# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = Fe2Mn # 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 5.337317282e+02 0.92 4.931664969e+02 0.94 4.560984656e+02 0.96 4.221848403e+02 0.98 3.911210214e+02 1.00 3.626357769e+02 1.02 3.364871089e+02 1.04 3.124586902e+02 1.06 2.903567888e+02 1.08 2.700076093e+02 1.10 2.512549827e+02 1.12 2.339583561e+02 1.14 2.179910424e+02 1.16 2.032386865e+02 1.18 1.895979228e+02 1.20 1.769751965e+02 1.22 1.652857246e+02 1.24 1.544525808e+02 1.26 1.444058866e+02 1.28 1.350820938e+02 1.30 1.264233499e+02 1.32 1.183769328e+02 1.34 1.108947475e+02 1.36 1.039328789e+02 1.38 9.745119025e+01 1.40 9.141296559e+01 1.42 8.578458913e+01 1.44 8.053525717e+01 1.46 7.563672005e+01 1.48 7.106304976e+01 1.50 6.679043056e+01 1.52 6.279697065e+01 1.54 5.906253188e+01 1.56 5.556857594e+01 1.58 5.229802548e+01 1.60 4.923513809e+01 1.62 4.636539222e+01 1.64 4.367538385e+01 1.66 4.115273235e+01 1.68 3.878599527e+01 1.70 3.656459063e+01 1.72 3.447872623e+01 1.74 3.251933536e+01 1.76 3.067801803e+01 1.78 2.894698743e+01 1.80 2.731902109e+01 1.82 2.578741616e+01 1.84 2.434594858e+01 1.86 2.298883573e+01 1.88 2.171070218e+01 1.90 2.067861136e+01 1.92 2.141371498e+01 1.94 2.327499999e+01 1.96 2.541056776e+01 1.98 2.731222280e+01 2.00 2.871011385e+01 2.02 2.949384455e+01 2.04 2.965508563e+01 2.06 2.924663736e+01 2.08 2.835385606e+01 2.10 2.707531029e+01 2.12 2.551021932e+01 2.14 2.375078273e+01 2.16 2.187797481e+01 2.18 1.995971936e+01 2.20 1.805063758e+01 2.22 1.619277595e+01 2.24 1.441690448e+01 2.26 1.274408998e+01 2.28 1.118733859e+01 2.30 9.753181615e+00 2.32 8.443127598e+00 2.34 7.254937597e+00 2.36 6.183710716e+00 2.38 5.222780313e+00 2.40 4.364432976e+00 2.42 3.600468979e+00 2.44 2.922624210e+00 2.46 2.322875101e+00 2.48 1.793646079e+00 2.50 1.327935594e+00 2.52 9.193439014e-01 2.54 5.619793629e-01 2.56 2.503510709e-01 2.58 -2.076609669e-02 2.60 -2.566120710e-01 2.62 -4.633231301e-01 2.64 -6.540934869e-01 2.66 -9.881062502e-01 2.68 -1.133779535e+00 2.70 -1.234689058e+00 2.72 -1.307743945e+00 2.74 -1.359530006e+00 2.76 -1.393988417e+00 2.78 -1.413952790e+00 2.80 -1.421655024e+00 2.82 -1.418940908e+00 2.84 -1.407379366e+00 2.86 -1.388325533e+00 2.88 -1.362961101e+00 2.90 -1.332322327e+00 2.92 -1.297320809e+00 2.94 -1.258759670e+00 2.96 -1.217346669e+00 2.98 -1.173705153e+00 3.00 -1.128383369e+00 3.02 -1.081862548e+00 3.04 -1.034563987e+00 3.06 -9.868553021e-01 3.08 -9.390560077e-01 3.10 -8.914425051e-01 3.12 -8.442525530e-01 3.14 -7.976893046e-01 3.16 -7.519249410e-01 3.18 -7.071039551e-01 3.20 -6.633461259e-01 3.22 -6.207492036e-01 3.24 -5.793913443e-01 3.26 -5.393333147e-01 3.28 -5.006204859e-01 3.30 -4.632846404e-01 3.32 -4.273456073e-01 3.34 -3.928127399e-01 3.36 -3.596862541e-01 3.38 -3.279584355e-01 3.40 -2.976147302e-01 3.42 -2.686347286e-01 3.44 -2.409930512e-01 3.46 -2.146601459e-01 3.48 -1.896030046e-01 3.50 -1.657858057e-01 3.52 -1.431704890e-01 3.54 -1.217172698e-01 3.56 -1.013850967e-01 3.58 -8.213205778e-02 3.60 -6.391574056e-02 3.62 -4.669354902e-02 3.64 -3.042298137e-02 3.66 -1.506187231e-02 3.68 -5.686026599e-04 3.70 1.309772114e-02 3.72 2.597711440e-02 3.74 3.810858665e-02 3.76 4.953003684e-02 3.78 6.027816869e-02 3.80 7.038842527e-02 3.82 7.989494002e-02 3.84 8.883050290e-02 3.86 9.722654045e-02 3.88 1.051131074e-01 3.90 1.125188893e-01 3.92 1.194712139e-01 3.94 1.259960713e-01 3.96 1.321181399e-01 3.98 1.378608191e-01 4.00 1.432462656e-01 4.02 1.482954346e-01 4.04 1.530281228e-01 4.06 1.574630141e-01 4.08 1.616177270e-01 4.10 1.655088616e-01 4.12 1.691520482e-01 4.14 1.725619949e-01 4.16 1.757525348e-01 4.18 1.787366721e-01 4.20 1.815266275e-01 4.22 1.841338810e-01 4.24 1.865692149e-01 4.26 1.888427531e-01 4.28 1.909640004e-01 4.30 1.929418785e-01 4.32 1.947847613e-01 4.34 1.965005076e-01 4.36 1.980964923e-01 4.38 1.995796360e-01 4.40 2.009564325e-01 4.42 2.022329749e-01 4.44 2.034149800e-01 4.46 2.045078117e-01 4.48 2.055165021e-01 4.50 2.064457720e-01 4.52 2.073000501e-01 4.54 2.080834903e-01 4.56 2.087999890e-01 4.58 2.094532006e-01 4.60 2.100465521e-01 4.62 2.105832569e-01 4.64 2.110663281e-01 4.66 2.114985906e-01 4.68 2.118826924e-01 4.70 2.122211153e-01 4.72 2.125161855e-01 4.74 2.127700829e-01 4.76 2.129848499e-01 4.78 2.131624002e-01 4.80 2.133045265e-01 4.82 2.134129083e-01 4.84 2.134891186e-01 4.86 2.135346310e-01 4.88 2.135508256e-01 4.90 2.135389954e-01 4.92 2.127181232e-01 4.94 2.011590760e-01 4.96 1.554673436e-01 4.98 6.389169089e-02 5.00 -1.982621590e-23 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 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