# 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 = AlCo2 # 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 -4.241194847e+02 0.92 -3.954529113e+02 0.94 -3.691469510e+02 0.96 -3.446350697e+02 0.98 -3.226315375e+02 1.00 -3.033500788e+02 1.02 -2.862018841e+02 1.04 -2.703973921e+02 1.06 -2.555061808e+02 1.08 -2.414581740e+02 1.10 -2.280067561e+02 1.12 -2.147865998e+02 1.14 -2.016190145e+02 1.16 -1.885201152e+02 1.18 -1.758063125e+02 1.20 -1.639794687e+02 1.22 -1.533660801e+02 1.24 -1.438808502e+02 1.26 -1.352890603e+02 1.28 -1.273525028e+02 1.30 -1.199545662e+02 1.32 -1.130352070e+02 1.34 -1.065176984e+02 1.36 -1.003763247e+02 1.38 -9.462486190e+01 1.40 -8.920447603e+01 1.42 -8.399670291e+01 1.44 -7.892250917e+01 1.46 -7.390569249e+01 1.48 -6.890320301e+01 1.50 -6.394713777e+01 1.52 -5.911306588e+01 1.54 -5.446463437e+01 1.56 -5.001231763e+01 1.58 -4.572049148e+01 1.60 -4.155772144e+01 1.62 -3.750842235e+01 1.64 -3.359405864e+01 1.66 -2.982078808e+01 1.68 -2.616128419e+01 1.70 -2.260204691e+01 1.72 -1.915403499e+01 1.74 -1.582887847e+01 1.76 -1.265137892e+01 1.78 -9.638395822e+00 1.80 -6.833255016e+00 1.82 -4.634419583e+00 1.84 -3.026879044e+00 1.86 -1.904926824e+00 1.88 -1.164692925e+00 1.90 -7.115357923e-01 1.92 -4.674269926e-01 1.94 -3.745176361e-01 1.96 -3.886326608e-01 1.98 -4.715049332e-01 2.00 -5.917560934e-01 2.02 -7.271981623e-01 2.04 -8.768697400e-01 2.06 -1.047527804e+00 2.08 -1.238927520e+00 2.10 -1.442607301e+00 2.12 -1.652292767e+00 2.14 -1.863792677e+00 2.16 -2.072454988e+00 2.18 -2.272406242e+00 2.20 -2.456812387e+00 2.22 -2.621101691e+00 2.24 -2.765563798e+00 2.26 -2.891794963e+00 2.28 -3.001439486e+00 2.30 -3.096268181e+00 2.32 -3.178328514e+00 2.34 -3.249354058e+00 2.36 -3.310702676e+00 2.38 -3.363350283e+00 2.40 -3.407729895e+00 2.42 -3.444096691e+00 2.44 -3.472846756e+00 2.46 -3.494382782e+00 2.48 -3.509271444e+00 2.50 -3.518187786e+00 2.52 -3.521317153e+00 2.54 -3.518472456e+00 2.56 -3.509460880e+00 2.58 -3.494155475e+00 2.60 -3.472692375e+00 2.62 -3.445345850e+00 2.64 -3.412555885e+00 2.66 -3.374890745e+00 2.68 -3.332868585e+00 2.70 -3.286987924e+00 2.72 -3.237752327e+00 2.74 -3.185658771e+00 2.76 -3.131227328e+00 2.78 -3.075034284e+00 2.80 -3.017725436e+00 2.82 -2.959920804e+00 2.84 -2.902097960e+00 2.86 -2.844531116e+00 2.88 -2.787194841e+00 2.90 -2.729962208e+00 2.92 -2.672782408e+00 2.94 -2.615570286e+00 2.96 -2.558285599e+00 2.98 -2.500989034e+00 3.00 -2.443803836e+00 3.02 -2.386953256e+00 3.04 -2.330704351e+00 3.06 -2.275214243e+00 3.08 -2.220539344e+00 3.10 -2.166711633e+00 3.12 -2.113769264e+00 3.14 -2.061773061e+00 3.16 -2.010850930e+00 3.18 -1.961170998e+00 3.20 -1.912932016e+00 3.22 -1.866255883e+00 3.24 -1.821176839e+00 3.26 -1.777674182e+00 3.28 -1.735673824e+00 3.30 -1.695052863e+00 3.32 -1.655652155e+00 3.34 -1.617294712e+00 3.36 -1.579810849e+00 3.38 -1.543057826e+00 3.40 -1.506944331e+00 3.42 -1.471462587e+00 3.44 -1.436636219e+00 3.46 -1.402494282e+00 3.48 -1.369054526e+00 3.50 -1.336309727e+00 3.52 -1.304229442e+00 3.54 -1.272791173e+00 3.56 -1.241955214e+00 3.58 -1.211663431e+00 3.60 -1.181850565e+00 3.62 -1.152445845e+00 3.64 -1.123374141e+00 3.66 -1.094570590e+00 3.68 -1.065974385e+00 3.70 -1.037522816e+00 3.72 -1.009151147e+00 3.74 -9.807909336e-01 3.76 -9.523732153e-01 3.78 -9.238301494e-01 3.80 -8.950955509e-01 3.82 -8.661053029e-01 3.84 -8.367978997e-01 3.86 -8.071169214e-01 3.88 -7.770277766e-01 3.90 -7.465093895e-01 3.92 -7.155446651e-01 3.94 -6.841284811e-01 3.96 -6.522761477e-01 3.98 -6.200135617e-01 4.00 -5.873764024e-01 4.02 -5.544106319e-01 4.04 -5.211731041e-01 4.06 -4.877314166e-01 4.08 -4.541637659e-01 4.10 -4.205587824e-01 4.12 -3.870156707e-01 4.14 -3.536377895e-01 4.16 -3.205290340e-01 4.18 -2.878019157e-01 4.20 -2.555822431e-01 4.22 -2.240291322e-01 4.24 -1.933169732e-01 4.26 -1.637269833e-01 4.28 -1.379013745e-01 4.30 -1.195985131e-01 4.32 -1.108695468e-01 4.34 -1.122697654e-01 4.36 -1.231625189e-01 4.38 -1.420092696e-01 4.40 -1.666449374e-01 4.42 -1.945377375e-01 4.44 -2.230296010e-01 4.46 -2.495557594e-01 4.48 -2.718361441e-01 4.50 -2.880328364e-01 4.52 -2.968925843e-01 4.54 -2.980134626e-01 4.56 -2.917474836e-01 4.58 -2.789855200e-01 4.60 -2.610019790e-01 4.62 -2.392804044e-01 4.64 -2.153353713e-01 4.66 -1.905548985e-01 4.68 -1.660820710e-01 4.70 -1.427502731e-01 4.72 -1.210735946e-01 4.74 -1.012772273e-01 4.76 -8.335807673e-02 4.78 -6.715276850e-02 4.80 -5.241516710e-02 4.82 -3.888701573e-02 4.84 -2.633683510e-02 4.86 -1.458705359e-02 4.88 -3.527148234e-03 4.90 6.886522508e-03 4.92 1.664078424e-02 4.94 2.568312501e-02 4.96 3.392687845e-02 4.98 4.121639630e-02 5.00 4.742993255e-02 5.02 5.251185406e-02 5.04 5.647493982e-02 5.06 5.938502223e-02 5.08 6.133545155e-02 5.10 6.242934184e-02 5.12 6.277165127e-02 5.14 6.246141567e-02 5.16 6.158473620e-02 5.18 6.020936297e-02 5.20 5.838154057e-02 5.22 5.612762990e-02 5.24 5.346547941e-02 5.26 5.040925465e-02 5.28 4.697855379e-02 5.30 4.320842085e-02 5.32 3.915621878e-02 5.34 3.490385210e-02 5.36 3.055473133e-02 5.38 2.622589135e-02 5.40 2.203702962e-02 5.42 1.809885860e-02 5.44 1.450278757e-02 5.46 1.131459001e-02 5.48 8.571629553e-03 5.50 6.284532754e-03 5.52 4.440831935e-03 5.54 3.007886281e-03 5.56 1.935534093e-03 5.58 1.166558331e-03 5.60 6.425125646e-04 5.62 3.075760664e-04 5.64 1.112654391e-04 5.66 1.048203715e-05 5.68 -2.964938629e-05 5.70 -3.582621894e-05 5.72 -2.684766653e-05 5.74 -1.460793076e-05 5.76 -5.378804417e-06 5.78 -9.237847062e-07 5.80 -2.094573111e-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