# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Ti2Zr # 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 1.222599452e+02 0.92 1.168158805e+02 0.94 1.115803350e+02 0.96 1.065459106e+02 0.98 1.017054613e+02 1.00 9.705208424e+01 1.02 9.257911187e+01 1.04 8.828010402e+01 1.06 8.414884037e+01 1.08 8.017931308e+01 1.10 7.636571974e+01 1.12 7.270245648e+01 1.14 6.918411138e+01 1.16 6.580545806e+01 1.18 6.256144943e+01 1.20 5.944721177e+01 1.22 5.645803889e+01 1.24 5.358938652e+01 1.26 5.083686695e+01 1.28 4.819624371e+01 1.30 4.566342657e+01 1.32 4.323446660e+01 1.34 4.090555146e+01 1.36 3.867300081e+01 1.38 3.653326185e+01 1.40 3.448290511e+01 1.42 3.251862024e+01 1.44 3.063721203e+01 1.46 2.883559657e+01 1.48 2.711079744e+01 1.50 2.545994215e+01 1.52 2.388025862e+01 1.54 2.236907180e+01 1.56 2.092380036e+01 1.58 1.954195326e+01 1.60 1.822112663e+01 1.62 1.695900133e+01 1.64 1.575334006e+01 1.66 1.460198460e+01 1.68 1.350285311e+01 1.70 1.245393752e+01 1.72 1.145330105e+01 1.74 1.049907574e+01 1.76 9.589460126e+00 1.78 8.722716987e+00 1.80 7.897171125e+00 1.82 7.111207262e+00 1.84 6.363267993e+00 1.86 5.651851808e+00 1.88 4.975511178e+00 1.90 4.332850706e+00 1.92 3.722525347e+00 1.94 3.143238675e+00 1.96 2.593741222e+00 1.98 2.072828860e+00 2.00 1.579341246e+00 2.02 1.112160312e+00 2.04 6.702088153e-01 2.06 2.524489267e-01 2.08 -1.421191275e-01 2.10 -5.144583804e-01 2.12 -8.654963948e-01 2.14 -1.196126490e+00 2.16 -1.507208930e+00 2.18 -1.799572069e+00 2.20 -2.074013459e+00 2.22 -2.331300924e+00 2.24 -2.572173594e+00 2.26 -2.797342904e+00 2.28 -3.007493561e+00 2.30 -3.203284481e+00 2.32 -3.385349691e+00 2.34 -3.554299199e+00 2.36 -3.710719843e+00 2.38 -3.855176100e+00 2.40 -3.988210877e+00 2.42 -4.110346269e+00 2.44 -4.222084301e+00 2.46 -4.323907628e+00 2.48 -4.416280232e+00 2.50 -4.499648079e+00 2.52 -4.574439759e+00 2.54 -4.641067112e+00 2.56 -4.699925818e+00 2.58 -4.751401057e+00 2.60 -4.795897563e+00 2.62 -4.833697688e+00 2.64 -4.865128644e+00 2.66 -4.890547270e+00 2.68 -4.910263739e+00 2.70 -4.924575720e+00 2.72 -4.933768839e+00 2.74 -4.938117109e+00 2.76 -4.937883359e+00 2.78 -4.933319637e+00 2.80 -4.924667611e+00 2.82 -4.912158941e+00 2.84 -4.896015656e+00 2.86 -4.876450501e+00 2.88 -4.853667285e+00 2.90 -4.827861209e+00 2.92 -4.799219188e+00 2.94 -4.767920156e+00 2.96 -4.734135366e+00 2.98 -4.698029139e+00 3.00 -4.659773395e+00 3.02 -4.619548728e+00 3.04 -4.577526495e+00 3.06 -4.533868216e+00 3.08 -4.488726075e+00 3.10 -4.442243398e+00 3.12 -4.394555102e+00 3.14 -4.345788134e+00 3.16 -4.296061874e+00 3.18 -4.245488536e+00 3.20 -4.194173533e+00 3.22 -4.142215837e+00 3.24 -4.089708313e+00 3.26 -4.036738046e+00 3.28 -3.983386640e+00 3.30 -3.929730516e+00 3.32 -3.875841184e+00 3.34 -3.821785506e+00 3.36 -3.767625951e+00 3.38 -3.713420828e+00 3.40 -3.659224515e+00 3.42 -3.605087672e+00 3.44 -3.551057448e+00 3.46 -3.497177673e+00 3.48 -3.443489041e+00 3.50 -3.390029289e+00 3.52 -3.336833360e+00 3.54 -3.283933561e+00 3.56 -3.231359715e+00 3.58 -3.179139300e+00 3.60 -3.127297587e+00 3.62 -3.075857766e+00 3.64 -3.024841065e+00 3.66 -2.974266871e+00 3.68 -2.924152834e+00 3.70 -2.874514972e+00 3.72 -2.825367767e+00 3.74 -2.776724261e+00 3.76 -2.728596142e+00 3.78 -2.680993827e+00 3.80 -2.633926540e+00 3.82 -2.587402387e+00 3.84 -2.541428429e+00 3.86 -2.496010743e+00 3.88 -2.451154490e+00 3.90 -2.406863971e+00 3.92 -2.363142687e+00 3.94 -2.319993387e+00 3.96 -2.277418122e+00 3.98 -2.235418293e+00 4.00 -2.193994691e+00 4.02 -2.153147543e+00 4.04 -2.112876551e+00 4.06 -2.073180928e+00 4.08 -2.034059436e+00 4.10 -1.995510414e+00 4.12 -1.957531816e+00 4.14 -1.920121235e+00 4.16 -1.883275933e+00 4.18 -1.846992866e+00 4.20 -1.811268711e+00 4.22 -1.776099885e+00 4.24 -1.741482567e+00 4.26 -1.706623267e+00 4.28 -1.655232332e+00 4.30 -1.537248304e+00 4.32 -1.340513529e+00 4.34 -1.278026998e+00 4.36 -1.255234232e+00 4.38 -1.232759269e+00 4.40 -1.210599371e+00 4.42 -1.188751715e+00 4.44 -1.167213405e+00 4.46 -1.145981476e+00 4.48 -1.125052905e+00 4.50 -1.104424618e+00 4.52 -1.084093495e+00 4.54 -1.064056382e+00 4.56 -1.044310090e+00 4.58 -1.024851405e+00 4.60 -1.005677095e+00 4.62 -9.867839098e-01 4.64 -9.681685917e-01 4.66 -9.498278762e-01 4.68 -9.317584975e-01 4.70 -9.139571928e-01 4.72 -8.964207055e-01 4.74 -8.791457893e-01 4.76 -8.621292113e-01 4.78 -8.453677553e-01 4.80 -8.288582244e-01 4.82 -8.125974448e-01 4.84 -7.965822674e-01 4.86 -7.808095709e-01 4.88 -7.652762646e-01 4.90 -7.499792897e-01 4.92 -7.330703400e-01 4.94 -6.913217910e-01 4.96 -5.664580846e-01 4.98 -2.957190879e-01 5.00 -5.555772170e-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