# 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 = HfZr2 # 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 2.288972456e+02 0.92 2.181926557e+02 0.94 2.079464129e+02 0.96 1.981394782e+02 0.98 1.887535944e+02 1.00 1.797712537e+02 1.02 1.711756679e+02 1.04 1.629507386e+02 1.06 1.550810289e+02 1.08 1.475517369e+02 1.10 1.403486694e+02 1.12 1.334582172e+02 1.14 1.268673313e+02 1.16 1.205634998e+02 1.18 1.145347262e+02 1.20 1.087695081e+02 1.22 1.032568171e+02 1.24 9.798607942e+01 1.26 9.294715734e+01 1.28 8.813033120e+01 1.30 8.352628240e+01 1.32 7.912607694e+01 1.34 7.492114962e+01 1.36 7.090328901e+01 1.38 6.706462288e+01 1.40 6.339760430e+01 1.42 5.989499833e+01 1.44 5.654986917e+01 1.46 5.335556792e+01 1.48 5.030572079e+01 1.50 4.739421778e+01 1.52 4.461520188e+01 1.54 4.196305865e+01 1.56 3.943240628e+01 1.58 3.701808599e+01 1.60 3.471515289e+01 1.62 3.251886717e+01 1.64 3.042468567e+01 1.66 2.842825380e+01 1.68 2.652539775e+01 1.70 2.471211706e+01 1.72 2.298457751e+01 1.74 2.133910425e+01 1.76 1.977217521e+01 1.78 1.828041488e+01 1.80 1.686058818e+01 1.82 1.550959475e+01 1.84 1.422446334e+01 1.86 1.300234654e+01 1.88 1.184051560e+01 1.90 1.073635561e+01 1.92 9.687360765e+00 1.94 8.691129866e+00 1.96 7.745361976e+00 1.98 6.847852120e+00 2.00 5.996487467e+00 2.02 5.189243612e+00 2.04 4.424180918e+00 2.06 3.699441008e+00 2.08 3.013243411e+00 2.10 2.363882335e+00 2.12 1.749723578e+00 2.14 1.169201566e+00 2.16 6.208165160e-01 2.18 1.031317093e-01 2.20 -3.852291163e-01 2.22 -8.455842726e-01 2.24 -1.279196516e+00 2.26 -1.687275351e+00 2.28 -2.070979236e+00 2.30 -2.431417698e+00 2.32 -2.769653359e+00 2.34 -3.086703880e+00 2.36 -3.383543825e+00 2.38 -3.661106446e+00 2.40 -3.920285399e+00 2.42 -4.161936384e+00 2.44 -4.386878720e+00 2.46 -4.595896853e+00 2.48 -4.789741804e+00 2.50 -4.969132557e+00 2.52 -5.134757389e+00 2.54 -5.287275143e+00 2.56 -5.427316452e+00 2.58 -5.555484912e+00 2.60 -5.672358202e+00 2.62 -5.778489164e+00 2.64 -5.874406836e+00 2.66 -5.960617441e+00 2.68 -6.037605333e+00 2.70 -6.105833912e+00 2.72 -6.165746495e+00 2.74 -6.217767148e+00 2.76 -6.262301103e+00 2.78 -6.299729910e+00 2.80 -6.330414298e+00 2.82 -6.354699978e+00 2.84 -6.372918355e+00 2.86 -6.385387080e+00 2.88 -6.392410572e+00 2.90 -6.394280531e+00 2.92 -6.391276420e+00 2.94 -6.383665939e+00 2.96 -6.371705478e+00 2.98 -6.355640553e+00 3.00 -6.335706225e+00 3.02 -6.312127708e+00 3.04 -6.285122973e+00 3.06 -6.254899256e+00 3.08 -6.221641973e+00 3.10 -6.185529224e+00 3.12 -6.146711979e+00 3.14 -6.105335964e+00 3.16 -6.061542419e+00 3.18 -6.015468183e+00 3.20 -5.967245767e+00 3.22 -5.917003445e+00 3.24 -5.864865329e+00 3.26 -5.810951456e+00 3.28 -5.755377869e+00 3.30 -5.698256700e+00 3.32 -5.639696256e+00 3.34 -5.579801097e+00 3.36 -5.518672124e+00 3.38 -5.456406659e+00 3.40 -5.393098526e+00 3.42 -5.328838138e+00 3.44 -5.263712569e+00 3.46 -5.197805646e+00 3.48 -5.131198018e+00 3.50 -5.063967243e+00 3.52 -4.996187862e+00 3.54 -4.927931478e+00 3.56 -4.859266831e+00 3.58 -4.790259877e+00 3.60 -4.720973858e+00 3.62 -4.651469379e+00 3.64 -4.581804480e+00 3.66 -4.512034705e+00 3.68 -4.442213173e+00 3.70 -4.372390652e+00 3.72 -4.302615618e+00 3.74 -4.232934330e+00 3.76 -4.163390891e+00 3.78 -4.094027314e+00 3.80 -4.024883584e+00 3.82 -3.955997723e+00 3.84 -3.887405847e+00 3.86 -3.819142227e+00 3.88 -3.751239348e+00 3.90 -3.683727967e+00 3.92 -3.616637165e+00 3.94 -3.549994406e+00 3.96 -3.483825588e+00 3.98 -3.418155098e+00 4.00 -3.353005859e+00 4.02 -3.288399382e+00 4.04 -3.224355817e+00 4.06 -3.160893996e+00 4.08 -3.098031483e+00 4.10 -3.035784619e+00 4.12 -2.974168564e+00 4.14 -2.913197342e+00 4.16 -2.852883882e+00 4.18 -2.793240060e+00 4.20 -2.734276737e+00 4.22 -2.676003799e+00 4.24 -2.618430197e+00 4.26 -2.560309415e+00 4.28 -2.475358539e+00 4.30 -2.268779021e+00 4.32 -1.789364513e+00 4.34 -1.596124110e+00 4.36 -1.557514221e+00 4.38 -1.519400952e+00 4.40 -1.481789045e+00 4.42 -1.444682694e+00 4.44 -1.408085566e+00 4.46 -1.372000821e+00 4.48 -1.336431131e+00 4.50 -1.301378701e+00 4.52 -1.266845282e+00 4.54 -1.232832198e+00 4.56 -1.199340354e+00 4.58 -1.166370261e+00 4.60 -1.133922048e+00 4.62 -1.101995480e+00 4.64 -1.070589975e+00 4.66 -1.039704616e+00 4.68 -1.009338171e+00 4.70 -9.794891051e-01 4.72 -9.501555932e-01 4.74 -9.213355368e-01 4.76 -8.930265761e-01 4.78 -8.652261030e-01 4.80 -8.379312745e-01 4.82 -8.111390244e-01 4.84 -7.848460754e-01 4.86 -7.590489512e-01 4.88 -7.337439868e-01 4.90 -7.089273403e-01 4.92 -6.836288888e-01 4.94 -6.459154935e-01 4.96 -5.609365019e-01 4.98 -3.484283904e-01 5.00 -5.861277180e-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