# 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 = TaTi2 # 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 2.345894527e+02 0.92 2.229242271e+02 0.94 2.117812289e+02 0.96 2.011383143e+02 0.98 1.909742488e+02 1.00 1.812686709e+02 1.02 1.720020562e+02 1.04 1.631556845e+02 1.06 1.547116069e+02 1.08 1.466526150e+02 1.10 1.389622107e+02 1.12 1.316245778e+02 1.14 1.246245542e+02 1.16 1.179476060e+02 1.18 1.115798011e+02 1.20 1.055077861e+02 1.22 9.971876182e+01 1.24 9.420046137e+01 1.26 8.894112848e+01 1.28 8.392949676e+01 1.30 7.915476980e+01 1.32 7.460660212e+01 1.34 7.027508081e+01 1.36 6.615070795e+01 1.38 6.222438371e+01 1.40 5.848739015e+01 1.42 5.493137564e+01 1.44 5.154833991e+01 1.46 4.833061971e+01 1.48 4.527087509e+01 1.50 4.236207607e+01 1.52 3.959749008e+01 1.54 3.697066971e+01 1.56 3.447544101e+01 1.58 3.210589235e+01 1.60 2.985636355e+01 1.62 2.772143563e+01 1.64 2.569592086e+01 1.66 2.377485322e+01 1.68 2.195347932e+01 1.70 2.022724957e+01 1.72 1.859180982e+01 1.74 1.704299327e+01 1.76 1.557681271e+01 1.78 1.418945311e+01 1.80 1.287726448e+01 1.82 1.163675500e+01 1.84 1.046458451e+01 1.86 9.357558183e+00 1.88 8.312620452e+00 1.90 7.326849262e+00 1.92 6.397450483e+00 1.94 5.521752573e+00 1.96 4.697201472e+00 1.98 3.921355684e+00 2.00 3.191881565e+00 2.02 2.506548819e+00 2.04 1.863226153e+00 2.06 1.259877128e+00 2.08 6.945561757e-01 2.10 1.654047714e-01 2.12 -3.293522258e-01 2.14 -7.914100877e-01 2.16 -1.222387592e+00 2.18 -1.623830246e+00 2.20 -1.997213392e+00 2.22 -2.343945180e+00 2.24 -2.665369407e+00 2.26 -2.962768259e+00 2.28 -3.237364927e+00 2.30 -3.490326118e+00 2.32 -3.722764467e+00 2.34 -3.935740842e+00 2.36 -4.130266564e+00 2.38 -4.307305531e+00 2.40 -4.467776255e+00 2.42 -4.612553819e+00 2.44 -4.742471752e+00 2.46 -4.858323835e+00 2.48 -4.960865825e+00 2.50 -5.050817121e+00 2.52 -5.128862357e+00 2.54 -5.195652941e+00 2.56 -5.251808530e+00 2.58 -5.297918449e+00 2.60 -5.334543067e+00 2.62 -5.362215113e+00 2.64 -5.381440953e+00 2.66 -5.392701827e+00 2.68 -5.396455036e+00 2.70 -5.393135107e+00 2.72 -5.383154909e+00 2.74 -5.366906753e+00 2.76 -5.344763453e+00 2.78 -5.317079366e+00 2.80 -5.284191412e+00 2.82 -5.246420083e+00 2.84 -5.204058771e+00 2.86 -5.157344082e+00 2.88 -5.106495873e+00 2.90 -5.051729424e+00 2.92 -4.993255673e+00 2.94 -4.931281483e+00 2.96 -4.866009953e+00 2.98 -4.797640743e+00 3.00 -4.726370427e+00 3.02 -4.652392857e+00 3.04 -4.575899535e+00 3.06 -4.497079992e+00 3.08 -4.416122148e+00 3.10 -4.333212670e+00 3.12 -4.248537284e+00 3.14 -4.162281064e+00 3.16 -4.074628659e+00 3.18 -3.985764457e+00 3.20 -3.895872671e+00 3.22 -3.805137341e+00 3.24 -3.713742223e+00 3.26 -3.621870579e+00 3.28 -3.529704835e+00 3.30 -3.437426123e+00 3.32 -3.345213697e+00 3.34 -3.253244218e+00 3.36 -3.161690930e+00 3.38 -3.070722732e+00 3.40 -2.980503160e+00 3.42 -2.891189312e+00 3.44 -2.802930728e+00 3.46 -2.715868276e+00 3.48 -2.630133056e+00 3.50 -2.545845376e+00 3.52 -2.463113822e+00 3.54 -2.382034468e+00 3.56 -2.302690238e+00 3.58 -2.225150471e+00 3.60 -2.149470690e+00 3.62 -2.075692587e+00 3.64 -2.003844243e+00 3.66 -1.933940572e+00 3.68 -1.865983967e+00 3.70 -1.799965146e+00 3.72 -1.735864169e+00 3.74 -1.673651584e+00 3.76 -1.613289678e+00 3.78 -1.554733798e+00 3.80 -1.497933694e+00 3.82 -1.442834862e+00 3.84 -1.389379838e+00 3.86 -1.337509425e+00 3.88 -1.287163820e+00 3.90 -1.238283623e+00 3.92 -1.190810714e+00 3.94 -1.144688980e+00 3.96 -1.099864903e+00 3.98 -1.056287996e+00 4.00 -1.013911102e+00 4.02 -9.726905572e-01 4.04 -9.325862417e-01 4.06 -8.935615262e-01 4.08 -8.555831325e-01 4.10 -8.186209273e-01 4.12 -7.826476661e-01 4.14 -7.476387032e-01 4.16 -7.135716847e-01 4.18 -6.804262369e-01 4.20 -6.481836621e-01 4.22 -6.168266512e-01 4.24 -5.863390191e-01 4.26 -5.567450297e-01 4.28 -5.290564499e-01 4.30 -5.070468980e-01 4.32 -4.933771726e-01 4.34 -4.732918183e-01 4.36 -4.500983445e-01 4.38 -4.275275205e-01 4.40 -4.055707359e-01 4.42 -3.842191698e-01 4.44 -3.634638126e-01 4.46 -3.432954867e-01 4.48 -3.237048656e-01 4.50 -3.046824933e-01 4.52 -2.862188022e-01 4.54 -2.683041294e-01 4.56 -2.509287343e-01 4.58 -2.340828128e-01 4.60 -2.177565129e-01 4.62 -2.019399485e-01 4.64 -1.866232127e-01 4.66 -1.717963902e-01 4.68 -1.574495699e-01 4.70 -1.435728555e-01 4.72 -1.301563767e-01 4.74 -1.171902994e-01 4.76 -1.046648349e-01 4.78 -9.257024915e-02 4.80 -8.089687139e-02 4.82 -6.963510192e-02 4.84 -5.877541975e-02 4.86 -4.830838961e-02 4.88 -3.822466858e-02 4.90 -2.851501229e-02 4.92 -1.978302790e-02 4.94 -1.987417783e-02 4.96 -4.396036098e-02 4.98 -7.102306349e-02 5.00 -3.338667173e-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