# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Plummer-G-Tucker-G-J--Ti-Al-C # implementation = 2019--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 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 2.525326508e+03 0.80 2.301169604e+03 0.82 2.098590589e+03 0.84 1.916101462e+03 0.86 1.751036710e+03 0.88 1.602213456e+03 0.90 1.469425788e+03 0.92 1.349383600e+03 0.94 1.239634365e+03 0.96 1.139538945e+03 0.98 1.048213371e+03 1.00 9.636836423e+02 1.02 8.852570703e+02 1.04 8.129151787e+02 1.06 7.471697778e+02 1.08 6.880774939e+02 1.10 6.348018166e+02 1.12 5.856639022e+02 1.14 5.399978037e+02 1.16 4.978559250e+02 1.18 4.589765062e+02 1.20 4.230149777e+02 1.22 3.900065268e+02 1.24 3.599589194e+02 1.26 3.320461798e+02 1.28 3.059889397e+02 1.30 2.818060310e+02 1.32 2.594912717e+02 1.34 2.388063569e+02 1.36 2.196044837e+02 1.38 2.018610919e+02 1.40 1.853449834e+02 1.42 1.700565007e+02 1.44 1.560361535e+02 1.46 1.432323715e+02 1.48 1.316650333e+02 1.50 1.210141107e+02 1.52 1.111743286e+02 1.54 1.021265539e+02 1.56 9.385122058e+01 1.58 8.627244383e+01 1.60 7.925096218e+01 1.62 7.275972784e+01 1.64 6.677598478e+01 1.66 6.127519131e+01 1.68 5.623058098e+01 1.70 5.159713497e+01 1.72 4.732635275e+01 1.74 4.334743762e+01 1.76 3.955129886e+01 1.78 3.592363661e+01 1.80 3.247374313e+01 1.82 2.921552425e+01 1.84 2.616419254e+01 1.86 2.333643327e+01 1.88 2.074996591e+01 1.90 1.842141957e+01 1.92 1.636174435e+01 1.94 1.456429758e+01 1.96 1.294395686e+01 1.98 1.146974720e+01 2.00 1.013329555e+01 2.02 8.922648835e+00 2.04 7.809444249e+00 2.06 6.777249937e+00 2.08 5.823001185e+00 2.10 4.943750136e+00 2.12 4.134704762e+00 2.14 3.380606260e+00 2.16 2.678757764e+00 2.18 2.028872958e+00 2.20 1.430194937e+00 2.22 8.814912676e-01 2.24 3.810797644e-01 2.26 -7.311230711e-02 2.28 -4.834513420e-01 2.30 -8.524601285e-01 2.32 -1.182644887e+00 2.34 -1.476305582e+00 2.36 -1.735366964e+00 2.38 -1.961280923e+00 2.40 -2.154706040e+00 2.42 -2.315827150e+00 2.44 -2.445249313e+00 2.46 -2.544192629e+00 2.48 -2.615149579e+00 2.50 -2.669760999e+00 2.52 -2.712920906e+00 2.54 -2.745653635e+00 2.56 -2.768907272e+00 2.58 -2.783558914e+00 2.60 -2.790419579e+00 2.62 -2.790238790e+00 2.64 -2.783708854e+00 2.66 -2.771468859e+00 2.68 -2.754108400e+00 2.70 -2.732171056e+00 2.72 -2.706157636e+00 2.74 -2.676529209e+00 2.76 -2.643709926e+00 2.78 -2.608089651e+00 2.80 -2.570026420e+00 2.82 -2.529848732e+00 2.84 -2.487857678e+00 2.86 -2.444328932e+00 2.88 -2.399514608e+00 2.90 -2.353644980e+00 2.92 -2.306930098e+00 2.94 -2.259561280e+00 2.96 -2.211712512e+00 2.98 -2.163541740e+00 3.00 -2.113838765e+00 3.02 -2.059364135e+00 3.04 -2.000269071e+00 3.06 -1.936919660e+00 3.08 -1.869721466e+00 3.10 -1.799118190e+00 3.12 -1.725590300e+00 3.14 -1.649653416e+00 3.16 -1.571856278e+00 3.18 -1.492778088e+00 3.20 -1.413025030e+00 3.22 -1.333225763e+00 3.24 -1.254025684e+00 3.26 -1.176079782e+00 3.28 -1.100043941e+00 3.30 -1.026564622e+00 3.32 -9.529509431e-01 3.34 -8.755261776e-01 3.36 -7.954653265e-01 3.38 -7.141115916e-01 3.40 -6.329227595e-01 3.42 -5.534356725e-01 3.44 -4.772185095e-01 3.46 -4.058116361e-01 3.48 -3.406598014e-01 3.50 -2.830400483e-01 3.52 -2.312248223e-01 3.54 -1.834542938e-01 3.56 -1.404536011e-01 3.58 -1.027949493e-01 3.60 -7.088648467e-02 3.62 -4.496571110e-02 3.64 -2.509813162e-02 3.66 -1.118159301e-02 3.68 -2.956506117e-03 3.70 -2.172605092e-05 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 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