# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = Cu3Ti # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 5.419150725e+02 nan nan 0.92 4.797102740e+02 nan nan 0.94 4.247022757e+02 nan nan 0.96 3.762139763e+02 nan nan 0.98 3.333142120e+02 5.173427099e+02 nan 1.00 2.947701968e+02 4.647957511e+02 nan 1.02 2.602895422e+02 4.159688810e+02 5.605629105e+02 1.04 2.295909495e+02 3.710407467e+02 5.043194985e+02 1.06 2.023674198e+02 3.300312041e+02 4.523789366e+02 1.08 1.783041666e+02 2.928488724e+02 4.047688611e+02 1.10 1.570909480e+02 2.593272321e+02 3.613999473e+02 1.12 1.384302370e+02 2.292517639e+02 3.221025823e+02 1.14 1.220423451e+02 2.023801532e+02 2.866547155e+02 1.16 1.076683314e+02 1.784571368e+02 2.548028213e+02 1.18 9.507132500e+01 1.572252121e+02 2.262774713e+02 1.20 8.403673615e+01 1.384321850e+02 2.008047372e+02 1.22 7.437171094e+01 1.218363075e+02 1.781143617e+02 1.24 6.590408940e+01 1.072095977e+02 1.579454483e+02 1.26 5.848106077e+01 9.433980029e+01 1.400502568e+02 1.28 5.196765543e+01 8.303134296e+01 1.241965625e+02 1.30 4.624517132e+01 7.310556757e+01 1.101689463e+02 1.32 4.120960623e+01 6.440044355e+01 9.776928980e+01 1.34 3.677013979e+01 5.676992733e+01 8.681669669e+01 1.36 3.284769861e+01 5.008309214e+01 7.714701291e+01 1.38 2.937361901e+01 4.422311481e+01 6.861206643e+01 1.40 2.628841921e+01 3.908619327e+01 6.107873342e+01 1.42 2.354068242e+01 3.458044207e+01 5.442790170e+01 1.44 2.108604934e+01 3.062479961e+01 4.855338398e+01 1.46 1.888631678e+01 2.714797567e+01 4.336082305e+01 1.48 1.690863496e+01 2.408745213e+01 3.876660715e+01 1.50 1.512479713e+01 2.138854774e+01 3.469684023e+01 1.52 1.351061360e+01 1.900355416e+01 3.108637631e+01 1.54 1.204536222e+01 1.689094231e+01 2.787791366e+01 1.56 1.071130754e+01 1.501464060e+01 2.502115606e+01 1.58 9.493282016e+00 1.334338282e+01 2.247204278e+01 1.60 8.378321406e+00 1.185012067e+01 2.019204428e+01 1.62 7.355348813e+00 1.051149891e+01 1.814752445e+01 1.64 6.414901266e+00 9.307387640e+00 1.630916494e+01 1.66 5.548893339e+00 8.220466671e+00 1.465144739e+01 1.68 4.750391297e+00 7.235858522e+00 1.315219104e+01 1.70 4.013343480e+00 6.340804481e+00 1.179214014e+01 1.72 3.332412994e+00 5.524378173e+00 1.055459728e+01 1.74 2.702885109e+00 4.777231787e+00 9.425099065e+00 1.76 2.120587319e+00 4.091377462e+00 8.391129202e+00 1.78 1.581805882e+00 3.459991141e+00 7.441865786e+00 1.80 1.083203557e+00 2.877216591e+00 6.567959370e+00 1.82 6.217710453e-01 2.338015274e+00 5.761337931e+00 1.84 1.947895594e-01 1.838053617e+00 5.015036376e+00 1.86 -2.002021853e-01 1.373605411e+00 4.323047520e+00 1.88 -5.654370775e-01 9.414668829e-01 3.680191957e+00 1.90 -9.029451934e-01 5.388831284e-01 3.082004895e+00 1.92 -1.214576327e+00 1.634843109e-01 2.524637654e+00 1.94 -1.502019804e+00 -1.867695292e-01 2.004772095e+00 1.96 -1.766821890e+00 -5.136361099e-01 1.519546457e+00 1.98 -2.010401111e+00 -8.186354194e-01 1.066486131e+00 2.00 -2.234061740e+00 -1.103096463e+00 6.434316005e-01 2.02 -2.439005654e+00 -1.368189219e+00 2.484881763e-01 2.04 -2.626343093e+00 -1.614948108e+00 -1.200116373e-01 2.06 -2.797109227e+00 -1.844311036e+00 -4.635685190e-01 2.08 -2.952283429e+00 -2.057165865e+00 -7.835874260e-01 2.10 -3.092794638e+00 -2.254359985e+00 -1.081394058e+00 2.12 -3.219523717e+00 -2.436702068e+00 -1.358239596e+00 2.14 -3.333305711e+00 -2.604963737e+00 -1.615305133e+00 2.16 -3.434932011e+00 -2.759881169e+00 -1.853705824e+00 2.18 -3.525152425e+00 -2.902156626e+00 -2.074494777e+00 2.20 -3.604677166e+00 -3.032459926e+00 -2.278666703e+00 2.22 -3.674178753e+00 -3.151429855e+00 -2.467161337e+00 2.24 -3.734293826e+00 -3.259675510e+00 -2.640866638e+00 2.26 -3.785624892e+00 -3.357777598e+00 -2.800621805e+00 2.28 -3.828741985e+00 -3.446289670e+00 -2.947220084e+00 2.30 -3.864184262e+00 -3.525739313e+00 -3.081411420e+00 2.32 -3.892461519e+00 -3.596629284e+00 -3.203904932e+00 2.34 -3.914055648e+00 -3.659438600e+00 -3.315371242e+00 2.36 -3.929422024e+00 -3.714623580e+00 -3.416444654e+00 2.38 -3.938990831e+00 -3.762618848e+00 -3.507725210e+00 2.40 -3.943168324e+00 -3.803838287e+00 -3.589780608e+00 2.42 -3.942338040e+00 -3.838675955e+00 -3.663148015e+00 2.44 -3.936861947e+00 -3.867506968e+00 -3.728335763e+00 2.46 -3.927081540e+00 -3.890688334e+00 -3.785824949e+00 2.48 -3.913318894e+00 -3.908559762e+00 -3.836070933e+00 2.50 -3.895877654e+00 -3.921444434e+00 -3.879504752e+00 2.52 -3.875043991e+00 -3.929649737e+00 -3.916534452e+00 2.54 -3.851087503e+00 -3.933467977e+00 -3.947546333e+00 2.56 -3.824262080e+00 -3.933177051e+00 -3.972906134e+00 2.58 -3.794806723e+00 -3.929041093e+00 -3.992960137e+00 2.60 -3.762946325e+00 -3.921311098e+00 -4.008036215e+00 2.62 -3.728892415e+00 -3.910225513e+00 -4.018444818e+00 2.64 -3.692843864e+00 -3.896010804e+00 -4.024479903e+00 2.66 -3.654987555e+00 -3.878882001e+00 -4.026419806e+00 2.68 -3.615499027e+00 -3.859043216e+00 -4.024528077e+00 2.70 -3.574543076e+00 -3.836688142e+00 -4.019054252e+00 2.72 -3.532274340e+00 -3.812000528e+00 -4.010234596e+00 2.74 -3.488837838e+00 -3.785154636e+00 -3.998292798e+00 2.76 -3.444369500e+00 -3.756315675e+00 -3.983440627e+00 2.78 -3.398996654e+00 -3.725640219e+00 -3.965878553e+00 2.80 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-3.360653985e+00 3.16 -2.485158203e+00 -2.950777408e+00 -3.318243382e+00 3.18 -2.438652299e+00 -2.905967666e+00 -3.275472048e+00 3.20 -2.392583716e+00 -2.861188990e+00 -3.232400729e+00 3.22 -2.346975748e+00 -2.816483688e+00 -3.189086597e+00 3.24 -2.301849488e+00 -2.771891274e+00 -3.145583440e+00 3.26 -2.257223960e+00 -2.727448613e+00 -3.101941821e+00 3.28 -2.213116248e+00 -2.683190052e+00 -3.058209253e+00 3.30 -2.169541619e+00 -2.639147548e+00 -3.014430344e+00 3.32 -2.126513633e+00 -2.595350794e+00 -2.970646949e+00 3.34 -2.084044255e+00 -2.551827329e+00 -2.926898310e+00 3.36 -2.042143952e+00 -2.508602654e+00 -2.883221182e+00 3.38 -2.000821796e+00 -2.465700337e+00 -2.839649968e+00 3.40 -1.960085549e+00 -2.423142113e+00 -2.796216834e+00 3.42 -1.919941754e+00 -2.380947982e+00 -2.752951822e+00 3.44 -1.880395811e+00 -2.339136301e+00 -2.709882960e+00 3.46 -1.841452058e+00 -2.297723868e+00 -2.667036365e+00 3.48 -1.803113839e+00 -2.256726013e+00 -2.624459854e+00 3.50 -1.765383577e+00 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