# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Foster-M-E-Sills-R-B--Fe-Ni-Cr # implementation = 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr2 # 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 nan 0.90 5.795406288e+02 0.92 5.287401775e+02 0.94 4.827753580e+02 0.96 4.411099062e+02 0.98 4.032928164e+02 1.00 3.689018752e+02 1.02 3.375806682e+02 1.04 3.090803784e+02 1.06 2.831526072e+02 1.08 2.594787435e+02 1.10 2.377862205e+02 1.12 2.179196885e+02 1.14 1.997741025e+02 1.16 1.832099310e+02 1.18 1.680455979e+02 1.20 1.541194312e+02 1.22 1.413217567e+02 1.24 1.295737965e+02 1.26 1.188055102e+02 1.28 1.089433423e+02 1.30 9.990137310e+01 1.32 9.158841425e+01 1.34 8.392639502e+01 1.36 7.685740161e+01 1.38 7.033645896e+01 1.40 6.432350718e+01 1.42 5.878135036e+01 1.44 5.367713481e+01 1.46 4.898178655e+01 1.48 4.466508957e+01 1.50 4.069168187e+01 1.52 3.702422570e+01 1.54 3.363091854e+01 1.56 3.048930239e+01 1.58 2.758411085e+01 1.60 2.490322929e+01 1.62 2.243512671e+01 1.64 2.016780839e+01 1.66 1.808817635e+01 1.68 1.618155666e+01 1.70 1.443097041e+01 1.72 1.281874969e+01 1.74 1.133000971e+01 1.76 9.956113591e+00 1.78 8.694747776e+00 1.80 7.545157706e+00 1.82 6.501891982e+00 1.84 5.552618113e+00 1.86 4.681879270e+00 1.88 3.876751233e+00 1.90 3.129623520e+00 1.92 2.437103721e+00 1.94 1.797541781e+00 1.96 1.209385521e+00 1.98 6.707677757e-01 2.00 1.795235353e-01 2.02 -2.666949367e-01 2.04 -6.703631580e-01 2.06 -1.034059674e+00 2.08 -1.360422221e+00 2.10 -1.652076788e+00 2.12 -1.911560128e+00 2.14 -2.141260081e+00 2.16 -2.343386128e+00 2.18 -2.519990642e+00 2.20 -2.673027869e+00 2.22 -2.804431833e+00 2.24 -2.916186630e+00 2.26 -3.010358354e+00 2.28 -3.089079038e+00 2.30 -3.154489318e+00 2.32 -3.208661954e+00 2.34 -3.253530790e+00 2.36 -3.290840903e+00 2.38 -3.322115058e+00 2.40 -3.348613626e+00 2.42 -3.371260582e+00 2.44 -3.390531686e+00 2.46 -3.406345322e+00 2.48 -3.418038130e+00 2.50 -3.424507566e+00 2.52 -3.424537816e+00 2.54 -3.417223118e+00 2.56 -3.402321151e+00 2.58 -3.380378526e+00 2.60 -3.352574184e+00 2.62 -3.320364909e+00 2.64 -3.285102406e+00 2.66 -3.247793699e+00 2.68 -3.209221677e+00 2.70 -3.169886254e+00 2.72 -3.129996581e+00 2.74 -3.089628635e+00 2.76 -3.048820570e+00 2.78 -3.007413373e+00 2.80 -2.965034041e+00 2.82 -2.921391646e+00 2.84 -2.876283153e+00 2.86 -2.829583149e+00 2.88 -2.781246406e+00 2.90 -2.731314530e+00 2.92 -2.679921159e+00 2.94 -2.627290016e+00 2.96 -2.573722978e+00 2.98 -2.519577196e+00 3.00 -2.465233782e+00 3.02 -2.411062659e+00 3.04 -2.357388956e+00 3.06 -2.304467310e+00 3.08 -2.252467491e+00 3.10 -2.201472981e+00 3.12 -2.151491226e+00 3.14 -2.102471967e+00 3.16 -2.054329258e+00 3.18 -2.006962838e+00 3.20 -1.960275631e+00 3.22 -1.914185745e+00 3.24 -1.868632719e+00 3.26 -1.823578995e+00 3.28 -1.779007905e+00 3.30 -1.734919843e+00 3.32 -1.691327725e+00 3.34 -1.648252708e+00 3.36 -1.605720577e+00 3.38 -1.563758990e+00 3.40 -1.522395533e+00 3.42 -1.481656447e+00 3.44 -1.441565742e+00 3.46 -1.402145444e+00 3.48 -1.363414261e+00 3.50 -1.325388431e+00 3.52 -1.288081965e+00 3.54 -1.251505845e+00 3.56 -1.215668917e+00 3.58 -1.180577759e+00 3.60 -1.146236818e+00 3.62 -1.112648524e+00 3.64 -1.079813382e+00 3.66 -1.047730035e+00 3.68 -1.016395298e+00 3.70 -9.858041532e-01 3.72 -9.559496921e-01 3.74 -9.268230070e-01 3.76 -8.984130224e-01 3.78 -8.707062501e-01 3.80 -8.436865028e-01 3.82 -8.173345348e-01 3.84 -7.916276689e-01 3.86 -7.665394325e-01 3.88 -7.420392424e-01 3.90 -7.180922339e-01 3.92 -6.946592966e-01 3.94 -6.716973896e-01 3.96 -6.491602344e-01 3.98 -6.269994256e-01 4.00 -6.051659774e-01 4.02 -5.836122859e-01 4.04 -5.622944082e-01 4.06 -5.411745264e-01 4.08 -5.202233845e-01 4.10 -4.994224791e-01 4.12 -4.787657582e-01 4.14 -4.582606251e-01 4.16 -4.379280845e-01 4.18 -4.178019667e-01 4.20 -3.979272545e-01 4.22 -3.783576482e-01 4.24 -3.591525799e-01 4.26 -3.403739571e-01 4.28 -3.220829226e-01 4.30 -3.043369051e-01 4.32 -2.871871769e-01 4.34 -2.706770527e-01 4.36 -2.548407700e-01 4.38 -2.397030149e-01 4.40 -2.252789831e-01 4.42 -2.115748424e-01 4.44 -1.985884266e-01 4.46 -1.863100484e-01 4.48 -1.747233139e-01 4.50 -1.638058987e-01 4.52 -1.535302675e-01 4.54 -1.438643659e-01 4.56 -1.347723246e-01 4.58 -1.262152255e-01 4.60 -1.181519670e-01 4.62 -1.105402502e-01 4.64 -1.033376741e-01 4.66 -9.650291290e-02 4.68 -8.999691406e-02 4.70 -8.378405676e-02 4.72 -7.783318594e-02 4.74 -7.211845184e-02 4.76 -6.661989241e-02 4.78 -6.132371125e-02 4.80 -5.622222400e-02 4.82 -5.131347941e-02 4.84 -4.660057467e-02 4.86 -4.209060841e-02 4.88 -3.779402737e-02 4.90 -3.372255923e-02 4.92 -2.988858866e-02 4.94 -2.630373366e-02 4.96 -2.297774481e-02 4.98 -1.991767150e-02 5.00 -1.712716439e-02 5.02 -1.460607327e-02 5.04 -1.235032062e-02 5.06 -1.035164308e-02 5.08 -8.597796686e-03 5.10 -7.075454522e-03 5.12 -5.768504619e-03 5.14 -4.658727927e-03 5.16 -3.726671498e-03 5.18 -2.952433396e-03 5.20 -2.316334333e-03 5.22 -1.799463300e-03 5.24 -1.384094108e-03 5.26 -1.053977475e-03 5.28 -7.945191688e-04 5.30 -5.926811138e-04 5.32 -4.376915129e-04 5.34 -3.199615272e-04 5.36 -2.314766377e-04 5.38 -1.657185528e-04 5.40 -1.173994110e-04 5.42 -8.229418319e-05 5.44 -5.707680543e-05 5.46 -3.916674596e-05 5.48 -2.659032886e-05 5.50 -1.785913244e-05 5.52 -1.186616514e-05 5.54 -7.799335233e-06 5.56 -5.070917418e-06 5.58 -3.261238445e-06 5.60 -2.075368799e-06 5.62 -1.300159950e-06 5.64 -8.095094325e-07 5.66 -4.984723726e-07 5.68 -3.035598134e-07 5.70 -1.828192784e-07 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