# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Ni # implementation = 2025--Sharifi-H--Cr-Ti-Ni--LAMMPS--ipr1 # composition = CrNi2Ti # 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 2025-07-01 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 4.162917434e+02 4.162917434e+02 1.00 4.043720702e+02 4.043720702e+02 1.02 3.910903360e+02 3.910903360e+02 1.04 3.766181352e+02 3.766181352e+02 1.06 3.611695213e+02 3.611695213e+02 1.08 3.449758835e+02 3.449758835e+02 1.10 3.282686015e+02 3.282686015e+02 1.12 3.112675375e+02 3.112675375e+02 1.14 2.941738483e+02 2.941738483e+02 1.16 2.771657413e+02 2.771657413e+02 1.18 2.605412410e+02 2.605412410e+02 1.20 2.445135481e+02 2.445135481e+02 1.22 2.290608294e+02 2.290608294e+02 1.24 2.141777895e+02 2.141777895e+02 1.26 1.998694877e+02 1.998694877e+02 1.28 1.861460328e+02 1.861460328e+02 1.30 1.730188404e+02 1.730188404e+02 1.32 1.604980937e+02 1.604980937e+02 1.34 1.485911214e+02 1.485911214e+02 1.36 1.373014575e+02 1.373014575e+02 1.38 1.266284134e+02 1.266284134e+02 1.40 1.165670114e+02 1.165670114e+02 1.42 1.071081683e+02 1.071081683e+02 1.44 9.823904600e+01 9.823904600e+01 1.46 8.994350379e+01 8.994350379e+01 1.48 8.220260256e+01 8.220260256e+01 1.50 7.499512627e+01 7.499512627e+01 1.52 6.829809353e+01 6.829809353e+01 1.54 6.208724298e+01 6.208724298e+01 1.56 5.633748166e+01 5.633748166e+01 1.58 5.102328406e+01 5.102328406e+01 1.60 4.611904199e+01 4.611904199e+01 1.62 4.159936700e+01 4.159936700e+01 1.64 3.743934463e+01 3.743934463e+01 1.66 3.361474290e+01 3.361474290e+01 1.68 3.010217838e+01 3.010217838e+01 1.70 2.687924400e+01 2.687924400e+01 1.72 2.392460240e+01 2.392460240e+01 1.74 2.121804941e+01 2.121804941e+01 1.76 1.874054875e+01 1.874054875e+01 1.78 1.647423511e+01 1.647423511e+01 1.80 1.440240057e+01 1.440240057e+01 1.82 1.250953999e+01 1.250953999e+01 1.84 1.078129098e+01 1.078129098e+01 1.86 9.204340041e+00 9.204340041e+00 1.88 7.766382887e+00 7.766382887e+00 1.90 6.456077173e+00 6.456077173e+00 1.92 5.262984181e+00 5.262984181e+00 1.94 4.177511260e+00 4.177511260e+00 1.96 3.190856739e+00 3.190856739e+00 1.98 2.294956037e+00 2.294956037e+00 2.00 1.482416239e+00 1.482416239e+00 2.02 7.464332575e-01 7.464332575e-01 2.04 8.073768196e-02 8.073768196e-02 2.06 -5.204466286e-01 -5.204466286e-01 2.08 -1.062439259e+00 -1.062439259e+00 2.10 -1.550128925e+00 -1.550128925e+00 2.12 -1.988014263e+00 -1.988014263e+00 2.14 -2.380239817e+00 -2.380239817e+00 2.16 -2.730623280e+00 -2.730623280e+00 2.18 -3.042679887e+00 -3.042679887e+00 2.20 -3.319643392e+00 -3.319643392e+00 2.22 -3.564468409e+00 -3.564468409e+00 2.24 -3.779860812e+00 -3.779860812e+00 2.26 -3.968315265e+00 -3.968315265e+00 2.28 -4.132131484e+00 -4.132131484e+00 2.30 -4.273428836e+00 -4.273428836e+00 2.32 -4.394159921e+00 -4.394159921e+00 2.34 -4.496123152e+00 -4.496123152e+00 2.36 -4.580974456e+00 -4.580974456e+00 2.38 -4.650243933e+00 -4.650243933e+00 2.40 -4.705533182e+00 -4.705533182e+00 2.42 -4.748515069e+00 -4.748515069e+00 2.44 -4.780620212e+00 -4.780620212e+00 2.46 -4.803013481e+00 -4.803013481e+00 2.48 -4.816721245e+00 -4.816721245e+00 2.50 -4.822656428e+00 -4.822656428e+00 2.52 -4.821630918e+00 -4.821630918e+00 2.54 -4.814366684e+00 -4.814366684e+00 2.56 -4.801505733e+00 -4.801505733e+00 2.58 -4.783619042e+00 -4.783619042e+00 2.60 -4.761214565e+00 -4.761214565e+00 2.62 -4.734744398e+00 -4.734744398e+00 2.64 -4.704611177e+00 -4.704611177e+00 2.66 -4.671173790e+00 -4.671173790e+00 2.68 -4.634752447e+00 -4.634752447e+00 2.70 -4.595633198e+00 -4.595633198e+00 2.72 -4.554071943e+00 -4.554071943e+00 2.74 -4.510297994e+00 -4.510297994e+00 2.76 -4.464517235e+00 -4.464517235e+00 2.78 -4.416914940e+00 -4.416914940e+00 2.80 -4.367658264e+00 -4.367658264e+00 2.82 -4.316898469e+00 -4.316898469e+00 2.84 -4.264772903e+00 -4.264772903e+00 2.86 -4.211406781e+00 -4.211406781e+00 2.88 -4.156914777e+00 -4.156914777e+00 2.90 -4.101402490e+00 -4.101402490e+00 2.92 -4.044967783e+00 -4.044967783e+00 2.94 -3.987702039e+00 -3.987702039e+00 2.96 -3.929691360e+00 -3.929691360e+00 2.98 -3.871017713e+00 -3.871017713e+00 3.00 -3.811760071e+00 -3.811760071e+00 3.02 -3.751995535e+00 -3.751995535e+00 3.04 -3.691800463e+00 -3.691800463e+00 3.06 -3.631251603e+00 -3.631251603e+00 3.08 -3.570427221e+00 -3.570427221e+00 3.10 -3.509408202e+00 -3.509408202e+00 3.12 -3.448279089e+00 -3.448279089e+00 3.14 -3.387128990e+00 -3.387128990e+00 3.16 -3.326052293e+00 -3.326052293e+00 3.18 -3.265149070e+00 -3.265149070e+00 3.20 -3.204525075e+00 -3.204525075e+00 3.22 -3.144291194e+00 -3.144291194e+00 3.24 -3.084562275e+00 -3.084562275e+00 3.26 -3.025455236e+00 -3.025455236e+00 3.28 -2.967086460e+00 -2.967086460e+00 3.30 -2.909568554e+00 -2.909568554e+00 3.32 -2.853006630e+00 -2.853006630e+00 3.34 -2.797494405e+00 -2.797494405e+00 3.36 -2.743110469e+00 -2.743110469e+00 3.38 -2.689915114e+00 -2.689915114e+00 3.40 -2.637948119e+00 -2.637948119e+00 3.42 -2.587227784e+00 -2.587227784e+00 3.44 -2.537751366e+00 -2.537751366e+00 3.46 -2.489496913e+00 -2.489496913e+00 3.48 -2.442426304e+00 -2.442426304e+00 3.50 -2.396489145e+00 -2.396489145e+00 3.52 -2.351627100e+00 -2.351627100e+00 3.54 -2.307778187e+00 -2.307778187e+00 3.56 -2.264880630e+00 -2.264880630e+00 3.58 -2.222875933e+00 -2.222875933e+00 3.60 -2.181710990e+00 -2.181710990e+00 3.62 -2.141339184e+00 -2.141339184e+00 3.64 -2.101720540e+00 -2.101720540e+00 3.66 -2.062821132e+00 -2.062821132e+00 3.68 -2.024611966e+00 -2.024611966e+00 3.70 -1.987067616e+00 -1.987067616e+00 3.72 -1.950164834e+00 -1.950164834e+00 3.74 -1.913881317e+00 -1.913881317e+00 3.76 -1.878194735e+00 -1.878194735e+00 3.78 -1.843082078e+00 -1.843082078e+00 3.80 -1.808519301e+00 -1.808519301e+00 3.82 -1.774481240e+00 -1.774481240e+00 3.84 -1.740941753e+00 -1.740941753e+00 3.86 -1.707874041e+00 -1.707874041e+00 3.88 -1.675251127e+00 -1.675251127e+00 3.90 -1.643046456e+00 -1.643046456e+00 3.92 -1.611234599e+00 -1.611234599e+00 3.94 -1.579792030e+00 -1.579792030e+00 3.96 -1.548697920e+00 -1.548697920e+00 3.98 -1.517934896e+00 -1.517934896e+00 4.00 -1.487489696e+00 -1.487489696e+00 4.02 -1.457353637e+00 -1.457353637e+00 4.04 -1.427522865e+00 -1.427522865e+00 4.06 -1.397998316e+00 -1.397998316e+00 4.08 -1.368785404e+00 -1.368785404e+00 4.10 -1.339893448e+00 -1.339893448e+00 4.12 -1.311334893e+00 -1.311334893e+00 4.14 -1.283124389e+00 -1.283124389e+00 4.16 -1.255277820e+00 -1.255277820e+00 4.18 -1.227811357e+00 -1.227811357e+00 4.20 -1.200740610e+00 -1.200740610e+00 4.22 -1.174079933e+00 -1.174079933e+00 4.24 -1.147841900e+00 -1.147841900e+00 4.26 -1.122078243e+00 -1.122078243e+00 4.28 -1.097619345e+00 -1.097619345e+00 4.30 -1.076254866e+00 -1.076254866e+00 4.32 -1.055925341e+00 -1.055925341e+00 4.34 -1.032187714e+00 -1.032187714e+00 4.36 -1.008570328e+00 -1.008570328e+00 4.38 -9.854014541e-01 -9.854014541e-01 4.40 -9.626791998e-01 -9.626791998e-01 4.42 -9.404008839e-01 -9.404008839e-01 4.44 -9.185632095e-01 -9.185632095e-01 4.46 -8.971623991e-01 -8.971623991e-01 4.48 -8.761942971e-01 -8.761942971e-01 4.50 -8.556544442e-01 -8.556544442e-01 4.52 -8.355381328e-01 -8.355381328e-01 4.54 -8.158404456e-01 -8.158404456e-01 4.56 -7.965562862e-01 -7.965562862e-01 4.58 -7.776804014e-01 -7.776804014e-01 4.60 -7.592074002e-01 -7.592074002e-01 4.62 -7.411317705e-01 -7.411317705e-01 4.64 -7.234478937e-01 -7.234478937e-01 4.66 -7.061500578e-01 -7.061500578e-01 4.68 -6.892324708e-01 -6.892324708e-01 4.70 -6.726892719e-01 -6.726892719e-01 4.72 -6.565145434e-01 -6.565145434e-01 4.74 -6.407023207e-01 -6.407023207e-01 4.76 -6.252466030e-01 -6.252466030e-01 4.78 -6.101413623e-01 -6.101413623e-01 4.80 -5.953805525e-01 -5.953805525e-01 4.82 -5.809581178e-01 -5.809581178e-01 4.84 -5.668680008e-01 -5.668680008e-01 4.86 -5.531041495e-01 -5.531041495e-01 4.88 -5.396605247e-01 -5.396605247e-01 4.90 -5.265311060e-01 -5.265311060e-01 4.92 -5.126143392e-01 -5.126143392e-01 4.94 -4.840940782e-01 -4.840940782e-01 4.96 -4.047699199e-01 -4.047699199e-01 4.98 -2.248111686e-01 -2.248111686e-01 5.00 -1.399887303e-22 -1.401201751e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00