# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Ta2TiZr # 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 2024-03-01 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 2.001904875e+02 2.001904875e+02 1.14 1.905160238e+02 1.905160238e+02 1.16 1.812551796e+02 1.812551796e+02 1.18 1.723912090e+02 1.723912090e+02 1.20 1.639080328e+02 1.639080328e+02 1.22 1.557902108e+02 1.557902108e+02 1.24 1.480229170e+02 1.480229170e+02 1.26 1.405919142e+02 1.405919142e+02 1.28 1.334835309e+02 1.334835309e+02 1.30 1.266846385e+02 1.266846385e+02 1.32 1.201826298e+02 1.201826298e+02 1.34 1.139653978e+02 1.139653978e+02 1.36 1.080213163e+02 1.080213163e+02 1.38 1.023392204e+02 1.023392204e+02 1.40 9.690838818e+01 9.690838818e+01 1.42 9.171852345e+01 9.171852345e+01 1.44 8.675973844e+01 8.675973844e+01 1.46 8.202253788e+01 8.202253788e+01 1.48 7.749780338e+01 7.749780338e+01 1.50 7.317677856e+01 7.317677856e+01 1.52 6.905105475e+01 6.905105475e+01 1.54 6.511255723e+01 6.511255723e+01 1.56 6.135353213e+01 6.135353213e+01 1.58 5.776653371e+01 5.776653371e+01 1.60 5.434441229e+01 5.434441229e+01 1.62 5.108030258e+01 5.108030258e+01 1.64 4.796761248e+01 4.796761248e+01 1.66 4.500001237e+01 4.500001237e+01 1.68 4.217142481e+01 4.217142481e+01 1.70 3.947601461e+01 3.947601461e+01 1.72 3.690817935e+01 3.690817935e+01 1.74 3.446254025e+01 3.446254025e+01 1.76 3.213393339e+01 3.213393339e+01 1.78 2.991740133e+01 2.991740133e+01 1.80 2.780818495e+01 2.780818495e+01 1.82 2.580171578e+01 2.580171578e+01 1.84 2.389360844e+01 2.389360844e+01 1.86 2.207965355e+01 2.207965355e+01 1.88 2.035581081e+01 2.035581081e+01 1.90 1.871820237e+01 1.871820237e+01 1.92 1.716310651e+01 1.716310651e+01 1.94 1.568695149e+01 1.568695149e+01 1.96 1.428630971e+01 1.428630971e+01 1.98 1.295789208e+01 1.295789208e+01 2.00 1.169854256e+01 1.169854256e+01 2.02 1.050523300e+01 1.050523300e+01 2.04 9.375058074e+00 9.375058074e+00 2.06 8.305230541e+00 8.305230541e+00 2.08 7.293076571e+00 7.293076571e+00 2.10 6.336031316e+00 6.336031316e+00 2.12 5.431634645e+00 5.431634645e+00 2.14 4.577527028e+00 4.577527028e+00 2.16 3.771445599e+00 3.771445599e+00 2.18 3.011220359e+00 3.011220359e+00 2.20 2.294770530e+00 2.294770530e+00 2.22 1.620101048e+00 1.620101048e+00 2.24 9.852992004e-01 9.852992004e-01 2.26 3.885313778e-01 3.885313778e-01 2.28 -1.719600313e-01 -1.719600313e-01 2.30 -6.978596400e-01 -6.978596400e-01 2.32 -1.190781937e+00 -1.190781937e+00 2.34 -1.652274054e+00 -1.652274054e+00 2.36 -2.083818427e+00 -2.083818427e+00 2.38 -2.486835352e+00 -2.486835352e+00 2.40 -2.862685443e+00 -2.862685443e+00 2.42 -3.212671995e+00 -3.212671995e+00 2.44 -3.538043258e+00 -3.538043258e+00 2.46 -3.839994620e+00 -3.839994620e+00 2.48 -4.119670707e+00 -4.119670707e+00 2.50 -4.378167403e+00 -4.378167403e+00 2.52 -4.616533790e+00 -4.616533790e+00 2.54 -4.835774017e+00 -4.835774017e+00 2.56 -5.036849088e+00 -5.036849088e+00 2.58 -5.220678593e+00 -5.220678593e+00 2.60 -5.388142365e+00 -5.388142365e+00 2.62 -5.540082069e+00 -5.540082069e+00 2.64 -5.677302743e+00 -5.677302743e+00 2.66 -5.800574263e+00 -5.800574263e+00 2.68 -5.910632763e+00 -5.910632763e+00 2.70 -6.008181998e+00 -6.008181998e+00 2.72 -6.093894650e+00 -6.093894650e+00 2.74 -6.168413585e+00 -6.168413585e+00 2.76 -6.232353066e+00 -6.232353066e+00 2.78 -6.286299912e+00 -6.286299912e+00 2.80 -6.330814616e+00 -6.330814616e+00 2.82 -6.366432419e+00 -6.366432419e+00 2.84 -6.393664342e+00 -6.393664342e+00 2.86 -6.412998179e+00 -6.412998179e+00 2.88 -6.424899447e+00 -6.424899447e+00 2.90 -6.429812307e+00 -6.429812307e+00 2.92 -6.428160438e+00 -6.428160438e+00 2.94 -6.420347889e+00 -6.420347889e+00 2.96 -6.406759889e+00 -6.406759889e+00 2.98 -6.387763628e+00 -6.387763628e+00 3.00 -6.363709008e+00 -6.363709008e+00 3.02 -6.334929365e+00 -6.334929365e+00 3.04 -6.301742160e+00 -6.301742160e+00 3.06 -6.264449647e+00 -6.264449647e+00 3.08 -6.223339510e+00 -6.223339510e+00 3.10 -6.178685478e+00 -6.178685478e+00 3.12 -6.130747917e+00 -6.130747917e+00 3.14 -6.079774392e+00 -6.079774392e+00 3.16 -6.026000217e+00 -6.026000217e+00 3.18 -5.969648974e+00 -5.969648974e+00 3.20 -5.910933015e+00 -5.910933015e+00 3.22 -5.850053947e+00 -5.850053947e+00 3.24 -5.787203090e+00 -5.787203090e+00 3.26 -5.722561926e+00 -5.722561926e+00 3.28 -5.656302525e+00 -5.656302525e+00 3.30 -5.588587951e+00 -5.588587951e+00 3.32 -5.519572660e+00 -5.519572660e+00 3.34 -5.449402874e+00 -5.449402874e+00 3.36 -5.378216945e+00 -5.378216945e+00 3.38 -5.306145703e+00 -5.306145703e+00 3.40 -5.233312786e+00 -5.233312786e+00 3.42 -5.159834966e+00 -5.159834966e+00 3.44 -5.085822453e+00 -5.085822453e+00 3.46 -5.011379188e+00 -5.011379188e+00 3.48 -4.936603129e+00 -4.936603129e+00 3.50 -4.861586521e+00 -4.861586521e+00 3.52 -4.786416156e+00 -4.786416156e+00 3.54 -4.711173622e+00 -4.711173622e+00 3.56 -4.635935544e+00 -4.635935544e+00 3.58 -4.560773811e+00 -4.560773811e+00 3.60 -4.485755798e+00 -4.485755798e+00 3.62 -4.410942234e+00 -4.410942234e+00 3.64 -4.335915498e+00 -4.335915498e+00 3.66 -4.258613616e+00 -4.258613616e+00 3.68 -4.182414642e+00 -4.182414642e+00 3.70 -4.109271004e+00 -4.109271004e+00 3.72 -4.036579019e+00 -4.036579019e+00 3.74 -3.964380356e+00 -3.964380356e+00 3.76 -3.892713620e+00 -3.892713620e+00 3.78 -3.821614505e+00 -3.821614505e+00 3.80 -3.751115933e+00 -3.751115933e+00 3.82 -3.681248196e+00 -3.681248196e+00 3.84 -3.612039083e+00 -3.612039083e+00 3.86 -3.543514007e+00 -3.543514007e+00 3.88 -3.475696127e+00 -3.475696127e+00 3.90 -3.408606462e+00 -3.408606462e+00 3.92 -3.342264002e+00 -3.342264002e+00 3.94 -3.276685814e+00 -3.276685814e+00 3.96 -3.211887143e+00 -3.211887143e+00 3.98 -3.147881506e+00 -3.147881506e+00 4.00 -3.084680791e+00 -3.084680791e+00 4.02 -3.022295340e+00 -3.022295340e+00 4.04 -2.960734037e+00 -2.960734037e+00 4.06 -2.900004387e+00 -2.900004387e+00 4.08 -2.840112595e+00 -2.840112595e+00 4.10 -2.781063640e+00 -2.781063640e+00 4.12 -2.722861347e+00 -2.722861347e+00 4.14 -2.665508451e+00 -2.665508451e+00 4.16 -2.609006668e+00 -2.609006668e+00 4.18 -2.553356750e+00 -2.553356750e+00 4.20 -2.498558551e+00 -2.498558551e+00 4.22 -2.444611079e+00 -2.444611079e+00 4.24 -2.391512551e+00 -2.391512551e+00 4.26 -2.339260445e+00 -2.339260445e+00 4.28 -2.287851550e+00 -2.287851550e+00 4.30 -2.237282013e+00 -2.237282013e+00 4.32 -2.187547382e+00 -2.187547382e+00 4.34 -2.138642653e+00 -2.138642653e+00 4.36 -2.090562303e+00 -2.090562303e+00 4.38 -2.043300341e+00 -2.043300341e+00 4.40 -1.996850333e+00 -1.996850333e+00 4.42 -1.951205445e+00 -1.951205445e+00 4.44 -1.906358474e+00 -1.906358474e+00 4.46 -1.862301882e+00 -1.862301882e+00 4.48 -1.819027825e+00 -1.819027825e+00 4.50 -1.776528180e+00 -1.776528180e+00 4.52 -1.734794577e+00 -1.734794577e+00 4.54 -1.693818422e+00 -1.693818422e+00 4.56 -1.653590923e+00 -1.653590923e+00 4.58 -1.614103111e+00 -1.614103111e+00 4.60 -1.575345866e+00 -1.575345866e+00 4.62 -1.537309933e+00 -1.537309933e+00 4.64 -1.499985944e+00 -1.499985944e+00 4.66 -1.463364436e+00 -1.463364436e+00 4.68 -1.427435867e+00 -1.427435867e+00 4.70 -1.392190631e+00 -1.392190631e+00 4.72 -1.357619072e+00 -1.357619072e+00 4.74 -1.323711501e+00 -1.323711501e+00 4.76 -1.290458200e+00 -1.290458200e+00 4.78 -1.257849439e+00 -1.257849439e+00 4.80 -1.225875485e+00 -1.225875485e+00 4.82 -1.194526605e+00 -1.194526605e+00 4.84 -1.163793079e+00 -1.163793079e+00 4.86 -1.133665203e+00 -1.133665203e+00 4.88 -1.104133295e+00 -1.104133295e+00 4.90 -1.075187698e+00 -1.075187698e+00 4.92 -1.046818782e+00 -1.046818782e+00 4.94 -1.019016952e+00 -1.019016952e+00 4.96 -9.917726410e-01 -9.917726410e-01 4.98 -9.650763176e-01 -9.650763176e-01 5.00 -9.389184831e-01 -9.389184831e-01 5.02 -9.132896724e-01 -9.132896724e-01 5.04 -8.881804536e-01 -8.881804536e-01 5.06 -8.635814274e-01 -8.635814274e-01 5.08 -8.394832264e-01 -8.394832264e-01 5.10 -8.158765151e-01 -8.158765151e-01 5.12 -7.927193799e-01 -7.927193799e-01 5.14 -7.678309601e-01 -7.678309601e-01 5.16 -7.310305008e-01 -7.310305008e-01 5.18 -6.628755564e-01 -6.628755564e-01 5.20 -5.990066456e-01 -5.990066456e-01 5.22 -5.813274896e-01 -5.813274896e-01 5.24 -5.639754562e-01 -5.639754562e-01 5.26 -5.469438498e-01 -5.469438498e-01 5.28 -5.302260783e-01 -5.302260783e-01 5.30 -5.138156560e-01 -5.138156560e-01 5.32 -4.977062051e-01 -4.977062051e-01 5.34 -4.818914579e-01 -4.818914579e-01 5.36 -4.663652582e-01 -4.663652582e-01 5.38 -4.511215627e-01 -4.511215627e-01 5.40 -4.361544421e-01 -4.361544421e-01 5.42 -4.214580817e-01 -4.214580817e-01 5.44 -4.070267828e-01 -4.070267828e-01 5.46 -3.928549620e-01 -3.928549620e-01 5.48 -3.789371525e-01 -3.789371525e-01 5.50 -3.652680031e-01 -3.652680031e-01 5.52 -3.518422786e-01 -3.518422786e-01 5.54 -3.386548585e-01 -3.386548585e-01 5.56 -3.257007369e-01 -3.257007369e-01 5.58 -3.129750211e-01 -3.129750211e-01 5.60 -3.004729306e-01 -3.004729306e-01 5.62 -2.881897954e-01 -2.881897954e-01 5.64 -2.761210548e-01 -2.761210548e-01 5.66 -2.642622553e-01 -2.642622553e-01 5.68 -2.526090492e-01 -2.526090492e-01 5.70 -2.411571925e-01 -2.411571925e-01 5.72 -2.299025427e-01 -2.299025427e-01 5.74 -2.188410574e-01 -2.188410574e-01 5.76 -2.079687921e-01 -2.079687921e-01 5.78 -1.972818987e-01 -1.972818987e-01 5.80 -1.867766236e-01 -1.867766236e-01 5.82 -1.764493066e-01 -1.764493066e-01 5.84 -1.662963800e-01 -1.662963800e-01 5.86 -1.563143676e-01 -1.563143676e-01 5.88 -1.464998844e-01 -1.464998844e-01 5.90 -1.368496373e-01 -1.368496373e-01 5.92 -1.274056788e-01 -1.274056788e-01 5.94 -1.188419835e-01 -1.188419835e-01 5.96 -1.105693171e-01 -1.105693171e-01 5.98 -8.243130235e-02 -8.243130235e-02 6.00 -4.233616169e-22 -4.227301317e-22