# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = Al2C # 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 4.592334098e+02 0.80 4.175962568e+02 0.82 3.804857613e+02 0.84 3.468497911e+02 0.86 3.164041762e+02 0.88 2.889761783e+02 0.90 2.645161320e+02 0.92 2.426016622e+02 0.94 2.227447693e+02 0.96 2.044547570e+02 0.98 1.875806096e+02 1.00 1.720925848e+02 1.02 1.578932239e+02 1.04 1.449584084e+02 1.06 1.333116671e+02 1.08 1.228398189e+02 1.10 1.134649248e+02 1.12 1.049555644e+02 1.14 9.715539479e+01 1.16 8.992745866e+01 1.18 8.319457529e+01 1.20 7.671265894e+01 1.22 7.042696515e+01 1.24 6.429753759e+01 1.26 5.827633064e+01 1.28 5.239469878e+01 1.30 4.683526489e+01 1.32 4.204346978e+01 1.34 3.783121151e+01 1.36 3.389537904e+01 1.38 3.025904017e+01 1.40 2.698291217e+01 1.42 2.413397246e+01 1.44 2.174816813e+01 1.46 1.961616860e+01 1.48 1.763878388e+01 1.50 1.581998233e+01 1.52 1.415040854e+01 1.54 1.262838369e+01 1.56 1.125192748e+01 1.58 9.999282924e+00 1.60 8.826923272e+00 1.62 7.731272068e+00 1.64 6.710515637e+00 1.66 5.762597575e+00 1.68 4.885134302e+00 1.70 4.075351618e+00 1.72 3.330050376e+00 1.74 2.640875606e+00 1.76 1.995224985e+00 1.78 1.385275238e+00 1.80 8.099557562e-01 1.82 2.693710757e-01 1.84 -2.364060744e-01 1.86 -7.073735887e-01 1.88 -1.143633519e+00 1.90 -1.545426083e+00 1.92 -1.913167468e+00 1.94 -2.247491388e+00 1.96 -2.549290598e+00 1.98 -2.819751415e+00 2.00 -3.060372685e+00 2.02 -3.272961423e+00 2.04 -3.462987824e+00 2.06 -3.635730406e+00 2.08 -3.792257779e+00 2.10 -3.933574800e+00 2.12 -4.061501236e+00 2.14 -4.182638157e+00 2.16 -4.297539320e+00 2.18 -4.405496642e+00 2.20 -4.505896202e+00 2.22 -4.598226696e+00 2.24 -4.682076782e+00 2.26 -4.755633471e+00 2.28 -4.806352278e+00 2.30 -4.830248879e+00 2.32 -4.826211610e+00 2.34 -4.793630903e+00 2.36 -4.732451853e+00 2.38 -4.643209617e+00 2.40 -4.527043208e+00 2.42 -4.385683886e+00 2.44 -4.221416308e+00 2.46 -4.037013860e+00 2.48 -3.835786060e+00 2.50 -3.623658860e+00 2.52 -3.404860596e+00 2.54 -3.182789494e+00 2.56 -2.961018211e+00 2.58 -2.743239909e+00 2.60 -2.533211373e+00 2.62 -2.334694574e+00 2.64 -2.151394758e+00 2.66 -1.986886681e+00 2.68 -1.844512362e+00 2.70 -1.727229478e+00 2.72 -1.637399792e+00 2.74 -1.576539127e+00 2.76 -1.542510216e+00 2.78 -1.513436206e+00 2.80 -1.484448297e+00 2.82 -1.455580527e+00 2.84 -1.426864184e+00 2.86 -1.398327971e+00 2.88 -1.369998166e+00 2.90 -1.341898763e+00 2.92 -1.314051619e+00 2.94 -1.286476578e+00 2.96 -1.259191600e+00 2.98 -1.232212877e+00 3.00 -1.203665150e+00 3.02 -1.168952425e+00 3.04 -1.128293431e+00 3.06 -1.082181478e+00 3.08 -1.031139580e+00 3.10 -9.757212996e-01 3.12 -9.165117282e-01 3.14 -8.541283627e-01 3.16 -7.892216346e-01 3.18 -7.224748334e-01 3.20 -6.546031332e-01 3.22 -5.863513911e-01 3.24 -5.184903421e-01 3.26 -4.518107727e-01 3.28 -3.871152404e-01 3.30 -3.252069302e-01 3.32 -2.668753350e-01 3.34 -2.128786351e-01 3.36 -1.639229616e-01 3.38 -1.206391493e-01 3.40 -8.355810344e-02 3.42 -5.308644878e-02 3.44 -2.948459390e-02 3.46 -1.284960216e-02 3.48 -3.105184497e-03 3.50 0.000000000e+00 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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