# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--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 2022-05-24 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 -3.778147219e+02 -3.778147219e+02 1.04 -3.601435489e+02 -3.601435489e+02 1.06 -3.438685288e+02 -3.438685288e+02 1.08 -3.288194618e+02 -3.288194618e+02 1.10 -3.145624541e+02 -3.145624541e+02 1.12 -3.008272526e+02 -3.008272526e+02 1.14 -2.876852498e+02 -2.876852498e+02 1.16 -2.751883655e+02 -2.751883655e+02 1.18 -2.632937240e+02 -2.632937240e+02 1.20 -2.519625265e+02 -2.519625265e+02 1.22 -2.411319739e+02 -2.411319739e+02 1.24 -2.307997610e+02 -2.307997610e+02 1.26 -2.211046092e+02 -2.211046092e+02 1.28 -2.122221375e+02 -2.122221375e+02 1.30 -2.040470240e+02 -2.040470240e+02 1.32 -1.963020742e+02 -1.963020742e+02 1.34 -1.887300183e+02 -1.887300183e+02 1.36 -1.812097605e+02 -1.812097605e+02 1.38 -1.737192312e+02 -1.737192312e+02 1.40 -1.662452516e+02 -1.662452516e+02 1.42 -1.587181647e+02 -1.587181647e+02 1.44 -1.510633030e+02 -1.510633030e+02 1.46 -1.432230522e+02 -1.432230522e+02 1.48 -1.351879444e+02 -1.351879444e+02 1.50 -1.270324361e+02 -1.270324361e+02 1.52 -1.188517077e+02 -1.188517077e+02 1.54 -1.107163176e+02 -1.107163176e+02 1.56 -1.026710316e+02 -1.026710316e+02 1.58 -9.475361859e+01 -9.475361859e+01 1.60 -8.698517700e+01 -8.698517700e+01 1.62 -7.939192420e+01 -7.939192420e+01 1.64 -7.204959518e+01 -7.204959518e+01 1.66 -6.506806603e+01 -6.506806603e+01 1.68 -5.851921556e+01 -5.851921556e+01 1.70 -5.239552821e+01 -5.239552821e+01 1.72 -4.666189759e+01 -4.666189759e+01 1.74 -4.128927082e+01 -4.128927082e+01 1.76 -3.625778468e+01 -3.625778468e+01 1.78 -3.153093731e+01 -3.153093731e+01 1.80 -2.705861937e+01 -2.705861937e+01 1.82 -2.279372017e+01 -2.279372017e+01 1.84 -1.871047765e+01 -1.871047765e+01 1.86 -1.481322717e+01 -1.481322717e+01 1.88 -1.135993556e+01 -1.135993556e+01 1.90 -8.570614705e+00 -8.570614705e+00 1.92 -6.475766199e+00 -6.475766199e+00 1.94 -4.943496153e+00 -4.943496153e+00 1.96 -3.847178812e+00 -3.847178812e+00 1.98 -3.090174701e+00 -3.090174701e+00 2.00 -2.599216752e+00 -2.599216752e+00 2.02 -2.315809146e+00 -2.315809146e+00 2.04 -2.191507922e+00 -2.191507922e+00 2.06 -2.186035083e+00 -2.186035083e+00 2.08 -2.264471549e+00 -2.264471549e+00 2.10 -2.397332403e+00 -2.397332403e+00 2.12 -2.561108450e+00 -2.561108450e+00 2.14 -2.738132347e+00 -2.738132347e+00 2.16 -2.914724095e+00 -2.914724095e+00 2.18 -3.080022425e+00 -3.080022425e+00 2.20 -3.227086521e+00 -3.227086521e+00 2.22 -3.355096533e+00 -3.355096533e+00 2.24 -3.468408858e+00 -3.468408858e+00 2.26 -3.571898903e+00 -3.571898903e+00 2.28 -3.668782156e+00 -3.668782156e+00 2.30 -3.758022932e+00 -3.758022932e+00 2.32 -3.837706835e+00 -3.837706835e+00 2.34 -3.906111692e+00 -3.906111692e+00 2.36 -3.961262668e+00 -3.961262668e+00 2.38 -4.002148618e+00 -4.002148618e+00 2.40 -4.029033733e+00 -4.029033733e+00 2.42 -4.042951284e+00 -4.042951284e+00 2.44 -4.045640202e+00 -4.045640202e+00 2.46 -4.039072832e+00 -4.039072832e+00 2.48 -4.024707308e+00 -4.024707308e+00 2.50 -4.003817284e+00 -4.003817284e+00 2.52 -3.977623736e+00 -3.977623736e+00 2.54 -3.946978783e+00 -3.946978783e+00 2.56 -3.912705848e+00 -3.912705848e+00 2.58 -3.875546571e+00 -3.875546571e+00 2.60 -3.836221274e+00 -3.836221274e+00 2.62 -3.795652225e+00 -3.795652225e+00 2.64 -3.754724371e+00 -3.754724371e+00 2.66 -3.714112721e+00 -3.714112721e+00 2.68 -3.674053986e+00 -3.674053986e+00 2.70 -3.634403397e+00 -3.634403397e+00 2.72 -3.594749394e+00 -3.594749394e+00 2.74 -3.554474751e+00 -3.554474751e+00 2.76 -3.512858128e+00 -3.512858128e+00 2.78 -3.469248854e+00 -3.469248854e+00 2.80 -3.423042705e+00 -3.423042705e+00 2.82 -3.373856197e+00 -3.373856197e+00 2.84 -3.321711098e+00 -3.321711098e+00 2.86 -3.267294859e+00 -3.267294859e+00 2.88 -3.211697887e+00 -3.211697887e+00 2.90 -3.156165690e+00 -3.156165690e+00 2.92 -3.102224207e+00 -3.102224207e+00 2.94 -3.051509379e+00 -3.051509379e+00 2.96 -3.005408312e+00 -3.005408312e+00 2.98 -2.964891577e+00 -2.964891577e+00 3.00 -2.930637348e+00 -2.930637348e+00 3.02 -2.901066580e+00 -2.901066580e+00 3.04 -2.867233091e+00 -2.867233091e+00 3.06 -2.819079286e+00 -2.819079286e+00 3.08 -2.746987921e+00 -2.746987921e+00 3.10 -2.641803389e+00 -2.641803389e+00 3.12 -2.495156195e+00 -2.495156195e+00 3.14 -2.299709408e+00 -2.299709408e+00 3.16 -2.049475108e+00 -2.049475108e+00 3.18 -1.740225358e+00 -1.740225358e+00 3.20 -1.372928443e+00 -1.372928443e+00 3.22 -9.684125929e-01 -9.684125929e-01 3.24 -5.520081970e-01 -5.520081970e-01 3.26 -1.461648499e-01 -1.461648499e-01 3.28 2.306260268e-01 2.306260268e-01 3.30 5.651105380e-01 5.651105380e-01 3.32 8.502282540e-01 8.502282540e-01 3.34 1.085155667e+00 1.085155667e+00 3.36 1.274170017e+00 1.274170017e+00 3.38 1.424598149e+00 1.424598149e+00 3.40 1.544654286e+00 1.544654286e+00 3.42 1.641870191e+00 1.641870191e+00 3.44 1.722233990e+00 1.722233990e+00 3.46 1.790091558e+00 1.790091558e+00 3.48 1.848463772e+00 1.848463772e+00 3.50 1.899479246e+00 1.899479246e+00 3.52 1.944750243e+00 1.944750243e+00 3.54 1.985624615e+00 1.985624615e+00 3.56 2.023307076e+00 2.023307076e+00 3.58 2.058791730e+00 2.058791730e+00 3.60 2.092747131e+00 2.092747131e+00 3.62 2.125627620e+00 2.125627620e+00 3.64 2.157713973e+00 2.157713973e+00 3.66 2.189139347e+00 2.189139347e+00 3.68 2.219920254e+00 2.219920254e+00 3.70 2.249984312e+00 2.249984312e+00 3.72 2.279192663e+00 2.279192663e+00 3.74 2.307358888e+00 2.307358888e+00 3.76 2.334264077e+00 2.334264077e+00 3.78 2.359667279e+00 2.359667279e+00 3.80 2.383311364e+00 2.383311364e+00 3.82 2.404924546e+00 2.404924546e+00 3.84 2.424216728e+00 2.424216728e+00 3.86 2.440891025e+00 2.440891025e+00 3.88 2.454789527e+00 2.454789527e+00 3.90 2.465812862e+00 2.465812862e+00 3.92 2.473772408e+00 2.473772408e+00 3.94 2.478508914e+00 2.478508914e+00 3.96 2.480253849e+00 2.480253849e+00 3.98 2.479610291e+00 2.479610291e+00 4.00 2.476913609e+00 2.476913609e+00 4.02 2.472217178e+00 2.472217178e+00 4.04 2.465339697e+00 2.465339697e+00 4.06 2.455912176e+00 2.455912176e+00 4.08 2.443421851e+00 2.443421851e+00 4.10 2.427254381e+00 2.427254381e+00 4.12 2.406731946e+00 2.406731946e+00 4.14 2.381139118e+00 2.381139118e+00 4.16 2.349748768e+00 2.349748768e+00 4.18 2.311861625e+00 2.311861625e+00 4.20 2.266828235e+00 2.266828235e+00 4.22 2.214063282e+00 2.214063282e+00 4.24 2.153061883e+00 2.153061883e+00 4.26 2.083409081e+00 2.083409081e+00 4.28 2.004781498e+00 2.004781498e+00 4.30 1.916905006e+00 1.916905006e+00 4.32 1.819547515e+00 1.819547515e+00 4.34 1.712533816e+00 1.712533816e+00 4.36 1.595732724e+00 1.595732724e+00 4.38 1.469045278e+00 1.469045278e+00 4.40 1.332388451e+00 1.332388451e+00 4.42 1.185680359e+00 1.185680359e+00 4.44 1.028825683e+00 1.028825683e+00 4.46 8.617073330e-01 8.617073330e-01 4.48 6.841886491e-01 6.841886491e-01 4.50 4.961307063e-01 4.961307063e-01 4.52 2.974568380e-01 2.974568380e-01 4.54 8.835626151e-02 8.835626151e-02 4.56 -1.210228417e-01 -1.210228417e-01 4.58 -2.468956350e-01 -2.468956350e-01 4.60 -1.810071705e-01 -1.810071705e-01 4.62 1.652883225e-01 1.652883225e-01 4.64 8.505092551e-01 8.505092551e-01 4.66 1.894998244e+00 1.894998244e+00 4.68 3.277594876e+00 3.277594876e+00 4.70 4.938717236e+00 4.938717236e+00 4.72 6.789905873e+00 6.789905873e+00 4.74 8.728020370e+00 8.728020370e+00 4.76 1.065068462e+01 1.065068462e+01 4.78 1.246942786e+01 1.246942786e+01 4.80 1.411783264e+01 1.411783264e+01 4.82 1.555386654e+01 1.555386654e+01 4.84 1.675739723e+01 1.675739723e+01 4.86 1.772458942e+01 1.772458942e+01 4.88 1.846161667e+01 1.846161667e+01 4.90 1.897889515e+01 1.897889515e+01 4.92 1.928693560e+01 1.928693560e+01 4.94 1.939394105e+01 1.939394105e+01 4.96 1.930509384e+01 1.930509384e+01 4.98 1.902297197e+01 1.902297197e+01 5.00 1.854899046e+01 1.854899046e+01 5.02 1.788532516e+01 1.788532516e+01 5.04 1.703735086e+01 1.703735086e+01 5.06 1.601809444e+01 1.601809444e+01 5.08 1.484750705e+01 1.484750705e+01 5.10 1.355060407e+01 1.355060407e+01 5.12 1.215708729e+01 1.215708729e+01 5.14 1.070071903e+01 1.070071903e+01 5.16 9.218391672e+00 9.218391672e+00 5.18 7.748811930e+00 7.748811930e+00 5.20 6.330788494e+00 6.330788494e+00 5.22 5.001545553e+00 5.001545553e+00 5.24 3.795424611e+00 3.795424611e+00 5.26 2.739609287e+00 2.739609287e+00 5.28 1.851559457e+00 1.851559457e+00 5.30 1.137972138e+00 1.137972138e+00 5.32 5.946845527e-01 5.946845527e-01 5.34 2.077410378e-01 2.077410378e-01 5.36 -4.445740334e-02 -4.445740334e-02 5.38 -1.881786937e-01 -1.881786937e-01 5.40 -2.510682137e-01 -2.510682137e-01 5.42 -2.591109948e-01 -2.591109948e-01 5.44 -2.343686893e-01 -2.343686893e-01 5.46 -1.937821244e-01 -1.937821244e-01 5.48 -1.490344159e-01 -1.490344159e-01 5.50 -1.072125352e-01 -1.072125352e-01 5.52 -7.188790783e-02 -7.188790783e-02 5.54 -4.424783893e-02 -4.424783893e-02 5.56 -2.404740958e-02 -2.404740958e-02 5.58 -1.031445544e-02 -1.031445544e-02 5.60 -1.790562310e-03 -1.790562310e-03 5.62 2.811587036e-03 2.811587036e-03 5.64 4.671816832e-03 4.671816832e-03 5.66 4.793305823e-03 4.793305823e-03 5.68 3.974468824e-03 3.974468824e-03 5.70 2.804405342e-03 2.804405342e-03 5.72 1.676377257e-03 1.676377257e-03 5.74 8.094127490e-04 8.094127490e-04 5.76 2.781127212e-04 2.781127212e-04 5.78 4.606104246e-05 4.606104246e-05 5.80 1.704007736e-07 1.704007736e-07 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