# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Fe # implementation = 2025--Sharifi-H--Cu-Cr-Fe--LAMMPS--ipr1 # composition = CrCuFe2 # 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 2.384898673e+02 2.384898673e+02 1.00 2.095693811e+02 2.095693811e+02 1.02 1.842473667e+02 1.842473667e+02 1.04 1.621393151e+02 1.621393151e+02 1.06 1.428777515e+02 1.428777515e+02 1.08 1.261197464e+02 1.261197464e+02 1.10 1.115509765e+02 1.115509765e+02 1.12 9.888737087e+01 9.888737087e+01 1.14 8.787510040e+01 8.787510040e+01 1.16 7.828947051e+01 7.828947051e+01 1.18 6.993314597e+01 6.993314597e+01 1.20 6.263396151e+01 6.263396151e+01 1.22 5.624255042e+01 5.624255042e+01 1.24 5.062995579e+01 5.062995579e+01 1.26 4.568530489e+01 4.568530489e+01 1.28 4.131361384e+01 4.131361384e+01 1.30 3.743375190e+01 3.743375190e+01 1.32 3.397658641e+01 3.397658641e+01 1.34 3.088331791e+01 3.088331791e+01 1.36 2.810396003e+01 2.810396003e+01 1.38 2.559607976e+01 2.559607976e+01 1.40 2.332369833e+01 2.332369833e+01 1.42 2.125632399e+01 2.125632399e+01 1.44 1.936811999e+01 1.936811999e+01 1.46 1.763718888e+01 1.763718888e+01 1.48 1.604496000e+01 1.604496000e+01 1.50 1.457566829e+01 1.457566829e+01 1.52 1.321591303e+01 1.321591303e+01 1.54 1.195428717e+01 1.195428717e+01 1.56 1.078108373e+01 1.078108373e+01 1.58 9.688016078e+00 9.688016078e+00 1.60 8.667978517e+00 8.667978517e+00 1.62 7.714861246e+00 7.714861246e+00 1.64 6.823393706e+00 6.823393706e+00 1.66 5.989014963e+00 5.989014963e+00 1.68 5.207767084e+00 5.207767084e+00 1.70 4.476206066e+00 4.476206066e+00 1.72 3.791321686e+00 3.791321686e+00 1.74 3.150427029e+00 3.150427029e+00 1.76 2.551075076e+00 2.551075076e+00 1.78 1.991025875e+00 1.991025875e+00 1.80 1.468210044e+00 1.468210044e+00 1.82 9.806791193e-01 9.806791193e-01 1.84 5.265911003e-01 5.265911003e-01 1.86 1.041993449e-01 1.041993449e-01 1.88 -2.881700785e-01 -2.881700785e-01 1.90 -6.521190627e-01 -6.521190627e-01 1.92 -9.892010628e-01 -9.892010628e-01 1.94 -1.300958864e+00 -1.300958864e+00 1.96 -1.588865650e+00 -1.588865650e+00 1.98 -1.854316121e+00 -1.854316121e+00 2.00 -2.098630333e+00 -2.098630333e+00 2.02 -2.323057382e+00 -2.323057382e+00 2.04 -2.528778936e+00 -2.528778936e+00 2.06 -2.716912619e+00 -2.716912619e+00 2.08 -2.888515261e+00 -2.888515261e+00 2.10 -3.044585993e+00 -3.044585993e+00 2.12 -3.186069212e+00 -3.186069212e+00 2.14 -3.313857070e+00 -3.313857070e+00 2.16 -3.428791030e+00 -3.428791030e+00 2.18 -3.531672824e+00 -3.531672824e+00 2.20 -3.623274557e+00 -3.623274557e+00 2.22 -3.704324098e+00 -3.704324098e+00 2.24 -3.775505306e+00 -3.775505306e+00 2.26 -3.837460790e+00 -3.837460790e+00 2.28 -3.890794487e+00 -3.890794487e+00 2.30 -3.936074072e+00 -3.936074072e+00 2.32 -3.973833198e+00 -3.973833198e+00 2.34 -4.004573597e+00 -4.004573597e+00 2.36 -4.028767045e+00 -4.028767045e+00 2.38 -4.046857185e+00 -4.046857185e+00 2.40 -4.059261252e+00 -4.059261252e+00 2.42 -4.066375303e+00 -4.066375303e+00 2.44 -4.068582346e+00 -4.068582346e+00 2.46 -4.066243257e+00 -4.066243257e+00 2.48 -4.059695989e+00 -4.059695989e+00 2.50 -4.049257044e+00 -4.049257044e+00 2.52 -4.035222846e+00 -4.035222846e+00 2.54 -4.017871026e+00 -4.017871026e+00 2.56 -3.997461613e+00 -3.997461613e+00 2.58 -3.974238152e+00 -3.974238152e+00 2.60 -3.948428749e+00 -3.948428749e+00 2.62 -3.920247038e+00 -3.920247038e+00 2.64 -3.889893097e+00 -3.889893097e+00 2.66 -3.857554291e+00 -3.857554291e+00 2.68 -3.823406069e+00 -3.823406069e+00 2.70 -3.787612705e+00 -3.787612705e+00 2.72 -3.750327994e+00 -3.750327994e+00 2.74 -3.711695896e+00 -3.711695896e+00 2.76 -3.671851146e+00 -3.671851146e+00 2.78 -3.630919825e+00 -3.630919825e+00 2.80 -3.589019884e+00 -3.589019884e+00 2.82 -3.546261649e+00 -3.546261649e+00 2.84 -3.502748282e+00 -3.502748282e+00 2.86 -3.458576222e+00 -3.458576222e+00 2.88 -3.413835591e+00 -3.413835591e+00 2.90 -3.368610576e+00 -3.368610576e+00 2.92 -3.322979795e+00 -3.322979795e+00 2.94 -3.277016626e+00 -3.277016626e+00 2.96 -3.230789529e+00 -3.230789529e+00 2.98 -3.184362340e+00 -3.184362340e+00 3.00 -3.137794547e+00 -3.137794547e+00 3.02 -3.091167460e+00 -3.091167460e+00 3.04 -3.044850651e+00 -3.044850651e+00 3.06 -2.998998711e+00 -2.998998711e+00 3.08 -2.952370434e+00 -2.952370434e+00 3.10 -2.905826406e+00 -2.905826406e+00 3.12 -2.859421623e+00 -2.859421623e+00 3.14 -2.813191634e+00 -2.813191634e+00 3.16 -2.767169338e+00 -2.767169338e+00 3.18 -2.721385145e+00 -2.721385145e+00 3.20 -2.675867123e+00 -2.675867123e+00 3.22 -2.630641138e+00 -2.630641138e+00 3.24 -2.585730991e+00 -2.585730991e+00 3.26 -2.541158532e+00 -2.541158532e+00 3.28 -2.496943789e+00 -2.496943789e+00 3.30 -2.453105069e+00 -2.453105069e+00 3.32 -2.409659065e+00 -2.409659065e+00 3.34 -2.366620954e+00 -2.366620954e+00 3.36 -2.324004491e+00 -2.324004491e+00 3.38 -2.281822089e+00 -2.281822089e+00 3.40 -2.240084908e+00 -2.240084908e+00 3.42 -2.198802927e+00 -2.198802927e+00 3.44 -2.157985022e+00 -2.157985022e+00 3.46 -2.117639027e+00 -2.117639027e+00 3.48 -2.077771805e+00 -2.077771805e+00 3.50 -2.038389306e+00 -2.038389306e+00 3.52 -1.999496623e+00 -1.999496623e+00 3.54 -1.961098052e+00 -1.961098052e+00 3.56 -1.923197134e+00 -1.923197134e+00 3.58 -1.885796712e+00 -1.885796712e+00 3.60 -1.848898971e+00 -1.848898971e+00 3.62 -1.812505484e+00 -1.812505484e+00 3.64 -1.776617249e+00 -1.776617249e+00 3.66 -1.741234732e+00 -1.741234732e+00 3.68 -1.706357898e+00 -1.706357898e+00 3.70 -1.671986250e+00 -1.671986250e+00 3.72 -1.638118856e+00 -1.638118856e+00 3.74 -1.604754384e+00 -1.604754384e+00 3.76 -1.571891129e+00 -1.571891129e+00 3.78 -1.539527038e+00 -1.539527038e+00 3.80 -1.507659740e+00 -1.507659740e+00 3.82 -1.476286566e+00 -1.476286566e+00 3.84 -1.445404573e+00 -1.445404573e+00 3.86 -1.415010568e+00 -1.415010568e+00 3.88 -1.385101123e+00 -1.385101123e+00 3.90 -1.355672602e+00 -1.355672602e+00 3.92 -1.326721171e+00 -1.326721171e+00 3.94 -1.298242819e+00 -1.298242819e+00 3.96 -1.270233377e+00 -1.270233377e+00 3.98 -1.242688527e+00 -1.242688527e+00 4.00 -1.215603822e+00 -1.215603822e+00 4.02 -1.188974695e+00 -1.188974695e+00 4.04 -1.162796477e+00 -1.162796477e+00 4.06 -1.137064403e+00 -1.137064403e+00 4.08 -1.111773630e+00 -1.111773630e+00 4.10 -1.086919242e+00 -1.086919242e+00 4.12 -1.062496264e+00 -1.062496264e+00 4.14 -1.038499669e+00 -1.038499669e+00 4.16 -1.014924392e+00 -1.014924392e+00 4.18 -9.917653294e-01 -9.917653294e-01 4.20 -9.690173567e-01 -9.690173567e-01 4.22 -9.466753301e-01 -9.466753301e-01 4.24 -9.247340956e-01 -9.247340956e-01 4.26 -9.029453653e-01 -9.029453653e-01 4.28 -8.761568506e-01 -8.761568506e-01 4.30 -8.242072358e-01 -8.242072358e-01 4.32 -7.145489665e-01 -7.145489665e-01 4.34 -6.909924494e-01 -6.909924494e-01 4.36 -6.765968742e-01 -6.765968742e-01 4.38 -6.624936976e-01 -6.624936976e-01 4.40 -6.486685824e-01 -6.486685824e-01 4.42 -6.351092646e-01 -6.351092646e-01 4.44 -6.218053560e-01 -6.218053560e-01 4.46 -6.087481156e-01 -6.087481156e-01 4.48 -5.959302071e-01 -5.959302071e-01 4.50 -5.833454600e-01 -5.833454600e-01 4.52 -5.709886445e-01 -5.709886445e-01 4.54 -5.588552691e-01 -5.588552691e-01 4.56 -5.469414060e-01 -5.469414060e-01 4.58 -5.352435448e-01 -5.352435448e-01 4.60 -5.237584757e-01 -5.237584757e-01 4.62 -5.124831978e-01 -5.124831978e-01 4.64 -5.014148509e-01 -5.014148509e-01 4.66 -4.905506662e-01 -4.905506662e-01 4.68 -4.798879315e-01 -4.798879315e-01 4.70 -4.694239683e-01 -4.694239683e-01 4.72 -4.591561176e-01 -4.591561176e-01 4.74 -4.490817306e-01 -4.490817306e-01 4.76 -4.391981648e-01 -4.391981648e-01 4.78 -4.295027811e-01 -4.295027811e-01 4.80 -4.199929441e-01 -4.199929441e-01 4.82 -4.106660220e-01 -4.106660220e-01 4.84 -4.015193875e-01 -4.015193875e-01 4.86 -3.925504195e-01 -3.925504195e-01 4.88 -3.837565039e-01 -3.837565039e-01 4.90 -3.751350352e-01 -3.751350352e-01 4.92 -3.658680394e-01 -3.658680394e-01 4.94 -3.457077958e-01 -3.457077958e-01 4.96 -2.881795953e-01 -2.881795953e-01 4.98 -1.585560811e-01 -1.585560811e-01 5.00 -1.313517094e-22 -1.311854880e-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 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