# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 # composition = Al2Co # 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 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 -2.888620217e+02 0.92 -2.694967580e+02 0.94 -2.514627557e+02 0.96 -2.343597832e+02 0.98 -2.185599814e+02 1.00 -2.041884462e+02 1.02 -1.911362520e+02 1.04 -1.791977466e+02 1.06 -1.681942354e+02 1.08 -1.580656476e+02 1.10 -1.486872415e+02 1.12 -1.398494060e+02 1.14 -1.314860470e+02 1.16 -1.236727934e+02 1.18 -1.165239975e+02 1.20 -1.101440222e+02 1.22 -1.045305170e+02 1.24 -9.947850121e+01 1.26 -9.480899760e+01 1.28 -9.043119928e+01 1.30 -8.633051788e+01 1.32 -8.248719523e+01 1.34 -7.880466017e+01 1.36 -7.519909338e+01 1.38 -7.164863950e+01 1.40 -6.815283980e+01 1.42 -6.469758190e+01 1.44 -6.125646895e+01 1.46 -5.775075269e+01 1.48 -5.411204929e+01 1.50 -5.036782739e+01 1.52 -4.660053485e+01 1.54 -4.290102886e+01 1.56 -3.933715022e+01 1.58 -3.594266750e+01 1.60 -3.271750421e+01 1.62 -2.963548549e+01 1.64 -2.669307443e+01 1.66 -2.389485330e+01 1.68 -2.123583681e+01 1.70 -1.872024694e+01 1.72 -1.635668484e+01 1.74 -1.414602751e+01 1.76 -1.208889254e+01 1.78 -1.017013663e+01 1.80 -8.365759223e+00 1.82 -6.655389142e+00 1.84 -5.028807341e+00 1.86 -3.510737823e+00 1.88 -2.206956009e+00 1.90 -1.250237421e+00 1.92 -5.757816592e-01 1.94 -1.289230126e-01 1.96 1.311895067e-01 1.98 2.393558041e-01 2.00 2.283783010e-01 2.02 1.295940054e-01 2.04 -2.736274527e-02 2.06 -2.157650361e-01 2.08 -4.152048036e-01 2.10 -6.259825488e-01 2.12 -8.558273672e-01 2.14 -1.097018210e+00 2.16 -1.337916977e+00 2.18 -1.570559781e+00 2.20 -1.788831000e+00 2.22 -1.988732072e+00 2.24 -2.170818983e+00 2.26 -2.336697489e+00 2.28 -2.488073012e+00 2.30 -2.626771997e+00 2.32 -2.754522552e+00 2.34 -2.872181870e+00 2.36 -2.980139665e+00 2.38 -3.078644857e+00 2.40 -3.167518444e+00 2.42 -3.246349046e+00 2.44 -3.315166618e+00 2.46 -3.374566923e+00 2.48 -3.425210067e+00 2.50 -3.467836078e+00 2.52 -3.502679996e+00 2.54 -3.529606341e+00 2.56 -3.548570882e+00 2.58 -3.559647727e+00 2.60 -3.563101371e+00 2.62 -3.559263871e+00 2.64 -3.548487237e+00 2.66 -3.531237125e+00 2.68 -3.507943779e+00 2.70 -3.479005323e+00 2.72 -3.444866877e+00 2.74 -3.406102704e+00 2.76 -3.363493210e+00 2.78 -3.317957938e+00 2.80 -3.270407923e+00 2.82 -3.221595429e+00 2.84 -3.171983325e+00 2.86 -3.121737124e+00 2.88 -3.070727499e+00 2.90 -3.018737212e+00 2.92 -2.965659341e+00 2.94 -2.911475450e+00 2.96 -2.856273035e+00 2.98 -2.800274734e+00 3.00 -2.743821288e+00 3.02 -2.687331522e+00 3.04 -2.631233265e+00 3.06 -2.575817897e+00 3.08 -2.521239423e+00 3.10 -2.467582155e+00 3.12 -2.414841050e+00 3.14 -2.362907287e+00 3.16 -2.311698170e+00 3.18 -2.261172329e+00 3.20 -2.211344716e+00 3.22 -2.162139862e+00 3.24 -2.113379447e+00 3.26 -2.064847623e+00 3.28 -2.016297906e+00 3.30 -1.967456267e+00 3.32 -1.918037987e+00 3.34 -1.867776708e+00 3.36 -1.816460059e+00 3.38 -1.763959518e+00 3.40 -1.710254040e+00 3.42 -1.655441832e+00 3.44 -1.599699215e+00 3.46 -1.543247854e+00 3.48 -1.486328685e+00 3.50 -1.429184987e+00 3.52 -1.372054847e+00 3.54 -1.315182832e+00 3.56 -1.258785706e+00 3.58 -1.203071212e+00 3.60 -1.148258875e+00 3.62 -1.094568345e+00 3.64 -1.042209772e+00 3.66 -9.913668241e-01 3.68 -9.422126031e-01 3.70 -8.949085882e-01 3.72 -8.495213870e-01 3.74 -8.060187423e-01 3.76 -7.643420460e-01 3.78 -7.244126643e-01 3.80 -6.861346575e-01 3.82 -6.493976631e-01 3.84 -6.140794859e-01 3.86 -5.800527739e-01 3.88 -5.472169846e-01 3.90 -5.154984025e-01 3.92 -4.849506155e-01 3.94 -4.555396213e-01 3.96 -4.271220251e-01 3.98 -3.995150423e-01 4.00 -3.725414291e-01 4.02 -3.460550803e-01 4.04 -3.199525325e-01 4.06 -2.941738171e-01 4.08 -2.687100492e-01 4.10 -2.436045685e-01 4.12 -2.189217353e-01 4.14 -1.947341659e-01 4.16 -1.711143432e-01 4.18 -1.481282493e-01 4.20 -1.258361038e-01 4.22 -1.043114861e-01 4.24 -8.363481017e-02 4.26 -6.601525228e-02 4.28 -5.691780025e-02 4.30 -5.982503494e-02 4.32 -7.615321834e-02 4.34 -1.057652924e-01 4.36 -1.474462328e-01 4.38 -1.992632455e-01 4.40 -2.588202731e-01 4.42 -3.234956210e-01 4.44 -3.906294739e-01 4.46 -4.576697710e-01 4.48 -5.222769427e-01 4.50 -5.823988279e-01 4.52 -6.363122636e-01 4.54 -6.826309813e-01 4.56 -7.203276611e-01 4.58 -7.487287341e-01 4.60 -7.674895414e-01 4.62 -7.765669856e-01 4.64 -7.761859077e-01 4.66 -7.668036727e-01 4.68 -7.490743104e-01 4.70 -7.238141840e-01 4.72 -6.919682574e-01 4.74 -6.545729176e-01 4.76 -6.127199369e-01 4.78 -5.675139326e-01 4.80 -5.200407613e-01 4.82 -4.713407479e-01 4.84 -4.223823217e-01 4.86 -3.740397889e-01 4.88 -3.270765230e-01 4.90 -2.821353840e-01 4.92 -2.397343016e-01 4.94 -2.002642976e-01 4.96 -1.640169106e-01 4.98 -1.311785435e-01 5.00 -1.018266519e-01 5.02 -7.591306209e-02 5.04 -5.321822680e-02 5.06 -3.350296166e-02 5.08 -1.654521380e-02 5.10 -2.137659135e-03 5.12 9.912468358e-03 5.14 1.978402645e-02 5.16 2.764276191e-02 5.18 3.364252453e-02 5.20 3.792744589e-02 5.22 4.063762932e-02 5.24 4.192542890e-02 5.26 4.194946022e-02 5.28 4.087412518e-02 5.30 3.887220137e-02 5.32 3.612555715e-02 5.34 3.282295576e-02 5.36 2.915522043e-02 5.38 2.530797333e-02 5.40 2.145320669e-02 5.42 1.774104633e-02 5.44 1.429281265e-02 5.46 1.119725514e-02 5.48 8.509438444e-03 5.50 6.253322346e-03 5.52 4.426003833e-03 5.54 3.001230773e-03 5.56 1.932752447e-03 5.58 1.165533851e-03 5.60 6.422430058e-04 5.62 3.075943472e-04 5.64 1.113592956e-04 5.66 1.056553863e-05 5.68 -2.959872211e-05 5.70 -3.580310508e-05 5.72 -2.683992028e-05 5.74 -1.460621207e-05 5.76 -5.378608986e-06 5.78 -9.237794594e-07 5.80 -2.094573084e-08 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