# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Al-Fe # implementation = 2025--Sharifi-H--Cu-Al-Fe--LAMMPS--ipr1 # composition = AlCuFe2 # 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 3.390743076e+02 3.390743076e+02 1.00 3.026287908e+02 3.026287908e+02 1.02 2.704388104e+02 2.704388104e+02 1.04 2.421672782e+02 2.421672782e+02 1.06 2.208535641e+02 2.208535641e+02 1.08 2.060159817e+02 2.060159817e+02 1.10 1.955603788e+02 1.955603788e+02 1.12 1.879387233e+02 1.879387233e+02 1.14 1.820280222e+02 1.820280222e+02 1.16 1.770324682e+02 1.770324682e+02 1.18 1.724057156e+02 1.724057156e+02 1.20 1.677893733e+02 1.677893733e+02 1.22 1.629646083e+02 1.629646083e+02 1.24 1.578143637e+02 1.578143637e+02 1.26 1.522940431e+02 1.522940431e+02 1.28 1.464089947e+02 1.464089947e+02 1.30 1.401974018e+02 1.401974018e+02 1.32 1.337174416e+02 1.337174416e+02 1.34 1.270378371e+02 1.270378371e+02 1.36 1.202310336e+02 1.202310336e+02 1.38 1.133684136e+02 1.133684136e+02 1.40 1.065170769e+02 1.065170769e+02 1.42 9.973780625e+01 9.973780625e+01 1.44 9.308393170e+01 9.308393170e+01 1.46 8.660083422e+01 8.660083422e+01 1.48 8.032592706e+01 8.032592706e+01 1.50 7.428897754e+01 7.428897754e+01 1.52 6.851262772e+01 6.851262772e+01 1.54 6.301304683e+01 6.301304683e+01 1.56 5.780064744e+01 5.780064744e+01 1.58 5.288082385e+01 5.288082385e+01 1.60 4.825468132e+01 4.825468132e+01 1.62 4.391973173e+01 4.391973173e+01 1.64 3.987053937e+01 3.987053937e+01 1.66 3.609930848e+01 3.609930848e+01 1.68 3.259641053e+01 3.259641053e+01 1.70 2.935084942e+01 2.935084942e+01 1.72 2.635065990e+01 2.635065990e+01 1.74 2.358320534e+01 2.358320534e+01 1.76 2.103543840e+01 2.103543840e+01 1.78 1.869414805e+01 1.869414805e+01 1.80 1.654616732e+01 1.654616732e+01 1.82 1.457853574e+01 1.457853574e+01 1.84 1.277863617e+01 1.277863617e+01 1.86 1.113429888e+01 1.113429888e+01 1.88 9.633864567e+00 9.633864567e+00 1.90 8.266244754e+00 8.266244754e+00 1.92 7.020960530e+00 7.020960530e+00 1.94 5.888163746e+00 5.888163746e+00 1.96 4.858644436e+00 4.858644436e+00 1.98 3.923826969e+00 3.923826969e+00 2.00 3.075757483e+00 3.075757483e+00 2.02 2.307084736e+00 2.307084736e+00 2.04 1.611049340e+00 1.611049340e+00 2.06 9.815509972e-01 9.815509972e-01 2.08 4.130382821e-01 4.130382821e-01 2.10 -9.958819553e-02 -9.958819553e-02 2.12 -5.610185535e-01 -5.610185535e-01 2.14 -9.755694141e-01 -9.755694141e-01 2.16 -1.347211789e+00 -1.347211789e+00 2.18 -1.679599158e+00 -1.679599158e+00 2.20 -1.976092622e+00 -1.976092622e+00 2.22 -2.239783575e+00 -2.239783575e+00 2.24 -2.473514602e+00 -2.473514602e+00 2.26 -2.679898842e+00 -2.679898842e+00 2.28 -2.861337821e+00 -2.861337821e+00 2.30 -3.020037929e+00 -3.020037929e+00 2.32 -3.158025660e+00 -3.158025660e+00 2.34 -3.277161658e+00 -3.277161658e+00 2.36 -3.379153699e+00 -3.379153699e+00 2.38 -3.465568697e+00 -3.465568697e+00 2.40 -3.537843758e+00 -3.537843758e+00 2.42 -3.597300059e+00 -3.597300059e+00 2.44 -3.645158909e+00 -3.645158909e+00 2.46 -3.682539978e+00 -3.682539978e+00 2.48 -3.710467259e+00 -3.710467259e+00 2.50 -3.729876728e+00 -3.729876728e+00 2.52 -3.741623434e+00 -3.741623434e+00 2.54 -3.746488034e+00 -3.746488034e+00 2.56 -3.745182824e+00 -3.745182824e+00 2.58 -3.738357293e+00 -3.738357293e+00 2.60 -3.726603264e+00 -3.726603264e+00 2.62 -3.710459615e+00 -3.710459615e+00 2.64 -3.690416642e+00 -3.690416642e+00 2.66 -3.666920081e+00 -3.666920081e+00 2.68 -3.640374811e+00 -3.640374811e+00 2.70 -3.611148265e+00 -3.611148265e+00 2.72 -3.579573578e+00 -3.579573578e+00 2.74 -3.545952479e+00 -3.545952479e+00 2.76 -3.510557956e+00 -3.510557956e+00 2.78 -3.473636712e+00 -3.473636712e+00 2.80 -3.435411421e+00 -3.435411421e+00 2.82 -3.396082802e+00 -3.396082802e+00 2.84 -3.355831531e+00 -3.355831531e+00 2.86 -3.314819993e+00 -3.314819993e+00 2.88 -3.273193898e+00 -3.273193898e+00 2.90 -3.231083755e+00 -3.231083755e+00 2.92 -3.188606237e+00 -3.188606237e+00 2.94 -3.145865425e+00 -3.145865425e+00 2.96 -3.102953956e+00 -3.102953956e+00 2.98 -3.059954065e+00 -3.059954065e+00 3.00 -3.016938551e+00 -3.016938551e+00 3.02 -2.973742783e+00 -2.973742783e+00 3.04 -2.927564249e+00 -2.927564249e+00 3.06 -2.877112515e+00 -2.877112515e+00 3.08 -2.834797926e+00 -2.834797926e+00 3.10 -2.792885114e+00 -2.792885114e+00 3.12 -2.751241964e+00 -2.751241964e+00 3.14 -2.709895343e+00 -2.709895343e+00 3.16 -2.668867962e+00 -2.668867962e+00 3.18 -2.628178801e+00 -2.628178801e+00 3.20 -2.587843495e+00 -2.587843495e+00 3.22 -2.547874690e+00 -2.547874690e+00 3.24 -2.508282355e+00 -2.508282355e+00 3.26 -2.469074077e+00 -2.469074077e+00 3.28 -2.430255319e+00 -2.430255319e+00 3.30 -2.391829661e+00 -2.391829661e+00 3.32 -2.353799011e+00 -2.353799011e+00 3.34 -2.316163799e+00 -2.316163799e+00 3.36 -2.278923154e+00 -2.278923154e+00 3.38 -2.242075058e+00 -2.242075058e+00 3.40 -2.205616487e+00 -2.205616487e+00 3.42 -2.169543540e+00 -2.169543540e+00 3.44 -2.133851552e+00 -2.133851552e+00 3.46 -2.098535196e+00 -2.098535196e+00 3.48 -2.063588573e+00 -2.063588573e+00 3.50 -2.029005298e+00 -2.029005298e+00 3.52 -1.994778567e+00 -1.994778567e+00 3.54 -1.960901229e+00 -1.960901229e+00 3.56 -1.927365842e+00 -1.927365842e+00 3.58 -1.894164725e+00 -1.894164725e+00 3.60 -1.861290008e+00 -1.861290008e+00 3.62 -1.828733678e+00 -1.828733678e+00 3.64 -1.796487612e+00 -1.796487612e+00 3.66 -1.764543624e+00 -1.764543624e+00 3.68 -1.732893489e+00 -1.732893489e+00 3.70 -1.701528984e+00 -1.701528984e+00 3.72 -1.670441920e+00 -1.670441920e+00 3.74 -1.639624166e+00 -1.639624166e+00 3.76 -1.609067689e+00 -1.609067689e+00 3.78 -1.578764582e+00 -1.578764582e+00 3.80 -1.548707097e+00 -1.548707097e+00 3.82 -1.518887680e+00 -1.518887680e+00 3.84 -1.489299009e+00 -1.489299009e+00 3.86 -1.459934031e+00 -1.459934031e+00 3.88 -1.430786004e+00 -1.430786004e+00 3.90 -1.401848542e+00 -1.401848542e+00 3.92 -1.373115664e+00 -1.373115664e+00 3.94 -1.344581845e+00 -1.344581845e+00 3.96 -1.316242068e+00 -1.316242068e+00 3.98 -1.288091888e+00 -1.288091888e+00 4.00 -1.260127489e+00 -1.260127489e+00 4.02 -1.232345753e+00 -1.232345753e+00 4.04 -1.204744323e+00 -1.204744323e+00 4.06 -1.177321675e+00 -1.177321675e+00 4.08 -1.150077190e+00 -1.150077190e+00 4.10 -1.123011220e+00 -1.123011220e+00 4.12 -1.096125162e+00 -1.096125162e+00 4.14 -1.069421521e+00 -1.069421521e+00 4.16 -1.042903973e+00 -1.042903973e+00 4.18 -1.016577418e+00 -1.016577418e+00 4.20 -9.904480304e-01 -9.904480304e-01 4.22 -9.645232922e-01 -9.645232922e-01 4.24 -9.388120139e-01 -9.388120139e-01 4.26 -9.131821115e-01 -9.131821115e-01 4.28 -8.845572123e-01 -8.845572123e-01 4.30 -8.421315612e-01 -8.421315612e-01 4.32 -7.838071107e-01 -7.838071107e-01 4.34 -7.569720736e-01 -7.569720736e-01 4.36 -7.373223436e-01 -7.373223436e-01 4.38 -7.182273080e-01 -7.182273080e-01 4.40 -6.996759407e-01 -6.996759407e-01 4.42 -6.816551407e-01 -6.816551407e-01 4.44 -6.641500294e-01 -6.641500294e-01 4.46 -6.471442619e-01 -6.471442619e-01 4.48 -6.306203451e-01 -6.306203451e-01 4.50 -6.145599527e-01 -6.145599527e-01 4.52 -5.989442303e-01 -5.989442303e-01 4.54 -5.837540838e-01 -5.837540838e-01 4.56 -5.689704454e-01 -5.689704454e-01 4.58 -5.545745121e-01 -5.545745121e-01 4.60 -5.405479556e-01 -5.405479556e-01 4.62 -5.268730991e-01 -5.268730991e-01 4.64 -5.135330618e-01 -5.135330618e-01 4.66 -5.005118715e-01 -5.005118715e-01 4.68 -4.877945445e-01 -4.877945445e-01 4.70 -4.753671371e-01 -4.753671371e-01 4.72 -4.632167693e-01 -4.632167693e-01 4.74 -4.513316244e-01 -4.513316244e-01 4.76 -4.397009281e-01 -4.397009281e-01 4.78 -4.283149095e-01 -4.283149095e-01 4.80 -4.171647487e-01 -4.171647487e-01 4.82 -4.062425127e-01 -4.062425127e-01 4.84 -3.955410850e-01 -3.955410850e-01 4.86 -3.850540900e-01 -3.850540900e-01 4.88 -3.747758159e-01 -3.747758159e-01 4.90 -3.647011376e-01 -3.647011376e-01 4.92 -3.541744406e-01 -3.541744406e-01 4.94 -3.350440873e-01 -3.350440873e-01 4.96 -2.851775330e-01 -2.851775330e-01 4.98 -1.668827147e-01 -1.668827147e-01 5.00 -3.852522395e-22 -3.847253291e-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 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