 3.52 -9.117620311e-01 3.54 -8.830140633e-01 3.56 -8.550675917e-01 3.58 -8.279075015e-01 3.60 -8.015184179e-01 3.62 -7.758847579e-01 3.64 -7.509907768e-01 3.66 -7.268206118e-01 3.68 -7.033583226e-01 3.70 -6.805879273e-01 3.72 -6.584934371e-01 3.74 -6.370588866e-01 3.76 -6.162683621e-01 3.78 -5.961060278e-01 3.80 -5.765561486e-01 3.82 -5.576031119e-01 3.84 -5.392314464e-01 3.86 -5.214258395e-01 3.88 -5.041711529e-01 3.90 -4.874524362e-01 3.92 -4.712549397e-01 3.94 -4.555641246e-01 3.96 -4.403656728e-01 3.98 -4.256454955e-01 4.00 -4.113897396e-01 4.02 -3.975847945e-01 4.04 -3.842172964e-01 4.06 -3.712741331e-01 4.08 -3.587424468e-01 4.10 -3.466096367e-01 4.12 -3.348633609e-01 4.14 -3.234915374e-01 4.16 -3.124823443e-01 4.18 -3.018242203e-01 4.20 -2.915058635e-01 4.22 -2.815162309e-01 4.24 -2.718445363e-01 4.26 -2.625209136e-01 4.28 -2.543263911e-01 4.30 -2.492365986e-01 4.32 -2.473704643e-01 4.34 -2.404991987e-01 4.36 -2.318811481e-01 4.38 -2.235448593e-01 4.40 -2.154799019e-01 4.42 -2.076761542e-01 4.44 -2.001237960e-01 4.46 -1.928133001e-01 4.48 -1.857354255e-01 4.50 -1.788812094e-01 4.52 -1.722419599e-01 4.54 -1.658092485e-01 4.56 -1.595749034e-01 4.58 -1.535310018e-01 4.60 -1.476698633e-01 4.62 -1.419840430e-01 4.64 -1.364663248e-01 4.66 -1.311097147e-01 4.68 -1.259074348e-01 4.70 -1.208529165e-01 4.72 -1.159397950e-01 4.74 -1.111619029e-01 4.76 -1.065132649e-01 4.78 -1.019880919e-01 4.80 -9.758077563e-02 4.82 -9.328588364e-02 4.84 -8.909815419e-02 4.86 -8.501249140e-02 4.88 -8.102396070e-02 4.90 -7.712778439e-02 4.92 -7.413746284e-02 4.94 -8.213555383e-02 4.96 -1.177945025e-01 4.98 -1.389330388e-01 5.00 -3.059387623e-22 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