# 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 = Al2Ni # 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 -2.410942199e+02 0.92 -2.243170790e+02 0.94 -2.088258209e+02 0.96 -1.943331450e+02 0.98 -1.809829795e+02 1.00 -1.688927349e+02 1.02 -1.580028755e+02 1.04 -1.481348714e+02 1.06 -1.391301102e+02 1.08 -1.309150277e+02 1.10 -1.233815288e+02 1.12 -1.163866894e+02 1.14 -1.098466163e+02 1.16 -1.037240816e+02 1.18 -9.804329619e+01 1.20 -9.287474067e+01 1.22 -8.822392024e+01 1.24 -8.400006287e+01 1.26 -8.016839945e+01 1.28 -7.670680892e+01 1.30 -7.355209946e+01 1.32 -7.060893999e+01 1.34 -6.776857786e+01 1.36 -6.496699046e+01 1.38 -6.217784946e+01 1.40 -5.937712278e+01 1.42 -5.653222517e+01 1.44 -5.361204297e+01 1.46 -5.056917714e+01 1.48 -4.738316025e+01 1.50 -4.410948184e+01 1.52 -4.082446918e+01 1.54 -3.758359956e+01 1.56 -3.442652658e+01 1.58 -3.138342932e+01 1.60 -2.847179366e+01 1.62 -2.568684118e+01 1.64 -2.303628965e+01 1.66 -2.053549875e+01 1.68 -1.819009037e+01 1.70 -1.600628028e+01 1.72 -1.398579426e+01 1.74 -1.211711372e+01 1.76 -1.038696796e+01 1.78 -8.774716429e+00 1.80 -7.255593715e+00 1.82 -5.806963083e+00 1.84 -4.426696170e+00 1.86 -3.129403987e+00 1.88 -2.044794149e+00 1.90 -1.273320317e+00 1.92 -7.590516376e-01 1.94 -4.489127654e-01 1.96 -2.965185154e-01 1.98 -2.628409142e-01 2.00 -3.156465489e-01 2.02 -4.280917405e-01 2.04 -5.765351386e-01 2.06 -7.399267097e-01 2.08 -9.025661447e-01 2.10 -1.069876567e+00 2.12 -1.255116960e+00 2.14 -1.454726481e+00 2.16 -1.658975511e+00 2.18 -1.860271951e+00 2.20 -2.051715057e+00 2.22 -2.228370165e+00 2.24 -2.389778654e+00 2.26 -2.536646509e+00 2.28 -2.670119385e+00 2.30 -2.791589943e+00 2.32 -2.902189584e+00 2.34 -3.002489310e+00 2.36 -3.092817559e+00 2.38 -3.173505348e+00 2.40 -3.244709354e+00 2.42 -3.306503030e+00 2.44 -3.359349823e+00 2.46 -3.404006772e+00 2.48 -3.441234736e+00 2.50 -3.471826520e+00 2.52 -3.496029774e+00 2.54 -3.513743266e+00 2.56 -3.524923646e+00 2.58 -3.529619947e+00 2.60 -3.528036549e+00 2.62 -3.520428836e+00 2.64 -3.507061234e+00 2.66 -3.488306909e+00 2.68 -3.464515536e+00 2.70 -3.436018191e+00 2.72 -3.403162194e+00 2.74 -3.366356183e+00 2.76 -3.326074538e+00 2.78 -3.282940050e+00 2.80 -3.237620905e+00 2.82 -3.190701317e+00 2.84 -3.142585464e+00 2.86 -3.093422135e+00 2.88 -3.043067399e+00 2.90 -2.991304806e+00 2.92 -2.938162115e+00 2.94 -2.883738433e+00 2.96 -2.828185062e+00 2.98 -2.771766916e+00 3.00 -2.714864742e+00 3.02 -2.657949469e+00 3.04 -2.601529691e+00 3.06 -2.545987413e+00 3.08 -2.491519321e+00 3.10 -2.438225330e+00 3.12 -2.386133249e+00 3.14 -2.335146034e+00 3.16 -2.285163715e+00 3.18 -2.236123841e+00 3.20 -2.187994120e+00 3.22 -2.140634230e+00 3.24 -2.093806406e+00 3.26 -2.047245823e+00 3.28 -2.000665243e+00 3.30 -1.953752711e+00 3.32 -1.906179453e+00 3.34 -1.857618768e+00 3.36 -1.807772794e+00 3.38 -1.756398503e+00 3.40 -1.703345227e+00 3.42 -1.648596285e+00 3.44 -1.592208818e+00 3.46 -1.534283154e+00 3.48 -1.474942385e+00 3.50 -1.414317377e+00 3.52 -1.352544915e+00 3.54 -1.289809802e+00 3.56 -1.226367691e+00 3.58 -1.162512387e+00 3.60 -1.098550257e+00 3.62 -1.034802441e+00 3.64 -9.716016713e-01 3.66 -9.092890887e-01 3.68 -8.482109393e-01 3.70 -7.887107092e-01 3.72 -7.310398677e-01 3.74 -6.753498905e-01 3.76 -6.217646139e-01 3.78 -5.703841774e-01 3.80 -5.214376192e-01 3.82 -4.769670077e-01 3.84 -4.390090201e-01 3.86 -4.081809455e-01 3.88 -3.841585045e-01 3.90 -3.660162071e-01 3.92 -3.524994579e-01 3.94 -3.422358604e-01 3.96 -3.338871239e-01 3.98 -3.262520644e-01 4.00 -3.183299889e-01 4.02 -3.093521821e-01 4.04 -2.987898197e-01 4.06 -2.863421071e-01 4.08 -2.719254239e-01 4.10 -2.556514153e-01 4.12 -2.377682731e-01 4.14 -2.186204538e-01 4.16 -1.986111497e-01 4.18 -1.781680618e-01 4.20 -1.577163607e-01 4.22 -1.376714829e-01 4.24 -1.183983275e-01 4.26 -9.863332066e-02 4.28 -7.463983834e-02 4.30 -4.401770015e-02 4.32 -5.803450745e-03 4.34 3.989985895e-02 4.36 9.225038869e-02 4.38 1.498875899e-01 4.40 2.111053686e-01 4.42 2.740282523e-01 4.44 3.367514104e-01 4.46 3.974511783e-01 4.48 4.544653643e-01 4.50 5.063526569e-01 4.52 5.519338315e-01 4.54 5.903332377e-01 4.56 6.209706366e-01 4.58 6.435482133e-01 4.60 6.580316892e-01 4.62 6.646251917e-01 4.64 6.637371123e-01 4.66 6.559411475e-01 4.68 6.419341724e-01 4.70 6.224949850e-01 4.72 5.984405126e-01 4.74 5.705971757e-01 4.76 5.397762247e-01 4.78 5.067611039e-01 4.80 4.722941923e-01 4.82 4.370587993e-01 4.84 4.016726677e-01 4.86 3.666844234e-01 4.88 3.325712347e-01 4.90 2.997382437e-01 4.92 2.685190729e-01 4.94 2.391769296e-01 4.96 2.119071118e-01 4.98 1.868407709e-01 5.00 1.640496963e-01 5.02 1.435232891e-01 5.04 1.251100798e-01 5.06 1.086389791e-01 5.08 9.395263813e-02 5.10 8.090728643e-02 5.12 6.937154644e-02 5.14 5.922443056e-02 5.16 5.035355069e-02 5.18 4.265349128e-02 5.20 3.602370325e-02 5.22 3.036765596e-02 5.24 2.559347977e-02 5.26 2.161011004e-02 5.28 1.832568296e-02 5.30 1.564747907e-02 5.32 1.348233323e-02 5.34 1.173849903e-02 5.36 1.032785252e-02 5.38 9.168912533e-03 5.40 8.189835274e-03 5.42 7.331260248e-03 5.44 6.548009536e-03 5.46 5.809928854e-03 5.48 5.101391251e-03 5.50 4.419778249e-03 5.52 3.773122790e-03 5.54 3.171312818e-03 5.56 2.615566902e-03 5.58 2.108509782e-03 5.60 1.654011894e-03 5.62 1.255821130e-03 5.64 9.165348048e-04 5.66 6.369741928e-04 5.68 4.159024773e-04 5.70 2.498786502e-04 5.72 1.335360280e-04 5.74 5.963260223e-05 5.76 1.943253606e-05 5.78 3.122189604e-06 5.80 1.174976824e-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