# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Stukowski-A-Sadigh-B-Erhart-P-Caro-A--Fe-Cr # implementation = 2009--Stukowski-A--Fe-Cr--LAMMPS--ipr1 # composition = CrFe2 # 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 5.572366858e+02 0.90 5.014004601e+02 0.92 4.514360531e+02 0.94 4.066729761e+02 0.96 3.666155740e+02 0.98 3.308371090e+02 1.00 2.988793675e+02 1.02 2.701543707e+02 1.04 2.442105088e+02 1.06 2.207797179e+02 1.08 1.996011458e+02 1.10 1.804828838e+02 1.12 1.632321124e+02 1.14 1.476642941e+02 1.16 1.336073281e+02 1.18 1.208843936e+02 1.20 1.093314050e+02 1.22 9.881045139e+01 1.24 8.920247268e+01 1.26 8.040539734e+01 1.28 7.236975538e+01 1.30 6.502741895e+01 1.32 5.832968482e+01 1.34 5.223341339e+01 1.36 4.669931684e+01 1.38 4.168175666e+01 1.40 3.713398248e+01 1.42 3.301307516e+01 1.44 2.928440374e+01 1.46 2.591856568e+01 1.48 2.288616227e+01 1.50 2.015954517e+01 1.52 1.771368509e+01 1.54 1.552251884e+01 1.56 1.355926429e+01 1.58 1.179673798e+01 1.60 1.020820131e+01 1.62 8.773283198e+00 1.64 7.476455818e+00 1.66 6.304060426e+00 1.68 5.244561018e+00 1.70 4.287759791e+00 1.72 3.424377673e+00 1.74 2.644913553e+00 1.76 1.931536139e+00 1.78 1.280444414e+00 1.80 6.904850263e-01 1.82 1.604564611e-01 1.84 -3.107223510e-01 1.86 -7.245530547e-01 1.88 -1.083561666e+00 1.90 -1.389651867e+00 1.92 -1.652122548e+00 1.94 -1.879347711e+00 1.96 -2.079744375e+00 1.98 -2.241034886e+00 2.00 -2.369571587e+00 2.02 -2.476377524e+00 2.04 -2.569934205e+00 2.06 -2.652093883e+00 2.08 -2.724249515e+00 2.10 -2.787659733e+00 2.12 -2.843187279e+00 2.14 -2.891411807e+00 2.16 -2.932780659e+00 2.18 -2.967757405e+00 2.20 -2.997137909e+00 2.22 -3.021935702e+00 2.24 -3.043840102e+00 2.26 -3.064524205e+00 2.28 -3.085050142e+00 2.30 -3.106196087e+00 2.32 -3.128505796e+00 2.34 -3.151622826e+00 2.36 -3.174634515e+00 2.38 -3.196272692e+00 2.40 -3.214716385e+00 2.42 -3.228099489e+00 2.44 -3.236542166e+00 2.46 -3.240385402e+00 2.48 -3.239585259e+00 2.50 -3.234111349e+00 2.52 -3.223989245e+00 2.54 -3.209454850e+00 2.56 -3.190827686e+00 2.58 -3.168433339e+00 2.60 -3.142529198e+00 2.62 -3.113291567e+00 2.64 -3.080855974e+00 2.66 -3.045335833e+00 2.68 -3.006850386e+00 2.70 -2.965521709e+00 2.72 -2.921494027e+00 2.74 -2.874985458e+00 2.76 -2.826235208e+00 2.78 -2.775482638e+00 2.80 -2.722974632e+00 2.82 -2.668952929e+00 2.84 -2.613624460e+00 2.86 -2.557189851e+00 2.88 -2.499778497e+00 2.90 -2.441460247e+00 2.92 -2.382397406e+00 2.94 -2.322760226e+00 2.96 -2.262720093e+00 2.98 -2.202447675e+00 3.00 -2.142115983e+00 3.02 -2.081920261e+00 3.04 -2.022143424e+00 3.06 -1.962947528e+00 3.08 -1.904334944e+00 3.10 -1.846303440e+00 3.12 -1.788849802e+00 3.14 -1.731971050e+00 3.16 -1.675665483e+00 3.18 -1.619930870e+00 3.20 -1.564766397e+00 3.22 -1.510183242e+00 3.24 -1.456286266e+00 3.26 -1.403227133e+00 3.28 -1.351160492e+00 3.30 -1.300242304e+00 3.32 -1.250600490e+00 3.34 -1.202253613e+00 3.36 -1.155191517e+00 3.38 -1.109403816e+00 3.40 -1.064877205e+00 3.42 -1.021598269e+00 3.44 -9.795510698e-01 3.46 -9.387169859e-01 3.48 -8.990739685e-01 3.50 -8.605966257e-01 3.52 -8.232546438e-01 3.54 -7.870127495e-01 3.56 -7.518273408e-01 3.58 -7.176476816e-01 3.60 -6.844125000e-01 3.62 -6.520480669e-01 3.64 -6.204642797e-01 3.66 -5.895693915e-01 3.68 -5.593037392e-01 3.70 -5.296145973e-01 3.72 -5.004604418e-01 3.74 -4.718435358e-01 3.76 -4.437781881e-01 3.78 -4.162792927e-01 3.80 -3.893633147e-01 3.82 -3.630465592e-01 3.84 -3.373474177e-01 3.86 -3.122855105e-01 3.88 -2.878831232e-01 3.90 -2.641620416e-01 3.92 -2.411399242e-01 3.94 -2.188625905e-01 3.96 -1.969974592e-01 3.98 -1.776738209e-01 4.00 -1.590978203e-01 4.02 -1.370998871e-01 4.04 -1.126871198e-01 4.06 -9.048593698e-02 4.08 -7.258918620e-02 4.10 -5.921673149e-02 4.12 -4.974316039e-02 4.14 -4.331652159e-02 4.16 -3.911480771e-02 4.18 -3.639266169e-02 4.20 -2.104027674e-02 4.22 -3.316709047e-02 4.24 -3.153397330e-02 4.26 -3.001125087e-02 4.28 -2.859446163e-02 4.30 -2.727914401e-02 4.32 -2.606083643e-02 4.34 -2.493507732e-02 4.36 -2.389740511e-02 4.38 -2.294335824e-02 4.40 -2.206847513e-02 4.42 -2.126829421e-02 4.44 -2.053835391e-02 4.46 -1.987419267e-02 4.48 -1.927134891e-02 4.50 -1.872536105e-02 4.52 -1.823176754e-02 4.54 -1.778610680e-02 4.56 -1.738391727e-02 4.58 -1.702073736e-02 4.60 -1.669212759e-02 4.62 -1.639414846e-02 4.64 -1.612335617e-02 4.66 -1.587632810e-02 4.68 -1.564964166e-02 4.70 -1.543987424e-02 4.72 -1.524409883e-02 4.74 -1.506137013e-02 4.76 -1.489123826e-02 4.78 -1.473325333e-02 4.80 -1.458696547e-02 4.82 -1.445192478e-02 4.84 -1.432768137e-02 4.86 -1.421378535e-02 4.88 -1.410978684e-02 4.90 -1.401523596e-02 4.92 -1.392968280e-02 4.94 -1.385267749e-02 4.96 -1.378377013e-02 4.98 -1.372251084e-02 5.00 -1.366844973e-02 5.02 -1.362113691e-02 5.04 -1.358012250e-02 5.06 -1.354495660e-02 5.08 -1.351518933e-02 5.10 -1.349037080e-02 5.12 -1.347005112e-02 5.14 -1.345378040e-02 5.16 -1.344110876e-02 5.18 -1.343158631e-02 5.20 -1.342476316e-02 5.22 -1.342018943e-02 5.24 -1.341741521e-02 5.26 -1.341599063e-02 5.28 -1.341546581e-02 5.30 -1.341539084e-02 5.32 -1.341539084e-02 5.34 -1.341539084e-02 5.36 -1.341539084e-02 5.38 -1.341539084e-02 5.40 -1.341539084e-02 5.42 -1.341539084e-02 5.44 -1.341539084e-02 5.46 -1.341539084e-02 5.48 -1.341539084e-02 5.50 -1.341539084e-02 5.52 -1.341539084e-02 5.54 -1.341539084e-02 5.56 -1.341539084e-02 5.58 -1.341539084e-02 5.60 -1.341539084e-02 5.62 -1.341539084e-02 5.64 -1.341539084e-02 5.66 -1.341539084e-02 5.68 -1.341539084e-02 5.70 -1.341539084e-02 5.72 -1.341539084e-02 5.74 -1.341539084e-02 5.76 -1.341539084e-02 5.78 -1.341539084e-02 5.80 -1.341539084e-02 5.82 -1.341539084e-02 5.84 -1.341539084e-02 5.86 -1.341539084e-02 5.88 -1.341539084e-02 5.90 -1.341539084e-02 5.92 -1.341539084e-02 5.94 -1.341539084e-02 5.96 -1.341539084e-02 5.98 -1.341539084e-02 6.00 -1.341539084e-02