# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = Al2Ti # 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 8.359124949e+02 0.80 7.621689492e+02 0.82 6.957152372e+02 0.84 6.359034090e+02 0.86 5.821897077e+02 0.88 5.336297127e+02 0.90 4.898133925e+02 0.92 4.502795581e+02 0.94 4.145464492e+02 0.96 3.817777241e+02 0.98 3.515469089e+02 1.00 3.237264245e+02 1.02 2.980851853e+02 1.04 2.744204748e+02 1.06 2.528076708e+02 1.08 2.330608586e+02 1.10 2.149689884e+02 1.12 1.985344491e+02 1.14 1.834522413e+02 1.16 1.696530596e+02 1.18 1.570168460e+02 1.20 1.453257479e+02 1.22 1.345468913e+02 1.24 1.245948653e+02 1.26 1.153680305e+02 1.28 1.068210666e+02 1.30 9.878611039e+01 1.32 9.124076732e+01 1.34 8.419688999e+01 1.36 7.758621016e+01 1.38 7.139182675e+01 1.40 6.559593354e+01 1.42 6.021575516e+01 1.44 5.525209418e+01 1.46 5.062758306e+01 1.48 4.635628367e+01 1.50 4.246073748e+01 1.52 3.893300795e+01 1.54 3.571925568e+01 1.56 3.280727525e+01 1.58 3.015835639e+01 1.60 2.768239710e+01 1.62 2.537085542e+01 1.64 2.321916591e+01 1.66 2.122254492e+01 1.68 1.937520103e+01 1.70 1.765642230e+01 1.72 1.605536309e+01 1.74 1.456211111e+01 1.76 1.315710046e+01 1.78 1.182343799e+01 1.80 1.055778128e+01 1.82 9.359197735e+00 1.84 8.227012652e+00 1.86 7.161191277e+00 1.88 6.162648776e+00 1.90 5.233373523e+00 1.92 4.376250309e+00 1.94 3.594517052e+00 1.96 2.890893114e+00 1.98 2.266558530e+00 2.00 1.717167087e+00 2.02 1.226294483e+00 2.04 7.804944622e-01 2.06 3.687120078e-01 2.08 -1.008886084e-02 2.10 -3.570119851e-01 2.12 -6.745160652e-01 2.14 -9.722129995e-01 2.16 -1.251975366e+00 2.18 -1.514252024e+00 2.20 -1.759880562e+00 2.22 -1.990026863e+00 2.24 -2.206080660e+00 2.26 -2.409509651e+00 2.28 -2.601679221e+00 2.30 -2.783651689e+00 2.32 -2.955987811e+00 2.34 -3.118582867e+00 2.36 -3.270577007e+00 2.38 -3.410364481e+00 2.40 -3.533330704e+00 2.42 -3.635811224e+00 2.44 -3.716457250e+00 2.46 -3.774621968e+00 2.48 -3.811122931e+00 2.50 -3.836815107e+00 2.52 -3.856080899e+00 2.54 -3.869358333e+00 2.56 -3.877061191e+00 2.58 -3.879580253e+00 2.60 -3.877284479e+00 2.62 -3.870522129e+00 2.64 -3.859621834e+00 2.66 -3.844893604e+00 2.68 -3.826629795e+00 2.70 -3.805106024e+00 2.72 -3.780582042e+00 2.74 -3.753302552e+00 2.76 -3.723498005e+00 2.78 -3.691385340e+00 2.80 -3.657168692e+00 2.82 -3.621040071e+00 2.84 -3.583179997e+00 2.86 -3.543758109e+00 2.88 -3.502933743e+00 2.90 -3.460856478e+00 2.92 -3.417666659e+00 2.94 -3.373495890e+00 2.96 -3.328467504e+00 2.98 -3.282697006e+00 3.00 -3.235251519e+00 3.02 -3.183674908e+00 3.04 -3.128156507e+00 3.06 -3.069056249e+00 3.08 -3.006767944e+00 3.10 -2.941716810e+00 3.12 -2.874356512e+00 3.14 -2.805165519e+00 3.16 -2.734642588e+00 3.18 -2.663301217e+00 3.20 -2.591662947e+00 3.22 -2.518653864e+00 3.24 -2.438240514e+00 3.26 -2.350281575e+00 3.28 -2.255390565e+00 3.30 -2.154230677e+00 3.32 -2.047521038e+00 3.34 -1.936043953e+00 3.36 -1.820652763e+00 3.38 -1.702279529e+00 3.40 -1.581941185e+00 3.42 -1.460742222e+00 3.44 -1.339871434e+00 3.46 -1.220590111e+00 3.48 -1.104209445e+00 3.50 -9.920557487e-01 3.52 -8.833812897e-01 3.54 -7.773277850e-01 3.56 -6.748639002e-01 3.58 -5.769334973e-01 3.60 -4.844428788e-01 3.62 -3.982465328e-01 3.64 -3.191315572e-01 3.66 -2.478011088e-01 3.68 -1.848574284e-01 3.70 -1.307851996e-01 3.72 -8.593619965e-02 3.74 -5.051633883e-02 3.76 -2.457623239e-02 3.78 -8.006367110e-03 3.80 -5.376907376e-04 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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