# 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 = CrNi2 # 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 -3.872248355e+02 0.92 -3.597853917e+02 0.94 -3.347188063e+02 0.96 -3.116620571e+02 0.98 -2.903680705e+02 1.00 -2.706349315e+02 1.02 -2.522667791e+02 1.04 -2.351859304e+02 1.06 -2.193540220e+02 1.08 -2.047714338e+02 1.10 -1.913400159e+02 1.12 -1.789159758e+02 1.14 -1.674322532e+02 1.16 -1.568238904e+02 1.18 -1.470244318e+02 1.20 -1.379802940e+02 1.22 -1.296378613e+02 1.24 -1.219324783e+02 1.26 -1.147809941e+02 1.28 -1.081075259e+02 1.30 -1.018162814e+02 1.32 -9.582961489e+01 1.34 -9.007489978e+01 1.36 -8.448602150e+01 1.38 -7.903093011e+01 1.40 -7.370386410e+01 1.42 -6.847895440e+01 1.44 -6.331610586e+01 1.46 -5.817546633e+01 1.48 -5.302803242e+01 1.50 -4.786173940e+01 1.52 -4.268755934e+01 1.54 -3.752895704e+01 1.56 -3.242199331e+01 1.58 -2.740448220e+01 1.60 -2.250546143e+01 1.62 -1.774733929e+01 1.64 -1.316067052e+01 1.66 -9.048503417e+00 1.68 -6.080446008e+00 1.70 -4.023349343e+00 1.72 -2.637969537e+00 1.74 -1.736474905e+00 1.76 -1.176002815e+00 1.78 -8.466492687e-01 1.80 -6.643494452e-01 1.82 -5.684155864e-01 1.84 -5.291228170e-01 1.86 -5.409166947e-01 1.88 -5.926434747e-01 1.90 -6.912423213e-01 1.92 -8.432026162e-01 1.94 -1.036723280e+00 1.96 -1.252363602e+00 1.98 -1.476108502e+00 2.00 -1.698895033e+00 2.02 -1.914865126e+00 2.04 -2.120809582e+00 2.06 -2.315685078e+00 2.08 -2.499961769e+00 2.10 -2.674130153e+00 2.12 -2.838494092e+00 2.14 -2.992598745e+00 2.16 -3.135077325e+00 2.18 -3.263969145e+00 2.20 -3.376115867e+00 2.22 -3.469420942e+00 2.24 -3.544448124e+00 2.26 -3.602680931e+00 2.28 -3.645737687e+00 2.30 -3.675383955e+00 2.32 -3.693675273e+00 2.34 -3.702406423e+00 2.36 -3.703059341e+00 2.38 -3.696830685e+00 2.40 -3.684512170e+00 2.42 -3.666746494e+00 2.44 -3.644234432e+00 2.46 -3.617709314e+00 2.48 -3.588001899e+00 2.50 -3.555951615e+00 2.52 -3.521769568e+00 2.54 -3.485219539e+00 2.56 -3.445961344e+00 2.58 -3.403727721e+00 2.60 -3.358561512e+00 2.62 -3.310637784e+00 2.64 -3.260203467e+00 2.66 -3.207571315e+00 2.68 -3.152815804e+00 2.70 -3.095797268e+00 2.72 -3.036403989e+00 2.74 -2.974505416e+00 2.76 -2.909978281e+00 2.78 -2.842782235e+00 2.80 -2.773048857e+00 2.82 -2.700933844e+00 2.84 -2.626527331e+00 2.86 -2.549781003e+00 2.88 -2.470475232e+00 2.90 -2.388339429e+00 2.92 -2.303392265e+00 2.94 -2.215788278e+00 2.96 -2.126071198e+00 2.98 -2.034928875e+00 3.00 -1.943152494e+00 3.02 -1.851670190e+00 3.04 -1.761400595e+00 3.06 -1.673082284e+00 3.08 -1.587182600e+00 3.10 -1.503989638e+00 3.12 -1.423724840e+00 3.14 -1.346560752e+00 3.16 -1.272629575e+00 3.18 -1.202025969e+00 3.20 -1.134735080e+00 3.22 -1.070692252e+00 3.24 -1.009852419e+00 3.26 -9.521893235e-01 3.28 -8.976920196e-01 3.30 -8.463480247e-01 3.32 -7.981137764e-01 3.34 -7.528815437e-01 3.36 -7.104717806e-01 3.38 -6.706227529e-01 3.40 -6.330414560e-01 3.42 -5.975426968e-01 3.44 -5.639537074e-01 3.46 -5.321170081e-01 3.48 -5.019107049e-01 3.50 -4.732557465e-01 3.52 -4.461139473e-01 3.54 -4.204801510e-01 3.56 -3.963708880e-01 3.58 -3.737657534e-01 3.60 -3.525658677e-01 3.62 -3.326666574e-01 3.64 -3.139689657e-01 3.66 -2.963969724e-01 3.68 -2.798849572e-01 3.70 -2.643695832e-01 3.72 -2.497898118e-01 3.74 -2.360867787e-01 3.76 -2.232038527e-01 3.78 -2.110863488e-01 3.80 -1.996816479e-01 3.82 -1.889389239e-01 3.84 -1.788091875e-01 3.86 -1.692467948e-01 3.88 -1.602218772e-01 3.90 -1.517120443e-01 3.92 -1.436950304e-01 3.94 -1.361482558e-01 3.96 -1.290490273e-01 3.98 -1.223745283e-01 4.00 -1.161019590e-01 4.02 -1.102084711e-01 4.04 -1.046711814e-01 4.06 -9.946714762e-02 4.08 -9.457342726e-02 4.10 -8.996695636e-02 4.12 -8.562454686e-02 4.14 -8.151293564e-02 4.16 -7.758285766e-02 4.18 -7.378348556e-02 4.20 -7.007133143e-02 4.22 -6.639740240e-02 4.24 -6.268664308e-02 4.26 -5.888074931e-02 4.28 -5.493795973e-02 4.30 -5.083128758e-02 4.32 -4.654649492e-02 4.34 -4.208047149e-02 4.36 -3.743960910e-02 4.38 -3.263843727e-02 4.40 -2.769836541e-02 4.42 -2.264654737e-02 4.44 -1.751506149e-02 4.46 -1.234017466e-02 4.48 -7.161745970e-03 4.50 -2.023213133e-03 4.52 3.028735644e-03 4.54 7.944142709e-03 4.56 1.267575983e-02 4.58 1.717632099e-02 4.60 2.139745157e-02 4.62 2.529078493e-02 4.64 2.880917615e-02 4.66 3.190965630e-02 4.68 3.455595325e-02 4.70 3.672208232e-02 4.72 3.839479351e-02 4.74 3.957600070e-02 4.76 4.028301617e-02 4.78 4.055899480e-02 4.80 4.046203935e-02 4.82 4.003788086e-02 4.84 3.933320962e-02 4.86 3.839536357e-02 4.88 3.726927977e-02 4.90 3.599571877e-02 4.92 3.460987308e-02 4.94 3.314098271e-02 4.96 3.161247103e-02 4.98 3.004245539e-02 5.00 2.844448070e-02 5.02 2.682844387e-02 5.04 2.520240419e-02 5.06 2.358304857e-02 5.08 2.199186838e-02 5.10 2.044862150e-02 5.12 1.897103849e-02 5.14 1.757449369e-02 5.16 1.627174240e-02 5.18 1.507253473e-02 5.20 1.398328159e-02 5.22 1.300642308e-02 5.24 1.213916699e-02 5.26 1.137471125e-02 5.28 1.070265547e-02 5.30 1.010909750e-02 5.32 9.576930416e-03 5.34 9.086746316e-03 5.36 8.617980342e-03 5.38 8.150544840e-03 5.40 7.666629821e-03 5.42 7.152589429e-03 5.44 6.600597778e-03 5.46 6.009830061e-03 5.48 5.387113162e-03 5.50 4.746741640e-03 5.52 4.109646385e-03 5.54 3.495400165e-03 5.56 2.912069578e-03 5.58 2.367798621e-03 5.60 1.871079896e-03 5.62 1.429526472e-03 5.64 1.048845778e-03 5.66 7.321769139e-04 5.68 4.798218285e-04 5.70 2.891640270e-04 5.72 1.548987420e-04 5.74 6.928675368e-05 5.76 2.262183035e-05 5.78 3.640513579e-06 5.80 1.420456003e-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