# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti # implementation = 2024--Huang-S--Ni-Al-Co-Ti--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 2025-07-01 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 3.784039555e+02 0.92 3.505316775e+02 0.94 3.248455706e+02 0.96 3.011927081e+02 0.98 2.794198382e+02 1.00 2.593777839e+02 1.02 2.409242657e+02 1.04 2.239255754e+02 1.06 2.082574311e+02 1.08 1.938052604e+02 1.10 1.804640903e+02 1.12 1.681381797e+02 1.14 1.567404942e+02 1.16 1.461920891e+02 1.18 1.364214548e+02 1.20 1.273638584e+02 1.22 1.189607029e+02 1.24 1.111589218e+02 1.26 1.039104148e+02 1.28 9.717161757e+01 1.30 9.100263795e+01 1.32 8.584214299e+01 1.34 8.151312389e+01 1.36 7.779165012e+01 1.38 7.450275829e+01 1.40 7.151207910e+01 1.42 6.871851731e+01 1.44 6.604797353e+01 1.46 6.344800985e+01 1.48 6.088334130e+01 1.50 5.833205871e+01 1.52 5.578249225e+01 1.54 5.323062559e+01 1.56 5.067798841e+01 1.58 4.812995638e+01 1.60 4.559439645e+01 1.62 4.308060459e+01 1.64 4.059848700e+01 1.66 3.815794371e+01 1.68 3.576841838e+01 1.70 3.343858318e+01 1.72 3.117613253e+01 1.74 2.898766268e+01 1.76 2.687861878e+01 1.78 2.485329323e+01 1.80 2.291486204e+01 1.82 2.106544893e+01 1.84 1.930620791e+01 1.86 1.763741746e+01 1.88 1.605858091e+01 1.90 1.456852836e+01 1.92 1.316551716e+01 1.94 1.184732836e+01 1.96 1.061135713e+01 1.98 9.454690955e+00 2.00 8.374172816e+00 2.02 7.366468419e+00 2.04 6.428129436e+00 2.06 5.555648774e+00 2.08 4.745508265e+00 2.10 3.994219162e+00 2.12 3.298355976e+00 2.14 2.654584206e+00 2.16 2.059682534e+00 2.18 1.510560090e+00 2.20 1.004269326e+00 2.22 5.380150502e-01 2.24 1.091601596e-01 2.26 -2.847715096e-01 2.28 -6.460947324e-01 2.30 -9.769644649e-01 2.32 -1.279381804e+00 2.34 -1.555217169e+00 2.36 -1.806229156e+00 2.38 -2.034071499e+00 2.40 -2.240298992e+00 2.42 -2.426373115e+00 2.44 -2.593667339e+00 2.46 -2.743472464e+00 2.48 -2.877024221e+00 2.50 -2.995486401e+00 2.52 -3.099802376e+00 2.54 -3.191051996e+00 2.56 -3.270176804e+00 2.58 -3.338060130e+00 2.60 -3.395530472e+00 2.62 -3.443364661e+00 2.64 -3.482290880e+00 2.66 -3.512991489e+00 2.68 -3.536105708e+00 2.70 -3.552232141e+00 2.72 -3.561931165e+00 2.74 -3.565727177e+00 2.76 -3.564110720e+00 2.78 -3.557540486e+00 2.80 -3.546445207e+00 2.82 -3.531225439e+00 2.84 -3.512255241e+00 2.86 -3.489883761e+00 2.88 -3.464436734e+00 2.90 -3.436217889e+00 2.92 -3.405510275e+00 2.94 -3.372577519e+00 2.96 -3.337664997e+00 2.98 -3.301000953e+00 3.00 -3.262797541e+00 3.02 -3.223253109e+00 3.04 -3.182566473e+00 3.06 -3.140912613e+00 3.08 -3.098384095e+00 3.10 -3.055167398e+00 3.12 -3.011397761e+00 3.14 -2.967199289e+00 3.16 -2.922686437e+00 3.18 -2.877964611e+00 3.20 -2.833130735e+00 3.22 -2.788273788e+00 3.24 -2.743475304e+00 3.26 -2.698809837e+00 3.28 -2.654345412e+00 3.30 -2.610143928e+00 3.32 -2.566261555e+00 3.34 -2.522749093e+00 3.36 -2.479652312e+00 3.38 -2.437012276e+00 3.40 -2.394865638e+00 3.42 -2.353244920e+00 3.44 -2.312178778e+00 3.46 -2.271692242e+00 3.48 -2.231806950e+00 3.50 -2.192541364e+00 3.52 -2.153910963e+00 3.54 -2.115928442e+00 3.56 -2.078603880e+00 3.58 -2.041944911e+00 3.60 -2.005956879e+00 3.62 -1.970642984e+00 3.64 -1.936004420e+00 3.66 -1.902040510e+00 3.68 -1.868748829e+00 3.70 -1.836125322e+00 3.72 -1.804164421e+00 3.74 -1.772859155e+00 3.76 -1.742201255e+00 3.78 -1.712181260e+00 3.80 -1.682788619e+00 3.82 -1.654011789e+00 3.84 -1.625838335e+00 3.86 -1.598255029e+00 3.88 -1.571247944e+00 3.90 -1.544802556e+00 3.92 -1.518903833e+00 3.94 -1.493536340e+00 3.96 -1.468684328e+00 3.98 -1.444331829e+00 4.00 -1.420462754e+00 4.02 -1.397060981e+00 4.04 -1.374110445e+00 4.06 -1.351595227e+00 4.08 -1.329499638e+00 4.10 -1.307808292e+00 4.12 -1.286506191e+00 4.14 -1.265578784e+00 4.16 -1.245012035e+00 4.18 -1.224792476e+00 4.20 -1.204907256e+00 4.22 -1.185344179e+00 4.24 -1.166091739e+00 4.26 -1.147150219e+00 4.28 -1.128429829e+00 4.30 -1.105038687e+00 4.32 -1.054484823e+00 4.34 -1.019968171e+00 4.36 -1.001106575e+00 4.38 -9.825852599e-01 4.40 -9.643989611e-01 4.42 -9.465423983e-01 4.44 -9.290102851e-01 4.46 -9.117973368e-01 4.48 -8.948982776e-01 4.50 -8.783078475e-01 4.52 -8.620208090e-01 4.54 -8.460319532e-01 4.56 -8.303361049e-01 4.58 -8.149281286e-01 4.60 -7.998029324e-01 4.62 -7.849554727e-01 4.64 -7.703807581e-01 4.66 -7.560738526e-01 4.68 -7.420298792e-01 4.70 -7.282440219e-01 4.72 -7.147115289e-01 4.74 -7.014277144e-01 4.76 -6.883879604e-01 4.78 -6.755877186e-01 4.80 -6.630225113e-01 4.82 -6.506879332e-01 4.84 -6.385796520e-01 4.86 -6.266934093e-01 4.88 -6.150250215e-01 4.90 -6.035703798e-01 4.92 -5.915294241e-01 4.94 -5.685178115e-01 4.96 -5.017604787e-01 4.98 -3.143676040e-01 5.00 -3.308632673e-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